----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:43:04]------------------------- Compiled with OpenMP support (max 32 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6m2 (187) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.761616678190319 0.000000000000000 0.000000000000000 b -1.880808339095160 3.257655602612050 0.000000000000000 c 0.000000000000000 0.000000000000000 3.822585400000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 *2 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 *3 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.761616678190319 0.000000000000000 0.000000000000000 b -1.880808339095160 3.257655602612050 0.000000000000000 c 0.000000000000000 0.000000000000000 3.822585400000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 *2 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 2 *3 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.046466712761276 0.000000000000000 0.000000000000000 b -7.523233356380640 13.030622410448199 0.000000000000000 c 0.000000000000000 0.000000000000000 11.467756200000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.16666666666667 1.008 > 1 2 H 0.25000000000000 0.00000000000000 0.16666666666667 1.008 > 1 3 H 0.50000000000000 0.00000000000000 0.16666666666667 1.008 > 1 4 H 0.75000000000000 0.00000000000000 0.16666666666667 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.16666666666667 1.008 > 1 6 H 0.25000000000000 0.25000000000000 0.16666666666667 1.008 > 1 7 H 0.50000000000000 0.25000000000000 0.16666666666667 1.008 > 1 8 H 0.75000000000000 0.25000000000000 0.16666666666667 1.008 > 1 9 H 0.00000000000000 0.50000000000000 0.16666666666667 1.008 > 1 10 H 0.25000000000000 0.50000000000000 0.16666666666667 1.008 > 1 11 H 0.50000000000000 0.50000000000000 0.16666666666667 1.008 > 1 12 H 0.75000000000000 0.50000000000000 0.16666666666667 1.008 > 1 13 H 0.00000000000000 0.75000000000000 0.16666666666667 1.008 > 1 14 H 0.25000000000000 0.75000000000000 0.16666666666667 1.008 > 1 15 H 0.50000000000000 0.75000000000000 0.16666666666667 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.16666666666667 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 18 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 19 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 20 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 22 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 1 23 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 24 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 1 25 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 26 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 27 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 28 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 29 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 30 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 1 31 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 H 0.00000000000000 0.00000000000000 0.83333333333333 1.008 > 1 34 H 0.25000000000000 0.00000000000000 0.83333333333333 1.008 > 1 35 H 0.50000000000000 0.00000000000000 0.83333333333333 1.008 > 1 36 H 0.75000000000000 0.00000000000000 0.83333333333333 1.008 > 1 37 H 0.00000000000000 0.25000000000000 0.83333333333333 1.008 > 1 38 H 0.25000000000000 0.25000000000000 0.83333333333333 1.008 > 1 39 H 0.50000000000000 0.25000000000000 0.83333333333333 1.008 > 1 40 H 0.75000000000000 0.25000000000000 0.83333333333333 1.008 > 1 41 H 0.00000000000000 0.50000000000000 0.83333333333333 1.008 > 1 42 H 0.25000000000000 0.50000000000000 0.83333333333333 1.008 > 1 43 H 0.50000000000000 0.50000000000000 0.83333333333333 1.008 > 1 44 H 0.75000000000000 0.50000000000000 0.83333333333333 1.008 > 1 45 H 0.00000000000000 0.75000000000000 0.83333333333333 1.008 > 1 46 H 0.25000000000000 0.75000000000000 0.83333333333333 1.008 > 1 47 H 0.50000000000000 0.75000000000000 0.83333333333333 1.008 > 1 48 H 0.75000000000000 0.75000000000000 0.83333333333333 1.008 > 1 *49 Se 0.08333333333333 0.16666666666667 0.00000000000000 78.960 > 2 50 Se 0.33333333333333 0.16666666666667 0.00000000000000 78.960 > 2 51 Se 0.58333333333333 0.16666666666667 0.00000000000000 78.960 > 2 52 Se 0.83333333333333 0.16666666666667 0.00000000000000 78.960 > 2 53 Se 0.08333333333333 0.41666666666667 0.00000000000000 78.960 > 2 54 Se 0.33333333333333 0.41666666666667 0.00000000000000 78.960 > 2 55 Se 0.58333333333333 0.41666666666667 0.00000000000000 78.960 > 2 56 Se 0.83333333333333 0.41666666666667 0.00000000000000 78.960 > 2 57 Se 0.08333333333333 0.66666666666667 0.00000000000000 78.960 > 2 58 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 2 59 Se 0.58333333333333 0.66666666666667 0.00000000000000 78.960 > 2 60 Se 0.83333333333333 0.66666666666667 0.00000000000000 78.960 > 2 61 Se 0.08333333333333 0.91666666666667 0.00000000000000 78.960 > 2 62 Se 0.33333333333333 0.91666666666667 0.00000000000000 78.960 > 2 63 Se 0.58333333333333 0.91666666666667 0.00000000000000 78.960 > 2 64 Se 0.83333333333333 0.91666666666667 0.00000000000000 78.960 > 2 65 Se 0.08333333333333 0.16666666666667 0.33333333333333 78.960 > 2 66 Se 0.33333333333333 0.16666666666667 0.33333333333333 78.960 > 2 67 Se 0.58333333333333 0.16666666666667 0.33333333333333 78.960 > 2 68 Se 0.83333333333333 0.16666666666667 0.33333333333333 78.960 > 2 69 Se 0.08333333333333 0.41666666666667 0.33333333333333 78.960 > 2 70 Se 0.33333333333333 0.41666666666667 0.33333333333333 78.960 > 2 71 Se 0.58333333333333 0.41666666666667 0.33333333333333 78.960 > 2 72 Se 0.83333333333333 0.41666666666667 0.33333333333333 78.960 > 2 73 Se 0.08333333333333 0.66666666666667 0.33333333333333 78.960 > 2 74 Se 0.33333333333333 0.66666666666667 0.33333333333333 78.960 > 2 75 Se 0.58333333333333 0.66666666666667 0.33333333333333 78.960 > 2 76 Se 0.83333333333333 0.66666666666667 0.33333333333333 78.960 > 2 77 Se 0.08333333333333 0.91666666666667 0.33333333333333 78.960 > 2 78 Se 0.33333333333333 0.91666666666667 0.33333333333333 78.960 > 2 79 Se 0.58333333333333 0.91666666666667 0.33333333333333 78.960 > 2 80 Se 0.83333333333333 0.91666666666667 0.33333333333333 78.960 > 2 81 Se 0.08333333333333 0.16666666666667 0.66666666666667 78.960 > 2 82 Se 0.33333333333333 0.16666666666667 0.66666666666667 78.960 > 2 83 Se 0.58333333333333 0.16666666666667 0.66666666666667 78.960 > 2 84 Se 0.83333333333333 0.16666666666667 0.66666666666667 78.960 > 2 85 Se 0.08333333333333 0.41666666666667 0.66666666666667 78.960 > 2 86 Se 0.33333333333333 0.41666666666667 0.66666666666667 78.960 > 2 87 Se 0.58333333333333 0.41666666666667 0.66666666666667 78.960 > 2 88 Se 0.83333333333333 0.41666666666667 0.66666666666667 78.960 > 2 89 Se 0.08333333333333 0.66666666666667 0.66666666666667 78.960 > 2 90 Se 0.33333333333333 0.66666666666667 0.66666666666667 78.960 > 2 91 Se 0.58333333333333 0.66666666666667 0.66666666666667 78.960 > 2 92 Se 0.83333333333333 0.66666666666667 0.66666666666667 78.960 > 2 93 Se 0.08333333333333 0.91666666666667 0.66666666666667 78.960 > 2 94 Se 0.33333333333333 0.91666666666667 0.66666666666667 78.960 > 2 95 Se 0.58333333333333 0.91666666666667 0.66666666666667 78.960 > 2 96 Se 0.83333333333333 0.91666666666667 0.66666666666667 78.960 > 2 *97 Ho 0.16666666666667 0.08333333333333 0.16666666666667 164.930 > 3 98 Ho 0.41666666666667 0.08333333333333 0.16666666666667 164.930 > 3 99 Ho 0.66666666666667 0.08333333333333 0.16666666666667 164.930 > 3 100 Ho 0.91666666666667 0.08333333333333 0.16666666666667 164.930 > 3 101 Ho 0.16666666666667 0.33333333333333 0.16666666666667 164.930 > 3 102 Ho 0.41666666666667 0.33333333333333 0.16666666666667 164.930 > 3 103 Ho 0.66666666666667 0.33333333333333 0.16666666666667 164.930 > 3 