----------------------------- ------- 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: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.145171892978277 0.000000000000000 0.000000000000000 b -1.572585946489138 2.723798758587979 0.000000000000000 c 0.000000000000000 0.000000000000000 12.563001079999999 Atomic positions (fractional): *1 W 0.66666666666667 0.33333333333333 0.75000000000000 183.840 2 W 0.33333333333333 0.66666666666667 0.25000000000000 183.840 *3 S 0.66666666666667 0.33333333333333 0.12514213464748 32.065 4 S 0.33333333333333 0.66666666666667 0.62514213464748 32.065 5 S 0.66666666666667 0.33333333333333 0.37485786535252 32.065 6 S 0.33333333333333 0.66666666666667 0.87485786535252 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.145171892978277 0.000000000000000 0.000000000000000 b -1.572585946489138 2.723798758587979 0.000000000000000 c 0.000000000000000 0.000000000000000 12.563001079999999 Atomic positions (fractional): *1 W 0.66666666666667 0.33333333333333 0.75000000000000 183.840 > 1 2 W 0.33333333333333 0.66666666666667 0.25000000000000 183.840 > 2 *3 S 0.66666666666667 0.33333333333333 0.12514213464748 32.065 > 3 4 S 0.33333333333333 0.66666666666667 0.62514213464748 32.065 > 4 5 S 0.66666666666667 0.33333333333333 0.37485786535252 32.065 > 5 6 S 0.33333333333333 0.66666666666667 0.87485786535252 32.065 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.580687571913108 0.000000000000000 0.000000000000000 b -6.290343785956552 10.895195034351916 0.000000000000000 c 0.000000000000000 0.000000000000000 12.563001079999999 Atomic positions (fractional): *1 W 0.16666666666667 0.08333333333333 0.75000000000000 183.840 > 1 2 W 0.41666666666667 0.08333333333333 0.75000000000000 183.840 > 1 3 W 0.66666666666667 0.08333333333333 0.75000000000000 183.840 > 1 4 W 0.91666666666667 0.08333333333333 0.75000000000000 183.840 > 1 5 W 0.16666666666667 0.33333333333333 0.75000000000000 183.840 > 1 6 W 0.41666666666667 0.33333333333333 0.75000000000000 183.840 > 1 7 W 0.66666666666667 0.33333333333333 0.75000000000000 183.840 > 1 8 W 0.91666666666667 0.33333333333333 0.75000000000000 183.840 > 1 9 W 0.16666666666667 0.58333333333333 0.75000000000000 183.840 > 1 10 W 0.41666666666667 0.58333333333333 0.75000000000000 183.840 > 1 11 W 0.66666666666667 0.58333333333333 0.75000000000000 183.840 > 1 12 W 0.91666666666667 0.58333333333333 0.75000000000000 183.840 > 1 13 W 0.16666666666667 0.83333333333333 0.75000000000000 183.840 > 1 14 W 0.41666666666667 0.83333333333333 0.75000000000000 183.840 > 1 15 W 0.66666666666667 0.83333333333333 0.75000000000000 183.840 > 1 16 W 0.91666666666667 0.83333333333333 0.75000000000000 183.840 > 1 17 W 0.08333333333333 0.16666666666667 0.25000000000000 183.840 > 2 18 W 0.33333333333333 0.16666666666667 0.25000000000000 183.840 > 2 19 W 0.58333333333333 0.16666666666667 0.25000000000000 183.840 > 2 20 W 0.83333333333333 0.16666666666667 0.25000000000000 183.840 > 2 21 W 0.08333333333333 0.41666666666667 0.25000000000000 183.840 > 2 22 W 0.33333333333333 0.41666666666667 0.25000000000000 183.840 > 2 23 W 0.58333333333333 0.41666666666667 0.25000000000000 183.840 > 2 24 W 0.83333333333333 0.41666666666667 0.25000000000000 183.840 > 2 25 W 0.08333333333333 0.66666666666667 0.25000000000000 183.840 > 2 26 W 0.33333333333333 0.66666666666667 0.25000000000000 183.840 > 2 27 W 0.58333333333333 0.66666666666667 0.25000000000000 183.840 > 2 28 W 0.83333333333333 0.66666666666667 0.25000000000000 183.840 > 2 29 W 0.08333333333333 0.91666666666667 0.25000000000000 183.840 > 2 30 W 0.33333333333333 0.91666666666667 0.25000000000000 183.840 > 2 31 W 0.58333333333333 0.91666666666667 0.25000000000000 183.840 > 2 32 W 0.83333333333333 0.91666666666667 0.25000000000000 183.840 > 2 *33 S 0.16666666666667 0.08333333333333 0.12514213464748 32.065 > 3 34 S 0.41666666666667 0.08333333333333 0.12514213464748 32.065 > 3 35 S 0.66666666666667 0.08333333333333 0.12514213464748 32.065 > 3 36 S 0.91666666666667 0.08333333333333 0.12514213464748 32.065 > 3 37 S 0.16666666666667 0.33333333333333 0.12514213464748 32.065 > 3 38 S 0.41666666666667 0.33333333333333 0.12514213464748 32.065 > 3 39 S 0.66666666666667 0.33333333333333 0.12514213464748 32.065 > 3 40 S 0.91666666666667 0.33333333333333 0.12514213464748 32.065 > 3 41 S 0.16666666666667 0.58333333333333 0.12514213464748 32.065 > 3 42 S 0.41666666666667 0.58333333333333 0.12514213464748 32.065 > 3 43 S 0.66666666666667 0.58333333333333 0.12514213464748 32.065 > 3 44 S 0.91666666666667 0.58333333333333 0.12514213464748 32.065 > 3 45 S 0.16666666666667 0.83333333333333 0.12514213464748 32.065 > 3 46 S 0.41666666666667 0.83333333333333 0.12514213464748 32.065 > 3 47 S 0.66666666666667 0.83333333333333 0.12514213464748 32.065 > 3 48 S 0.91666666666667 0.83333333333333 0.12514213464748 32.065 > 3 49 S 0.08333333333333 0.16666666666667 0.62514213464748 32.065 > 4 50 S 0.33333333333333 0.16666666666667 0.62514213464748 32.065 > 4 51 S 0.58333333333333 0.16666666666667 0.62514213464748 32.065 > 4 52 S 0.83333333333333 0.16666666666667 0.62514213464748 32.065 > 4 53 S 0.08333333333333 0.41666666666667 0.62514213464748 32.065 > 4 54 S 0.33333333333333 0.41666666666667 0.62514213464748 32.065 > 4 55 S 0.58333333333333 0.41666666666667 0.62514213464748 32.065 > 4 56 S 0.83333333333333 0.41666666666667 0.62514213464748 32.065 > 4 57 S 0.08333333333333 0.66666666666667 0.62514213464748 32.065 > 4 58 S 0.33333333333333 0.66666666666667 0.62514213464748 32.065 > 4 59 S 0.58333333333333 0.66666666666667 0.62514213464748 32.065 > 4 60 S 0.83333333333333 0.66666666666667 0.62514213464748 32.065 > 4 61 S 0.08333333333333 0.91666666666667 0.62514213464748 32.065 > 4 62 S 0.33333333333333 0.91666666666667 0.62514213464748 32.065 > 4 63 S 0.58333333333333 0.91666666666667 0.62514213464748 32.065 > 4 64 S 0.83333333333333 0.91666666666667 0.62514213464748 32.065 > 4 65 S 0.16666666666667 0.08333333333333 0.37485786535252 32.065 > 5 66 S 0.41666666666667 0.08333333333333 0.37485786535252 32.065 > 5 67 S 0.66666666666667 0.08333333333333 0.37485786535252 32.065 > 5 68 S 0.91666666666667 0.08333333333333 0.37485786535252 32.065 > 5 69 S 0.16666666666667 0.33333333333333 0.37485786535252 32.065 > 5 70 S 0.41666666666667 0.33333333333333 0.37485786535252 32.065 > 5 71 S 0.66666666666667 0.33333333333333 0.37485786535252 32.065 > 5 72 S 0.91666666666667 0.33333333333333 0.37485786535252 32.065 > 5 73 S 0.16666666666667 0.58333333333333 0.37485786535252 32.065 > 5 74 S 0.41666666666667 0.58333333333333 0.37485786535252 32.065 > 5 75 S 0.66666666666667 0.58333333333333 0.37485786535252 32.065 > 5 76 S 0.91666666666667 0.58333333333333 0.37485786535252 32.065 > 5 77 S 0.16666666666667 0.83333333333333 0.37485786535252 32.065 > 5 78 S 0.41666666666667 0.83333333333333 0.37485786535252 32.065 > 5 79 S 0.66666666666667 0.83333333333333 0.37485786535252 32.065 > 5 80 S 0.91666666666667 0.83333333333333 0.37485786535252 32.065 > 5 81 S 0.08333333333333 0.16666666666667 0.87485786535252 32.065 > 6 82 S 0.33333333333333 0.16666666666667 0.87485786535252 32.065 > 6 83 S 0.58333333333333 0.16666666666667 0.87485786535252 32.065 > 6 84 S 0.83333333333333 0.16666666666667 0.87485786535252 32.065 > 6 85 S 0.08333333333333 0.41666666666667 0.87485786535252 32.065 > 6 86 S 0.33333333333333 0.41666666666667 0.87485786535252 32.065 > 6 87 S 0.58333333333333 0.41666666666667 0.87485786535252 32.065 > 6 88 S 0.83333333333333 0.41666666666667 0.87485786535252 32.065 > 6 89 S 0.08333333333333 0.66666666666667 0.87485786535252 32.065 > 6 90 S 0.33333333333333 0.66666666666667 0.87485786535252 32.065 > 6 91 S 0.58333333333333 0.66666666666667 0.87485786535252 32.065 > 6 92 S 0.83333333333333 0.66666666666667 0.87485786535252 32.065 > 6 93 S 0.08333333333333 0.91666666666667 0.87485786535252 32.065 > 6 94 S 0.33333333333333 0.91666666666667 0.87485786535252 32.065 > 6 95 S 0.58333333333333 0.91666666666667 0.87485786535252 32.065 > 6 96 S 0.83333333333333 0.91666666666667 0.87485786535252 32.065 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.2157505 0.0000000 0.0000000 0.0000000 13.2157505 0.0000000 0.0000000 0.0000000 5.8388270 -------------------------- Born effective charges -------------------------- 1 W -0.6028125 -0.0000000 0.0000000 0.0000000 -0.6028125 0.0000000 0.0000000 0.0000000 -0.4356972 2 W -0.6028125 -0.0000000 0.0000000 0.0000000 -0.6028125 0.0000000 0.0000000 0.0000000 -0.4356972 3 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 4 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 5 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 6 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 ---------------------------------------------------------------------------- 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: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 153 Number of blocks in projector: 142 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 40 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 37 Use standard eigh solver. Tree of FC basis block matrices: - (153, 149), data: False |-- (37, 35), data: True |-- (40, 40), data: True |-- (76, 74), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.098 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.103 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 153 Number of blocks in projector: 142 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 40 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 37 Use standard eigh solver. Tree of FC basis block matrices: - (153, 149), data: False |-- (37, 35), data: True |-- (40, 40), data: True |-- (76, 74), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.145171892978277 0.000000000000000 0.000000000000000 b -1.572585946489138 2.723798758587979 0.000000000000000 c 0.000000000000000 0.000000000000000 12.563001079999999 Atomic positions (fractional): 1 W 0.66666666666667 0.33333333333333 0.75000000000000 183.840 2 W 0.33333333333333 0.66666666666667 0.25000000000000 183.840 3 S 0.66666666666667 0.33333333333333 0.12514213464748 32.065 4 S 0.33333333333333 0.66666666666667 0.62514213464748 32.065 5 S 0.66666666666667 0.33333333333333 0.37485786535252 32.065 6 S 0.33333333333333 0.66666666666667 0.87485786535252 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.580687571913108 0.000000000000000 0.000000000000000 b -6.290343785956552 10.895195034351916 0.000000000000000 c 0.000000000000000 0.000000000000000 12.563001079999999 Atomic positions (fractional): 1 W 0.16666666666667 0.08333333333333 0.75000000000000 183.840 > 1 2 W 0.41666666666667 0.08333333333333 0.75000000000000 183.840 > 1 3 W 0.66666666666667 0.08333333333333 0.75000000000000 183.840 > 1 4 W 0.91666666666667 0.08333333333333 0.75000000000000 183.840 > 1 5 W 0.16666666666667 0.33333333333333 0.75000000000000 183.840 > 1 6 W 0.41666666666667 0.33333333333333 0.75000000000000 183.840 > 1 7 W 0.66666666666667 0.33333333333333 0.75000000000000 183.840 > 1 8 W 0.91666666666667 0.33333333333333 0.75000000000000 183.840 > 1 9 W 0.16666666666667 0.58333333333333 0.75000000000000 183.840 > 1 10 W 0.41666666666667 0.58333333333333 0.75000000000000 183.840 > 1 11 W 0.66666666666667 0.58333333333333 0.75000000000000 183.840 > 1 12 W 0.91666666666667 0.58333333333333 0.75000000000000 183.840 > 1 13 W 0.16666666666667 0.83333333333333 0.75000000000000 183.840 > 1 14 W 0.41666666666667 0.83333333333333 0.75000000000000 183.840 > 1 15 W 0.66666666666667 0.83333333333333 0.75000000000000 183.840 > 1 16 W 0.91666666666667 0.83333333333333 0.75000000000000 183.840 > 1 17 W 0.08333333333333 0.16666666666667 0.25000000000000 183.840 > 17 18 W 0.33333333333333 0.16666666666667 0.25000000000000 183.840 > 17 19 W 0.58333333333333 0.16666666666667 0.25000000000000 183.840 > 17 20 W 0.83333333333333 0.16666666666667 0.25000000000000 183.840 > 17 21 W 0.08333333333333 0.41666666666667 0.25000000000000 183.840 > 17 22 W 0.33333333333333 0.41666666666667 0.25000000000000 183.840 > 17 23 W 0.58333333333333 0.41666666666667 0.25000000000000 183.840 > 17 24 W 0.83333333333333 0.41666666666667 0.25000000000000 183.840 > 17 25 W 0.08333333333333 0.66666666666667 0.25000000000000 183.840 > 17 26 W 0.33333333333333 0.66666666666667 0.25000000000000 183.840 > 17 27 W 0.58333333333333 0.66666666666667 0.25000000000000 183.840 > 17 28 W 0.83333333333333 0.66666666666667 0.25000000000000 183.840 > 17 29 W 0.08333333333333 0.91666666666667 0.25000000000000 183.840 > 17 30 W 0.33333333333333 0.91666666666667 0.25000000000000 183.840 > 17 31 W 0.58333333333333 0.91666666666667 0.25000000000000 183.840 > 17 32 W 0.83333333333333 0.91666666666667 0.25000000000000 183.840 > 17 33 S 0.16666666666667 0.08333333333333 0.12514213464748 32.065 > 33 34 S 0.41666666666667 0.08333333333333 0.12514213464748 32.065 > 33 35 S 0.66666666666667 0.08333333333333 0.12514213464748 32.065 > 33 36 S 0.91666666666667 0.08333333333333 0.12514213464748 32.065 > 33 37 S 0.16666666666667 0.33333333333333 0.12514213464748 32.065 > 33 38 S 0.41666666666667 0.33333333333333 0.12514213464748 32.065 > 33 39 S 0.66666666666667 0.33333333333333 0.12514213464748 32.065 > 33 40 S 0.91666666666667 0.33333333333333 0.12514213464748 32.065 > 33 41 S 0.16666666666667 0.58333333333333 0.12514213464748 32.065 > 33 42 S 0.41666666666667 0.58333333333333 0.12514213464748 32.065 > 33 43 S 0.66666666666667 0.58333333333333 0.12514213464748 32.065 > 33 44 S 0.91666666666667 0.58333333333333 0.12514213464748 32.065 > 33 45 S 0.16666666666667 0.83333333333333 0.12514213464748 32.065 > 33 46 S 0.41666666666667 0.83333333333333 0.12514213464748 32.065 > 33 47 S 0.66666666666667 0.83333333333333 0.12514213464748 32.065 > 33 48 S 0.91666666666667 0.83333333333333 0.12514213464748 32.065 > 33 49 S 0.08333333333333 0.16666666666667 0.62514213464748 32.065 > 49 50 S 0.33333333333333 0.16666666666667 0.62514213464748 32.065 > 49 51 S 0.58333333333333 0.16666666666667 0.62514213464748 32.065 > 49 52 S 0.83333333333333 0.16666666666667 0.62514213464748 32.065 > 49 53 S 0.08333333333333 0.41666666666667 0.62514213464748 32.065 > 49 54 S 0.33333333333333 0.41666666666667 0.62514213464748 32.065 > 49 55 S 0.58333333333333 0.41666666666667 0.62514213464748 32.065 > 49 56 S 0.83333333333333 0.41666666666667 0.62514213464748 32.065 > 49 57 S 0.08333333333333 0.66666666666667 0.62514213464748 32.065 > 49 58 S 0.33333333333333 0.66666666666667 0.62514213464748 32.065 > 49 59 S 0.58333333333333 0.66666666666667 0.62514213464748 32.065 > 49 60 S 0.83333333333333 0.66666666666667 0.62514213464748 32.065 > 49 61 S 0.08333333333333 0.91666666666667 0.62514213464748 32.065 > 49 62 S 0.33333333333333 0.91666666666667 0.62514213464748 32.065 > 49 63 S 0.58333333333333 0.91666666666667 0.62514213464748 32.065 > 49 64 S 0.83333333333333 0.91666666666667 0.62514213464748 32.065 > 49 65 S 0.16666666666667 0.08333333333333 0.37485786535252 32.065 > 65 66 S 0.41666666666667 0.08333333333333 0.37485786535252 32.065 > 65 67 S 0.66666666666667 0.08333333333333 0.37485786535252 32.065 > 65 68 S 0.91666666666667 0.08333333333333 0.37485786535252 32.065 > 65 69 S 0.16666666666667 0.33333333333333 0.37485786535252 32.065 > 65 70 S 0.41666666666667 0.33333333333333 0.37485786535252 32.065 > 65 71 S 0.66666666666667 0.33333333333333 0.37485786535252 32.065 > 65 72 S 0.91666666666667 0.33333333333333 0.37485786535252 32.065 > 65 73 S 0.16666666666667 0.58333333333333 0.37485786535252 32.065 > 65 74 S 0.41666666666667 0.58333333333333 0.37485786535252 32.065 > 65 75 S 0.66666666666667 0.58333333333333 0.37485786535252 32.065 > 65 76 S 0.91666666666667 0.58333333333333 0.37485786535252 32.065 > 65 77 S 0.16666666666667 0.83333333333333 0.37485786535252 32.065 > 65 78 S 0.41666666666667 0.83333333333333 0.37485786535252 32.065 > 65 79 S 0.66666666666667 0.83333333333333 0.37485786535252 32.065 > 65 80 S 0.91666666666667 0.83333333333333 0.37485786535252 32.065 > 65 81 S 0.08333333333333 0.16666666666667 0.87485786535252 32.065 > 81 82 S 0.33333333333333 0.16666666666667 0.87485786535252 32.065 > 81 83 S 0.58333333333333 0.16666666666667 0.87485786535252 32.065 > 81 84 S 0.83333333333333 0.16666666666667 0.87485786535252 32.065 > 81 85 S 0.08333333333333 0.41666666666667 0.87485786535252 32.065 > 81 86 S 0.33333333333333 0.41666666666667 0.87485786535252 32.065 > 81 87 S 0.58333333333333 0.41666666666667 0.87485786535252 32.065 > 81 88 S 0.83333333333333 0.41666666666667 0.87485786535252 32.065 > 81 89 S 0.08333333333333 0.66666666666667 0.87485786535252 32.065 > 81 90 S 0.33333333333333 0.66666666666667 0.87485786535252 32.065 > 81 91 S 0.58333333333333 0.66666666666667 0.87485786535252 32.065 > 81 92 S 0.83333333333333 0.66666666666667 0.87485786535252 32.065 > 81 93 S 0.08333333333333 0.91666666666667 0.87485786535252 32.065 > 81 94 S 0.33333333333333 0.91666666666667 0.87485786535252 32.065 > 81 95 S 0.58333333333333 0.91666666666667 0.87485786535252 32.065 > 81 96 S 0.83333333333333 0.91666666666667 0.87485786535252 32.065 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.2157505 0.0000000 0.0000000 0.0000000 13.2157505 0.0000000 0.0000000 0.0000000 5.8388270 -------------------------- Born effective charges -------------------------- 1 W -0.6028125 -0.0000000 0.0000000 0.0000000 -0.6028125 0.0000000 0.0000000 0.0000000 -0.4356972 2 W -0.6028125 -0.0000000 0.0000000 0.0000000 -0.6028125 0.0000000 0.0000000 0.0000000 -0.4356972 3 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 4 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 5 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 6 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz) 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 18:30:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:26]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.145171892978277 0.000000000000000 0.000000000000000 b -1.572585946489138 2.723798758587979 0.000000000000000 c 0.000000000000000 0.000000000000000 12.563001079999999 Atomic positions (fractional): 1 W 0.66666666666667 0.33333333333333 0.75000000000000 183.840 2 W 0.33333333333333 0.66666666666667 0.25000000000000 183.840 3 S 0.66666666666667 0.33333333333333 0.12514213464748 32.065 4 S 0.33333333333333 0.66666666666667 0.62514213464748 32.065 5 S 0.66666666666667 0.33333333333333 0.37485786535252 32.065 6 S 0.33333333333333 0.66666666666667 0.87485786535252 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.580687571913108 0.000000000000000 0.000000000000000 b -6.290343785956552 10.895195034351916 0.000000000000000 c 0.000000000000000 0.000000000000000 12.563001079999999 Atomic positions (fractional): 1 W 0.16666666666667 0.08333333333333 0.75000000000000 183.840 > 1 2 W 0.41666666666667 0.08333333333333 0.75000000000000 183.840 > 1 3 W 0.66666666666667 0.08333333333333 0.75000000000000 183.840 > 1 4 W 0.91666666666667 0.08333333333333 0.75000000000000 183.840 > 1 5 W 0.16666666666667 0.33333333333333 0.75000000000000 183.840 > 1 6 W 0.41666666666667 0.33333333333333 0.75000000000000 183.840 > 1 7 W 0.66666666666667 0.33333333333333 0.75000000000000 183.840 > 1 8 W 0.91666666666667 0.33333333333333 0.75000000000000 183.840 > 1 9 W 0.16666666666667 0.58333333333333 0.75000000000000 183.840 > 1 10 W 0.41666666666667 0.58333333333333 0.75000000000000 183.840 > 1 11 W 0.66666666666667 0.58333333333333 0.75000000000000 183.840 > 1 12 W 0.91666666666667 0.58333333333333 0.75000000000000 183.840 > 1 13 W 0.16666666666667 0.83333333333333 0.75000000000000 183.840 > 1 14 W 0.41666666666667 0.83333333333333 0.75000000000000 183.840 > 1 15 W 0.66666666666667 0.83333333333333 0.75000000000000 183.840 > 1 16 W 0.91666666666667 0.83333333333333 0.75000000000000 183.840 > 1 17 W 0.08333333333333 0.16666666666667 0.25000000000000 183.840 > 17 18 W 0.33333333333333 0.16666666666667 0.25000000000000 183.840 > 17 19 W 0.58333333333333 0.16666666666667 0.25000000000000 183.840 > 17 20 W 0.83333333333333 0.16666666666667 0.25000000000000 183.840 > 17 21 W 0.08333333333333 0.41666666666667 0.25000000000000 183.840 > 17 22 W 0.33333333333333 0.41666666666667 0.25000000000000 183.840 > 17 23 W 0.58333333333333 0.41666666666667 0.25000000000000 183.840 > 17 24 W 0.83333333333333 0.41666666666667 0.25000000000000 183.840 > 17 25 W 0.08333333333333 0.66666666666667 0.25000000000000 183.840 > 17 26 W 0.33333333333333 0.66666666666667 0.25000000000000 183.840 > 17 27 W 0.58333333333333 0.66666666666667 0.25000000000000 183.840 > 17 28 W 0.83333333333333 0.66666666666667 0.25000000000000 183.840 > 17 29 W 0.08333333333333 0.91666666666667 0.25000000000000 183.840 > 17 30 W 0.33333333333333 0.91666666666667 0.25000000000000 183.840 > 17 31 W 0.58333333333333 0.91666666666667 0.25000000000000 183.840 > 17 32 W 0.83333333333333 0.91666666666667 0.25000000000000 183.840 > 17 33 S 0.16666666666667 0.08333333333333 0.12514213464748 32.065 > 33 34 S 0.41666666666667 0.08333333333333 0.12514213464748 32.065 > 33 35 S 0.66666666666667 0.08333333333333 0.12514213464748 32.065 > 33 36 S 0.91666666666667 0.08333333333333 0.12514213464748 32.065 > 33 37 S 0.16666666666667 0.33333333333333 0.12514213464748 32.065 > 33 38 S 0.41666666666667 0.33333333333333 0.12514213464748 32.065 > 33 39 S 0.66666666666667 0.33333333333333 0.12514213464748 32.065 > 33 40 S 0.91666666666667 0.33333333333333 0.12514213464748 32.065 > 33 41 S 0.16666666666667 0.58333333333333 0.12514213464748 32.065 > 33 42 S 0.41666666666667 0.58333333333333 0.12514213464748 32.065 > 33 43 S 0.66666666666667 0.58333333333333 0.12514213464748 32.065 > 33 44 S 0.91666666666667 0.58333333333333 0.12514213464748 32.065 > 33 45 S 0.16666666666667 0.83333333333333 0.12514213464748 32.065 > 33 46 S 0.41666666666667 0.83333333333333 0.12514213464748 32.065 > 33 47 S 0.66666666666667 0.83333333333333 0.12514213464748 32.065 > 33 48 S 0.91666666666667 0.83333333333333 0.12514213464748 32.065 > 33 49 S 0.08333333333333 0.16666666666667 0.62514213464748 32.065 > 49 50 S 0.33333333333333 0.16666666666667 0.62514213464748 32.065 > 49 51 S 0.58333333333333 0.16666666666667 0.62514213464748 32.065 > 49 52 S 0.83333333333333 0.16666666666667 0.62514213464748 32.065 > 49 53 S 0.08333333333333 0.41666666666667 0.62514213464748 32.065 > 49 54 S 0.33333333333333 0.41666666666667 0.62514213464748 32.065 > 49 55 S 0.58333333333333 0.41666666666667 0.62514213464748 32.065 > 49 56 S 0.83333333333333 0.41666666666667 0.62514213464748 32.065 > 49 57 S 0.08333333333333 0.66666666666667 0.62514213464748 32.065 > 49 58 S 0.33333333333333 0.66666666666667 0.62514213464748 32.065 > 49 59 S 0.58333333333333 0.66666666666667 0.62514213464748 32.065 > 49 60 S 0.83333333333333 0.66666666666667 0.62514213464748 32.065 > 49 61 S 0.08333333333333 0.91666666666667 0.62514213464748 32.065 > 49 62 S 0.33333333333333 0.91666666666667 0.62514213464748 32.065 > 49 63 S 0.58333333333333 0.91666666666667 0.62514213464748 32.065 > 49 64 S 0.83333333333333 0.91666666666667 0.62514213464748 32.065 > 49 65 S 0.16666666666667 0.08333333333333 0.37485786535252 32.065 > 65 66 S 0.41666666666667 0.08333333333333 0.37485786535252 32.065 > 65 67 S 0.66666666666667 0.08333333333333 0.37485786535252 32.065 > 65 68 S 0.91666666666667 0.08333333333333 0.37485786535252 32.065 > 65 69 S 0.16666666666667 0.33333333333333 0.37485786535252 32.065 > 65 70 S 0.41666666666667 0.33333333333333 0.37485786535252 32.065 > 65 71 S 0.66666666666667 0.33333333333333 0.37485786535252 32.065 > 65 72 S 0.91666666666667 0.33333333333333 0.37485786535252 32.065 > 65 73 S 0.16666666666667 0.58333333333333 0.37485786535252 32.065 > 65 74 S 0.41666666666667 0.58333333333333 0.37485786535252 32.065 > 65 75 S 0.66666666666667 0.58333333333333 0.37485786535252 32.065 > 65 76 S 0.91666666666667 0.58333333333333 0.37485786535252 32.065 > 65 77 S 0.16666666666667 0.83333333333333 0.37485786535252 32.065 > 65 78 S 0.41666666666667 0.83333333333333 0.37485786535252 32.065 > 65 79 S 0.66666666666667 0.83333333333333 0.37485786535252 32.065 > 65 80 S 0.91666666666667 0.83333333333333 0.37485786535252 32.065 > 65 81 S 0.08333333333333 0.16666666666667 0.87485786535252 32.065 > 81 82 S 0.33333333333333 0.16666666666667 0.87485786535252 32.065 > 81 83 S 0.58333333333333 0.16666666666667 0.87485786535252 32.065 > 81 84 S 0.83333333333333 0.16666666666667 0.87485786535252 32.065 > 81 85 S 0.08333333333333 0.41666666666667 0.87485786535252 32.065 > 81 86 S 0.33333333333333 0.41666666666667 0.87485786535252 32.065 > 81 87 S 0.58333333333333 0.41666666666667 0.87485786535252 32.065 > 81 88 S 0.83333333333333 0.41666666666667 0.87485786535252 32.065 > 81 89 S 0.08333333333333 0.66666666666667 0.87485786535252 32.065 > 81 90 S 0.33333333333333 0.66666666666667 0.87485786535252 32.065 > 81 91 S 0.58333333333333 0.66666666666667 0.87485786535252 32.065 > 81 92 S 0.83333333333333 0.66666666666667 0.87485786535252 32.065 > 81 93 S 0.08333333333333 0.91666666666667 0.87485786535252 32.065 > 81 94 S 0.33333333333333 0.91666666666667 0.87485786535252 32.065 > 81 95 S 0.58333333333333 0.91666666666667 0.87485786535252 32.065 > 81 96 S 0.83333333333333 0.91666666666667 0.87485786535252 32.065 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.2157505 0.0000000 0.0000000 0.0000000 13.2157505 0.0000000 0.0000000 0.0000000 5.8388270 -------------------------- Born effective charges -------------------------- 1 W -0.6028125 -0.0000000 0.0000000 0.0000000 -0.6028125 0.0000000 0.0000000 0.0000000 -0.4356972 2 W -0.6028125 -0.0000000 0.0000000 0.0000000 -0.6028125 0.0000000 0.0000000 0.0000000 -0.4356972 3 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 4 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 5 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 6 S 0.3014063 0.0000000 0.0000000 0.0000000 0.3014063 0.0000000 0.0000000 0.0000000 0.2178486 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 18 18 4 ] 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: 0.87, Number of G-points: 291, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/111) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 111 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 0.651 ( 0.000 0.000 0.000) 0.000 0.651 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 8.819 ( 0.000 0.000 0.000) 0.000 8.819 ( 0.000 0.000 0.000) 0.000 8.864 ( 0.000 0.000 0.000) 0.000 8.864 ( 0.000 0.000 0.000) 0.000 10.605 ( 0.000 0.000 0.000) 0.000 10.605 ( 0.000 0.000 0.000) 0.000 10.609 ( 0.000 0.000 0.000) 0.000 10.609 ( 0.000 0.000 0.000) 0.000 12.432 ( 0.000 0.000 0.000) 0.000 12.488 ( 0.000 0.000 0.000) 0.000 13.034 ( 0.000 0.000 0.000) 0.000 13.090 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/111) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 16.528 9.542 0.000) 19.084 0.729 ( 30.599 17.666 0.000) 35.333 0.950 ( 0.968 0.559 0.000) 1.118 0.979 ( 22.892 13.216 0.000) 26.433 1.145 ( 47.715 27.548 0.000) 55.097 1.300 ( 40.615 23.449 0.000) 46.899 8.848 ( 2.417 1.395 0.000) 2.791 8.893 ( 2.396 1.383 0.000) 2.767 8.909 ( 7.410 4.278 0.000) 8.556 8.943 ( 6.586 3.803 0.000) 7.605 10.595 ( -0.849 -0.490 0.000) 0.980 10.599 ( -0.838 -0.484 0.000) 0.968 10.608 ( -0.131 -0.076 0.000) 0.151 10.620 ( -0.559 -0.323 0.000) 0.646 12.416 ( -1.319 -0.762 0.000) 1.523 12.474 ( -1.119 -0.646 0.000) 1.292 12.961 ( -6.069 -3.504 0.000) 7.007 13.014 ( -6.335 -3.657 0.000) 7.315 ======================= Grid point 2 (3/111) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 22.376 12.919 0.000) 25.837 1.063 ( 9.862 5.694 0.000) 11.387 1.433 ( 28.928 16.701 0.000) 33.403 1.575 ( 26.325 15.199 0.000) 30.397 2.227 ( 43.708 25.235 0.000) 50.470 2.286 ( 41.443 23.927 0.000) 47.854 8.929 ( 4.354 2.514 0.000) 5.027 8.973 ( 4.326 2.498 0.000) 4.995 9.151 ( 12.641 7.298 0.000) 14.597 9.161 ( 11.612 6.704 0.000) 13.408 10.565 ( -1.689 -0.975 0.000) 1.951 10.570 ( -1.641 -0.948 0.000) 1.895 10.602 ( -0.316 -0.183 0.000) 0.365 10.604 ( -0.696 -0.402 0.000) 0.804 12.374 ( -2.112 -1.219 0.000) 2.439 12.437 ( -1.919 -1.108 0.000) 2.216 12.754 ( -11.401 -6.583 0.000) 13.165 12.800 ( -11.653 -6.728 0.000) 13.456 ======================= Grid point 3 (4/111) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 27.211 15.710 0.000) 31.421 1.432 ( 20.891 12.061 0.000) 24.123 2.083 ( 26.152 15.099 0.000) 30.198 2.183 ( 24.859 14.352 0.000) 28.704 3.181 ( 36.871 21.288 0.000) 42.575 3.213 ( 36.846 21.273 0.000) 42.546 9.047 ( 5.487 3.168 0.000) 6.336 9.090 ( 5.475 3.161 0.000) 6.322 9.468 ( 14.157 8.173 0.000) 16.347 9.486 ( 15.241 8.799 0.000) 17.599 10.516 ( -2.444 -1.411 0.000) 2.822 10.523 ( -2.322 -1.341 0.000) 2.681 10.590 ( -0.229 -0.132 0.000) 0.264 10.601 ( 0.271 0.157 0.000) 0.313 12.320 ( -2.397 -1.384 0.000) 2.768 12.387 ( -2.288 -1.321 0.000) 2.642 