104 Ho 0.91666666666667 0.33333333333333 0.16666666666667 164.930 > 3 105 Ho 0.16666666666667 0.58333333333333 0.16666666666667 164.930 > 3 106 Ho 0.41666666666667 0.58333333333333 0.16666666666667 164.930 > 3 107 Ho 0.66666666666667 0.58333333333333 0.16666666666667 164.930 > 3 108 Ho 0.91666666666667 0.58333333333333 0.16666666666667 164.930 > 3 109 Ho 0.16666666666667 0.83333333333333 0.16666666666667 164.930 > 3 110 Ho 0.41666666666667 0.83333333333333 0.16666666666667 164.930 > 3 111 Ho 0.66666666666667 0.83333333333333 0.16666666666667 164.930 > 3 112 Ho 0.91666666666667 0.83333333333333 0.16666666666667 164.930 > 3 113 Ho 0.16666666666667 0.08333333333333 0.50000000000000 164.930 > 3 114 Ho 0.41666666666667 0.08333333333333 0.50000000000000 164.930 > 3 115 Ho 0.66666666666667 0.08333333333333 0.50000000000000 164.930 > 3 116 Ho 0.91666666666667 0.08333333333333 0.50000000000000 164.930 > 3 117 Ho 0.16666666666667 0.33333333333333 0.50000000000000 164.930 > 3 118 Ho 0.41666666666667 0.33333333333333 0.50000000000000 164.930 > 3 119 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 3 120 Ho 0.91666666666667 0.33333333333333 0.50000000000000 164.930 > 3 121 Ho 0.16666666666667 0.58333333333333 0.50000000000000 164.930 > 3 122 Ho 0.41666666666667 0.58333333333333 0.50000000000000 164.930 > 3 123 Ho 0.66666666666667 0.58333333333333 0.50000000000000 164.930 > 3 124 Ho 0.91666666666667 0.58333333333333 0.50000000000000 164.930 > 3 125 Ho 0.16666666666667 0.83333333333333 0.50000000000000 164.930 > 3 126 Ho 0.41666666666667 0.83333333333333 0.50000000000000 164.930 > 3 127 Ho 0.66666666666667 0.83333333333333 0.50000000000000 164.930 > 3 128 Ho 0.91666666666667 0.83333333333333 0.50000000000000 164.930 > 3 129 Ho 0.16666666666667 0.08333333333333 0.83333333333333 164.930 > 3 130 Ho 0.41666666666667 0.08333333333333 0.83333333333333 164.930 > 3 131 Ho 0.66666666666667 0.08333333333333 0.83333333333333 164.930 > 3 132 Ho 0.91666666666667 0.08333333333333 0.83333333333333 164.930 > 3 133 Ho 0.16666666666667 0.33333333333333 0.83333333333333 164.930 > 3 134 Ho 0.41666666666667 0.33333333333333 0.83333333333333 164.930 > 3 135 Ho 0.66666666666667 0.33333333333333 0.83333333333333 164.930 > 3 136 Ho 0.91666666666667 0.33333333333333 0.83333333333333 164.930 > 3 137 Ho 0.16666666666667 0.58333333333333 0.83333333333333 164.930 > 3 138 Ho 0.41666666666667 0.58333333333333 0.83333333333333 164.930 > 3 139 Ho 0.66666666666667 0.58333333333333 0.83333333333333 164.930 > 3 140 Ho 0.91666666666667 0.58333333333333 0.83333333333333 164.930 > 3 141 Ho 0.16666666666667 0.83333333333333 0.83333333333333 164.930 > 3 142 Ho 0.41666666666667 0.83333333333333 0.83333333333333 164.930 > 3 143 Ho 0.66666666666667 0.83333333333333 0.83333333333333 164.930 > 3 144 Ho 0.91666666666667 0.83333333333333 0.83333333333333 164.930 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9024827 0.0000000 0.0000000 0.0000000 9.9024827 0.0000000 0.0000000 0.0000000 9.2500345 -------------------------- Born effective charges -------------------------- 1 H -1.4290941 -0.0000000 0.0000000 0.0000000 -1.4290941 0.0000000 0.0000000 0.0000000 -0.5980214 2 Se -1.7731194 -0.0000000 0.0000000 -0.0000000 -1.7731194 0.0000000 0.0000000 0.0000000 -2.5612967 3 Ho 3.2022136 0.0000000 0.0000000 0.0000000 3.2022136 0.0000000 0.0000000 0.0000000 3.1593181 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 2574/2574 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 213 Number of blocks in projector: 162 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: 114 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (213, 207), data: False |-- (45, 45), data: True |-- (54, 51), data: True |-- (114, 111), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.016 Solver_block: 80 / 80 - Time: 0.136 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.152 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 2574/2574 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 213 Number of blocks in projector: 162 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: 114 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (213, 207), data: False |-- (45, 45), data: True |-- (54, 51), data: True |-- (114, 111), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:43:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:43:10]------------------------- Compiled with OpenMP support (max 32 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6m2 (187) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.761616678190319 0.000000000000000 0.000000000000000 b -1.880808339095160 3.257655602612050 0.000000000000000 c 0.000000000000000 0.000000000000000 3.822585400000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 2 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 3 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.046466712761276 0.000000000000000 0.000000000000000 b -7.523233356380640 13.030622410448199 0.000000000000000 c 0.000000000000000 0.000000000000000 11.467756200000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.16666666666667 1.008 > 1 2 H 0.25000000000000 0.00000000000000 0.16666666666667 1.008 > 1 3 H 0.50000000000000 0.00000000000000 0.16666666666667 1.008 > 1 4 H 0.75000000000000 0.00000000000000 0.16666666666667 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.16666666666667 1.008 > 1 6 H 0.25000000000000 0.25000000000000 0.16666666666667 1.008 > 1 7 H 0.50000000000000 0.25000000000000 0.16666666666667 1.008 > 1 8 H 0.75000000000000 0.25000000000000 0.16666666666667 1.008 > 1 9 H 0.00000000000000 0.50000000000000 0.16666666666667 1.008 > 1 10 H 0.25000000000000 0.50000000000000 0.16666666666667 1.008 > 1 11 H 0.50000000000000 0.50000000000000 0.16666666666667 1.008 > 1 12 H 0.75000000000000 0.50000000000000 0.16666666666667 1.008 > 1 13 H 0.00000000000000 0.75000000000000 0.16666666666667 1.008 > 1 14 H 0.25000000000000 0.75000000000000 0.16666666666667 1.008 > 1 15 H 0.50000000000000 0.75000000000000 0.16666666666667 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.16666666666667 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 18 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 19 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 20 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 22 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 1 23 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 24 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 1 25 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 26 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 27 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 28 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 29 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 30 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 1 31 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 H 0.00000000000000 0.00000000000000 0.83333333333333 1.008 > 1 34 H 0.25000000000000 0.00000000000000 0.83333333333333 1.008 > 1 35 H 0.50000000000000 0.00000000000000 0.83333333333333 1.008 > 1 36 H 0.75000000000000 0.00000000000000 0.83333333333333 1.008 > 1 37 H 0.00000000000000 0.25000000000000 0.83333333333333 1.008 > 1 38 H 0.25000000000000 0.25000000000000 0.83333333333333 1.008 > 1 39 H 0.50000000000000 0.25000000000000 0.83333333333333 1.008 > 1 40 H 0.75000000000000 0.25000000000000 0.83333333333333 1.008 > 1 41 H 0.00000000000000 0.50000000000000 0.83333333333333 1.008 > 1 42 H 0.25000000000000 0.50000000000000 0.83333333333333 1.008 > 1 43 H 0.50000000000000 0.50000000000000 0.83333333333333 1.008 > 1 44 H 0.75000000000000 0.50000000000000 0.83333333333333 1.008 > 1 45 H 0.00000000000000 0.75000000000000 0.83333333333333 1.008 > 1 46 H 0.25000000000000 0.75000000000000 0.83333333333333 1.008 > 1 47 H 0.50000000000000 0.75000000000000 0.83333333333333 1.008 > 1 48 H 0.75000000000000 0.75000000000000 0.83333333333333 1.008 > 1 49 Se 0.08333333333333 0.16666666666667 0.00000000000000 78.960 > 49 50 Se 0.33333333333333 0.16666666666667 0.00000000000000 78.960 > 49 51 Se 0.58333333333333 0.16666666666667 0.00000000000000 78.960 > 49 52 Se 0.83333333333333 0.16666666666667 0.00000000000000 78.960 > 49 53 Se 0.08333333333333 0.41666666666667 0.00000000000000 78.960 > 49 54 Se 0.33333333333333 0.41666666666667 0.00000000000000 78.960 > 49 55 Se 0.58333333333333 0.41666666666667 0.00000000000000 78.960 > 49 56 Se 0.83333333333333 0.41666666666667 0.00000000000000 78.960 > 49 57 Se 0.08333333333333 0.66666666666667 0.00000000000000 78.960 > 49 58 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 49 59 Se 0.58333333333333 0.66666666666667 0.00000000000000 78.960 > 49 60 Se 0.83333333333333 0.66666666666667 0.00000000000000 78.960 > 49 61 Se 0.08333333333333 0.91666666666667 0.00000000000000 78.960 > 49 62 Se 0.33333333333333 0.91666666666667 0.00000000000000 78.960 > 49 63 Se 0.58333333333333 0.91666666666667 0.00000000000000 78.960 > 49 64 Se 0.83333333333333 0.91666666666667 0.00000000000000 78.960 > 49 65 Se 0.08333333333333 0.16666666666667 0.33333333333333 78.960 > 49 66 Se 0.33333333333333 0.16666666666667 0.33333333333333 78.960 > 49 67 Se 0.58333333333333 0.16666666666667 0.33333333333333 78.960 > 49 68 Se 0.83333333333333 0.16666666666667 0.33333333333333 78.960 > 49 69 Se 0.08333333333333 0.41666666666667 0.33333333333333 78.960 > 49 70 Se 0.33333333333333 0.41666666666667 0.33333333333333 78.960 > 49 71 Se 0.58333333333333 0.41666666666667 0.33333333333333 78.960 > 49 72 Se 0.83333333333333 0.41666666666667 0.33333333333333 78.960 > 49 73 Se 0.08333333333333 0.66666666666667 0.33333333333333 78.960 > 49 74 Se 0.33333333333333 0.66666666666667 0.33333333333333 78.960 > 49 75 Se 0.58333333333333 0.66666666666667 0.33333333333333 78.960 > 49 76 Se 0.83333333333333 0.66666666666667 0.33333333333333 78.960 > 49 77 Se 0.08333333333333 0.91666666666667 0.33333333333333 78.960 > 49 78 Se 0.33333333333333 0.91666666666667 0.33333333333333 78.960 > 49 79 Se 0.58333333333333 0.91666666666667 0.33333333333333 78.960 > 49 80 Se 0.83333333333333 0.91666666666667 0.33333333333333 78.960 > 49 81 Se 0.08333333333333 0.16666666666667 0.66666666666667 78.960 > 49 82 Se 0.33333333333333 0.16666666666667 0.66666666666667 78.960 > 49 83 Se 0.58333333333333 0.16666666666667 0.66666666666667 78.960 > 49 84 Se 0.83333333333333 0.16666666666667 0.66666666666667 78.960 > 49 85 Se 0.08333333333333 0.41666666666667 0.66666666666667 78.960 > 49 86 Se 0.33333333333333 0.41666666666667 0.66666666666667 78.960 > 49 87 Se 0.58333333333333 0.41666666666667 0.66666666666667 78.960 > 49 88 Se 0.83333333333333 0.41666666666667 0.66666666666667 78.960 > 49 89 Se 0.08333333333333 0.66666666666667 0.66666666666667 78.960 > 49 90 Se 0.33333333333333 0.66666666666667 0.66666666666667 78.960 > 49 91 Se 0.58333333333333 0.66666666666667 0.66666666666667 78.960 > 49 92 Se 0.83333333333333 0.66666666666667 0.66666666666667 78.960 > 49 93 Se 0.08333333333333 0.91666666666667 0.66666666666667 78.960 > 49 94 Se 0.33333333333333 0.91666666666667 0.66666666666667 78.960 > 49 95 Se 0.58333333333333 0.91666666666667 0.66666666666667 78.960 > 49 96 Se 0.83333333333333 0.91666666666667 0.66666666666667 78.960 > 49 97 Ho 0.16666666666667 0.08333333333333 0.16666666666667 164.930 > 97 98 Ho 0.41666666666667 0.08333333333333 0.16666666666667 164.930 > 97 99 Ho 0.66666666666667 0.08333333333333 0.16666666666667 164.930 > 97 100 Ho 0.91666666666667 0.08333333333333 0.16666666666667 164.930 > 97 101 Ho 0.16666666666667 0.33333333333333 0.16666666666667 164.930 > 97 102 Ho 0.41666666666667 0.33333333333333 0.16666666666667 164.930 > 97 103 Ho 0.66666666666667 0.33333333333333 0.16666666666667 164.930 > 97 104 Ho 0.91666666666667 0.33333333333333 0.16666666666667 164.930 > 97 105 Ho 0.16666666666667 0.58333333333333 0.16666666666667 164.930 > 97 106 Ho 0.41666666666667 0.58333333333333 0.16666666666667 164.930 > 97 107 Ho 0.66666666666667 0.58333333333333 0.16666666666667 164.930 > 97 108 Ho 0.91666666666667 0.58333333333333 0.16666666666667 164.930 > 97 109 Ho 0.16666666666667 0.83333333333333 0.16666666666667 164.930 > 97 110 Ho 0.41666666666667 0.83333333333333 0.16666666666667 164.930 > 97 111 Ho 0.66666666666667 0.83333333333333 0.16666666666667 164.930 > 97 112 Ho 0.91666666666667 0.83333333333333 0.16666666666667 164.930 > 97 113 Ho 0.16666666666667 0.08333333333333 0.50000000000000 164.930 > 97 114 Ho 0.41666666666667 0.08333333333333 0.50000000000000 164.930 > 97 115 Ho 0.66666666666667 0.08333333333333 0.50000000000000 164.930 > 97 116 Ho 0.91666666666667 0.08333333333333 0.50000000000000 164.930 > 97 117 Ho 0.16666666666667 0.33333333333333 0.50000000000000 164.930 > 97 118 Ho 0.41666666666667 0.33333333333333 0.50000000000000 164.930 > 97 119 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 97 120 Ho 0.91666666666667 0.33333333333333 0.50000000000000 164.930 > 97 121 Ho 0.16666666666667 0.58333333333333 0.50000000000000 164.930 > 97 122 Ho 0.41666666666667 0.58333333333333 0.50000000000000 164.930 > 97 123 Ho 0.66666666666667 0.58333333333333 0.50000000000000 164.930 > 97 124 Ho 0.91666666666667 0.58333333333333 0.50000000000000 164.930 > 97 125 Ho 0.16666666666667 0.83333333333333 0.50000000000000 164.930 > 97 126 Ho 0.41666666666667 0.83333333333333 0.50000000000000 164.930 > 97 127 Ho 0.66666666666667 0.83333333333333 0.50000000000000 164.930 > 97 128 Ho 0.91666666666667 0.83333333333333 0.50000000000000 164.930 > 97 129 Ho 0.16666666666667 0.08333333333333 0.83333333333333 164.930 > 97 130 Ho 0.41666666666667 0.08333333333333 0.83333333333333 164.930 > 97 131 Ho 0.66666666666667 0.08333333333333 0.83333333333333 164.930 > 97 132 Ho 0.91666666666667 0.08333333333333 0.83333333333333 164.930 > 97 133 Ho 0.16666666666667 0.33333333333333 0.83333333333333 164.930 > 97 134 Ho 0.41666666666667 0.33333333333333 0.83333333333333 164.930 > 97 135 Ho 0.66666666666667 0.33333333333333 0.83333333333333 164.930 > 97 136 Ho 0.91666666666667 0.33333333333333 0.83333333333333 164.930 > 97 137 Ho 0.16666666666667 0.58333333333333 0.83333333333333 164.930 > 97 138 Ho 0.41666666666667 0.58333333333333 0.83333333333333 164.930 > 97 139 Ho 0.66666666666667 0.58333333333333 0.83333333333333 164.930 > 97 140 Ho 0.91666666666667 0.58333333333333 0.83333333333333 164.930 > 97 141 Ho 0.16666666666667 0.83333333333333 0.83333333333333 164.930 > 97 142 Ho 0.41666666666667 0.83333333333333 0.83333333333333 164.930 > 97 143 Ho 0.66666666666667 0.83333333333333 0.83333333333333 164.930 > 97 144 Ho 0.91666666666667 0.83333333333333 0.83333333333333 164.930 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9024827 0.0000000 0.0000000 0.0000000 9.9024827 0.0000000 0.0000000 0.0000000 9.2500345 -------------------------- Born effective charges -------------------------- 1 H -1.4290941 -0.0000000 0.0000000 0.0000000 -1.4290941 0.0000000 0.0000000 0.0000000 -0.5980214 2 Se -1.7731194 -0.0000000 0.0000000 -0.0000000 -1.7731194 0.0000000 0.0000000 0.0000000 -2.5612967 3 Ho 3.2022136 0.0000000 0.0000000 0.0000000 3.2022136 0.0000000 0.0000000 0.0000000 3.1593181 ---------------------------------------------------------------------------- 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[ 49, 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[ 97, 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 (xyx) -0.00000002 (xyx) -0.00000002 