12.435 ( -15.349 -8.862 0.000) 17.724 12.477 ( -15.466 -8.929 0.000) 17.858 ======================= Grid point 4 (5/111) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 26.656 15.390 0.000) 30.779 2.062 ( 29.386 16.966 0.000) 33.932 2.656 ( 22.336 12.895 0.000) 25.791 2.732 ( 21.526 12.428 0.000) 24.856 3.953 ( 28.620 16.524 0.000) 33.047 3.997 ( 29.303 16.918 0.000) 33.836 9.181 ( 5.730 3.308 0.000) 6.616 9.224 ( 5.757 3.324 0.000) 6.648 9.808 ( 14.412 8.321 0.000) 16.641 9.851 ( 15.393 8.887 0.000) 17.774 10.452 ( -2.944 -1.700 0.000) 3.400 10.462 ( -2.734 -1.579 0.000) 3.157 10.600 ( 1.272 0.734 0.000) 1.469 10.623 ( 1.724 0.996 0.000) 1.991 12.046 ( -17.378 -10.033 0.000) 20.066 12.086 ( -17.427 -10.062 0.000) 20.123 12.264 ( -2.325 -1.342 0.000) 2.685 12.332 ( -2.321 -1.340 0.000) 2.680 ======================= Grid point 5 (6/111) ======================= q-point: ( 0.28 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 27.337 15.783 0.000) 31.566 2.750 ( 28.528 16.470 0.000) 32.941 3.129 ( 17.681 10.208 0.000) 20.416 3.189 ( 17.154 9.904 0.000) 19.808 4.525 ( 20.014 11.555 0.000) 23.110 4.583 ( 20.430 11.795 0.000) 23.591 9.311 ( 5.207 3.006 0.000) 6.012 9.355 ( 5.282 3.050 0.000) 6.099 10.130 ( 12.571 7.258 0.000) 14.516 10.196 ( 13.599 7.851 0.000) 15.703 10.381 ( -3.015 -1.741 0.000) 3.482 10.397 ( -2.730 -1.576 0.000) 3.152 10.654 ( 3.314 1.913 0.000) 3.827 10.686 ( 3.656 2.111 0.000) 4.221 11.636 ( -16.952 -9.787 0.000) 19.575 11.673 ( -17.241 -9.954 0.000) 19.908 12.212 ( -2.012 -1.161 0.000) 2.323 12.279 ( -2.168 -1.252 0.000) 2.503 ======================= Grid point 6 (7/111) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( 24.231 13.990 0.000) 27.980 3.383 ( 24.703 14.262 0.000) 28.525 3.486 ( 12.619 7.286 0.000) 14.572 3.537 ( 12.356 7.134 0.000) 14.268 4.902 ( 12.256 7.076 0.000) 14.152 4.965 ( 12.279 7.089 0.000) 14.179 9.422 ( 4.161 2.402 0.000) 4.804 9.469 ( 4.270 2.465 0.000) 4.930 10.314 ( -2.599 -1.500 0.000) 3.001 10.337 ( -2.279 -1.316 0.000) 2.632 10.380 ( 8.107 4.681 0.000) 9.361 10.477 ( 9.801 5.659 0.000) 11.318 10.752 ( 4.811 2.778 0.000) 5.556 10.790 ( 4.956 2.861 0.000) 5.722 11.274 ( -12.999 -7.505 0.000) 15.010 11.295 ( -14.253 -8.229 0.000) 16.459 12.171 ( -1.514 -0.874 0.000) 1.749 12.231 ( -1.913 -1.105 0.000) 2.209 ======================= Grid point 7 (8/111) ======================= q-point: ( 0.39 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.725 ( 7.769 4.485 0.000) 8.970 3.765 ( 18.172 10.492 0.000) 20.983 3.772 ( 7.719 4.456 0.000) 8.913 3.893 ( 18.209 10.513 0.000) 21.026 5.118 ( 6.449 3.723 0.000) 7.446 5.178 ( 6.186 3.572 0.000) 7.143 9.504 ( 2.842 1.641 0.000) 3.282 9.554 ( 2.950 1.703 0.000) 3.406 10.261 ( -1.823 -1.052 0.000) 2.104 10.292 ( -1.541 -0.889 0.000) 1.779 10.479 ( -0.116 -0.067 0.000) 0.134 10.622 ( 1.467 0.847 0.000) 1.694 10.869 ( 4.756 2.746 0.000) 5.491 10.907 ( 4.674 2.699 0.000) 5.397 11.045 ( -5.606 -3.237 0.000) 6.473 11.067 ( -4.076 -2.353 0.000) 4.706 12.142 ( -0.862 -0.498 0.000) 0.996 12.190 ( -1.568 -0.906 0.000) 1.811 ======================= Grid point 8 (9/111) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.857 ( 3.592 2.074 0.000) 4.148 3.905 ( 3.620 2.090 0.000) 4.180 4.099 ( 9.799 5.657 0.000) 11.314 4.224 ( 9.653 5.573 0.000) 11.146 5.222 ( 2.649 1.529 0.000) 3.059 5.275 ( 2.368 1.367 0.000) 2.734 9.555 ( 1.429 0.825 0.000) 1.650 9.607 ( 1.495 0.863 0.000) 1.726 10.229 ( -0.910 -0.525 0.000) 1.051 10.265 ( -0.744 -0.430 0.000) 0.859 10.418 ( -3.354 -1.936 0.000) 3.872 10.566 ( -3.952 -2.282 0.000) 4.564 10.962 ( 2.951 1.704 0.000) 3.408 10.997 ( 2.771 1.600 0.000) 3.199 11.020 ( 1.386 0.800 0.000) 1.600 11.049 ( 0.970 0.560 0.000) 1.120 12.131 ( -0.146 -0.084 0.000) 0.168 12.158 ( -1.107 -0.639 0.000) 1.278 ======================= Grid point 9 (10/111) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.899 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.216 ( -0.000 -0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 5.252 ( -0.000 -0.000 0.000) 0.000 5.301 ( 0.000 0.000 0.000) 0.000 9.572 ( 0.000 0.000 0.000) 0.000 9.624 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.256 ( 0.000 0.000 0.000) 0.000 10.373 ( 0.000 0.000 0.000) 0.000 10.512 ( -0.000 -0.000 0.000) 0.000 10.998 ( 0.000 0.000 0.000) 0.000 11.031 ( 0.000 0.000 0.000) 0.000 11.043 ( 0.000 0.000 0.000) 0.000 11.065 ( 0.000 0.000 0.000) 0.000 12.132 ( -0.000 -0.000 0.000) 0.000 12.141 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 20 (11/111) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 11.949 20.695 0.000) 23.897 1.010 ( 3.875 6.712 0.000) 7.750 1.263 ( 17.635 30.544 0.000) 35.269 1.422 ( 15.686 27.170 0.000) 31.373 1.939 ( 25.689 44.495 0.000) 51.379 2.012 ( 23.848 41.306 0.000) 47.697 8.905 ( 2.335 4.045 0.000) 4.670 8.948 ( 2.303 3.989 0.000) 4.607 9.074 ( 6.618 11.462 0.000) 13.235 9.090 ( 5.959 10.321 0.000) 11.918 10.575 ( -0.824 -1.427 0.000) 1.648 10.580 ( -0.816 -1.414 0.000) 1.632 10.604 ( -0.170 -0.294 0.000) 0.340 10.608 ( -0.449 -0.778 0.000) 0.898 12.387 ( -1.138 -1.971 0.000) 2.276 12.449 ( -1.018 -1.762 0.000) 2.035 12.821 ( -5.823 -10.086 0.000) 11.646 12.869 ( -5.983 -10.363 0.000) 11.966 ======================= Grid point 21 (12/111) ======================= q-point: ( 0.11 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 19.494 22.123 0.000) 29.486 1.268 ( 13.176 14.915 0.000) 19.901 1.896 ( 19.888 26.926 0.000) 33.475 2.006 ( 18.783 25.433 0.000) 31.617 2.844 ( 30.289 33.106 0.000) 44.872 2.871 ( 29.887 31.467 0.000) 43.398 9.008 ( 3.880 5.078 0.000) 6.391 9.050 ( 3.894 4.984 0.000) 6.325 9.348 ( 10.242 11.451 0.000) 15.363 9.358 ( 11.128 12.405 0.000) 16.665 10.537 ( -1.648 -1.662 0.000) 2.340 10.542 ( -1.567 -1.676 0.000) 2.294 10.592 ( -0.429 -0.566 0.000) 0.711 10.598 ( -0.015 -0.286 0.000) 0.287 12.339 ( -1.785 -2.160 0.000) 2.802 12.405 ( -1.678 -2.032 0.000) 2.636 12.558 ( -10.695 -12.367 0.000) 16.350 12.601 ( -10.820 -12.508 0.000) 16.539 ======================= Grid point 22 (13/111) ======================= q-point: ( 0.17 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 21.030 19.492 0.000) 28.674 1.784 ( 24.241 22.428 0.000) 33.025 2.494 ( 17.937 24.115 0.000) 30.054 2.577 ( 17.211 23.285 0.000) 28.956 3.644 ( 27.539 22.946 0.000) 35.846 3.675 ( 28.675 22.845 0.000) 36.663 9.138 ( 4.479 5.746 0.000) 7.286 9.181 ( 4.539 5.653 0.000) 7.249 9.667 ( 12.345 11.009 0.000) 16.541 9.701 ( 13.187 11.861 0.000) 17.736 10.485 ( -2.436 -1.481 0.000) 2.851 10.493 ( -2.212 -1.398 0.000) 2.617 10.587 ( 0.484 -0.130 0.000) 0.501 10.604 ( 0.999 0.072 0.000) 1.001 12.204 ( -14.007 -13.557 0.000) 19.494 12.245 ( -14.054 -13.590 0.000) 19.550 12.283 ( -1.950 -2.264 0.000) 2.988 12.351 ( -1.910 -2.209 0.000) 2.920 ======================= Grid point 23 (14/111) ======================= q-point: ( 0.22 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 24.425 20.053 0.000) 31.602 2.456 ( 25.957 21.145 0.000) 33.479 3.011 ( 14.191 21.136 0.000) 25.458 3.076 ( 13.657 20.586 0.000) 24.705 4.277 ( 22.261 14.521 0.000) 26.578 4.325 ( 23.075 14.603 0.000) 27.307 9.276 ( 4.152 6.062 0.000) 7.348 9.319 ( 4.262 5.993 0.000) 7.354 9.992 ( 12.277 9.443 0.000) 15.488 10.049 ( 13.093 10.171 0.000) 16.579 10.423 ( -3.100 -0.928 0.000) 3.236 10.437 ( -2.849 -0.697 0.000) 2.933 10.615 ( 2.494 0.588 0.000) 2.562 10.642 ( 2.944 0.771 0.000) 3.043 11.804 ( -15.225 -13.420 0.000) 20.295 11.843 ( -15.342 -13.487 0.000) 20.427 12.226 ( -1.712 -2.378 0.000) 2.930 12.294 ( -1.790 -2.408 0.000) 3.000 ======================= Grid point 24 (15/111) ======================= q-point: ( 0.28 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( 23.814 18.005 0.000) 29.855 3.109 ( 24.574 18.294 0.000) 30.636 3.420 ( 9.589 17.774 0.000) 20.196 3.472 ( 9.268 17.325 0.000) 19.648 4.726 ( 15.862 7.790 0.000) 17.672 4.785 ( 16.220 7.674 0.000) 17.944 9.403 ( 3.091 6.113 0.000) 6.850 9.448 ( 3.244 6.067 0.000) 6.880 10.276 ( 9.924 6.765 0.000) 12.010 10.357 ( 11.075 7.610 0.000) 13.438 10.359 ( -3.369 -0.215 0.000) 3.376 10.380 ( -3.121 0.080 0.000) 3.122 10.689 ( 4.642 1.365 0.000) 4.838 10.724 ( 4.917 1.446 0.000) 5.125 11.415 ( -13.620 -11.590 0.000) 17.884 11.446 ( -14.282 -12.041 0.000) 18.681 12.176 ( -1.157 -2.492 0.000) 2.748 12.240 ( -1.429 -2.648 0.000) 3.009 ======================= Grid point 25 (16/111) ======================= q-point: ( 0.33 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.552 ( 19.907 14.224 0.000) 24.466 3.675 ( 20.234 14.066 0.000) 24.643 3.711 ( 4.898 14.253 0.000) 15.071 3.755 ( 4.876 13.784 0.000) 14.621 5.006 ( 10.014 3.161 0.000) 10.501 5.066 ( 10.006 2.777 0.000) 10.384 9.507 ( 1.568 5.985 0.000) 6.187 9.554 ( 1.739 5.940 0.000) 6.189 10.303 ( -3.100 0.504 0.000) 3.141 10.331 ( -2.859 0.767 0.000) 2.961 10.453 ( 3.978 2.118 0.000) 4.506 10.574 ( 6.057 3.443 0.000) 6.967 10.798 ( 5.637 1.586 0.000) 5.855 10.835 ( 5.698 1.481 0.000) 5.887 11.120 ( -8.576 -7.781 0.000) 11.580 11.125 ( -8.209 -7.543 0.000) 11.148 12.136 ( -0.360 -2.533 0.000) 2.558 12.191 ( -0.907 -2.862 0.000) 3.002 ======================= Grid point 26 (17/111) ======================= q-point: ( 0.39 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.888 ( 0.762 11.038 0.000) 11.064 3.930 ( 1.010 10.480 0.000) 10.529 3.969 ( 13.250 9.250 0.000) 16.159 4.092 ( 13.326 8.804 0.000) 15.972 5.159 ( 5.561 0.478 0.000) 5.581 5.212 ( 5.424 -0.092 0.000) 5.425 9.579 ( -0.163 5.703 0.000) 5.705 9.629 ( -0.006 5.626 0.000) 5.626 10.262 ( -2.426 1.155 0.000) 2.686 10.297 ( -2.239 1.327 0.000) 2.602 10.449 ( -2.704 -2.786 0.000) 3.882 10.598 ( -2.756 -3.149 0.000) 4.185 10.906 ( 4.818 0.882 0.000) 4.898 10.941 ( 4.725 0.588 0.000) 4.761 10.998 ( 0.577 -1.408 0.000) 1.521 11.030 ( 0.580 -1.401 0.000) 1.516 12.113 ( 0.576 -2.427 0.000) 2.494 12.151 ( -0.274 -2.947 0.000) 2.960 ======================= Grid point 27 (18/111) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.969 ( -2.693 8.495 0.000) 8.911 4.010 ( -2.326 7.858 0.000) 8.195 4.193 ( 4.466 3.579 0.000) 5.724 4.313 ( 4.597 3.072 0.000) 5.529 5.224 ( 2.381 -1.123 0.000) 2.632 5.270 ( 2.449 -1.674 0.000) 2.967 9.616 ( -1.917 5.171 0.000) 5.515 9.667 ( -1.802 5.045 0.000) 5.358 10.241 ( -1.582 1.721 0.000) 2.338 10.279 ( -1.513 1.782 0.000) 2.337 10.374 ( -1.390 -2.338 0.000) 2.720 10.511 ( -1.573 -2.986 0.000) 3.375 10.974 ( 2.408 -0.604 0.000) 2.483 11.004 ( 2.413 -0.950 0.000) 2.593 11.025 ( 1.701 -0.474 0.000) 1.766 11.049 ( 1.455 -0.622 0.000) 1.583 12.107 ( 1.417 -2.173 0.000) 2.594 12.123 ( 0.489 -2.791 0.000) 2.833 ======================= Grid point 39 (19/111) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 13.727 23.776 0.000) 27.454 1.682 ( 16.159 27.988 0.000) 32.318 2.470 ( 16.344 28.309 0.000) 32.688 2.555 ( 15.777 27.326 0.000) 31.553 3.511 ( 17.607 30.497 0.000) 35.214 3.517 ( 18.313 31.719 0.000) 36.626 9.130 ( 3.901 6.757 0.000) 7.802 9.171 ( 3.866 6.696 0.000) 7.732 9.611 ( 8.073 13.983 0.000) 16.146 9.642 ( 8.698 15.065 0.000) 17.396 10.501 ( -1.083 -1.875 0.000) 2.165 10.506 ( -1.022 -1.770 0.000) 2.044 10.583 ( -0.194 -0.336 0.000) 0.388 10.594 ( -0.010 -0.017 0.000) 0.020 12.259 ( -9.607 -16.640 0.000) 19.214 12.288 ( -1.596 -2.764 0.000) 3.191 12.300 ( -9.638 -16.694 0.000) 19.276 12.356 ( -1.549 -2.684 0.000) 3.099 ======================= Grid point 40 (20/111) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 18.852 24.511 0.000) 30.923 2.285 ( 20.226 26.175 0.000) 33.079 3.021 ( 13.763 26.497 0.000) 29.858 3.089 ( 13.303 25.905 0.000) 29.122 4.083 ( 17.789 19.537 0.000) 26.422 4.114 ( 18.901 19.776 0.000) 27.355 9.276 ( 4.138 7.570 0.000) 8.627 9.316 ( 4.195 7.498 0.000) 8.592 9.904 ( 9.676 11.955 0.000) 15.380 9.956 ( 10.302 12.858 0.000) 16.476 10.462 ( -1.862 -0.659 0.000) 1.975 10.473 ( -1.495 -0.427 0.000) 1.554 10.584 ( 0.943 -0.127 0.000) 0.952 10.604 ( 1.450 0.055 0.000) 1.451 11.894 ( -12.160 -16.543 0.000) 20.531 11.934 ( -12.205 -16.579 0.000) 20.587 12.229 ( -1.758 -3.025 0.000) 3.498 12.297 ( -1.780 -3.027 0.000) 3.512 ======================= Grid point 41 (21/111) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 20.636 22.271 0.000) 30.363 2.907 ( 21.388 22.748 0.000) 31.224 3.481 ( 8.911 24.067 0.000) 25.663 3.537 ( 8.431 23.698 0.000) 25.153 4.529 ( 15.585 10.074 0.000) 18.557 4.577 ( 16.266 9.939 0.000) 19.063 9.424 ( 3.329 8.284 0.000) 8.928 9.466 ( 3.457 8.227 0.000) 8.924 10.182 ( 9.325 8.863 0.000) 12.865 10.255 ( 10.077 9.753 0.000) 14.024 10.420 ( -2.915 0.690 0.000) 2.996 10.440 ( -2.645 1.093 0.000) 2.862 10.623 ( 3.470 0.185 0.000) 3.475 10.653 ( 3.861 0.298 0.000) 3.873 11.511 ( -12.416 -14.931 0.000) 19.419 11.547 ( -12.754 -15.234 0.000) 19.868 12.167 ( -1.433 -3.418 0.000) 3.706 12.234 ( -1.598 -3.535 0.000) 3.880 ======================= Grid point 42 (22/111) ======================= q-point: ( 0.28 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.368 ( 19.167 18.193 0.000) 26.426 3.482 ( 19.568 18.021 0.000) 26.602 3.820 ( 3.707 20.481 0.000) 20.814 3.864 ( 3.271 20.090 0.000) 20.355 4.842 ( 12.061 3.930 0.000) 12.685 4.895 ( 12.277 3.372 0.000) 12.732 9.557 ( 1.757 8.861 0.000) 9.034 9.601 ( 1.913 8.806 0.000) 9.012 10.375 ( -3.515 1.681 0.000) 3.897 10.393 ( 6.148 4.385 0.000) 7.552 10.402 ( -3.356 2.034 0.000) 3.924 10.495 ( 7.615 5.660 0.000) 9.488 10.708 ( 5.520 0.519 0.000) 5.544 10.743 ( 5.663 0.405 0.000) 5.677 11.178 ( -9.155 -11.139 0.000) 14.418 11.194 ( -10.451 -12.260 0.000) 16.110 12.111 ( -0.661 -3.814 0.000) 3.871 12.171 ( -1.055 -4.092 0.000) 4.226 ======================= Grid point 43 (23/111) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.831 ( 14.763 13.017 0.000) 19.682 3.946 ( 14.927 12.389 0.000) 19.399 4.034 ( -0.576 16.279 0.000) 16.289 4.066 ( -0.731 15.591 0.000) 15.608 5.044 ( 8.064 1.136 0.000) 8.143 5.090 ( 8.054 0.152 0.000) 8.056 9.664 ( -0.274 9.242 0.000) 9.246 9.709 ( -0.121 9.122 0.000) 9.123 10.333 ( -3.405 2.374 0.000) 4.151 10.367 ( -3.262 2.576 0.000) 4.157 10.455 ( -0.805 -2.040 0.000) 2.193 10.597 ( 0.079 -1.688 0.000) 1.689 10.815 ( 5.851 0.173 0.000) 5.854 10.848 ( 5.800 -0.224 0.000) 5.804 10.977 ( -2.170 -5.314 0.000) 5.740 11.004 ( -1.151 -4.487 0.000) 4.632 12.068 ( 0.446 -4.040 0.000) 4.064 12.115 ( -0.246 -4.507 0.000) 4.514 ======================= Grid point 44 (24/111) ======================= q-point: ( 0.39 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.138 ( 7.817 7.306 0.000) 10.699 4.142 ( -3.611 12.733 0.000) 13.236 4.166 ( -3.289 11.633 0.000) 12.089 4.247 ( 7.967 6.417 0.000) 10.230 5.157 ( 4.163 0.022 0.000) 4.163 5.192 ( 4.287 -1.176 0.000) 4.445 9.734 ( -2.560 9.261 0.000) 9.608 9.780 ( -2.397 9.001 0.000) 9.315 10.305 ( -2.792 2.917 0.000) 4.038 10.342 ( -2.680 2.969 0.000) 4.000 10.376 ( -2.554 -4.043 0.000) 4.783 10.508 ( -2.931 -5.305 0.000) 6.061 10.904 ( 4.354 -0.993 0.000) 4.466 10.930 ( 4.274 -1.622 0.000) 4.571 10.975 ( 2.848 -1.284 0.000) 3.124 11.002 ( 2.521 -1.551 0.000) 2.960 12.046 ( 1.687 -3.968 0.000) 4.312 12.072 ( 0.718 -4.603 0.000) 4.659 ======================= Grid point 45 (25/111) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.174 ( -6.109 10.582 0.000) 12.219 4.195 ( -5.390 9.336 0.000) 10.780 4.246 ( -0.957 1.657 0.000) 1.914 4.351 ( -0.486 0.842 0.000) 0.972 5.194 ( 0.741 -1.284 0.000) 1.483 5.223 ( 1.356 -2.349 0.000) 2.713 9.759 ( -4.910 8.505 0.000) 9.821 9.805 ( -4.711 8.159 0.000) 9.421 10.295 ( -1.972 3.416 0.000) 3.945 10.328 ( 1.171 -2.028 0.000) 2.342 10.333 ( -1.944 3.368 0.000) 3.889 10.449 ( 1.690 -2.927 0.000) 3.380 10.939 ( 1.543 -2.672 0.000) 3.086 10.960 ( 1.873 -3.243 0.000) 3.745 10.998 ( 1.300 -2.252 0.000) 2.600 11.021 ( 1.284 -2.223 0.000) 2.567 12.046 ( 2.197 -3.805 0.000) 4.394 12.050 ( 2.323 -4.024 0.000) 4.646 ======================= Grid point 59 (26/111) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( 15.176 26.286 0.000) 30.353 2.832 ( 15.607 27.032 0.000) 31.214 3.538 ( 13.552 23.473 0.000) 27.104 3.597 ( 13.350 23.123 0.000) 26.701 4.432 ( 8.503 14.728 0.000) 17.007 4.470 ( 8.719 15.103 0.000) 17.439 9.440 ( 4.786 8.289 0.000) 9.572 9.479 ( 4.802 8.318 0.000) 9.605 10.142 ( 6.408 11.099 0.000) 12.816 10.213 ( 6.969 12.071 0.000) 13.939 10.457 ( -0.024 -0.042 0.000) 0.048 10.476 ( 0.305 0.527 0.000) 0.609 10.587 ( 0.368 0.638 0.000) 0.737 10.612 ( 0.569 0.986 0.000) 1.139 11.545 ( -9.952 -17.237 0.000) 19.904 11.582 ( -10.124 -17.535 0.000) 20.247 12.161 ( -2.015 -3.490 0.000) 4.030 12.229 ( -2.092 -3.623 0.000) 4.183 ======================= Grid point 60 (27/111) ======================= q-point: ( 0.22 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( 15.936 22.023 0.000) 27.184 3.368 ( 16.146 22.001 0.000) 27.290 3.952 ( 7.019 20.954 0.000) 22.098 4.003 ( 6.514 21.044 0.000) 22.029 4.695 ( 9.387 6.725 0.000) 11.547 4.738 ( 9.557 6.337 0.000) 11.468 9.607 ( 3.728 9.399 0.000) 10.112 9.648 ( 3.813 9.475 0.000) 10.214 10.342 ( 5.492 6.454 0.000) 8.475 10.436 ( 6.400 7.758 0.000) 10.058 10.449 ( -2.134 1.928 0.000) 2.876 10.479 ( -1.997 2.396 0.000) 3.119 10.625 ( 3.628 0.275 0.000) 3.638 10.656 ( 3.790 0.189 0.000) 3.794 11.212 ( -8.997 -13.823 0.000) 16.493 11.236 ( -9.809 -14.865 0.000) 17.810 12.090 ( -1.651 -4.069 0.000) 4.391 12.152 ( -1.898 -4.353 0.000) 4.749 ======================= Grid point 61 (28/111) ======================= q-point: ( 0.28 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.726 ( 13.967 16.661 0.000) 21.741 3.832 ( 14.008 16.055 0.000) 21.307 4.204 ( 0.695 15.610 0.000) 15.626 4.245 ( -0.271 15.896 0.000) 15.899 4.913 ( 9.141 4.159 0.000) 10.042 4.949 ( 8.999 3.089 0.000) 9.514 9.757 ( 1.687 10.445 0.000) 10.581 9.800 ( 1.707 10.545 0.000) 10.682 10.423 ( -3.394 2.858 0.000) 4.437 10.439 ( 1.034 -0.214 0.000) 1.056 10.457 ( -3.365 2.998 0.000) 4.507 10.570 ( 2.183 0.963 0.000) 2.386 10.712 ( 5.575 0.024 0.000) 5.575 10.741 ( 5.583 -0.491 0.000) 5.604 10.967 ( -5.019 -9.159 0.000) 10.444 10.983 ( -3.510 -7.618 0.000) 8.387 12.024 ( -0.660 -4.537 0.000) 4.585 12.077 ( -1.159 -4.996 0.000) 5.129 ======================= Grid point 62 (29/111) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.076 ( 9.377 10.891 0.000) 14.371 4.174 ( 9.365 9.820 0.000) 13.570 4.315 ( -2.076 9.649 0.000) 9.869 4.340 ( -3.148 9.983 0.000) 10.467 5.092 ( 5.604 4.572 0.000) 7.233 5.112 ( 5.453 3.365 0.000) 6.408 9.875 ( -0.931 11.176 0.000) 11.214 9.918 ( -1.062 11.074 0.000) 11.125 10.382 ( -3.074 -4.493 0.000) 5.444 10.393 ( -3.385 3.311 0.000) 4.736 10.428 ( -3.280 3.207 0.000) 4.587 10.508 ( -3.817 -6.263 0.000) 7.334 10.807 ( 5.293 -0.916 0.000) 5.371 10.828 ( 5.138 -1.641 0.000) 5.393 10.905 ( 2.632 -2.449 0.000) 3.595 10.934 ( 2.452 -2.841 0.000) 3.752 11.977 ( 0.778 -4.677 0.000) 4.741 12.013 ( -0.018 -5.282 0.000) 5.282 ======================= Grid point 63 (30/111) ======================= q-point: ( 0.39 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.266 ( 2.483 5.288 0.000) 5.842 4.350 ( -2.640 6.193 0.000) 6.732 4.354 ( 2.808 4.078 0.000) 4.952 4.361 ( -3.735 6.836 0.000) 7.790 5.194 ( 0.768 4.051 0.000) 4.123 5.200 ( 0.715 2.986 0.000) 3.071 9.946 ( -4.205 11.268 0.000) 12.027 9.983 ( -4.118 10.490 0.000) 11.270 10.297 ( -1.016 -3.248 0.000) 3.403 10.375 ( -2.717 3.732 0.000) 4.617 10.397 ( -0.729 -5.266 0.000) 5.316 10.410 ( -2.567 3.494 0.000) 4.336 10.869 ( 3.384 -2.350 0.000) 4.120 10.879 ( 3.270 -3.266 0.000) 4.621 10.934 ( 2.828 -2.936 0.000) 4.077 10.958 ( 2.764 -2.971 0.000) 4.058 11.959 ( 2.352 -4.380 0.000) 4.971 11.971 ( 1.310 -5.027 0.000) 5.194 ======================= Grid point 78 (31/111) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.686 ( 11.205 19.407 0.000) 22.410 3.789 ( 10.949 18.964 0.000) 21.898 4.287 ( 6.294 10.901 0.000) 12.587 4.343 ( 6.355 11.007 0.000) 12.710 4.842 ( 5.098 8.831 0.000) 10.197 4.875 ( 4.799 8.312 0.000) 9.598 9.798 ( 5.283 9.151 0.000) 10.567 9.843 ( 5.422 9.391 0.000) 10.843 10.426 ( 0.749 1.297 0.000) 1.498 10.482 ( 0.490 0.849 0.000) 0.981 10.516 ( 0.429 0.742 0.000) 0.857 10.553 ( 1.652 2.862 0.000) 3.305 10.650 ( 1.456 2.522 0.000) 2.913 10.673 ( 1.029 1.782 0.000) 2.058 10.965 ( -6.163 -10.674 0.000) 12.325 10.975 ( -5.032 -8.715 0.000) 10.063 12.006 ( -2.302 -3.986 0.000) 4.603 12.061 ( -2.605 -4.512 0.000) 5.210 ======================= Grid point 79 (32/111) ======================= q-point: ( 0.28 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.037 ( 9.054 13.602 0.000) 16.340 4.127 ( 8.706 12.569 0.000) 15.290 4.403 ( -0.181 3.836 0.000) 3.840 4.452 ( -1.054 3.892 0.000) 4.032 5.054 ( 6.774 9.771 0.000) 11.890 5.078 ( 6.322 9.824 0.000) 11.682 9.971 ( 2.873 10.069 0.000) 10.471 10.020 ( 2.743 10.681 0.000) 11.028 10.390 ( -2.517 -3.849 0.000) 4.599 10.479 ( -2.322 2.332 0.000) 3.290 10.509 ( -2.238 1.800 0.000) 2.872 10.514 ( -3.743 -5.845 0.000) 6.941 10.717 ( 3.683 0.636 0.000) 3.738 10.730 ( 4.158 -0.265 0.000) 4.166 10.847 ( 0.279 -2.918 0.000) 2.931 10.873 ( 0.113 -3.597 0.000) 3.599 11.933 ( -1.074 -4.238 0.000) 4.372 11.974 ( -1.615 -4.890 0.000) 5.150 ======================= Grid point 80 (33/111) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.271 ( 4.589 8.090 0.000) 9.301 4.343 ( 4.457 6.616 0.000) 7.978 4.409 ( -0.791 0.566 0.000) 0.972 4.441 ( -1.626 0.473 0.000) 1.694 5.236 ( 2.223 8.945 0.000) 9.217 5.255 ( 1.834 9.435 0.000) 9.612 10.098 ( 0.157 9.366 0.000) 9.368 10.145 ( -1.340 10.543 0.000) 10.627 10.307 ( -2.720 -1.491 0.000) 3.102 10.378 ( -3.621 -5.478 0.000) 6.567 10.460 ( -2.709 2.989 0.000) 4.034 10.487 ( -2.438 2.323 0.000) 3.368 10.779 ( 3.766 -1.965 0.000) 4.247 10.794 ( 3.479 -1.245 0.000) 3.695 10.848 ( 2.477 -3.529 0.000) 4.311 10.870 ( 2.861 -3.770 0.000) 4.733 11.886 ( 0.693 -4.043 0.000) 4.102 11.909 ( -0.093 -4.691 0.000) 4.692 ======================= Grid point 81 (34/111) ======================= q-point: ( 0.39 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.354 ( -1.944 3.366 0.000) 3.887 4.403 ( -0.022 0.038 0.000) 0.044 4.416 ( -1.186 2.054 0.000) 2.371 4.426 ( -0.123 0.213 0.000) 0.245 5.302 ( -3.668 6.353 0.000) 7.336 5.321 ( -4.009 6.943 0.000) 8.018 10.159 ( -2.320 4.018 0.000) 4.639 10.176 ( -5.918 10.251 0.000) 11.837 10.284 ( -2.570 4.451 0.000) 5.140 10.305 ( 1.783 -3.088 0.000) 3.565 10.450 ( -2.023 3.504 0.000) 4.046 10.477 ( -1.635 2.831 0.000) 3.269 10.803 ( 2.165 -3.750 0.000) 4.330 10.819 ( 1.443 -2.499 0.000) 2.886 10.853 ( 2.835 -4.910 0.000) 5.670 10.877 ( 2.821 -4.885 0.000) 5.641 11.875 ( 2.126 -3.682 0.000) 4.252 11.880 ( 2.049 -3.549 0.000) 4.098 ======================= Grid point 98 (35/111) ======================= q-point: ( 0.28 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.272 ( 5.296 9.173 0.000) 10.593 4.336 ( 4.504 7.801 0.000) 9.008 4.415 ( -0.705 -1.222 0.000) 1.411 4.454 ( -1.194 -2.069 0.000) 2.389 5.267 ( 5.557 9.626 0.000) 11.115 5.292 ( 5.556 9.623 0.000) 11.111 10.137 ( 2.899 5.020 0.000) 5.797 10.212 ( 3.877 6.716 0.000) 7.755 10.334 ( 0.048 0.083 0.000) 0.096 10.394 ( -2.265 -3.923 0.000) 4.530 10.508 ( 0.279 0.483 0.000) 0.558 10.525 ( -0.051 -0.088 0.000) 0.102 10.727 ( 0.308 0.533 0.000) 0.615 10.750 ( 1.003 1.738 0.000) 2.007 10.806 ( -1.125 -1.948 0.000) 2.250 10.811 ( -1.621 -2.807 0.000) 3.241 11.859 ( -1.658 -2.872 0.000) 3.317 11.885 ( -2.111 -3.657 0.000) 4.222 ======================= Grid point 99 (36/111) ======================= q-point: ( 0.33 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.391 ( -0.042 -1.319 0.000) 1.319 4.403 ( 1.249 4.726 0.000) 4.888 4.412 ( -0.354 -2.219 0.000) 2.247 4.441 ( 1.126 2.939 0.000) 3.147 5.408 ( 0.352 6.738 0.000) 6.747 5.432 ( 0.293 6.822 0.000) 6.828 10.171 ( 0.174 -0.236 0.000) 0.294 10.232 ( -0.297 -3.114 0.000) 3.128 10.387 ( -2.258 9.413 0.000) 9.680 10.427 ( -1.085 9.286 0.000) 9.349 10.508 ( -1.153 1.652 0.000) 2.014 10.518 ( -0.803 0.794 0.000) 1.129 10.739 ( 1.417 -1.564 0.000) 2.111 10.752 ( 0.889 -5.957 0.000) 6.023 10.771 ( 1.945 -6.069 0.000) 6.373 10.779 ( 1.147 -0.281 0.000) 1.181 11.821 ( 0.367 -2.251 0.000) 2.280 11.831 ( -0.172 -2.805 0.000) 2.810 ======================= Grid point 117 (37/111) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.380 ( -0.272 -0.472 0.000) 0.545 4.380 ( 0.272 0.472 0.000) 0.545 4.461 ( -0.477 -0.826 0.000) 0.953 4.461 ( 0.477 0.826 0.000) 0.953 5.480 ( -0.000 -0.000 0.000) 0.000 5.505 ( -0.000 -0.000 0.000) 0.000 10.178 ( -0.753 -1.305 0.000) 1.507 10.178 ( 0.753 1.305 0.000) 1.507 10.525 ( -0.008 -0.014 0.000) 0.016 10.525 ( 0.008 0.014 0.000) 0.016 10.542 ( -0.000 -0.000 0.000) 0.000 10.598 ( -0.000 -0.000 0.000) 0.000 10.639 ( -0.195 -0.338 0.000) 0.391 10.639 ( 0.195 0.338 0.000) 0.391 10.722 ( -0.000 -0.000 0.000) 0.000 10.777 ( 0.000 0.000 0.000) 0.000 11.799 ( -0.118 -0.204 0.000) 0.236 11.799 ( 0.118 0.204 0.000) 0.236 ======================= Grid point 343 (38/111) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( 0.000 0.000 11.840) 11.840 0.248 ( 0.000 0.000 11.840) 11.840 0.363 ( 0.000 0.000 17.297) 17.297 0.601 ( -0.000 0.000 -4.944) 4.944 0.601 ( 0.000 0.000 -4.944) 4.944 0.877 ( 0.000 -0.000 -7.198) 7.198 8.826 ( -0.000 0.000 0.626) 0.626 8.826 ( 0.000 0.000 0.626) 0.626 8.857 ( -0.000 -0.000 -0.624) 0.624 8.857 ( 0.000 -0.000 -0.624) 0.624 10.605 ( 0.000 -0.000 0.056) 0.056 10.605 ( -0.000 0.000 0.056) 0.056 10.608 ( 0.000 0.000 -0.053) 0.053 10.608 ( 0.000 -0.000 -0.053) 0.053 12.440 ( -0.000 -0.000 0.752) 0.752 12.479 ( -0.000 -0.000 -0.804) 0.804 13.061 ( 0.000 0.000 0.514) 0.514 13.085 ( 0.000 -0.000 -0.458) 0.458 ======================= Grid point 344 (39/111) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 10.645 6.146 10.774) 16.345 0.771 ( 28.975 16.729 3.835) 33.677 0.881 ( 2.136 1.233 -6.690) 7.130 0.946 ( 23.667 13.664 -3.158) 27.511 1.172 ( 46.331 26.749 2.556) 53.559 1.283 ( 41.176 23.773 -1.750) 47.579 8.855 ( 2.414 1.394 0.622) 2.856 8.886 ( 2.399 1.385 -0.620) 2.839 8.914 ( 7.293 4.211 0.493) 8.436 8.939 ( 6.704 3.870 -0.460) 7.754 10.595 ( -0.847 -0.489 0.058) 0.980 10.598 ( -0.840 -0.485 -0.054) 0.971 10.608 ( -0.108 -0.062 0.018) 0.126 10.614 ( -0.142 -0.082 -0.398) 0.430 12.424 ( -1.305 -0.754 0.764) 1.690 12.464 ( -1.158 -0.669 -0.879) 1.600 12.974 ( -6.438 -3.717 0.997) 7.501 13.009 ( -6.367 -3.676 -0.536) 7.371 ======================= Grid point 345 (40/111) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 20.083 11.595 3.728) 23.488 1.025 ( 11.345 6.550 -3.574) 13.579 1.454 ( 28.500 16.455 2.049) 32.973 1.555 ( 26.664 15.395 -1.937) 30.850 2.237 ( 43.324 25.013 0.957) 50.035 2.279 ( 41.717 24.085 -0.693) 48.175 8.936 ( 4.350 2.511 0.614) 5.060 8.967 ( 4.330 2.500 -0.612) 5.037 9.152 ( 12.483 7.207 0.156) 14.415 9.160 ( 11.751 6.784 -0.141) 13.569 10.566 ( -1.682 -0.971 0.066) 1.944 10.569 ( -1.648 -0.952 -0.063) 1.904 10.602 ( -0.350 -0.202 -0.015) 0.405 10.603 ( -0.584 -0.337 -0.057) 0.677 12.382 ( -2.098 -1.212 0.810) 2.555 12.427 ( -1.965 -1.135 -0.970) 2.468 12.762 ( -11.458 -6.615 0.760) 13.252 12.794 ( -11.627 -6.713 -0.542) 13.437 ======================= Grid point 346 (41/111) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 26.319 15.195 0.462) 30.394 1.424 ( 21.846 12.613 -0.704) 25.235 2.098 ( 25.953 14.984 1.407) 30.001 2.169 ( 25.039 14.456 -1.376) 28.945 3.186 ( 36.845 21.273 0.525) 42.548 3.209 ( 36.827 21.262 -0.389) 42.526 9.053 ( 5.485 3.167 0.606) 6.362 9.084 ( 5.476 3.162 -0.605) 6.352 9.470 ( 14.311 8.262 0.255) 16.527 9.484 ( 15.078 8.706 -0.267) 17.413 10.517 ( -2.426 -1.401 0.094) 2.803 10.522 ( -2.339 -1.351 -0.090) 2.703 10.592 ( -0.148 -0.086 0.153) 0.230 10.600 ( 0.204 0.118 -0.160) 0.285 12.328 ( -2.593 -1.497 0.729) 3.082 12.372 ( -3.172 -1.831 -1.194) 3.852 12.446 ( -14.502 -8.373 0.848) 16.767 12.473 ( -15.239 -8.798 -0.371) 17.601 ======================= Grid point 347 (42/111) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 27.088 15.640 0.780) 31.289 2.053 ( 29.019 16.754 -0.877) 33.519 2.667 ( 22.214 12.825 1.062) 25.672 2.721 ( 21.641 12.495 -1.052) 25.011 3.960 ( 28.706 16.573 0.654) 33.153 3.991 ( 29.189 16.852 -0.583) 33.710 9.187 ( 5.733 3.310 0.606) 6.647 9.218 ( 5.752 3.321 -0.609) 6.669 9.814 ( 14.556 8.404 0.593) 16.818 9.845 ( 15.250 8.805 -0.611) 17.620 10.453 ( -2.913 -1.682 0.150) 3.366 10.461 ( -2.764 -1.596 -0.143) 3.195 10.604 ( 1.340 0.773 0.317) 1.579 10.620 ( 1.659 0.958 -0.311) 1.941 12.050 ( -17.319 -9.999 0.447) 20.003 12.078 ( -17.287 -9.981 -0.693) 19.974 12.276 ( -2.457 -1.419 1.091) 3.040 12.324 ( -2.388 -1.379 -0.837) 2.882 ======================= Grid point 348 (43/111) ======================= q-point: ( 0.28 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 27.525 15.891 1.431) 31.815 2.735 ( 28.367 16.378 -1.444) 32.787 3.138 ( 17.603 10.163 0.840) 20.343 3.180 ( 17.231 9.948 -0.837) 19.914 4.534 ( 20.066 11.585 0.822) 23.184 4.575 ( 20.360 11.755 -0.793) 23.523 9.317 ( 5.216 3.011 