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:43:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:43:17]------------------------- Compiled with OpenMP support (max 32 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6m2 (187) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.761616678190319 0.000000000000000 0.000000000000000 b -1.880808339095160 3.257655602612050 0.000000000000000 c 0.000000000000000 0.000000000000000 3.822585400000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 2 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 3 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.046466712761276 0.000000000000000 0.000000000000000 b -7.523233356380640 13.030622410448199 0.000000000000000 c 0.000000000000000 0.000000000000000 11.467756200000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.16666666666667 1.008 > 1 2 H 0.25000000000000 0.00000000000000 0.16666666666667 1.008 > 1 3 H 0.50000000000000 0.00000000000000 0.16666666666667 1.008 > 1 4 H 0.75000000000000 0.00000000000000 0.16666666666667 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.16666666666667 1.008 > 1 6 H 0.25000000000000 0.25000000000000 0.16666666666667 1.008 > 1 7 H 0.50000000000000 0.25000000000000 0.16666666666667 1.008 > 1 8 H 0.75000000000000 0.25000000000000 0.16666666666667 1.008 > 1 9 H 0.00000000000000 0.50000000000000 0.16666666666667 1.008 > 1 10 H 0.25000000000000 0.50000000000000 0.16666666666667 1.008 > 1 11 H 0.50000000000000 0.50000000000000 0.16666666666667 1.008 > 1 12 H 0.75000000000000 0.50000000000000 0.16666666666667 1.008 > 1 13 H 0.00000000000000 0.75000000000000 0.16666666666667 1.008 > 1 14 H 0.25000000000000 0.75000000000000 0.16666666666667 1.008 > 1 15 H 0.50000000000000 0.75000000000000 0.16666666666667 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.16666666666667 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 18 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 19 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 20 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 22 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 1 23 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 24 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 1 25 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 26 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 27 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 28 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 29 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 30 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 1 31 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 H 0.00000000000000 0.00000000000000 0.83333333333333 1.008 > 1 34 H 0.25000000000000 0.00000000000000 0.83333333333333 1.008 > 1 35 H 0.50000000000000 0.00000000000000 0.83333333333333 1.008 > 1 36 H 0.75000000000000 0.00000000000000 0.83333333333333 1.008 > 1 37 H 0.00000000000000 0.25000000000000 0.83333333333333 1.008 > 1 38 H 0.25000000000000 0.25000000000000 0.83333333333333 1.008 > 1 39 H 0.50000000000000 0.25000000000000 0.83333333333333 1.008 > 1 40 H 0.75000000000000 0.25000000000000 0.83333333333333 1.008 > 1 41 H 0.00000000000000 0.50000000000000 0.83333333333333 1.008 > 1 42 H 0.25000000000000 0.50000000000000 0.83333333333333 1.008 > 1 43 H 0.50000000000000 0.50000000000000 0.83333333333333 1.008 > 1 44 H 0.75000000000000 0.50000000000000 0.83333333333333 1.008 > 1 45 H 0.00000000000000 0.75000000000000 0.83333333333333 1.008 > 1 46 H 0.25000000000000 0.75000000000000 0.83333333333333 1.008 > 1 47 H 0.50000000000000 0.75000000000000 0.83333333333333 1.008 > 1 48 H 0.75000000000000 0.75000000000000 0.83333333333333 1.008 > 1 49 Se 0.08333333333333 0.16666666666667 0.00000000000000 78.960 > 49 50 Se 0.33333333333333 0.16666666666667 0.00000000000000 78.960 > 49 51 Se 0.58333333333333 0.16666666666667 0.00000000000000 78.960 > 49 52 Se 0.83333333333333 0.16666666666667 0.00000000000000 78.960 > 49 53 Se 0.08333333333333 0.41666666666667 0.00000000000000 78.960 > 49 54 Se 0.33333333333333 0.41666666666667 0.00000000000000 78.960 > 49 55 Se 0.58333333333333 0.41666666666667 0.00000000000000 78.960 > 49 56 Se 0.83333333333333 0.41666666666667 0.00000000000000 78.960 > 49 57 Se 0.08333333333333 0.66666666666667 0.00000000000000 78.960 > 49 58 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 49 59 Se 0.58333333333333 0.66666666666667 0.00000000000000 78.960 > 49 60 Se 0.83333333333333 0.66666666666667 0.00000000000000 78.960 > 49 61 Se 0.08333333333333 0.91666666666667 0.00000000000000 78.960 > 49 62 Se 0.33333333333333 0.91666666666667 0.00000000000000 78.960 > 49 63 Se 0.58333333333333 0.91666666666667 0.00000000000000 78.960 > 49 64 Se 0.83333333333333 0.91666666666667 0.00000000000000 78.960 > 49 65 Se 0.08333333333333 0.16666666666667 0.33333333333333 78.960 > 49 66 Se 0.33333333333333 0.16666666666667 0.33333333333333 78.960 > 49 67 Se 0.58333333333333 0.16666666666667 0.33333333333333 78.960 > 49 68 Se 0.83333333333333 0.16666666666667 0.33333333333333 78.960 > 49 69 Se 0.08333333333333 0.41666666666667 0.33333333333333 78.960 > 49 70 Se 0.33333333333333 0.41666666666667 0.33333333333333 78.960 > 49 71 Se 0.58333333333333 0.41666666666667 0.33333333333333 78.960 > 49 72 Se 0.83333333333333 0.41666666666667 0.33333333333333 78.960 > 49 73 Se 0.08333333333333 0.66666666666667 0.33333333333333 78.960 > 49 74 Se 0.33333333333333 0.66666666666667 0.33333333333333 78.960 > 49 75 Se 0.58333333333333 0.66666666666667 0.33333333333333 78.960 > 49 76 Se 0.83333333333333 0.66666666666667 0.33333333333333 78.960 > 49 77 Se 0.08333333333333 0.91666666666667 0.33333333333333 78.960 > 49 78 Se 0.33333333333333 0.91666666666667 0.33333333333333 78.960 > 49 79 Se 0.58333333333333 0.91666666666667 0.33333333333333 78.960 > 49 80 Se 0.83333333333333 0.91666666666667 0.33333333333333 78.960 > 49 81 Se 0.08333333333333 0.16666666666667 0.66666666666667 78.960 > 49 82 Se 0.33333333333333 0.16666666666667 0.66666666666667 78.960 > 49 83 Se 0.58333333333333 0.16666666666667 0.66666666666667 78.960 > 49 84 Se 0.83333333333333 0.16666666666667 0.66666666666667 78.960 > 49 85 Se 0.08333333333333 0.41666666666667 0.66666666666667 78.960 > 49 86 Se 0.33333333333333 0.41666666666667 0.66666666666667 78.960 > 49 87 Se 0.58333333333333 0.41666666666667 0.66666666666667 78.960 > 49 88 Se 0.83333333333333 0.41666666666667 0.66666666666667 78.960 > 49 89 Se 0.08333333333333 0.66666666666667 0.66666666666667 78.960 > 49 90 Se 0.33333333333333 0.66666666666667 0.66666666666667 78.960 > 49 91 Se 0.58333333333333 0.66666666666667 0.66666666666667 78.960 > 49 92 Se 0.83333333333333 0.66666666666667 0.66666666666667 78.960 > 49 93 Se 0.08333333333333 0.91666666666667 0.66666666666667 78.960 > 49 94 Se 0.33333333333333 0.91666666666667 0.66666666666667 78.960 > 49 95 Se 0.58333333333333 0.91666666666667 0.66666666666667 78.960 > 49 96 Se 0.83333333333333 0.91666666666667 0.66666666666667 78.960 > 49 97 Ho 0.16666666666667 0.08333333333333 0.16666666666667 164.930 > 97 98 Ho 0.41666666666667 0.08333333333333 0.16666666666667 164.930 > 97 99 Ho 0.66666666666667 0.08333333333333 0.16666666666667 164.930 > 97 100 Ho 0.91666666666667 0.08333333333333 0.16666666666667 164.930 > 97 101 Ho 0.16666666666667 0.33333333333333 0.16666666666667 164.930 > 97 102 Ho 0.41666666666667 0.33333333333333 0.16666666666667 164.930 > 97 103 Ho 0.66666666666667 0.33333333333333 0.16666666666667 164.930 > 97 104 Ho 0.91666666666667 0.33333333333333 0.16666666666667 164.930 > 97 105 Ho 0.16666666666667 0.58333333333333 0.16666666666667 164.930 > 97 106 Ho 0.41666666666667 0.58333333333333 0.16666666666667 164.930 > 97 107 Ho 0.66666666666667 0.58333333333333 0.16666666666667 164.930 > 97 108 Ho 0.91666666666667 0.58333333333333 0.16666666666667 164.930 > 97 109 Ho 0.16666666666667 0.83333333333333 0.16666666666667 164.930 > 97 110 Ho 0.41666666666667 0.83333333333333 0.16666666666667 164.930 > 97 111 Ho 0.66666666666667 0.83333333333333 0.16666666666667 164.930 > 97 112 Ho 0.91666666666667 0.83333333333333 0.16666666666667 164.930 > 97 113 Ho 0.16666666666667 0.08333333333333 0.50000000000000 164.930 > 97 114 Ho 0.41666666666667 0.08333333333333 0.50000000000000 164.930 > 97 115 Ho 0.66666666666667 0.08333333333333 0.50000000000000 164.930 > 97 116 Ho 0.91666666666667 0.08333333333333 0.50000000000000 164.930 > 97 117 Ho 0.16666666666667 0.33333333333333 0.50000000000000 164.930 > 97 118 Ho 0.41666666666667 0.33333333333333 0.50000000000000 164.930 > 97 119 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 97 120 Ho 0.91666666666667 0.33333333333333 0.50000000000000 164.930 > 97 121 Ho 0.16666666666667 0.58333333333333 0.50000000000000 164.930 > 97 122 Ho 0.41666666666667 0.58333333333333 0.50000000000000 164.930 > 97 123 Ho 0.66666666666667 0.58333333333333 0.50000000000000 164.930 > 97 124 Ho 0.91666666666667 0.58333333333333 0.50000000000000 164.930 > 97 125 Ho 0.16666666666667 0.83333333333333 0.50000000000000 164.930 > 97 126 Ho 0.41666666666667 0.83333333333333 0.50000000000000 164.930 > 97 127 Ho 0.66666666666667 0.83333333333333 0.50000000000000 164.930 > 97 128 Ho 0.91666666666667 0.83333333333333 0.50000000000000 164.930 > 97 129 Ho 0.16666666666667 0.08333333333333 0.83333333333333 164.930 > 97 130 Ho 0.41666666666667 0.08333333333333 0.83333333333333 164.930 > 97 131 Ho 0.66666666666667 0.08333333333333 0.83333333333333 164.930 > 97 132 Ho 0.91666666666667 0.08333333333333 0.83333333333333 164.930 > 97 133 Ho 0.16666666666667 0.33333333333333 0.83333333333333 164.930 > 97 134 Ho 0.41666666666667 0.33333333333333 0.83333333333333 164.930 > 97 135 Ho 0.66666666666667 0.33333333333333 0.83333333333333 164.930 > 97 136 Ho 0.91666666666667 0.33333333333333 0.83333333333333 164.930 > 97 137 Ho 0.16666666666667 0.58333333333333 0.83333333333333 164.930 > 97 138 Ho 0.41666666666667 0.58333333333333 0.83333333333333 164.930 > 97 139 Ho 0.66666666666667 0.58333333333333 0.83333333333333 164.930 > 97 140 Ho 0.91666666666667 0.58333333333333 0.83333333333333 164.930 > 97 141 Ho 0.16666666666667 0.83333333333333 0.83333333333333 164.930 > 97 142 Ho 0.41666666666667 0.83333333333333 0.83333333333333 164.930 > 97 143 Ho 0.66666666666667 0.83333333333333 0.83333333333333 164.930 > 97 144 Ho 0.91666666666667 0.83333333333333 0.83333333333333 164.930 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9024827 0.0000000 0.0000000 0.0000000 9.9024827 0.0000000 0.0000000 0.0000000 9.2500345 -------------------------- Born effective charges -------------------------- 1 H -1.4290941 -0.0000000 0.0000000 0.0000000 -1.4290941 0.0000000 0.0000000 0.0000000 -0.5980214 2 Se -1.7731194 -0.0000000 0.0000000 -0.0000000 -1.7731194 0.0000000 0.0000000 0.0000000 -2.5612967 3 Ho 3.2022136 0.0000000 0.0000000 0.0000000 3.2022136 0.0000000 0.0000000 0.0000000 3.1593181 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xyx) -0.00000002 (xyx) -0.00000002 (xxy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.15, Number of G-points: 315, Lambda: 0.37 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/189) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 5.225 ( -0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 21.460 ( 0.000 0.000 0.000) 0.000 34.398 ( -0.000 0.000 0.000) 0.000 34.398 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/189) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 23.972 13.840 0.000) 27.680 0.611 ( 25.655 14.812 0.000) 29.624 0.966 ( 40.374 23.310 0.000) 46.620 5.215 ( -0.864 -0.499 0.000) 0.997 5.709 ( -1.158 -0.669 0.000) 1.338 5.810 ( -0.639 -0.369 0.000) 0.738 21.473 ( 1.078 0.622 0.000) 1.245 34.410 ( 0.954 0.551 0.000) 1.102 37.152 ( 0.619 0.357 0.000) 0.715 ======================= Grid point 2 (3/189) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 22.717 13.116 0.000) 26.231 1.207 ( 24.702 14.262 0.000) 28.524 1.897 ( 38.178 22.042 0.000) 44.084 5.185 ( -1.680 -0.970 0.000) 1.940 5.668 ( -2.333 -1.347 0.000) 2.693 5.787 ( -1.263 -0.729 0.000) 1.458 21.511 ( 2.125 1.227 0.000) 2.454 34.439 ( 1.296 0.748 0.000) 1.496 37.160 ( -0.341 -0.197 0.000) 0.393 ======================= Grid point 3 (4/189) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 20.689 11.945 0.000) 23.890 1.772 ( 22.977 13.266 0.000) 26.532 2.759 ( 34.609 19.981 0.000) 39.963 5.136 ( -2.421 -1.398 0.000) 2.796 5.599 ( -3.486 -2.013 0.000) 4.025 5.750 ( -1.901 -1.097 0.000) 2.195 21.572 ( 3.017 1.742 0.000) 3.484 34.465 ( 0.819 0.473 0.000) 0.946 37.121 ( -3.214 -1.856 0.000) 3.711 ======================= Grid point 4 (5/189) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 17.930 10.352 0.000) 20.704 2.286 ( 20.332 11.738 0.000) 23.477 3.523 ( 29.890 17.257 0.000) 34.514 5.071 ( -3.034 -1.752 0.000) 3.504 5.504 ( -4.463 -2.577 0.000) 5.153 5.696 ( -2.688 -1.552 0.000) 3.104 21.650 ( 3.518 2.031 0.000) 4.063 34.473 ( -0.145 -0.083 0.000) 0.167 37.003 ( -6.720 -3.880 0.000) 7.759 ======================= Grid point 5 (6/189) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 14.333 8.275 0.000) 16.551 2.724 ( 16.554 9.558 0.000) 19.115 4.166 ( 24.399 14.087 0.000) 28.174 4.995 ( -3.313 -1.913 0.000) 3.826 5.392 ( -4.899 -2.829 0.000) 5.657 5.620 ( -3.887 -2.244 0.000) 4.489 21.733 ( 3.371 1.946 0.000) 3.893 34.459 ( -0.956 -0.552 0.000) 1.104 36.815 ( -8.686 -5.015 0.000) 10.030 ======================= Grid point 6 (7/189) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.767 ( 9.574 5.527 0.000) 11.055 3.056 ( 11.257 6.499 0.000) 12.998 4.674 ( 18.604 10.741 0.000) 21.482 4.921 ( -2.811 -1.623 0.000) 3.246 5.282 ( -4.169 -2.407 0.000) 4.814 5.507 ( -5.803 -3.350 0.000) 6.701 21.803 ( 2.453 1.416 0.000) 2.833 34.434 ( -1.088 -0.628 0.000) 1.256 36.618 ( -7.425 -4.287 0.000) 8.574 ======================= Grid point 7 (8/189) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( 3.429 1.980 0.000) 3.959 3.241 ( 4.092 2.362 0.000) 4.725 4.872 ( -1.150 -0.664 0.000) 1.328 5.042 ( 12.161 7.021 0.000) 14.042 5.209 ( -1.718 -0.992 0.000) 1.984 5.342 ( -7.803 -4.505 0.000) 9.010 21.844 ( 0.900 0.520 0.000) 1.039 34.414 ( -0.470 -0.271 0.000) 0.542 36.491 ( -2.927 -1.690 0.000) 3.380 ======================= Grid point 16 (9/189) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 13.769 23.849 0.000) 27.539 1.050 ( 14.456 25.039 0.000) 28.912 1.647 ( 22.223 38.492 0.000) 44.447 5.197 ( -0.720 -1.247 0.000) 1.439 5.682 ( -1.162 -2.012 0.000) 2.324 5.793 ( -0.745 -1.290 0.000) 1.490 21.498 ( 1.079 1.869 0.000) 2.158 34.432 ( 0.846 1.465 0.000) 1.691 37.158 ( -0.044 -0.076 0.000) 0.088 ======================= Grid point 17 (10/189) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 15.793 20.925 0.000) 26.216 1.577 ( 17.906 20.731 0.000) 27.393 2.449 ( 27.506 30.205 0.000) 40.852 5.164 ( -1.721 -1.082 0.000) 2.032 5.627 ( -2.329 -2.661 0.000) 3.537 5.758 ( -1.189 -2.165 0.000) 2.470 21.549 ( 2.079 2.503 0.000) 3.254 34.464 ( 0.744 1.580 0.000) 1.746 37.135 ( -1.498 -2.589 0.000) 2.991 ======================= Grid point 18 (11/189) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 14.557 18.859 0.000) 23.824 2.092 ( 17.862 17.356 0.000) 24.906 3.214 ( 27.294 23.515 0.000) 36.027 5.114 ( -2.826 -0.733 0.000) 2.920 5.545 ( -3.437 -3.198 0.000) 4.695 5.707 ( -1.521 -3.187 0.000) 3.531 21.621 ( 2.779 3.082 0.000) 4.150 34.485 ( -0.163 1.408 0.000) 1.418 37.042 ( -4.079 -6.161 0.000) 7.389 ======================= Grid point 