0.620) 6.054 9.349 ( 5.269 3.042 -0.629) 6.116 10.140 ( 12.724 7.346 0.918) 14.721 10.187 ( 13.450 7.766 -0.928) 15.559 10.383 ( -2.971 -1.715 0.235) 3.439 10.395 ( -2.769 -1.599 -0.222) 3.206 10.659 ( 3.364 1.942 0.451) 3.911 10.682 ( 3.605 2.081 -0.443) 4.186 11.641 ( -16.980 -9.803 0.464) 19.612 11.667 ( -17.180 -9.919 -0.574) 19.846 12.223 ( -2.053 -1.185 0.993) 2.570 12.270 ( -2.159 -1.246 -0.874) 2.641 ======================= Grid point 349 (44/111) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( 24.305 14.032 1.708) 28.117 3.365 ( 24.638 14.225 -1.690) 28.500 3.493 ( 12.581 7.263 0.709) 14.544 3.529 ( 12.394 7.156 -0.708) 14.329 4.912 ( 12.254 7.075 0.880) 14.177 4.956 ( 12.271 7.085 -0.878) 14.196 9.428 ( 4.173 2.409 0.646) 4.862 9.462 ( 4.250 2.454 -0.666) 4.953 10.317 ( -2.548 -1.471 0.341) 2.962 10.334 ( -2.323 -1.341 -0.318) 2.701 10.394 ( 8.333 4.811 1.332) 9.714 10.462 ( 9.527 5.501 -1.361) 11.085 10.758 ( 4.838 2.793 0.533) 5.612 10.785 ( 4.930 2.847 -0.529) 5.718 11.277 ( -13.149 -7.592 0.272) 15.186 11.292 ( -14.032 -8.102 -0.307) 16.206 12.180 ( -1.584 -0.915 0.881) 2.030 12.223 ( -1.865 -1.076 -0.806) 2.299 ======================= Grid point 350 (45/111) ======================= q-point: ( 0.39 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.732 ( 7.761 4.481 0.661) 8.986 3.765 ( 7.726 4.461 -0.660) 8.946 3.784 ( 18.177 10.494 1.788) 21.065 3.874 ( 18.203 10.509 -1.765) 21.093 5.127 ( 6.411 3.701 0.831) 7.449 5.169 ( 6.225 3.594 -0.838) 7.237 9.512 ( 2.854 1.648 0.675) 3.364 9.547 ( 2.929 1.691 -0.710) 3.456 10.266 ( -1.777 -1.026 0.450) 2.100 10.288 ( -1.578 -0.911 -0.412) 1.868 10.498 ( 0.021 0.012 1.852) 1.852 10.599 ( 1.095 0.632 -2.172) 2.514 10.875 ( 4.802 2.773 0.577) 5.575 10.901 ( 4.699 2.713 -0.525) 5.452 11.050 ( -5.272 -3.044 0.444) 6.104 11.065 ( -4.225 -2.439 -0.192) 4.882 12.150 ( -0.978 -0.565 0.679) 1.318 12.183 ( -1.476 -0.852 -0.645) 1.823 ======================= Grid point 351 (46/111) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.864 ( 3.596 2.076 0.661) 4.205 3.898 ( 3.616 2.088 -0.660) 4.227 4.117 ( 9.774 5.643 1.757) 11.422 4.206 ( 9.671 5.584 -1.743) 11.303 5.230 ( 2.611 1.508 0.738) 3.104 5.267 ( 2.413 1.393 -0.735) 2.881 9.562 ( 1.436 0.829 0.698) 1.798 9.599 ( 1.482 0.856 -0.747) 1.867 10.235 ( -0.882 -0.509 0.532) 1.150 10.260 ( -0.765 -0.442 -0.481) 1.006 10.438 ( -3.424 -1.977 1.857) 4.368 10.541 ( -3.832 -2.212 -2.280) 4.978 10.970 ( 3.011 1.738 0.665) 3.540 10.993 ( 2.878 1.661 -0.367) 3.343 11.025 ( 1.197 0.691 0.468) 1.459 11.046 ( 0.958 0.553 -0.322) 1.152 12.135 ( -0.296 -0.171 0.380) 0.511 12.154 ( -0.976 -0.563 -0.387) 1.191 ======================= Grid point 352 (47/111) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.906 ( 0.000 0.000 0.667) 0.667 3.940 ( 0.000 0.000 -0.666) 0.666 4.234 ( -0.000 -0.000 1.723) 1.723 4.321 ( 0.000 0.000 -1.715) 1.715 5.260 ( -0.000 -0.000 0.689) 0.689 5.294 ( 0.000 0.000 -0.679) 0.679 9.579 ( 0.000 0.000 0.706) 0.706 9.616 ( 0.000 0.000 -0.762) 0.762 10.224 ( 0.000 0.000 0.564) 0.564 10.251 ( 0.000 0.000 -0.506) 0.506 10.392 ( 0.000 0.000 1.757) 1.757 10.489 ( 0.000 0.000 -2.132) 2.132 11.007 ( 0.000 0.000 0.728) 0.728 11.028 ( 0.000 0.000 -0.236) 0.236 11.045 ( 0.000 0.000 0.257) 0.257 11.062 ( 0.000 0.000 -0.338) 0.338 12.134 ( -0.000 -0.000 0.113) 0.113 12.140 ( 0.000 0.000 -0.139) 0.139 ======================= Grid point 363 (48/111) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 10.237 17.732 5.195) 21.123 0.963 ( 4.718 8.173 -4.507) 10.458 1.288 ( 17.303 29.970 2.314) 34.683 1.400 ( 15.933 27.597 -2.131) 31.938 1.951 ( 25.377 43.954 1.179) 50.767 2.003 ( 24.069 41.689 -0.857) 48.146 8.911 ( 2.330 4.036 0.610) 4.700 8.942 ( 2.307 3.997 -0.604) 4.654 9.076 ( 6.518 11.289 0.239) 13.038 9.088 ( 6.048 10.476 -0.221) 12.098 10.576 ( -0.823 -1.425 0.061) 1.646 10.579 ( -0.817 -1.416 -0.064) 1.636 10.604 ( -0.185 -0.321 0.011) 0.370 10.607 ( -0.362 -0.627 -0.124) 0.735 12.395 ( -1.127 -1.952 0.799) 2.391 12.439 ( -1.040 -1.801 -0.946) 2.284 12.830 ( -5.882 -10.188 0.799) 11.791 12.864 ( -5.976 -10.351 -0.554) 11.965 ======================= Grid point 364 (49/111) ======================= q-point: ( 0.11 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 18.556 21.044 1.308) 28.087 1.252 ( 14.088 15.944 -1.577) 21.334 1.913 ( 19.709 26.699 1.563) 33.222 1.990 ( 18.929 25.643 -1.502) 31.909 2.849 ( 30.212 32.839 0.466) 44.625 2.868 ( 29.925 31.680 -0.302) 43.580 9.014 ( 3.881 5.064 0.596) 6.408 9.044 ( 3.891 4.998 -0.592) 6.361 9.350 ( 10.368 11.584 0.126) 15.546 9.356 ( 10.995 12.260 -0.133) 16.469 10.538 ( -1.635 -1.660 0.071) 2.331 10.542 ( -1.577 -1.670 -0.065) 2.297 10.593 ( -0.360 -0.517 0.067) 0.634 10.597 ( -0.068 -0.321 -0.087) 0.339 12.347 ( -1.816 -2.195 0.805) 2.960 12.393 ( -1.791 -2.163 -1.059) 3.002 12.567 ( -10.622 -12.282 0.747) 16.255 12.596 ( -10.760 -12.440 -0.475) 16.455 ======================= Grid point 365 (50/111) ======================= q-point: ( 0.17 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 21.538 19.951 0.311) 29.360 1.779 ( 23.808 22.028 -0.472) 32.439 2.506 ( 17.822 23.994 1.168) 29.912 2.565 ( 17.310 23.407 -1.142) 29.135 3.649 ( 27.694 22.916 0.470) 35.948 3.671 ( 28.497 22.845 -0.381) 36.526 9.145 ( 4.487 5.732 0.589) 7.303 9.174 ( 4.529 5.666 -0.589) 7.277 9.672 ( 12.468 11.133 0.467) 16.722 9.696 ( 13.064 11.736 -0.485) 17.567 10.486 ( -2.405 -1.466 0.116) 2.818 10.492 ( -2.247 -1.407 -0.105) 2.653 10.590 ( 0.564 -0.102 0.226) 0.616 10.601 ( 0.928 0.042 -0.228) 0.956 12.208 ( -13.790 -13.353 0.335) 19.198 12.233 ( -12.980 -12.588 -0.854) 18.102 12.299 ( -3.012 -3.254 1.243) 4.604 12.344 ( -2.140 -2.427 -0.716) 3.314 ======================= Grid point 366 (51/111) ======================= q-point: ( 0.22 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 24.669 20.226 1.195) 31.924 2.443 ( 25.752 20.998 -1.240) 33.251 3.020 ( 14.108 21.057 0.912) 25.363 3.066 ( 13.731 20.669 -0.900) 24.831 4.284 ( 22.371 14.523 0.702) 26.681 4.319 ( 22.947 14.581 -0.661) 27.196 9.283 ( 4.167 6.051 0.596) 7.370 9.313 ( 4.244 6.001 -0.601) 7.375 10.001 ( 12.399 9.551 0.782) 15.671 10.041 ( 12.976 10.066 -0.795) 16.442 10.425 ( -3.063 -0.892 0.199) 3.197 10.435 ( -2.886 -0.729 -0.188) 2.982 10.619 ( 2.562 0.613 0.380) 2.661 10.638 ( 2.879 0.743 -0.374) 2.997 11.809 ( -15.222 -13.414 0.480) 20.295 11.836 ( -15.295 -13.454 -0.624) 20.380 12.237 ( -1.753 -2.405 1.031) 3.150 12.285 ( -1.798 -2.419 -0.879) 3.140 ======================= Grid point 367 (52/111) ======================= q-point: ( 0.28 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( 23.934 18.052 1.583) 30.020 3.092 ( 24.471 18.256 -1.577) 30.571 3.428 ( 9.539 17.710 0.733) 20.129 3.465 ( 9.313 17.392 -0.727) 19.742 4.734 ( 15.909 7.766 0.829) 17.723 4.776 ( 16.163 7.684 -0.821) 17.915 9.410 ( 3.110 6.104 0.616) 6.878 9.441 ( 3.219 6.071 -0.630) 6.901 10.288 ( 10.082 6.881 1.119) 12.258 10.345 ( 10.826 7.430 -1.132) 13.179 10.363 ( -3.273 -0.128 0.305) 3.290 10.377 ( -3.129 0.061 -0.281) 3.142 10.694 ( 4.683 1.375 0.490) 4.905 10.718 ( 4.874 1.431 -0.487) 5.103 11.419 ( -13.701 -11.646 0.398) 17.986 11.441 ( -14.167 -11.963 -0.477) 18.548 12.186 ( -1.209 -2.523 0.946) 2.953 12.231 ( -1.399 -2.632 -0.852) 3.100 ======================= Grid point 368 (53/111) ======================= q-point: ( 0.33 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.570 ( 19.956 14.201 1.728) 24.554 3.657 ( 20.186 14.088 -1.707) 24.675 3.717 ( 4.895 14.187 0.624) 15.021 3.749 ( 4.879 13.855 -0.620) 14.702 5.015 ( 10.012 3.101 0.825) 10.514 5.057 ( 10.007 2.830 -0.833) 10.432 9.514 ( 1.590 5.976 0.644) 6.217 9.547 ( 1.710 5.944 -0.672) 6.221 10.307 ( -3.057 0.539 0.406) 3.131 10.327 ( -2.888 0.726 -0.384) 3.003 10.470 ( 4.203 2.271 1.625) 5.046 10.555 ( 5.653 3.192 -1.743) 6.721 10.803 ( 5.671 1.584 0.539) 5.913 10.830 ( 5.690 1.496 -0.528) 5.907 11.121 ( -8.418 -7.677 0.102) 11.393 11.124 ( -8.199 -7.537 -0.025) 11.137 12.145 ( -0.451 -2.588 0.792) 2.744 12.183 ( -0.837 -2.820 -0.737) 3.033 ======================= Grid point 369 (54/111) ======================= q-point: ( 0.39 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.894 ( 0.800 10.954 0.579) 10.998 3.924 ( 0.988 10.551 -0.581) 10.613 3.987 ( 13.243 9.196 1.730) 16.215 4.074 ( 13.311 8.871 -1.706) 16.087 5.167 ( 5.545 0.394 0.732) 5.607 5.204 ( 5.448 -0.009 -0.739) 5.498 9.586 ( -0.144 5.690 0.670) 5.731 9.621 ( -0.033 5.635 -0.712) 5.680 10.268 ( -2.391 1.168 0.496) 2.707 10.292 ( -2.260 1.293 -0.465) 2.645 10.468 ( -2.725 -2.826 1.894) 4.359 10.573 ( -2.759 -3.082 -2.316) 4.741 10.913 ( 4.891 0.892 0.594) 5.007 10.937 ( 4.789 0.683 -0.429) 4.856 11.005 ( 0.514 -1.470 0.587) 1.664 11.027 ( 0.545 -1.437 -0.312) 1.568 12.118 ( 0.440 -2.510 0.536) 2.604 12.145 ( -0.161 -2.878 -0.525) 2.929 ======================= Grid point 370 (55/111) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.975 ( -2.638 8.399 0.572) 8.822 4.004 ( -2.376 7.945 -0.575) 8.312 4.211 ( 4.479 3.511 1.673) 5.932 4.295 ( 4.574 3.149 -1.658) 5.795 5.231 ( 2.394 -1.204 0.640) 2.755 5.263 ( 2.443 -1.594 -0.634) 2.985 9.624 ( -1.902 5.153 0.684) 5.535 9.660 ( -1.822 5.064 -0.737) 5.432 10.247 ( -1.559 1.702 0.544) 2.371 10.274 ( -1.514 1.755 -0.515) 2.374 10.392 ( -1.422 -2.391 1.749) 3.286 10.488 ( -1.543 -2.851 -2.095) 3.859 10.981 ( 2.461 -0.638 0.669) 2.629 11.002 ( 2.456 -0.864 -0.234) 2.614 11.028 ( 1.600 -0.545 0.309) 1.719 11.046 ( 1.452 -0.637 -0.340) 1.622 12.109 ( 1.276 -2.267 0.204) 2.610 12.120 ( 0.619 -2.704 -0.227) 2.783 ======================= Grid point 382 (56/111) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 14.108 24.436 0.089) 28.217 1.678 ( 15.828 27.415 -0.283) 31.657 2.483 ( 16.258 28.160 1.204) 32.538 2.543 ( 15.857 27.466 -1.162) 31.736 3.513 ( 17.700 30.657 0.130) 35.400 3.517 ( 18.199 31.522 -0.039) 36.399 9.136 ( 3.895 6.747 0.571) 7.811 9.165 ( 3.870 6.703 -0.569) 7.761 9.616 ( 8.164 14.140 0.424) 16.333 9.638 ( 8.606 14.906 -0.442) 17.218 10.501 ( -1.071 -1.856 0.083) 2.144 10.505 ( -1.028 -1.781 -0.062) 2.057 10.584 ( -0.167 -0.290 0.148) 0.366 10.592 ( -0.037 -0.064 -0.162) 0.179 12.261 ( -9.252 -16.025 0.195) 18.505 12.278 ( -6.049 -10.478 -0.619) 12.114 12.315 ( -5.173 -8.961 1.004) 10.395 12.351 ( -1.916 -3.319 -0.571) 3.875 ======================= Grid point 383 (57/111) ======================= q-point: ( 0.17 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 19.073 24.778 1.006) 31.285 2.273 ( 20.044 25.954 -1.080) 32.811 3.031 ( 13.691 26.411 0.964) 29.764 3.079 ( 13.366 25.992 -0.936) 29.243 4.087 ( 17.945 19.558 0.463) 26.548 4.110 ( 18.731 19.727 -0.420) 27.207 9.282 ( 4.145 7.558 0.561) 8.638 9.310 ( 4.186 7.507 -0.565) 8.613 9.912 ( 9.769 12.091 0.721) 15.561 9.948 ( 10.212 12.729 -0.735) 16.336 10.464 ( -1.813 -0.621 0.164) 1.924 10.471 ( -1.555 -0.456 -0.139) 1.626 10.587 ( 1.025 -0.104 0.273) 1.066 10.601 ( 1.382 0.025 -0.283) 1.411 11.899 ( -12.144 -16.520 0.477) 20.509 11.927 ( -12.162 -16.528 -0.653) 20.531 12.240 ( -1.797 -3.072 1.058) 3.713 12.288 ( -1.799 -3.055 -0.874) 3.652 ======================= Grid point 384 (58/111) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 20.757 22.350 1.434) 30.536 2.892 ( 21.288 22.687 -1.444) 31.144 3.490 ( 8.837 24.014 0.778) 25.600 3.529 ( 8.497 23.754 -0.760) 25.239 4.536 ( 15.680 10.044 0.678) 18.633 4.570 ( 16.162 9.949 -0.669) 18.990 9.430 ( 3.346 8.273 0.571) 8.942 9.459 ( 3.437 8.232 -0.584) 8.940 10.193 ( 9.434 8.996 1.014) 13.075 10.244 ( 9.966 9.625 -1.018) 13.892 10.423 ( -2.874 0.754 0.294) 2.986 10.437 ( -2.684 1.038 -0.274) 2.891 10.627 ( 3.530 0.198 0.419) 3.560 10.648 ( 3.805 0.278 -0.420) 3.838 11.516 ( -12.455 -14.966 0.454) 19.476 11.541 ( -12.691 -15.178 -0.555) 19.792 12.177 ( -1.469 -3.446 0.989) 3.874 12.225 ( -1.583 -3.526 -0.879) 3.964 ======================= Grid point 385 (59/111) ======================= q-point: ( 0.28 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.385 ( 19.229 18.170 1.605) 26.504 3.466 ( 19.512 18.048 -1.588) 26.627 3.827 ( 3.641 20.427 0.608) 20.758 3.857 ( 3.333 20.151 -0.595) 20.433 4.850 ( 12.091 3.841 0.726) 12.707 4.887 ( 12.244 3.447 -0.741) 12.742 9.564 ( 1.778 8.849 0.594) 9.046 9.594 ( 1.889 8.810 -0.618) 9.032 10.378 ( -3.327 1.743 0.374) 3.774 10.398 ( -3.060 2.054 -0.365) 3.703 10.409 ( 5.874 4.468 1.401) 7.512 10.480 ( 7.344 5.457 -1.415) 9.259 10.713 ( 5.548 0.505 0.485) 5.592 10.738 ( 5.640 0.419 -0.490) 5.677 11.181 ( -9.308 -11.275 0.213) 14.622 11.192 ( -10.220 -12.063 -0.233) 15.812 12.120 ( -0.729 -3.862 0.874) 4.027 12.163 ( -1.006 -4.058 -0.802) 4.257 ======================= Grid point 386 (60/111) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.848 ( 14.778 12.916 1.609) 19.693 3.930 ( 14.883 12.469 -1.602) 19.482 4.038 ( -0.582 16.192 0.463) 16.209 4.061 ( -0.702 15.705 -0.437) 15.726 5.051 ( 8.066 0.988 0.631) 8.151 5.083 ( 8.059 0.293 -0.652) 8.091 9.670 ( -0.254 9.223 0.616) 9.247 9.702 ( -0.146 9.138 -0.651) 9.162 10.338 ( -3.376 2.357 0.454) 4.142 10.362 ( -3.278 2.521 -0.473) 4.162 10.474 ( -0.748 -1.989 1.845) 2.814 10.574 ( -0.152 -1.783 -2.139) 2.789 10.821 ( 5.904 0.155 0.508) 5.928 10.844 ( 5.841 -0.120 -0.428) 5.857 10.983 ( -1.968 -5.167 0.510) 5.553 11.001 ( -1.262 -4.588 -0.255) 4.765 12.075 ( 0.333 -4.117 0.667) 4.184 12.108 ( -0.155 -4.446 -0.636) 4.494 ======================= Grid point 387 (61/111) ======================= q-point: ( 0.39 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.145 ( -2.535 11.972 0.335) 12.242 4.151 ( 4.252 8.535 0.827) 9.571 4.167 ( -0.707 10.953 0.327) 10.981 4.232 ( 7.863 6.632 -1.466) 10.390 5.162 ( 4.187 -0.155 0.484) 4.218 5.187 ( 4.275 -1.002 -0.493) 4.418 9.740 ( -2.539 9.226 0.624) 9.590 9.773 ( -2.424 9.044 -0.665) 9.387 10.309 ( -2.748 2.709 0.449) 3.885 10.336 ( -2.682 2.864 -0.564) 3.964 10.394 ( -2.624 -3.988 1.762) 5.088 10.487 ( -2.869 -4.979 -1.962) 6.072 10.911 ( 4.415 -1.067 0.536) 4.574 10.928 ( 4.332 -1.487 -0.216) 4.585 10.979 ( 2.719 -1.400 0.406) 3.085 10.999 ( 2.517 -1.565 -0.349) 2.984 12.050 ( 1.536 -4.068 0.360) 4.363 12.068 ( 0.851 -4.517 -0.371) 4.611 ======================= Grid point 388 (62/111) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.177 ( -5.975 10.349 0.270) 11.953 4.191 ( -5.389 9.334 -0.348) 10.783 4.262 ( -0.997 1.726 1.528) 2.511 4.336 ( -0.586 1.015 -1.433) 1.851 5.198 ( 0.834 -1.445 0.408) 1.717 5.219 ( 1.269 -2.197 -0.409) 2.570 9.765 ( -4.885 8.461 0.624) 9.790 9.798 ( -4.745 8.219 -0.666) 9.514 10.298 ( -1.651 2.860 0.388) 3.325 10.327 ( -1.848 3.201 -0.639) 3.752 10.347 ( 0.925 -1.603 1.710) 2.520 10.430 ( 1.503 -2.603 -1.727) 3.467 10.946 ( 1.608 -2.785 0.532) 3.259 10.960 ( 1.833 -3.176 -0.096) 3.668 11.000 ( 1.296 -2.245 0.264) 2.606 11.017 ( 1.287 -2.230 -0.354) 2.599 12.046 ( 2.216 -3.839 0.043) 4.433 12.049 ( 2.305 -3.993 -0.074) 4.611 ======================= Grid point 402 (63/111) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( 15.247 26.409 1.367) 30.525 2.818 ( 15.551 26.936 -1.384) 31.133 3.547 ( 13.522 23.420 0.832) 27.056 3.588 ( 13.379 23.173 -0.806) 26.770 4.437 ( 8.529 14.773 0.543) 17.068 4.465 ( 8.682 15.038 -0.538) 17.373 9.445 ( 4.786 8.290 0.549) 9.588 9.473 ( 4.798 8.310 -0.563) 9.612 10.153 ( 6.493 11.246 0.991) 13.024 10.203 ( 6.890 11.934 -0.991) 13.816 10.460 ( 0.023 0.040 0.280) 0.284 10.473 ( 0.255 0.442 -0.246) 0.567 10.591 ( 0.399 0.692 0.341) 0.868 10.608 ( 0.541 0.937 -0.359) 1.140 11.550 ( -9.970 -17.269 0.470) 19.946 11.576 ( -10.090 -17.476 -0.579) 20.188 12.172 ( -2.035 -3.525 1.005) 4.192 12.220 ( -2.087 -3.615 -0.888) 4.267 ======================= Grid point 403 (64/111) ======================= q-point: ( 0.22 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.276 ( 15.970 22.024 1.507) 27.247 3.352 ( 16.119 22.009 -1.495) 27.321 3.959 ( 6.944 20.966 0.734) 22.099 3.996 ( 6.587 21.030 -0.713) 22.049 4.701 ( 9.408 6.663 0.591) 11.544 4.731 ( 9.529 6.389 -0.610) 11.489 9.613 ( 3.739 9.405 0.564) 10.136 9.642 ( 3.799 9.458 -0.592) 10.209 10.355 ( 5.595 6.624 1.309) 8.769 10.422 ( 6.193 7.525 -1.330) 9.835 10.454 ( -2.072 2.017 0.436) 2.924 10.475 ( -1.975 2.347 -0.392) 3.092 10.630 ( 3.654 0.267 0.429) 3.689 10.651 ( 3.766 0.207 -0.434) 3.796 11.215 ( -9.098 -13.955 0.301) 16.661 11.232 ( -9.670 -14.689 -0.357) 17.590 12.099 ( -1.695 -4.120 0.919) 4.549 12.144 ( -1.869 -4.320 -0.837) 4.780 ======================= Grid point 404 (65/111) ======================= q-point: ( 0.28 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.742 ( 13.969 16.566 1.491) 21.720 3.817 ( 13.997 16.137 -1.480) 21.413 4.211 ( 0.559 15.658 0.582) 15.679 4.239 ( -0.124 15.861 -0.552) 15.871 4.918 ( 9.118 4.001 0.477) 9.969 4.943 ( 9.018 3.245 -0.508) 9.598 9.763 ( 1.691 10.455 0.588) 10.607 9.794 ( 1.706 10.525 -0.627) 10.681 10.426 ( -3.215 2.567 0.407) 4.135 10.451 ( -3.374 2.937 -0.514) 4.503 10.459 ( 0.951 0.172 1.786) 2.031 10.549 ( 1.919 0.709 -1.880) 2.779 10.717 ( 5.603 -0.013 0.433) 5.620 10.737 ( 5.598 -0.343 -0.374) 5.621 10.971 ( -4.714 -8.857 0.295) 10.037 10.981 ( -3.669 -7.787 -0.144) 8.609 12.032 ( -0.743 -4.614 0.757) 4.735 12.069 ( -1.095 -4.938 -0.711) 5.107 ======================= Grid point 405 (66/111) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.090 ( 9.343 10.691 1.329) 14.260 4.159 ( 9.313 9.926 -1.401) 13.683 4.319 ( -2.193 9.735 0.408) 9.987 4.337 ( -2.948 9.982 -0.301) 10.412 5.095 ( 5.585 4.400 0.270) 7.115 5.109 ( 5.478 3.546 -0.295) 6.532 9.881 ( -0.945 11.168 0.583) 11.223 9.911 ( -1.037 11.099 -0.612) 11.164 10.383 ( -3.371 -1.182 0.454) 3.601 10.414 ( -3.150 -0.197 1.552) 3.517 10.420 ( -3.375 2.524 -0.709) 4.273 10.490 ( -3.616 -5.286 -1.601) 6.601 10.811 ( 5.319 -1.017 0.405) 5.431 10.827 ( 5.181 -1.486 -0.182) 5.393 10.910 ( 2.539 -2.602 0.460) 3.665 10.930 ( 2.436 -2.846 -0.345) 3.762 11.983 ( 0.651 -4.774 0.499) 4.844 12.008 ( 0.089 -5.202 -0.497) 5.226 ======================= Grid point 406 (67/111) ======================= q-point: ( 0.39 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.276 ( 2.373 4.999 0.973) 5.618 4.333 ( 1.295 4.586 -1.428) 4.975 4.355 ( -2.542 6.207 0.382) 6.718 4.367 ( -2.213 6.601 0.099) 6.962 5.195 ( 0.761 3.899 0.088) 3.973 5.199 ( 0.725 3.144 -0.100) 3.228 9.952 ( -4.200 11.194 0.522) 11.967 9.978 ( -4.143 10.660 -0.506) 11.448 10.305 ( -1.017 -3.331 0.813) 3.576 10.369 ( -1.076 -3.371 -1.944) 4.038 10.385 ( -2.652 3.456 0.944) 4.458 10.416 ( -2.283 1.950 -0.061) 3.003 10.873 ( 3.436 -2.536 0.297) 4.281 10.879 ( 3.287 -3.153 0.018) 4.555 10.937 ( 2.794 -2.947 0.302) 4.072 10.954 ( 2.757 -2.971 -0.356) 4.069 11.960 ( 2.195 -4.480 0.162) 4.991 11.969 ( 1.458 -4.937 -0.193) 5.151 ======================= Grid point 421 (68/111) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.702 ( 11.164 19.336 1.440) 22.374 3.774 ( 10.983 19.022 -1.428) 22.012 4.295 ( 6.302 10.916 0.794) 12.630 4.335 ( 6.346 10.991 -0.781) 12.716 4.847 ( 5.058 8.760 0.458) 10.126 4.870 ( 4.846 8.394 -0.473) 9.704 9.804 ( 5.300 9.180 0.600) 10.617 9.836 ( 5.397 9.348 -0.649) 10.814 10.443 ( 0.789 1.366 1.628) 2.267 10.487 ( 0.479 0.829 0.506) 1.083 10.512 ( 0.473 0.820 -0.427) 1.038 10.532 ( 1.417 2.454 -1.898) 3.410 10.654 ( 1.419 2.458 0.358) 2.861 10.670 ( 1.157 2.003 -0.251) 2.327 10.967 ( -5.946 -10.299 0.181) 11.894 10.974 ( -5.157 -8.933 -0.081) 10.315 12.014 ( -2.353 -4.075 0.789) 4.771 12.053 ( -2.567 -4.445 -0.738) 5.186 ======================= Grid point 422 (69/111) ======================= q-point: ( 0.28 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.050 ( 8.977 13.408 1.224) 16.182 4.113 ( 8.728 12.673 -1.281) 15.441 4.410 ( -0.278 3.878 0.718) 3.954 4.445 ( -0.893 3.921 -0.646) 4.073 5.058 ( 6.704 9.788 0.326) 11.868 5.074 ( 6.384 9.825 -0.333) 11.721 9.977 ( 2.863 10.150 0.666) 10.567 10.013 ( 2.775 10.581 -0.725) 10.963 10.403 ( -2.802 -4.033 1.326) 5.087 10.478 ( -2.791 -1.569 -1.035) 3.365 10.493 ( -3.151 0.255 -0.276) 3.173 10.514 ( -1.946 -0.042 -0.314) 1.972 10.720 ( 3.744 0.559 0.288) 3.796 10.730 ( 4.050 -0.119 -0.032) 4.052 10.851 ( 0.198 -3.143 0.407) 3.176 10.870 ( 0.101 -3.580 -0.309) 3.595 11.939 ( -1.162 -4.345 0.581) 4.535 11.968 ( -1.544 -4.805 -0.569) 5.079 ======================= Grid point 423 (70/111) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.279 ( 4.444 7.618 0.782) 8.854 4.329 ( 4.272 6.498 -1.239) 7.875 4.416 ( -0.781 0.806 0.680) 1.312 4.440 ( -1.301 0.818 -0.208) 1.551 5.239 ( 2.165 9.021 0.267) 9.281 5.252 ( 1.890 9.368 -0.270) 9.561 10.105 ( 0.019 9.557 0.684) 9.582 10.139 ( -1.012 10.450 -0.619) 10.517 10.311 ( -3.000 -2.090 0.544) 3.697 10.361 ( -3.580 -4.732 -1.470) 6.113 10.468 ( -2.650 2.892 0.732) 3.990 10.488 ( -2.445 2.307 0.004) 3.361 10.782 ( 3.705 -1.899 0.289) 4.173 10.793 ( 3.513 -1.430 -0.109) 3.795 10.851 ( 2.550 -3.565 0.273) 4.392 10.867 ( 2.821 -3.742 -0.309) 4.696 11.889 ( 0.571 -4.146 0.303) 4.196 11.906 ( 0.016 -4.604 -0.329) 4.616 ======================= Grid point 424 (71/111) ======================= q-point: ( 0.39 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.354 ( -1.453 2.516 0.170) 2.910 4.392 ( -0.752 1.303 -1.485) 2.114 4.416 ( -0.416 0.720 1.016) 1.313 4.438 ( -0.652 1.129 0.315) 1.341 5.305 ( -3.719 6.442 0.258) 7.443 5.318 ( -3.960 6.859 -0.259) 7.925 10.164 ( -2.745 4.754 0.521) 5.514 10.177 ( -5.564 9.637 0.059) 11.128 10.279 ( -2.040 3.533 -0.400) 4.099 10.292 ( 1.280 -2.218 -1.023) 2.758 10.459 ( -1.987 3.442 0.737) 4.042 10.478 ( -1.686 2.920 0.025) 3.372 10.806 ( 2.112 -3.657 0.261) 4.231 10.817 ( 1.636 -2.833 -0.176) 3.277 10.856 ( 2.778 -4.812 0.355) 5.568 10.874 ( 2.797 -4.845 -0.330) 5.604 11.876 ( 2.116 -3.665 0.044) 4.232 11.879 ( 2.062 -3.571 -0.087) 4.124 ======================= Grid point 441 (72/111) ======================= q-point: ( 0.28 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.278 ( 5.000 8.661 0.669) 10.023 4.323 ( 4.400 7.621 -1.154) 8.875 4.423 ( -0.596 -1.032 0.783) 1.426 4.451 ( -0.901 -1.561 -0.288) 1.826 5.271 ( 5.557 9.625 0.346) 11.119 5.288 ( 5.556 9.623 -0.344) 11.117 10.147 ( 2.956 5.120 0.934) 5.985 10.200 ( 3.634 6.294 -1.153) 7.359 10.340 ( -0.198 -0.343 0.609) 0.727 10.381 ( -1.780 -3.082 -1.091) 3.723 10.515 ( 0.231 0.400 0.558) 0.724 10.526 ( 0.020 0.035 0.064) 0.076 10.732 ( 0.363 0.629 0.452) 0.855 10.748 ( 0.888 1.537 -0.218) 1.788 10.806 ( -1.195 -2.070 -0.001) 2.391 10.810 ( -1.561 -2.704 -0.139) 3.126 11.862 ( -1.730 -2.997 0.357) 3.479 11.881 ( -2.051 -3.552 -0.380) 4.119 ======================= Grid point 442 (73/111) ======================= q-point: ( 0.33 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.374 ( 0.372 0.478 -0.592) 0.847 4.393 ( 0.067 -0.860 -1.253) 1.522 4.428 ( 0.772 2.535 1.424) 3.008 4.451 ( 0.769 1.979 0.437) 2.168 5.412 ( 0.344 6.750 0.342) 6.767 5.429 ( 0.301 6.809 -0.341) 6.824 10.176 ( 0.106 -0.662 0.603) 0.902 10.219 ( -0.220 -2.665 -1.135) 2.905 10.392 ( -2.128 9.403 0.452) 9.652 10.419 ( -1.367 9.279 -0.662) 9.402 10.515 ( -1.032 1.576 0.533) 1.958 10.522 ( -0.780 0.919 0.249) 1.231 10.742 ( 1.309 -2.109 0.292) 2.500 10.751 ( 0.945 -5.548 -0.070) 5.628 10.770 ( 1.878 -5.362 -0.001) 5.681 10.777 ( 1.270 -0.905 -0.235) 1.578 11.822 ( 0.286 -2.336 0.119) 2.357 11.829 ( -0.095 -2.728 -0.166) 2.735 ======================= Grid point 460 (74/111) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.371 ( -0.205 -0.355 -0.626) 0.748 4.371 ( 0.205 0.355 -0.626) 0.748 4.470 ( -0.325 -0.562 0.636) 0.909 4.470 ( 0.325 0.562 0.636) 0.909 5.484 ( -0.000 -0.000 0.350) 0.350 5.501 ( -0.000 -0.000 -0.350) 0.350 10.175 ( -0.526 -0.911 -0.255) 1.083 10.175 ( 0.526 0.911 -0.255) 1.083 10.530 ( -0.020 -0.034 0.384) 0.386 10.530 ( 0.020 0.034 0.384) 0.386 10.549 ( -0.000 -0.000 0.627) 0.627 10.587 ( -0.000 -0.000 -0.945) 0.945 10.637 ( -0.146 -0.252 -0.116) 0.313 10.637 ( 0.146 0.252 -0.116) 0.313 10.733 ( -0.000 -0.000 0.940) 0.940 10.771 ( 0.000 0.000 -0.622) 0.622 11.799 ( -0.083 -0.145 -0.027) 0.169 11.799 ( 0.083 0.145 -0.027) 0.169 ======================= Grid point 686 (75/111) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 -0.000 -9.099) 9.099 0.459 ( 0.000 0.000 -9.099) 9.099 0.459 ( 0.000 -0.000 9.099) 9.099 0.459 ( 0.000 -0.000 9.099) 9.099 0.671 ( 0.000 0.000 -13.269) 13.269 0.671 ( 0.000 0.000 13.269) 13.269 8.842 ( -0.000 0.000 -0.884) 0.884 8.842 ( 0.000 -0.000 -0.884) 0.884 8.842 ( -0.000 0.000 0.884) 0.884 8.842 ( 0.000 -0.000 0.884) 0.884 10.607 ( 0.000 -0.000 -0.077) 0.077 10.607 ( 0.000 0.000 -0.077) 0.077 10.607 ( -0.000 0.000 0.077) 0.077 10.607 ( 0.000 0.000 0.077) 0.077 12.459 ( 0.000 0.000 -1.097) 1.097 12.459 ( 0.000 0.000 1.097) 1.097 13.073 ( 0.000 -0.000 -0.684) 0.684 13.073 ( 0.000 0.000 0.684) 0.684 ======================= Grid point 688 (76/111) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 5.070 2.927 -10.932) 12.401 0.701 ( 5.070 2.927 10.932) 12.401 0.863 ( 25.922 14.966 -4.871) 30.326 0.863 ( 25.922 14.966 4.871) 30.326 1.232 ( 43.403 25.059 -3.101) 50.213 1.232 ( 43.403 25.059 3.101) 50.213 8.870 ( 2.407 1.389 -0.879) 2.915 8.870 ( 2.407 1.389 0.879) 2.915 8.927 ( 7.005 4.044 -0.688) 8.118 8.927 ( 7.005 4.044 0.688) 8.118 10.597 ( -0.843 -0.487 -0.079) 0.977 10.597 ( -0.843 -0.487 0.079) 0.977 10.609 ( -0.048 -0.028 -0.144) 0.154 10.609 ( -0.048 -0.028 0.144) 0.154 12.443 ( -1.253 -0.723 -1.134) 1.838 12.443 ( -1.253 -0.723 1.134) 1.838 12.994 ( -6.463 -3.731 -0.923) 7.519 12.994 ( -6.463 -3.731 0.923) 7.519 ======================= Grid point 690 (77/111) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 15.322 8.846 -5.131) 18.421 0.934 ( 15.322 8.846 5.131) 18.421 1.505 ( 27.538 15.899 -2.814) 31.923 1.505 ( 27.538 15.899 2.814) 31.923 2.259 ( 42.466 24.518 -1.169) 49.049 2.259 ( 42.466 24.518 1.169) 49.049 8.951 ( 4.339 2.505 -0.867) 5.085 8.951 ( 4.339 2.505 0.867) 5.085 9.156 ( 12.108 6.991 -0.213) 13.983 9.156 ( 12.108 6.991 0.213) 13.983 10.567 ( -1.665 -0.961 -0.091) 1.925 10.567 ( -1.665 -0.961 0.091) 1.925 10.602 ( -0.431 -0.249 -0.023) 0.499 10.602 ( -0.431 -0.249 0.023) 0.499 12.404 ( -2.048 -1.183 -1.235) 2.668 12.404 ( -2.048 -1.183 1.235) 2.668 12.779 ( -11.556 -6.672 -0.890) 13.373 12.779 ( -11.556 -6.672 0.890) 13.373 ======================= Grid point 692 (78/111) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 24.113 13.922 -0.825) 27.856 1.408 ( 24.113 13.922 0.825) 27.856 2.134 ( 25.486 14.714 -1.968) 29.494 2.134 ( 25.486 14.714 1.968) 29.494 3.199 ( 36.814 21.255 -0.645) 42.514 3.199 ( 36.814 21.255 0.645) 42.514 9.068 ( 5.480 3.164 -0.856) 6.386 9.068 ( 5.480 3.164 0.856) 6.386 9.477 ( 14.691 8.482 -0.369) 16.967 9.477 ( 14.691 8.482 0.369) 16.967 10.519 ( -2.382 -1.375 -0.130) 2.754 10.519 ( -2.382 -1.375 0.130) 2.754 10.596 ( 0.035 0.020 -0.222) 0.225 10.596 ( 0.035 0.020 0.222) 0.225 12.347 ( -3.050 -1.761 -1.205) 3.722 12.347 ( -3.050 -1.761 1.205) 3.722 12.463 ( -14.706 -8.490 -0.707) 16.996 12.463 ( -14.706 -8.490 0.707) 16.996 ======================= Grid point 694 (79/111) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 28.086 16.216 -1.172) 32.452 2.031 ( 28.086 16.216 1.172) 32.452 2.694 ( 21.924 12.658 -1.494) 25.360 2.694 ( 21.924 12.658 1.494) 25.360 3.976 ( 28.934 16.705 -0.874) 33.421 3.976 ( 28.934 16.705 0.874) 33.421 9.202 ( 5.741 3.315 -0.859) 6.685 9.202 ( 5.741 3.315 0.859) 6.685 9.830 ( 14.904 8.605 -0.851) 17.230 9.830 ( 14.904 8.605 0.851) 17.230 10.457 ( -2.837 -1.638 -0.207) 3.283 10.457 ( -2.837 -1.638 0.207) 3.283 10.612 ( 1.501 0.867 -0.444) 1.789 10.612 ( 1.501 0.867 0.444) 1.789 12.063 ( -17.223 -9.944 -0.763) 19.902 12.063 ( -17.223 -9.944 0.763) 19.902 12.301 ( -2.502 -1.445 -1.321) 3.177 12.301 ( -2.502 -1.445 1.321) 3.177 ======================= Grid point 696 (80/111) ======================= q-point: ( 0.28 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 27.960 16.142 -2.032) 32.349 2.698 ( 27.960 16.142 2.033) 32.349 3.159 ( 17.416 10.055 -1.186) 20.145 3.159 ( 17.416 10.055 1.186) 20.145 4.555 ( 20.203 11.664 -1.142) 23.357 4.555 ( 20.203 11.664 1.142) 23.357 9.333 ( 5.240 3.025 -0.883) 6.115 9.333 ( 5.240 3.025 0.883) 6.115 10.163 ( 13.089 7.557 -1.305) 15.170 10.163 ( 13.089 7.557 1.305) 15.170 10.389 ( -2.868 -1.656 -0.323) 3.328 10.389 ( -2.868 -1.656 0.323) 3.328 10.670 ( 3.484 2.011 -0.632) 4.072 10.670 ( 3.484 2.011 0.632) 4.072 11.653 ( -17.063 -9.851 -0.727) 19.716 11.653 ( -17.063 -9.851 0.727) 19.716 12.247 ( -2.121 -1.225 -1.312) 2.778 12.247 ( -2.121 -1.225 1.312) 2.778 ======================= Grid point 698 (81/111) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( 24.476 14.131 -2.402) 28.364 3.322 ( 24.476 14.131 2.402) 28.364 3.511 ( 12.487 7.210 -1.003) 14.454 3.511 ( 12.487 7.210 1.003) 14.454 4.934 ( 12.258 7.077 -1.243) 14.208 4.934 ( 12.258 7.077 1.243) 14.208 9.445 ( 4.208 2.430 -0.927) 4.947 9.445 ( 4.208 2.430 0.927) 4.947 10.326 ( -2.432 -1.404 -0.465) 2.847 10.326 ( -2.432 -1.404 0.465) 2.847 10.428 ( 8.907 5.143 -1.901) 10.459 10.428 ( 8.907 5.143 1.901) 10.459 10.771 ( 4.884 2.820 -0.742) 5.689 10.771 ( 4.884 2.820 0.742) 5.689 11.284 ( -13.556 -7.827 -0.408) 15.658 11.284 ( -13.556 -7.827 0.408) 15.658 12.202 ( -1.735 -1.002 -1.190) 2.330 12.202 ( -1.735 -1.002 1.190) 2.330 ======================= Grid point 700 (82/111) ======================= q-point: ( 0.39 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.749 ( 7.744 4.471 -0.934) 8.990 3.749 ( 7.744 4.471 0.934) 8.990 3.829 ( 18.189 10.501 -2.512) 21.152 3.829 ( 18.189 10.501 2.512) 21.152 5.148 ( 6.318 3.648 -1.180) 7.391 5.148 ( 6.318 3.648 1.180) 7.391 9.529 ( 2.887 1.667 -0.978) 3.475 9.529 ( 2.887 1.667 0.978) 3.475 10.277 ( -1.673 -0.966 -0.608) 2.025 10.277 ( -1.673 -0.966 0.608) 2.025 10.547 ( 0.450 0.260 -2.798) 2.846 10.547 ( 0.450 0.260 2.798) 2.846 10.888 ( 4.786 2.763 -0.723) 5.573 10.888 ( 4.786 2.763 0.723) 5.573 11.059 ( -4.664 -2.693 -0.417) 5.402 11.059 ( -4.664 -2.693 0.417) 5.402 12.167 ( -1.239 -0.715 -0.936) 1.709 12.167 ( -1.239 -0.715 0.936) 1.709 ======================= Grid point 702 (83/111) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( 3.606 2.082 -0.934) 4.267 3.881 ( 3.606 2.082 0.934) 4.267 4.161 ( 9.720 5.612 -2.474) 11.493 4.161 ( 9.720 5.612 2.474) 11.493 5.249 ( 2.515 1.452 -1.041) 3.086 5.249 ( 2.515 1.452 1.041) 3.086 9.580 ( 1.456 0.840 -1.019) 1.966 9.580 ( 1.456 0.840 1.019) 1.966 10.248 ( -0.821 -0.474 -0.714) 1.187 10.248 ( -0.821 -0.474 0.714) 1.187 10.487 ( -3.607 -2.083 -2.865) 5.055 10.487 ( -3.607 -2.083 2.865) 5.055 10.984 ( 3.027 1.748 -0.608) 3.548 10.984 ( 3.027 1.748 0.608) 3.548 11.036 ( 0.982 0.567 -0.569) 1.268 11.036 ( 0.982 0.567 0.569) 1.268 12.144 ( -0.645 -0.373 -0.543) 0.922 12.144 ( -0.645 -0.373 0.543) 0.922 ======================= Grid point 704 (84/111) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.923 ( 0.000 0.000 -0.943) 0.943 3.923 ( 0.000 0.000 0.943) 0.943 4.277 ( 0.000 0.000 -2.431) 2.431 4.277 ( 0.000 0.000 2.431) 2.431 5.277 ( 0.000 0.000 -0.968) 0.968 5.277 ( 0.000 0.000 0.968) 0.968 9.597 ( 0.000 0.000 -1.035) 1.035 9.597 ( 0.000 0.000 1.035) 1.035 10.238 ( 0.000 0.000 -0.753) 0.753 10.238 ( 0.000 0.000 0.753) 0.753 10.438 ( 0.000 0.000 -2.704) 2.704 10.438 ( 0.000 0.000 2.704) 2.704 11.021 ( 0.000 0.000 -0.558) 0.558 11.021 ( -0.000 -0.000 0.558) 0.558 11.053 ( -0.000 -0.000 -0.498) 0.498 11.053 ( 0.000 0.000 0.498) 0.498 12.137 ( 0.000 0.000 -0.178) 0.178 12.137 ( 0.000 0.000 0.178) 0.178 ======================= Grid point 726 (85/111) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 7.079 12.262 -6.721) 15.673 0.846 ( 7.079 12.262 6.721) 15.673 1.345 ( 16.578 28.714 -3.131) 33.304 1.345 ( 16.578 28.714 3.131) 33.304 1.979 ( 24.678 42.743 -1.449) 49.376 1.979 ( 24.678 42.743 1.449) 49.376 8.926 ( 2.319 4.016 -0.859) 4.716 8.926 ( 2.319 4.016 0.859) 4.716 9.082 ( 6.279 10.875 -0.332) 12.562 9.082 ( 6.279 10.875 0.332) 12.562 10.578 ( -0.820 -1.420 -0.087) 1.642 10.578 ( -0.820 -1.420 0.087) 1.642 10.604 ( -0.243 -0.421 -0.075) 0.491 10.604 ( -0.243 -0.421 0.075) 0.491 12.416 ( -1.090 -1.888 -1.210) 2.493 12.416 ( -1.090 -1.888 1.210) 2.493 12.848 ( -5.950 -10.306 -0.916) 11.935 12.848 ( -5.950 -10.306 0.916) 11.935 ======================= Grid point 728 (86/111) ======================= q-point: ( 0.11 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 16.308 18.469 -2.043) 24.723 1.213 ( 16.308 18.469 2.043) 24.723 1.952 ( 19.303 26.162 -2.165) 32.585 1.952 ( 19.303 26.162 2.165) 32.585 2.860 ( 30.049 32.232 -0.543) 44.069 2.860 ( 30.049 32.232 0.543) 44.069 9.029 ( 3.884 5.031 -0.840) 6.412 9.029 ( 3.884 5.031 0.840) 6.412 9.353 ( 10.678 11.916 -0.182) 16.001 9.353 ( 10.678 11.916 0.182) 16.001 10.540 ( -1.604 -1.662 -0.096) 2.312 10.540 ( -1.604 -1.662 0.096) 2.312 10.595 ( -0.206 -0.411 -0.110) 0.473 10.595 ( -0.206 -0.411 0.110) 0.473 12.369 ( -1.859 -2.242 -1.268) 3.177 12.369 ( -1.859 -2.242 1.268) 3.177 12.583 ( -10.642 -12.304 -0.813) 16.288 12.583 ( -10.642 -12.304 0.813) 16.288 ======================= Grid point 730 (87/111) ======================= q-point: ( 0.17 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 22.711 21.018 -0.555) 30.950 1.768 ( 22.711 21.018 0.555) 30.950 2.536 ( 17.558 23.701 -1.633) 29.542 2.536 ( 17.558 23.701 1.633) 29.542 3.660 ( 28.084 22.866 -0.601) 36.220 3.660 ( 28.084 22.866 0.601) 36.220 9.159 ( 4.506 5.699 -0.833) 7.313 9.159 ( 4.506 5.699 0.833) 7.313 9.684 ( 12.766 11.434 -0.673) 17.151 9.684 ( 12.766 11.434 0.673) 17.151 10.489 ( -2.328 -1.433 -0.156) 2.738 10.489 ( -2.328 -1.433 0.156) 2.738 10.595 ( 0.751 -0.031 -0.321) 0.817 10.595 ( 0.751 -0.031 0.321) 0.817 12.218 ( -13.252 -12.847 -0.659) 18.469 12.218 ( -13.252 -12.847 0.659) 18.469 12.324 ( -2.709 -2.964 -1.204) 4.192 12.324 ( -2.709 -2.964 1.204) 4.192 ======================= Grid point 732 (88/111) ======================= q-point: ( 0.22 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 25.231 20.625 -1.722) 32.634 2.411 ( 25.231 20.625 1.722) 32.634 3.043 ( 13.915 20.865 -1.281) 25.112 3.043 ( 13.915 20.865 1.281) 25.112 4.302 ( 22.651 14.542 -0.964) 26.934 4.302 ( 22.651 14.542 0.964) 26.934 9.298 ( 4.204 6.025 -0.846) 7.395 9.298 ( 4.204 6.025 0.846) 7.395 10.021 ( 12.689 9.811 -1.115) 16.078 10.021 ( 12.689 9.811 1.115) 16.078 10.430 ( -2.974 -0.808 -0.274) 3.094 10.430 ( -2.974 -0.808 0.274) 3.094 10.628 ( 2.722 0.677 -0.533) 2.855 10.628 ( 2.722 0.677 0.533) 2.855 11.822 ( -15.236 -13.416 -0.766) 20.315 11.822 ( -15.236 -13.416 0.766) 20.315 12.262 ( -1.799 -2.430 -1.336) 3.305 12.262 ( -1.799 -2.430 1.336) 3.305 ======================= Grid point 734 (89/111) ======================= q-point: ( 0.28 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 24.210 18.158 -2.234) 30.346 3.052 ( 24.210 18.158 2.234) 30.346 3.446 ( 9.424 17.553 -1.032) 19.949 3.446 ( 9.424 17.553 1.032) 19.949 4.755 ( 16.031 7.718 -1.167) 17.830 4.755 ( 16.031 7.718 1.167) 17.830 9.426 ( 3.162 6.085 -0.881) 6.914 9.426 ( 3.162 6.085 0.881) 6.914 10.316 ( 10.463 7.158 -1.588) 12.776 10.316 ( 10.463 7.158 1.588) 12.776 10.370 ( -3.211 -0.034 -0.415) 3.237 10.370 ( -3.211 -0.034 0.415) 3.237 10.706 ( 4.777 1.400 -0.688) 5.026 10.706 ( 4.777 1.400 0.688) 5.026 11.429 ( -13.917 -11.794 -0.614) 18.252 11.429 ( -13.917 -11.794 0.614) 18.252 12.209 ( -1.314 -2.584 -1.266) 3.164 12.209 ( -1.314 -2.584 1.266) 3.164 ======================= Grid point 736 (90/111) ======================= q-point: ( 0.33 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.613 ( 20.072 14.144 -2.428) 24.675 3.613 ( 20.072 14.144 2.428) 24.675 3.733 ( 4.886 14.023 -0.880) 14.876 3.733 ( 4.886 14.023 0.880) 14.876 5.036 ( 10.009 2.962 -1.172) 10.503 5.036 ( 10.009 2.962 1.172) 10.503 9.530 ( 1.646 5.957 -0.929) 6.250 9.530 ( 1.646 5.957 0.929) 6.250 10.317 ( -2.967 0.630 -0.559) 3.084 10.317 ( -2.967 0.630 0.559) 3.084 10.512 ( 4.843 2.685 -2.366) 6.022 10.512 ( 4.843 2.685 2.366) 6.022 10.817 ( 5.693 1.546 -0.731) 5.944 10.817 ( 5.693 1.546 0.731) 5.944 11.123 ( -8.227 -7.554 -0.091) 11.170 11.123 ( -8.227 -7.554 0.091) 11.170 12.164 ( -0.655 -2.711 -1.079) 2.991 12.164 ( -0.655 -2.711 1.079) 2.991 ======================= Grid point 738 (91/111) ======================= q-point: ( 0.39 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.909 ( 0.892 10.750 -0.818) 10.818 3.909 ( 0.892 10.750 0.818) 10.818 4.030 ( 13.276 9.035 -2.426) 16.241 4.031 ( 13.276 9.035 2.426) 16.241 5.185 ( 5.500 0.192 -1.040) 5.601 5.185 ( 5.500 0.192 1.040) 5.601 9.603 ( -0.092 5.661 -0.975) 5.745 9.603 ( -0.092 5.661 0.975) 5.745 10.280 ( -2.318 1.221 -0.680) 2.707 10.280 ( -2.318 1.221 0.680) 2.707 10.518 ( -2.756 -2.942 -2.906) 4.969 10.518 ( -2.755 -2.942 2.906) 4.969 10.926 ( 4.906 0.836 -0.638) 5.018 10.926 ( 4.906 0.836 0.638) 5.018 11.018 ( 0.484 -1.497 -0.603) 1.685 11.018 ( 0.484 -1.497 0.603) 1.685 12.132 ( 0.128 -2.701 -0.750) 2.806 12.132 ( 0.128 -2.701 0.750) 2.806 ======================= Grid point 740 (92/111) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.990 ( -2.505 8.168 -0.809) 8.582 3.990 ( -2.505 8.168 0.809) 8.582 4.253 ( 4.522 3.333 -2.353) 6.091 4.253 ( 4.522 3.333 2.353) 6.091 5.247 ( 2.422 -1.399 -0.902) 2.939 5.247 ( 2.422 -1.399 0.902) 2.939 9.641 ( -1.864 5.109 -1.002) 5.530 9.641 ( -1.864 5.109 1.002) 5.530 10.261 ( -1.526 1.707 -0.751) 2.410 10.261 ( -1.526 1.707 0.751) 2.410 10.438 ( -1.484 -2.583 -2.667) 3.998 10.438 ( -1.484 -2.583 2.667) 3.998 10.994 ( 2.513 -0.724 -0.531) 2.669 10.994 ( 2.513 -0.724 0.531) 2.669 11.037 ( 1.469 -0.632 -0.513) 1.680 11.037 ( 1.469 -0.632 0.513) 1.680 12.115 ( 0.943 -2.489 -0.305) 2.679 12.115 ( 0.943 -2.489 0.305) 2.679 ======================= Grid point 764 (93/111) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 14.993 25.969 -0.265) 29.987 1.672 ( 14.993 25.969 0.265) 29.987 2.513 ( 16.055 27.808 -1.671) 32.153 2.513 ( 16.055 27.808 1.671) 32.153 3.515 ( 17.939 31.071 -0.119) 35.878 3.515 ( 17.939 31.071 0.119) 35.878 9.151 ( 3.882 6.724 -0.806) 7.806 9.151 ( 3.882 6.724 0.806) 7.806 9.627 ( 8.384 14.522 -0.612) 16.780 9.627 ( 8.384 14.522 0.612) 16.780 10.503 ( -1.047 -1.814 -0.104) 2.097 10.503 ( -1.047 -1.814 0.104) 2.097 10.588 ( -0.103 -0.178 -0.220) 0.302 10.588 ( -0.103 -0.178 0.220) 0.302 12.267 ( -8.146 -14.109 -0.406) 16.296 12.267 ( -8.146 -14.109 0.406) 16.296 12.335 ( -3.050 -5.283 -0.944) 6.173 12.335 ( -3.050 -5.283 0.944) 6.173 ======================= Grid point 766 (94/111) ======================= q-point: ( 0.17 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 19.578 25.389 -1.476) 32.095 2.246 ( 19.578 25.389 1.476) 32.095 3.055 ( 13.524 26.202 -1.343) 29.517 3.055 ( 13.524 26.202 1.343) 29.517 4.099 ( 18.332 19.629 -0.625) 26.865 4.099 ( 18.332 19.629 0.625) 26.865 9.296 ( 4.164 7.530 -0.796) 8.641 9.296 ( 4.164 7.530 0.796) 8.641 9.930 ( 9.993 12.413 -1.030) 15.969 9.930 ( 9.993 12.413 1.030) 15.969 10.468 ( -1.690 -0.533 -0.216) 1.785 10.468 ( -1.690 -0.533 0.216) 1.785 10.594 ( 1.211 -0.044 -0.394) 1.274 10.594 ( 1.211 -0.044 0.394) 1.274 11.912 ( -12.127 -16.490 -0.779) 20.484 11.912 ( -12.127 -16.490 0.779) 20.484 12.265 ( -1.825 -3.097 -1.346) 3.839 12.265 ( -1.825 -3.097 1.346) 3.839 ======================= Grid point 768 (95/111) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 21.032 22.528 -2.035) 30.887 2.856 ( 21.032 22.528 2.035) 30.887 3.509 ( 8.663 23.885 -1.087) 25.431 3.509 ( 8.663 23.885 1.087) 25.431 4.553 ( 15.916 9.986 -0.953) 18.814 4.553 ( 15.916 9.986 0.953) 18.814 9.445 ( 3.389 8.249 -0.816) 8.955 9.445 ( 3.389 8.249 0.816) 8.955 10.218 ( 9.699 9.313 -1.437) 13.523 10.218 ( 9.699 9.313 1.437) 13.523 10.430 ( -2.778 0.900 -0.401) 2.947 10.430 ( -2.778 0.900 0.401) 2.947 10.638 ( 3.669 0.235 -0.593) 3.724 10.638 ( 3.669 0.235 0.593) 3.724 11.528 ( -12.561 -15.061 -0.708) 19.625 11.528 ( -12.561 -15.061 0.708) 19.625 12.202 ( -1.536 -3.496 -1.314) 4.038 12.202 ( -1.536 -3.496 1.314) 4.038 ======================= Grid point 770 (96/111) ======================= q-point: ( 0.28 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.425 ( 19.374 18.111 -2.257) 26.617 3.425 ( 19.374 18.111 2.257) 26.617 3.842 ( 3.485 20.292 -0.851) 20.607 3.842 ( 3.485 20.292 0.851) 20.607 4.869 ( 12.166 3.637 -1.038) 12.740 4.869 ( 12.166 3.637 1.038) 12.740 9.579 ( 1.831 8.826 -0.857) 9.055 9.579 ( 1.831 8.826 0.857) 9.055 10.388 ( -3.325 1.853 -0.561) 3.848 10.388 ( -3.325 1.853 0.561) 3.848 10.445 ( 6.712 4.989 -1.987) 8.595 10.445 ( 6.712 4.989 1.987) 8.595 10.725 ( 5.597 0.462 -0.681) 5.657 10.725 ( 5.597 0.462 0.681) 5.657 11.186 ( -9.725 -11.639 -0.314) 15.170 11.186 ( -9.725 -11.639 0.314) 15.170 12.142 ( -0.877 -3.967 -1.183) 4.232 12.142 ( -0.877 -3.967 1.183) 4.232 ======================= Grid point 772 (97/111) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.889 ( 14.821 12.682 -2.268) 19.637 3.889 ( 14.821 12.682 2.268) 19.637 4.050 ( -0.636 15.962 -0.634) 15.987 4.050 ( -0.636 15.962 0.634) 15.987 5.067 ( 8.066 0.637 -0.907) 8.142 5.067 ( 8.066 0.637 0.907) 8.142 9.686 ( -0.202 9.179 -0.894) 9.225 9.686 ( -0.202 9.179 0.894) 9.225 10.350 ( -3.322 2.408 -0.667) 4.156 10.350 ( -3.322 2.408 0.667) 4.156 10.522 ( -0.528 -1.908 -2.752) 3.390 10.522 ( -0.528 -1.908 2.752) 3.390 10.833 ( 5.916 0.057 -0.623) 5.948 10.833 ( 5.916 0.057 0.623) 5.948 10.994 ( -1.572 -4.855 -0.506) 5.129 10.994 ( -1.572 -4.855 0.506) 5.129 12.092 ( 0.078 -4.290 -0.921) 4.388 12.092 ( 0.078 -4.290 0.921) 4.388 ======================= Grid point 774 (98/111) ======================= q-point: ( 0.39 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.152 ( -2.816 11.698 -0.360) 12.038 4.152 ( -2.816 11.698 0.360) 12.038 4.195 ( 7.247 7.350 -2.011) 10.516 4.195 ( 7.247 7.350 2.011) 10.516 5.174 ( 4.237 -0.581 -0.692) 4.333 5.174 ( 4.237 -0.581 0.692) 4.333 9.756 ( -2.485 9.139 -0.911) 9.515 9.756 ( -2.485 9.139 0.911) 9.515 10.322 ( -2.698 2.670 -0.761) 3.871 10.322 ( -2.698 2.670 0.761) 3.871 10.439 ( -2.747 -4.337 -2.542) 5.729 10.439 ( -2.747 -4.337 2.542) 5.729 10.921 ( 4.435 -1.245 -0.474) 4.631 10.921 ( 4.435 -1.245 0.474) 4.631 10.989 ( 2.552 -1.544 -0.558) 3.035 10.989 ( 2.552 -1.544 0.558) 3.035 12.059 ( 1.185 -4.299 -0.517) 4.489 12.059 ( 1.185 -4.299 0.517) 4.489 ======================= Grid point 776 (99/111) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.184 ( -5.653 9.792 -0.397) 11.314 4.184 ( -5.653 9.792 0.397) 11.314 4.300 ( -0.822 1.423 -2.052) 2.629 4.300 ( -0.822 1.423 2.052) 2.629 5.208 ( 1.054 -1.825 -0.580) 2.186 5.208 ( 1.054 -1.825 0.580) 2.186 9.781 ( -4.820 8.348 -0.911) 9.682 9.781 ( -4.820 8.348 0.911) 9.682 10.311 ( -1.650 2.858 -0.837) 3.404 10.311 ( -1.650 2.858 0.837) 3.404 10.388 ( 1.107 -1.918 -2.286) 3.183 10.388 ( 1.107 -1.918 2.286) 3.183 10.955 ( 1.734 -3.003 -0.358) 3.486 10.955 ( 1.734 -3.003 0.358) 3.486 11.008 ( 1.290 -2.235 -0.491) 2.627 11.008 ( 1.290 -2.235 0.491) 2.627 12.047 ( 2.262 -3.917 -0.082) 4.524 12.047 ( 2.262 -3.917 0.082) 4.524 ======================= Grid point 804 (100/111) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 15.407 26.685 -1.946) 30.875 2.783 ( 15.407 26.685 1.946) 30.875 3.568 ( 13.449 23.295 -1.158) 26.923 3.568 ( 13.449 23.295 1.158) 26.923 4.451 ( 8.600 14.896 -0.764) 17.218 4.451 ( 8.600 14.896 0.764) 17.218 9.459 ( 4.790 8.296 -0.786) 9.611 9.459 ( 4.790 8.296 0.786) 9.611 