19 (12/189) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 11.797 16.885 0.000) 20.598 2.555 ( 15.893 14.126 0.000) 21.264 3.886 ( 24.555 17.539 0.000) 30.175 5.050 ( -3.775 -0.338 0.000) 3.790 5.442 ( -4.260 -3.461 0.000) 5.489 5.637 ( -2.070 -4.235 0.000) 4.714 21.706 ( 2.888 3.448 0.000) 4.498 34.485 ( -1.310 1.222 0.000) 1.792 36.868 ( -6.130 -9.414 0.000) 11.234 ======================= Grid point 20 (13/189) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 7.758 14.573 0.000) 16.510 2.934 ( 12.216 10.582 0.000) 16.162 4.437 ( 20.501 11.910 0.000) 23.709 4.978 ( -4.078 0.251 0.000) 4.086 5.330 ( -4.317 -3.184 0.000) 5.364 5.543 ( -3.285 -5.266 0.000) 6.207 21.788 ( 2.199 3.414 0.000) 4.061 34.467 ( -2.056 1.343 0.000) 2.455 36.653 ( -5.700 -10.930 0.000) 12.327 ======================= Grid point 21 (14/189) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( 2.256 11.556 0.000) 11.774 3.191 ( 6.555 6.405 0.000) 9.165 4.840 ( 12.230 4.046 0.000) 12.882 4.933 ( 0.412 3.804 0.000) 3.826 5.235 ( -2.912 -2.057 0.000) 3.565 5.408 ( -5.443 -6.152 0.000) 8.214 21.848 ( 0.754 2.880 0.000) 2.977 34.446 ( -2.050 1.840 0.000) 2.754 36.471 ( -1.944 -9.986 0.000) 10.173 ======================= Grid point 22 (15/189) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( -4.479 7.758 0.000) 8.958 3.284 ( -0.992 1.719 0.000) 1.984 4.877 ( -0.569 0.985 0.000) 1.137 5.111 ( 1.266 -2.194 0.000) 2.533 5.197 ( 0.100 -0.174 0.000) 0.201 5.264 ( 0.634 -1.099 0.000) 1.269 21.870 ( -1.109 1.921 0.000) 2.218 34.436 ( -1.399 2.423 0.000) 2.798 36.400 ( 4.032 -6.984 0.000) 8.064 ======================= Grid point 33 (16/189) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 12.870 22.291 0.000) 25.739 2.021 ( 12.711 22.016 0.000) 25.422 3.084 ( 17.877 30.963 0.000) 35.753 5.139 ( -0.803 -1.391 0.000) 1.607 5.559 ( -2.239 -3.878 0.000) 4.478 5.701 ( -1.954 -3.384 0.000) 3.908 21.613 ( 2.136 3.699 0.000) 4.271 34.496 ( 0.823 1.426 0.000) 1.646 37.042 ( -3.809 -6.598 0.000) 7.619 ======================= Grid point 34 (17/189) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 11.478 21.122 0.000) 24.039 2.460 ( 13.245 18.107 0.000) 22.434 3.692 ( 19.338 22.702 0.000) 29.822 5.105 ( -2.162 -0.273 0.000) 2.179 5.470 ( -3.199 -4.138 0.000) 5.230 5.621 ( -2.051 -5.045 0.000) 5.446 21.697 ( 2.678 4.299 0.000) 5.065 34.517 ( -0.246 1.616 0.000) 1.634 36.864 ( -5.918 -11.170 0.000) 12.641 ======================= Grid point 35 (18/189) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 7.970 19.973 0.000) 21.504 2.848 ( 11.559 14.099 0.000) 18.232 4.220 ( 18.330 14.758 0.000) 23.532 5.057 ( -3.571 0.994 0.000) 3.706 5.365 ( -3.727 -3.927 0.000) 5.414 5.525 ( -2.095 -6.626 0.000) 6.949 21.790 ( 2.406 4.626 0.000) 5.214 34.521 ( -1.475 2.230 0.000) 2.674 36.619 ( -6.105 -14.653 0.000) 15.873 ======================= Grid point 36 (19/189) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( 2.795 18.204 0.000) 18.417 3.145 ( 7.811 9.796 0.000) 12.529 4.635 ( 15.487 7.090 0.000) 17.033 5.006 ( -3.661 2.450 0.000) 4.406 5.265 ( -3.262 -3.016 0.000) 4.443 5.410 ( -2.867 -7.490 0.000) 8.020 21.870 ( 1.191 4.443 0.000) 4.600 34.515 ( -2.330 3.284 0.000) 4.027 36.376 ( -2.960 -15.731 0.000) 16.007 ======================= Grid point 37 (20/189) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.223 ( -3.951 15.219 0.000) 15.724 3.311 ( 1.892 5.190 0.000) 5.524 4.870 ( 4.879 -0.110 0.000) 4.880 5.023 ( 3.806 3.121 0.000) 4.922 5.200 ( -1.249 -1.362 0.000) 1.848 5.274 ( -3.793 -6.038 0.000) 7.130 21.917 ( -0.730 3.670 0.000) 3.742 34.509 ( -2.642 4.256 0.000) 5.009 36.221 ( 3.315 -13.903 0.000) 14.292 ======================= Grid point 49 (21/189) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 11.486 19.894 0.000) 22.972 2.817 ( 9.477 16.415 0.000) 18.954 4.126 ( 11.204 19.406 0.000) 22.408 5.099 ( -0.204 -0.353 0.000) 0.408 5.379 ( -2.681 -4.643 0.000) 5.361 5.505 ( -3.606 -6.246 0.000) 7.212 21.793 ( 2.815 4.875 0.000) 5.629 34.548 ( 0.811 1.405 0.000) 1.622 36.594 ( -8.494 -14.712 0.000) 16.988 ======================= Grid point 50 (22/189) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( 7.741 12.024 0.000) 14.301 3.177 ( 7.162 19.711 0.000) 20.972 4.477 ( 11.092 10.047 0.000) 14.966 5.087 ( -2.077 1.839 0.000) 2.774 5.285 ( -2.812 -3.831 0.000) 4.753 5.373 ( -2.761 -7.998 0.000) 8.461 21.889 ( 2.183 4.877 0.000) 5.344 34.576 ( -0.294 3.133 0.000) 3.147 36.287 ( -6.904 -17.235 0.000) 18.566 ======================= Grid point 51 (23/189) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.324 ( 3.881 7.484 0.000) 8.431 3.443 ( 0.062 18.729 0.000) 18.729 4.717 ( 9.486 0.767 0.000) 9.517 5.065 ( -2.782 2.763 0.000) 3.921 5.209 ( -1.850 -2.375 0.000) 3.010 5.255 ( -1.600 -6.880 0.000) 7.064 21.961 ( 0.494 4.271 0.000) 4.299 34.601 ( -1.725 5.151 0.000) 5.432 36.032 ( -0.994 -17.159 0.000) 17.188 ======================= Grid point 52 (24/189) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.398 ( -1.899 3.290 0.000) 3.799 3.542 ( -8.785 15.217 0.000) 17.571 4.810 ( 3.629 -6.285 0.000) 7.258 5.054 ( -0.623 1.079 0.000) 1.246 5.180 ( 0.391 -0.677 0.000) 0.782 5.198 ( 0.906 -1.569 0.000) 1.812 21.988 ( -1.793 3.105 0.000) 3.585 34.614 ( -3.295 5.708 0.000) 6.591 35.930 ( 7.870 -13.632 0.000) 15.741 ======================= Grid point 66 (25/189) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.328 ( 4.731 8.195 0.000) 9.462 3.550 ( 9.296 16.102 0.000) 18.593 4.625 ( 2.511 4.349 0.000) 5.022 5.123 ( 0.593 1.027 0.000) 1.186 5.214 ( -1.698 -2.941 0.000) 3.396 5.217 ( -3.640 -6.304 0.000) 7.279 21.980 ( 2.171 3.760 0.000) 4.341 34.648 ( 2.200 3.811 0.000) 4.400 35.946 ( -8.751 -15.156 0.000) 17.501 ======================= Grid point 67 (26/189) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 791 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.444 ( 1.051 4.051 0.000) 4.185 3.799 ( -0.578 15.089 0.000) 15.100 4.664 ( 3.342 -5.488 0.000) 6.426 5.086 ( -2.230 -0.979 0.000) 2.435 5.171 ( -0.545 -1.322 0.000) 1.430 5.176 ( 0.745 -0.405 0.000) 0.848 22.034 ( 0.115 2.633 0.000) 2.636 34.717 ( -0.652 5.571 0.000) 5.609 35.711 ( -0.092 -13.005 0.000) 13.005 ======================= Grid point 82 (27/189) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.486 ( -0.000 -0.000 0.000) 0.000 3.981 ( -0.000 -0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 5.071 ( -0.000 -0.000 0.000) 0.000 5.157 ( -0.000 -0.000 0.000) 0.000 5.181 ( -0.000 -0.000 0.000) 0.000 22.062 ( -0.000 -0.000 0.000) 0.000 34.786 ( -0.000 -0.000 0.000) 0.000 35.562 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 241 (28/189) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.000 -0.000 29.481) 29.481 0.598 ( 0.000 0.000 29.481) 29.481 0.964 ( 0.000 0.000 47.434) 47.434 5.191 ( 0.000 -0.000 -3.413) 3.413 5.191 ( -0.000 0.000 -3.413) 3.413 6.914 ( 0.000 -0.000 -2.471) 2.471 22.274 ( 0.000 0.000 0.261) 0.261 34.447 ( 0.000 0.000 4.752) 4.752 34.447 ( -0.000 0.000 4.752) 4.752 ======================= Grid point 242 (29/189) ======================= q-point: ( 0.07 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 16.404 9.471 21.084) 28.343 0.836 ( 17.649 10.190 20.061) 28.597 1.362 ( 28.090 16.218 32.748) 46.092 5.182 ( -0.778 -0.449 -3.313) 3.433 5.344 ( 8.454 4.881 -10.682) 14.470 6.407 ( -23.359 -13.486 20.245) 33.725 21.812 ( -15.561 -8.984 19.805) 26.741 34.457 ( 0.785 0.453 4.550) 4.640 35.951 ( 57.416 33.149 -63.357) 91.704 ======================= Grid point 243 (30/189) ======================= q-point: ( 0.13 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 19.869 11.471 13.185) 26.462 1.319 ( 21.916 12.653 10.969) 27.582 2.109 ( 33.273 19.210 19.530) 43.099 5.154 ( -1.514 -0.874 -3.017) 3.487 5.498 ( 4.501 2.599 -9.310) 10.662 6.010 ( -12.007 -6.932 12.591) 18.729 21.634 ( -2.414 -1.394 10.388) 10.755 34.480 ( 1.020 0.589 4.023) 4.192 36.713 ( 15.428 8.907 -36.302) 40.437 ======================= Grid point 244 (31/189) ======================= q-point: ( 0.20 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 19.238 11.107 8.984) 23.962 1.838 ( 21.619 12.482 6.521) 25.802 2.886 ( 31.910 18.423 12.044) 38.765 5.111 ( -2.184 -1.261 -2.542) 3.580 5.564 ( 1.095 0.632 -4.301) 4.483 5.782 ( -7.865 -4.541 3.501) 9.733 21.628 ( 1.245 0.719 5.113) 5.311 34.499 ( 0.530 0.306 3.356) 3.411 36.898 ( 2.210 1.276 -20.184) 20.345 ======================= Grid point 245 (32/189) ======================= q-point: ( 0.27 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 17.037 9.836 6.484) 20.714 2.327 ( 19.536 11.279 4.056) 22.920 3.598 ( 28.067 16.205 7.183) 33.196 5.052 ( -2.744 -1.585 -1.922) 3.706 5.533 ( -4.268 -2.464 2.163) 5.382 5.645 ( -3.314 -1.913 -4.601) 5.984 21.676 ( 2.580 1.490 2.393) 3.821 34.502 ( -0.374 -0.216 2.748) 2.782 36.867 ( -4.171 -2.408 -12.758) 13.637 ======================= Grid point 246 (33/189) ======================= q-point: ( 0.33 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 13.726 7.925 4.821) 16.566 2.750 ( 16.041 9.261 2.520) 18.693 4.202 ( 22.920 13.233 3.491) 26.695 4.983 ( -3.006 -1.735 -1.218) 3.678 5.401 ( -5.905 -3.409 0.386) 6.830 5.585 ( -2.680 -1.547 -2.935) 4.265 21.741 ( 2.795 1.614 0.754) 3.314 34.483 ( -1.094 -0.632 2.325) 2.646 36.727 ( -7.086 -4.091 -8.433) 11.750 ======================= Grid point 247 (34/189) ======================= q-point: ( 0.40 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 9.180 5.300 3.683) 11.222 3.073 ( 10.937 6.314 1.521) 12.720 4.674 ( 16.856 9.732 -0.125) 19.464 4.916 ( -2.553 -1.474 -0.546) 2.998 5.276 ( -4.306 -2.486 -0.718) 5.024 5.501 ( -4.558 -2.632 -0.306) 5.272 21.801 ( 2.116 1.222 -0.269) 2.458 34.455 ( -1.149 -0.664 2.100) 2.484 36.561 ( -6.393 -3.691 -5.495) 9.202 ======================= Grid point 248 (35/189) ======================= q-point: ( 0.47 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 3.284 1.896 3.059) 4.872 3.252 ( 3.976 2.296 0.986) 4.696 4.871 ( -1.044 -0.603 -0.105) 1.210 4.975 ( 7.341 4.238 -6.087) 10.436 5.226 ( 1.027 0.593 1.496) 1.909 5.371 ( -5.918 -3.417 2.548) 7.293 21.836 ( 0.786 0.454 -0.784) 1.199 34.435 ( -0.485 -0.280 2.016) 2.093 36.450 ( -2.554 -1.475 -3.875) 4.870 ======================= Grid point 257 (36/189) ======================= q-point: ( 0.07 0.07 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 11.450 19.832 13.712) 26.691 1.194 ( 12.575 21.780 13.668) 28.624 1.895 ( 18.779 32.525 22.458) 43.760 5.166 ( -0.643 -1.113 -3.126) 3.380 5.465 ( 3.130 5.422 -10.313) 12.065 6.092 ( -8.122 -14.067 15.307) 22.320 21.655 ( -2.527 -4.378 12.613) 13.588 34.475 ( 0.686 1.188 4.164) 4.384 36.594 ( 12.663 21.934 -43.271) 50.138 ======================= Grid point 258 (37/189) ======================= q-point: ( 0.13 0.07 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 15.266 18.389 8.759) 25.455 1.667 ( 15.971 19.874 8.819) 26.978 2.603 ( 24.959 27.548 14.488) 39.897 5.136 ( -1.555 -0.937 -2.767) 3.309 5.545 ( 1.824 1.642 -6.467) 6.917 5.850 ( -6.829 -8.161 6.773) 12.613 21.622 ( 0.285 0.416 6.545) 6.564 34.500 ( 0.531 1.249 3.519) 3.771 36.858 ( 4.284 4.164 -24.367) 25.088 ======================= Grid point 259 (38/189) ======================= q-point: ( 0.20 0.07 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 14.450 17.179 6.280) 23.310 2.148 ( 16.524 17.024 5.514) 24.357 3.309 ( 25.434 22.043 9.111) 34.868 5.091 ( -2.574 -0.592 -2.251) 3.470 5.559 ( -1.051 -1.333 -0.422) 1.749 5.675 ( -4.531 -5.587 -1.533) 7.355 21.656 ( 1.810 2.095 3.248) 4.268 34.514 ( -0.333 1.080 2.844) 3.060 36.880 ( -1.375 -3.401 -15.002) 15.444 ======================= Grid point 260 (39/189) ======================= q-point: ( 0.27 0.07 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 11.671 15.767 4.755) 20.185 2.589 ( 15.107 13.864 3.362) 20.778 3.940 ( 23.061 16.546 5.150) 28.846 5.033 ( -3.458 -0.209 -1.612) 3.821 5.462 ( -5.297 -4.258 1.453) 6.950 5.591 ( -1.119 -3.415 -4.062) 5.423 21.720 ( 2.301 2.830 1.268) 3.862 34.509 ( -1.389 0.944 2.322) 2.866 36.765 ( -4.545 -7.820 -9.864) 13.383 ======================= Grid point 261 (40/189) ======================= q-point: ( 0.33 0.07 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( 7.646 13.745 3.606) 16.137 2.955 ( 11.758 10.391 2.020) 15.821 4.456 ( 19.036 11.018 1.723) 22.062 4.968 ( -3.746 0.371 -0.913) 3.873 5.326 ( -4.850 -3.790 -0.703) 6.195 5.526 ( -2.250 -4.174 -1.197) 4.891 21.788 ( 1.859 2.965 -0.018) 3.500 34.488 ( -2.050 1.135 2.022) 3.095 36.586 ( -4.647 -9.804 -6.420) 12.607 ======================= Grid point 262 (41/189) ======================= q-point: ( 0.40 0.07 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 2.289 10.885 2.788) 11.467 3.204 ( 6.304 6.348 1.242) 9.032 4.818 ( 11.101 3.273 -2.344) 11.808 4.927 ( -0.774 3.230 -0.551) 3.367 5.230 ( -2.051 -1.943 -0.345) 2.846 5.421 ( -4.242 -4.910 1.354) 6.628 21.840 ( 0.636 2.555 -0.788) 2.749 34.465 ( -1.997 1.685 1.899) 3.230 36.428 ( -1.432 -9.249 -4.161) 10.242 ======================= Grid point 263 (42/189) ======================= q-point: ( 0.47 0.07 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( -4.181 7.242 2.473) 8.720 3.294 ( -1.042 1.805 0.978) 2.303 4.869 ( -0.054 0.094 -1.103) 1.108 5.013 ( 0.192 -0.333 -6.876) 6.887 5.231 ( 0.745 -1.291 1.797) 2.334 5.315 ( 0.473 -0.819 4.124) 4.231 21.859 ( -0.996 1.725 -1.050) 2.252 34.456 ( -1.324 2.293 1.871) 3.242 36.365 ( 3.853 -6.673 -3.344) 8.400 ======================= Grid point 274 (43/189) ======================= q-point: ( 0.13 0.13 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 12.072 20.910 5.115) 24.680 2.092 ( 12.142 21.030 6.864) 25.235 3.189 ( 16.664 28.863 10.042) 34.808 5.114 ( -0.689 -1.194 -2.409) 2.776 5.558 ( -0.338 -0.586 -2.135) 2.240 5.688 ( -4.322 -7.486 0.442) 8.656 21.651 ( 1.369 2.371 3.583) 4.509 34.525 ( 0.613 1.061 2.800) 3.057 36.871 ( -1.637 -2.835 -15.877) 16.211 ======================= Grid point 275 (44/189) ======================= q-point: ( 0.20 0.13 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 11.705 19.509 3.119) 22.964 2.511 ( 12.161 18.007 4.942) 22.284 3.759 ( 18.124 21.385 6.384) 28.750 5.085 ( -1.953 -0.129 -1.945) 2.759 5.498 ( -3.937 -4.763 2.501) 6.667 5.569 ( -1.448 -4.503 -4.953) 6.849 21.714 ( 2.120 3.464 1.521) 4.337 34.539 ( -0.365 1.275 2.149) 2.525 36.752 ( -4.472 -9.036 -10.556) 14.597 ======================= Grid point 276 (45/189) ======================= q-point: ( 0.27 0.13 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 8.525 18.125 2.019) 20.131 2.881 ( 10.510 14.580 3.321) 18.278 4.254 ( 17.078 13.788 3.174) 22.178 5.043 ( -3.261 1.071 -1.376) 3.698 5.365 ( -4.532 -5.058 -0.726) 6.830 5.504 ( -1.066 -5.036 -1.351) 5.322 21.790 ( 2.037 3.998 0.041) 4.487 34.539 ( -1.472 1.945 1.737) 2.995 36.548 ( -5.087 -13.129 -6.846) 15.656 ======================= Grid point 277 (46/189) ======================= q-point: ( 0.33 0.13 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.071 ( 3.530 15.929 1.089) 16.352 3.169 ( 6.885 10.968 2.381) 13.167 4.634 ( 13.811 5.979 -0.340) 15.053 4.999 ( -3.266 2.525 -0.682) 4.184 5.249 ( -3.143 -3.625 -1.500) 5.027 5.421 ( -2.093 -5.824 1.199) 6.303 21.860 ( 1.024 3.938 -0.975) 4.184 34.531 ( -2.245 3.054 1.568) 4.102 36.332 ( -2.356 -14.599 -4.172) 15.365 ======================= Grid point 278 (47/189) ======================= q-point: ( 0.40 0.13 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.226 ( -2.685 12.510 0.352) 12.800 3.334 ( 0.801 