10.178 ( 6.694 11.595 -1.402) 13.462 10.178 ( 6.694 11.595 1.402) 13.462 10.467 ( 0.138 0.240 -0.374) 0.465 10.467 ( 0.138 0.240 0.374) 0.465 10.599 ( 0.471 0.817 -0.496) 1.065 10.599 ( 0.471 0.817 0.496) 1.065 11.562 ( -10.022 -17.359 -0.734) 20.058 11.562 ( -10.022 -17.359 0.734) 20.058 12.197 ( -2.068 -3.582 -1.331) 4.345 12.197 ( -2.068 -3.582 1.331) 4.345 ======================= Grid point 806 (101/111) ======================= q-point: ( 0.22 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( 16.048 22.021 -2.122) 27.330 3.314 ( 16.048 22.021 2.122) 27.330 3.978 ( 6.765 20.998 -1.023) 22.084 3.978 ( 6.765 20.998 1.023) 22.084 4.716 ( 9.465 6.520 -0.849) 11.525 4.716 ( 9.465 6.520 0.849) 11.525 9.627 ( 3.767 9.425 -0.816) 10.183 9.627 ( 3.767 9.425 0.816) 10.183 10.389 ( 5.868 7.056 -1.861) 9.363 10.389 ( 5.868 7.056 1.861) 9.363 10.464 ( -2.008 2.188 -0.586) 3.027 10.464 ( -2.008 2.188 0.586) 3.027 10.640 ( 3.711 0.242 -0.608) 3.768 10.640 ( 3.711 0.242 0.608) 3.768 11.223 ( -9.366 -14.300 -0.462) 17.100 11.223 ( -9.366 -14.300 0.462) 17.100 12.122 ( -1.789 -4.228 -1.238) 4.755 12.122 ( -1.789 -4.228 1.238) 4.755 ======================= Grid point 808 (102/111) ======================= q-point: ( 0.28 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.779 ( 13.979 16.344 -2.100) 21.609 3.779 ( 13.979 16.344 2.100) 21.609 4.225 ( 0.223 15.766 -0.802) 15.788 4.225 ( 0.223 15.766 0.802) 15.788 4.931 ( 9.067 3.622 -0.697) 9.789 4.931 ( 9.067 3.622 0.697) 9.789 9.778 ( 1.700 10.485 -0.858) 10.656 9.778 ( 1.700 10.485 0.858) 10.656 10.438 ( -3.353 2.733 -0.726) 4.387 10.438 ( -3.353 2.733 0.726) 4.387 10.504 ( 1.412 0.360 -2.488) 2.883 10.504 ( 1.412 0.360 2.488) 2.883 10.727 ( 5.619 -0.129 -0.571) 5.650 10.727 ( 5.619 -0.129 0.571) 5.650 10.977 ( -4.121 -8.258 -0.293) 9.234 10.977 ( -4.121 -8.258 0.293) 9.234 12.051 ( -0.928 -4.785 -1.037) 4.983 12.051 ( -0.928 -4.785 1.037) 4.983 ======================= Grid point 810 (103/111) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.124 ( 9.290 10.263 -1.919) 13.976 4.124 ( 9.290 10.263 1.919) 13.976 4.329 ( -2.534 9.900 -0.505) 10.231 4.329 ( -2.534 9.900 0.505) 10.231 5.102 ( 5.534 3.976 -0.401) 6.827 5.102 ( 5.534 3.976 0.401) 6.827 9.896 ( -0.986 11.142 -0.846) 11.217 9.896 ( -0.986 11.142 0.846) 11.217 10.400 ( -3.462 0.860 -1.067) 3.724 10.400 ( -3.462 0.860 1.067) 3.724 10.452 ( -3.276 -2.888 -2.070) 4.833 10.452 ( -3.276 -2.888 2.070) 4.833 10.820 ( 5.285 -1.223 -0.428) 5.442 10.820 ( 5.285 -1.223 0.428) 5.442 10.921 ( 2.437 -2.798 -0.575) 3.755 10.921 ( 2.437 -2.798 0.575) 3.755 11.995 ( 0.360 -4.997 -0.705) 5.060 11.995 ( 0.360 -4.997 0.705) 5.060 ======================= Grid point 812 (104/111) ======================= q-point: ( 0.39 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.302 ( 1.986 4.538 -1.534) 5.186 4.302 ( 1.986 4.538 1.534) 5.186 4.364 ( -2.529 6.656 -0.370) 7.130 4.364 ( -2.529 6.656 0.370) 7.130 5.197 ( 0.745 3.524 -0.134) 3.604 5.197 ( 0.745 3.524 0.134) 3.604 9.965 ( -4.181 10.972 -0.735) 11.765 9.965 ( -4.181 10.972 0.735) 11.765 10.331 ( -1.024 -3.456 -1.741) 4.002 10.331 ( -1.024 -3.456 1.741) 4.002 10.406 ( -2.491 2.803 -0.915) 3.860 10.406 ( -2.491 2.803 0.915) 3.860 10.878 ( 3.398 -2.879 -0.177) 4.457 10.878 ( 3.398 -2.879 0.177) 4.457 10.945 ( 2.753 -2.965 -0.506) 4.077 10.945 ( 2.753 -2.965 0.506) 4.077 11.965 ( 1.822 -4.713 -0.252) 5.060 11.965 ( 1.822 -4.713 0.252) 5.060 ======================= Grid point 842 (105/111) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.738 ( 11.069 19.173 -2.028) 22.232 3.738 ( 11.069 19.173 2.028) 22.232 4.315 ( 6.324 10.953 -1.114) 12.697 4.315 ( 6.324 10.953 1.114) 12.697 4.859 ( 4.955 8.582 -0.658) 9.932 4.859 ( 4.955 8.582 0.658) 9.932 9.820 ( 5.345 9.258 -0.881) 10.726 9.820 ( 5.345 9.258 0.881) 10.726 10.485 ( 0.859 1.488 -2.313) 2.881 10.485 ( 0.859 1.488 2.313) 2.881 10.501 ( 0.651 1.127 -0.527) 1.404 10.501 ( 0.651 1.127 0.527) 1.404 10.663 ( 1.322 2.291 -0.469) 2.686 10.663 ( 1.322 2.291 0.469) 2.686 10.971 ( -5.508 -9.540 -0.175) 11.017 10.971 ( -5.508 -9.540 0.175) 11.017 12.034 ( -2.466 -4.271 -1.078) 5.048 12.034 ( -2.466 -4.271 1.078) 5.048 ======================= Grid point 844 (106/111) ======================= q-point: ( 0.28 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.081 ( 8.825 12.996 -1.768) 15.809 4.081 ( 8.825 12.996 1.768) 15.809 4.428 ( -0.554 3.936 -0.967) 4.091 4.428 ( -0.554 3.936 0.967) 4.091 5.066 ( 6.540 9.815 -0.466) 11.804 5.066 ( 6.540 9.815 0.466) 11.804 9.995 ( 2.830 10.356 -0.981) 10.781 9.995 ( 2.830 10.356 0.981) 10.781 10.439 ( -3.343 -4.270 -2.151) 5.834 10.439 ( -3.343 -4.270 2.151) 5.834 10.503 ( -1.955 1.654 -0.688) 2.652 10.503 ( -1.955 1.654 0.688) 2.652 10.727 ( 3.889 0.256 -0.297) 3.909 10.727 ( 3.889 0.256 0.297) 3.909 10.861 ( 0.106 -3.460 -0.514) 3.500 10.861 ( 0.106 -3.460 0.514) 3.500 11.954 ( -1.361 -4.586 -0.814) 4.853 11.954 ( -1.361 -4.586 0.814) 4.853 ======================= Grid point 846 (107/111) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.301 ( 4.227 6.806 -1.378) 8.129 4.301 ( 4.227 6.806 1.378) 8.129 4.431 ( -0.908 1.061 -0.676) 1.551 4.431 ( -0.908 1.061 0.676) 1.551 5.245 ( 2.026 9.199 -0.380) 9.428 5.245 ( 2.026 9.199 0.380) 9.428 10.122 ( -0.403 10.043 -0.953) 10.096 10.122 ( -0.403 10.043 0.953) 10.096 10.330 ( -3.412 -3.384 -1.355) 4.993 10.330 ( -3.412 -3.384 1.355) 4.993 10.483 ( -2.517 2.599 -0.592) 3.667 10.483 ( -2.517 2.599 0.592) 3.667 10.788 ( 3.595 -1.722 -0.311) 3.998 10.788 ( 3.595 -1.722 0.311) 3.998 10.859 ( 2.703 -3.659 -0.440) 4.571 10.859 ( 2.703 -3.659 0.440) 4.571 11.897 ( 0.287 -4.383 -0.448) 4.415 11.897 ( 0.287 -4.383 0.448) 4.415 ======================= Grid point 848 (108/111) ======================= q-point: ( 0.39 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.366 ( -0.934 1.617 -0.999) 2.118 4.366 ( -0.934 1.617 0.999) 2.118 4.434 ( -0.702 1.215 -0.667) 1.553 4.434 ( -0.702 1.215 0.667) 1.553 5.311 ( -3.841 6.653 -0.365) 7.690 5.311 ( -3.841 6.653 0.365) 7.690 10.175 ( -4.196 7.268 -0.386) 8.402 10.175 ( -4.196 7.268 0.386) 8.402 10.277 ( -0.352 0.610 -0.344) 0.784 10.277 ( -0.352 0.610 0.344) 0.784 10.473 ( -1.851 3.205 -0.546) 3.741 10.473 ( -1.851 3.205 0.546) 3.741 10.812 ( 1.936 -3.354 -0.322) 3.886 10.812 ( 1.936 -3.354 0.322) 3.886 10.865 ( 2.754 -4.771 -0.501) 5.532 10.865 ( 2.754 -4.771 0.501) 5.532 11.877 ( 2.090 -3.620 -0.093) 4.181 11.877 ( 2.090 -3.620 0.093) 4.181 ======================= Grid point 882 (109/111) ======================= q-point: ( 0.28 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.298 ( 4.526 7.840 -1.255) 9.139 4.298 ( 4.526 7.840 1.255) 9.139 4.440 ( -0.573 -0.993 -0.792) 1.393 4.440 ( -0.573 -0.993 0.792) 1.393 5.280 ( 5.556 9.624 -0.488) 11.123 5.280 ( 5.556 9.624 0.488) 11.123 10.172 ( 3.203 5.547 -1.467) 6.571 10.172 ( 3.203 5.547 1.467) 6.571 10.358 ( -0.885 -1.533 -1.115) 2.092 10.358 ( -0.885 -1.533 1.115) 2.092 10.524 ( 0.151 0.261 -0.279) 0.411 10.524 ( 0.151 0.261 0.279) 0.411 10.741 ( 0.599 1.038 -0.427) 1.273 10.741 ( 0.599 1.038 0.427) 1.273 10.807 ( -1.386 -2.401 -0.116) 2.775 10.807 ( -1.386 -2.401 0.116) 2.775 11.872 ( -1.896 -3.285 -0.522) 3.828 11.872 ( -1.896 -3.285 0.522) 3.828 ======================= Grid point 884 (110/111) ======================= q-point: ( 0.33 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.374 ( 0.279 -0.043 -0.535) 0.605 4.374 ( 0.279 -0.043 0.535) 0.605 4.449 ( 0.711 2.110 -0.631) 2.315 4.449 ( 0.711 2.110 0.631) 2.315 5.420 ( 0.322 6.779 -0.483) 6.804 5.420 ( 0.322 6.779 0.483) 6.804 10.195 ( -0.054 -1.658 -1.182) 2.037 10.195 ( -0.054 -1.658 1.182) 2.037 10.404 ( -1.805 9.348 -0.749) 9.550 10.404 ( -1.805 9.348 0.749) 9.550 10.523 ( -0.854 1.264 -0.193) 1.537 10.523 ( -0.854 1.264 0.193) 1.537 10.748 ( 1.101 -3.933 -0.241) 4.091 10.748 ( 1.101 -3.933 0.241) 4.091 10.772 ( 1.603 -3.057 -0.184) 3.457 10.772 ( 1.603 -3.057 0.184) 3.457 11.825 ( 0.093 -2.537 -0.202) 2.547 11.825 ( 0.093 -2.537 0.202) 2.547 ======================= Grid point 920 (111/111) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.97e-05 6.97e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.364 ( -0.000 -0.000 0.000) 0.000 4.364 ( -0.000 -0.000 0.000) 0.000 4.477 ( -0.000 -0.000 0.000) 0.000 4.477 ( -0.000 -0.000 0.000) 0.000 5.493 ( -0.000 -0.000 -0.495) 0.495 5.493 ( -0.000 -0.000 0.495) 0.495 10.172 ( -0.000 -0.000 0.000) 0.000 10.172 ( -0.000 -0.000 0.000) 0.000 10.535 ( -0.000 -0.000 0.000) 0.000 10.535 ( -0.000 -0.000 0.000) 0.000 10.566 ( -0.000 -0.000 -1.044) 1.044 10.566 ( -0.000 -0.000 1.044) 1.044 10.636 ( 0.000 0.000 0.000) 0.000 10.636 ( 0.000 0.000 -0.000) 0.000 10.754 ( -0.000 -0.000 -1.036) 1.036 10.754 ( 0.000 0.000 1.036) 1.036 11.799 ( -0.000 -0.000 0.000) 0.000 11.799 ( -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 3/23328 10.0 515.513 515.513 30.130 -0.000 0.000 -0.000 3/23328 20.0 647.443 647.443 15.629 -0.000 0.000 -0.000 3/23328 30.0 611.834 611.834 10.457 -0.000 0.000 -0.000 3/23328 40.0 574.624 574.624 7.921 -0.000 0.000 -0.000 3/23328 50.0 539.429 539.429 6.468 -0.000 0.000 -0.000 3/23328 60.0 501.818 501.818 5.514 -0.000 0.000 -0.000 3/23328 70.0 461.846 461.846 4.817 -0.000 0.000 -0.000 3/23328 80.0 421.824 421.824 4.273 -0.000 0.000 -0.000 3/23328 90.0 384.156 384.156 3.834 -0.000 0.000 -0.000 3/23328 100.0 350.271 350.271 3.472 -0.000 0.000 -0.000 3/23328 110.0 320.592 320.592 3.172 -0.000 0.000 -0.000 3/23328 120.0 294.918 294.918 2.919 -0.000 0.000 -0.000 3/23328 130.0 272.784 272.784 2.705 -0.000 0.000 -0.000 3/23328 140.0 253.664 253.664 2.521 0.000 0.000 -0.000 3/23328 150.0 237.065 237.065 2.362 0.000 0.000 -0.000 3/23328 160.0 222.565 222.565 2.223 0.000 0.000 -0.000 3/23328 170.0 209.813 209.813 2.100 0.000 0.000 -0.000 3/23328 180.0 198.522 198.522 1.991 0.000 0.000 -0.000 3/23328 190.0 188.458 188.458 1.894 0.000 0.000 -0.000 3/23328 200.0 179.433 179.433 1.806 0.000 0.000 -0.000 3/23328 210.0 171.292 171.292 1.727 0.000 0.000 -0.000 3/23328 220.0 163.911 163.911 1.655 0.000 0.000 -0.000 3/23328 230.0 157.185 157.185 1.589 0.000 0.000 -0.000 3/23328 240.0 151.029 151.029 1.529 0.000 0.000 -0.000 3/23328 250.0 145.371 145.371 1.473 0.000 0.000 -0.000 3/23328 260.0 140.150 140.150 1.422 0.000 0.000 -0.000 3/23328 270.0 135.318 135.318 1.374 0.000 0.000 -0.000 3/23328 280.0 130.829 130.829 1.330 0.000 0.000 -0.000 3/23328 290.0 126.648 126.648 1.288 0.000 0.000 -0.000 3/23328 300.0 122.742 122.742 1.249 0.000 0.000 -0.000 3/23328 310.0 119.085 119.085 1.213 0.000 0.000 -0.000 3/23328 320.0 115.651 115.651 1.179 0.000 0.000 -0.000 3/23328 330.0 112.422 112.422 1.147 0.000 0.000 -0.000 3/23328 340.0 109.378 109.378 1.116 0.000 0.000 -0.000 3/23328 350.0 106.502 106.502 1.087 0.000 0.000 -0.000 3/23328 360.0 103.782 103.782 1.060 0.000 0.000 -0.000 3/23328 370.0 101.204 101.204 1.034 0.000 0.000 -0.000 3/23328 380.0 98.757 98.757 1.010 0.000 0.000 -0.000 3/23328 390.0 96.431 96.431 0.987 0.000 0.000 -0.000 3/23328 400.0 94.217 94.217 0.964 0.000 0.000 -0.000 3/23328 410.0 92.106 92.106 0.943 0.000 0.000 -0.000 3/23328 420.0 90.092 90.092 0.923 0.000 0.000 -0.000 3/23328 430.0 88.168 88.168 0.904 0.000 0.000 -0.000 3/23328 440.0 86.327 86.327 0.885 0.000 0.000 -0.000 3/23328 450.0 84.564 84.564 0.867 0.000 0.000 -0.000 3/23328 460.0 82.874 82.874 0.850 0.000 0.000 -0.000 3/23328 470.0 81.253 81.253 0.834 0.000 0.000 -0.000 3/23328 480.0 79.696 79.696 0.818 0.000 0.000 -0.000 3/23328 490.0 78.200 78.200 0.803 0.000 0.000 -0.000 3/23328 500.0 76.761 76.761 0.789 0.000 0.000 -0.000 3/23328 510.0 75.375 75.375 0.775 0.000 0.000 -0.000 3/23328 520.0 74.039 74.039 0.761 0.000 0.000 -0.000 3/23328 530.0 72.752 72.752 0.748 0.000 0.000 -0.000 3/23328 540.0 71.510 71.510 0.736 0.000 0.000 -0.000 3/23328 550.0 70.311 70.311 0.724 0.000 0.000 -0.000 3/23328 560.0 69.152 69.152 0.712 0.000 0.000 -0.000 3/23328 570.0 68.032 68.032 0.701 0.000 0.000 -0.000 3/23328 580.0 66.948 66.948 0.690 0.000 0.000 -0.000 3/23328 590.0 65.899 65.899 0.679 0.000 0.000 -0.000 3/23328 600.0 64.884 64.884 0.669 0.000 0.000 -0.000 3/23328 610.0 63.900 63.900 0.659 0.000 0.000 -0.000 3/23328 620.0 62.946 62.946 0.649 0.000 0.000 -0.000 3/23328 630.0 62.020 62.020 0.640 0.000 0.000 -0.000 3/23328 640.0 61.122 61.122 0.631 0.000 0.000 -0.000 3/23328 650.0 60.250 60.250 0.622 0.000 0.000 -0.000 3/23328 660.0 59.404 59.404 0.614 0.000 0.000 -0.000 3/23328 670.0 58.581 58.581 0.605 0.000 0.000 -0.000 3/23328 680.0 57.781 57.781 0.597 0.000 0.000 -0.000 3/23328 690.0 57.003 57.003 0.589 0.000 0.000 -0.000 3/23328 700.0 56.246 56.246 0.582 0.000 0.000 -0.000 3/23328 710.0 55.509 55.509 0.574 0.000 0.000 -0.000 3/23328 720.0 54.791 54.791 0.567 0.000 0.000 -0.000 3/23328 730.0 54.093 54.093 0.560 0.000 0.000 -0.000 3/23328 740.0 53.412 53.412 0.553 0.000 0.000 -0.000 3/23328 750.0 52.748 52.748 0.546 0.000 0.000 -0.000 3/23328 760.0 52.101 52.101 0.540 0.000 0.000 -0.000 3/23328 770.0 51.470 51.470 0.533 0.000 0.000 -0.000 3/23328 780.0 50.854 50.854 0.527 0.000 0.000 -0.000 3/23328 790.0 50.253 50.253 0.521 0.000 0.000 -0.000 3/23328 800.0 49.666 49.666 0.515 0.000 0.000 -0.000 3/23328 810.0 49.093 49.093 0.509 0.000 0.000 -0.000 3/23328 820.0 48.533 48.533 0.504 0.000 0.000 -0.000 3/23328 830.0 47.986 47.986 0.498 0.000 0.000 -0.000 3/23328 840.0 47.451 47.451 0.493 0.000 0.000 -0.000 3/23328 850.0 46.928 46.928 0.487 0.000 0.000 -0.000 3/23328 860.0 46.417 46.417 0.482 0.000 0.000 -0.000 3/23328 870.0 45.917 45.917 0.477 0.000 0.000 -0.000 3/23328 880.0 45.428 45.428 0.472 0.000 0.000 -0.000 3/23328 890.0 44.949 44.949 0.467 0.000 0.000 -0.000 3/23328 900.0 44.480 44.480 0.462 0.000 0.000 -0.000 3/23328 910.0 44.021 44.021 0.458 0.000 0.000 -0.000 3/23328 920.0 43.572 43.572 0.453 0.000 0.000 -0.000 3/23328 930.0 43.132 43.132 0.449 0.000 0.000 -0.000 3/23328 940.0 42.700 42.700 0.444 0.000 0.000 -0.000 3/23328 950.0 42.278 42.278 0.440 0.000 0.000 -0.000 3/23328 960.0 41.863 41.863 0.436 0.000 0.000 -0.000 3/23328 970.0 41.457 41.457 0.432 0.000 0.000 -0.000 3/23328 980.0 41.059 41.059 0.428 0.000 0.000 -0.000 3/23328 990.0 40.668 40.668 0.424 0.000 0.000 -0.000 3/23328 1000.0 40.285 40.285 0.420 0.000 0.000 -0.000 3/23328 Thermal conductivity related properties were written into "kappa-m18184.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:31:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|