7.080 2.102) 7.429 4.830 ( 5.050 -1.504 -4.161) 6.714 5.006 ( 0.539 3.274 -1.383) 3.595 5.196 ( 0.490 -1.449 0.458) 1.597 5.318 ( -2.638 -4.497 3.442) 6.247 21.901 ( -0.667 3.286 -1.509) 3.677 34.524 ( -2.530 4.053 1.532) 5.017 36.194 ( 3.350 -13.175 -2.687) 13.857 ======================= Grid point 290 (48/189) ======================= q-point: ( 0.20 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( 10.174 17.621 0.559) 20.355 2.874 ( 10.038 17.386 4.479) 20.569 4.167 ( 10.468 18.132 3.819) 21.282 5.082 ( -0.119 -0.206 -1.627) 1.644 5.380 ( -3.593 -6.224 -0.901) 7.243 5.483 ( -2.446 -4.236 -1.128) 5.019 21.793 ( 2.418 4.189 0.039) 4.837 34.564 ( 0.679 1.177 1.569) 2.076 36.522 ( -7.521 -13.027 -6.938) 16.565 ======================= Grid point 291 (49/189) ======================= q-point: ( 0.27 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 7.329 12.547 -0.468) 14.538 3.213 ( 7.195 18.037 3.264) 19.691 4.489 ( 9.963 8.863 0.993) 13.372 5.073 ( -1.820 1.787 -1.265) 2.847 5.260 ( -3.033 -5.032 -2.336) 6.323 5.392 ( -1.963 -5.633 1.888) 6.257 21.877 ( 1.918 4.313 -1.150) 4.858 34.589 ( -0.293 2.939 1.252) 3.208 36.245 ( -6.200 -15.928 -4.053) 17.566 ======================= Grid point 292 (50/189) ======================= q-point: ( 0.33 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.310 ( 3.339 7.758 -1.159) 8.525 3.471 ( 0.623 17.522 2.556) 17.718 4.689 ( 7.611 -0.721 -2.964) 8.200 5.060 ( -2.094 2.892 -0.457) 3.599 5.183 ( -0.988 -2.554 -1.113) 2.956 5.304 ( -1.518 -5.125 3.502) 6.390 21.942 ( 0.431 3.819 -1.946) 4.307 34.613 ( -1.642 4.956 1.143) 5.344 36.010 ( -0.726 -16.207 -2.086) 16.357 ======================= Grid point 293 (51/189) ======================= q-point: ( 0.40 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.381 ( -2.161 3.743 -1.516) 4.581 3.570 ( -8.139 14.096 2.457) 16.462 4.749 ( 3.702 -6.411 -5.712) 9.351 5.060 ( -1.311 2.270 0.244) 2.632 5.167 ( 0.656 -1.136 0.430) 1.380 5.255 ( 1.093 -1.892 3.922) 4.490 21.966 ( -1.609 2.787 -2.230) 3.915 34.625 ( -3.178 5.504 1.121) 6.453 35.916 ( 7.537 -13.054 -1.370) 15.136 ======================= Grid point 307 (52/189) ======================= q-point: ( 0.27 0.27 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( 4.547 7.875 -0.942) 9.142 3.568 ( 9.063 15.697 1.804) 18.215 4.607 ( 1.441 2.496 -2.058) 3.541 5.104 ( 0.367 0.636 -1.319) 1.509 5.175 ( -1.455 -2.520 -1.205) 3.150 5.286 ( -2.563 -4.439 3.921) 6.453 21.958 ( 1.938 3.357 -2.127) 4.421 34.658 ( 2.134 3.695 0.954) 4.372 35.927 ( -8.213 -14.226 -1.821) 16.527 ======================= Grid point 308 (53/189) ======================= q-point: ( 0.33 0.27 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.428 ( 0.953 3.875 -1.483) 4.257 3.815 ( -0.416 14.918 1.512) 15.000 4.608 ( 2.422 -6.460 -5.237) 8.662 5.097 ( -0.832 0.606 1.267) 1.633 5.161 ( -0.290 0.348 -0.412) 0.612 5.223 ( -0.103 -2.687 3.672) 4.552 22.007 ( 0.102 2.361 -2.687) 3.578 34.724 ( -0.619 5.391 0.774) 5.482 35.706 ( -0.029 -12.384 -0.504) 12.395 ======================= Grid point 323 (54/189) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.468 ( -0.000 -0.000 -1.692) 1.692 3.999 ( -0.000 -0.000 1.774) 1.774 4.509 ( 0.000 0.000 -6.319) 6.319 5.100 ( -0.000 -0.000 2.845) 2.845 5.171 ( -0.000 -0.000 -0.915) 0.915 5.193 ( -0.000 -0.000 3.289) 3.289 22.032 ( -0.000 -0.000 -2.966) 2.966 34.792 ( -0.000 -0.000 0.542) 0.542 35.564 ( 0.000 0.000 0.177) 0.177 ======================= Grid point 482 (55/189) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 0.000 28.336) 28.336 1.181 ( 0.000 0.000 28.336) 28.336 1.900 ( 0.000 0.000 45.380) 45.380 5.089 ( 0.000 0.000 -6.629) 6.629 5.089 ( 0.000 0.000 -6.629) 6.629 6.837 ( 0.000 0.000 -5.213) 5.213 22.281 ( 0.000 0.000 0.467) 0.467 34.582 ( 0.000 -0.000 8.386) 8.386 34.582 ( -0.000 0.000 8.386) 8.386 ======================= Grid point 483 (56/189) ======================= q-point: ( 0.07 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 9.910 5.721 25.259) 27.730 1.308 ( 10.181 5.878 25.276) 27.876 2.107 ( 16.433 9.487 39.198) 43.549 5.083 ( -0.524 -0.303 -6.429) 6.458 5.166 ( 5.634 3.253 -8.505) 10.708 6.601 ( -16.488 -9.519 2.058) 19.149 22.081 ( -12.288 -7.095 8.114) 16.346 34.586 ( 0.319 0.184 8.033) 8.041 35.203 ( 39.922 23.049 -17.053) 49.151 ======================= Grid point 484 (57/189) ======================= q-point: ( 0.13 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 14.916 8.612 19.596) 26.089 1.626 ( 15.946 9.206 18.668) 26.221 2.606 ( 24.420 14.099 28.279) 39.935 5.065 ( -1.020 -0.589 -5.844) 5.962 5.309 ( 5.778 3.336 -9.832) 11.882 6.202 ( -15.868 -9.162 5.929) 19.258 21.849 ( -6.728 -3.884 9.711) 12.436 34.594 ( 0.261 0.151 7.106) 7.112 36.013 ( 25.573 14.765 -29.155) 41.497 ======================= Grid point 485 (58/189) ======================= q-point: ( 0.20 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 15.978 9.225 14.745) 23.618 2.031 ( 17.806 10.280 12.450) 24.036 3.208 ( 25.709 14.843 18.955) 35.222 5.035 ( -1.486 -0.858 -4.918) 5.208 5.423 ( 3.628 2.094 -9.289) 10.190 5.870 ( -12.204 -7.046 4.399) 14.762 21.752 ( -1.968 -1.136 6.540) 6.924 34.595 ( -0.270 -0.156 5.932) 5.940 36.418 ( 9.885 5.707 -24.961) 27.448 ======================= Grid point 486 (59/189) ======================= q-point: ( 0.27 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 14.796 8.542 11.130) 20.390 2.447 ( 17.065 9.852 7.837) 21.206 3.793 ( 23.317 13.462 11.492) 29.274 4.995 ( -1.903 -1.099 -3.728) 4.328 5.467 ( -0.694 -0.401 -8.905) 8.941 5.631 ( -7.294 -4.211 3.479) 9.113 21.737 ( 0.421 0.243 3.411) 3.445 34.580 ( -1.006 -0.581 4.862) 4.999 36.534 ( 0.901 0.520 -19.027) 19.056 ======================= Grid point 487 (60/189) ======================= q-point: ( 0.33 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( 12.127 7.001 8.460) 16.360 2.822 ( 14.372 8.298 4.569) 17.213 4.292 ( 18.618 10.749 4.870) 22.042 4.947 ( -2.126 -1.228 -2.403) 3.436 5.364 ( -6.016 -3.473 -4.742) 8.411 5.551 ( -1.350 -0.779 0.636) 1.683 21.760 ( 1.332 0.769 1.013) 1.842 34.549 ( -1.477 -0.853 4.116) 4.455 36.498 ( -3.271 -1.889 -13.644) 14.157 ======================= Grid point 488 (61/189) ======================= q-point: ( 0.40 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( 8.129 4.693 6.559) 11.451 3.112 ( 9.865 5.695 2.301) 11.621 4.654 ( 11.431 6.600 -2.528) 13.440 4.898 ( -1.827 -1.055 -1.167) 2.410 5.255 ( -2.396 -1.383 -0.873) 2.901 5.508 ( -2.584 -1.492 1.182) 3.209 21.792 ( 1.228 0.709 -0.632) 1.552 34.515 ( -1.320 -0.762 3.719) 4.020 36.409 ( -3.737 -2.158 -9.207) 10.168 ======================= Grid point 489 (62/189) ======================= q-point: ( 0.47 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( 2.899 1.674 5.506) 6.443 3.274 ( 3.582 2.068 1.035) 4.264 4.816 ( 2.702 1.560 -9.430) 9.933 4.867 ( -0.749 -0.432 -0.374) 0.942 5.268 ( 2.601 1.502 2.694) 4.035 5.432 ( -3.293 -1.901 3.296) 5.032 21.813 ( 0.483 0.279 -1.484) 1.585 34.492 ( -0.529 -0.305 3.571) 3.623 36.342 ( -1.572 -0.908 -6.587) 6.832 ======================= Grid point 498 (63/189) ======================= q-point: ( 0.07 0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 7.700 13.337 20.995) 26.037 1.550 ( 9.163 15.871 20.510) 27.505 2.454 ( 13.219 22.896 31.216) 40.907 5.073 ( -0.407 -0.705 -6.050) 6.105 5.270 ( 3.431 5.943 -9.723) 11.901 6.305 ( -9.666 -16.742 5.748) 20.169 21.897 ( -4.881 -8.454 10.133) 14.070 34.593 ( 0.243 0.422 7.352) 7.368 35.834 ( 17.673 30.610 -28.540) 45.430 ======================= Grid point 499 (64/189) ======================= q-point: ( 0.13 0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 12.900 13.456 15.204) 24.055 1.916 ( 12.299 16.966 15.247) 25.916 2.985 ( 19.560 21.769 22.188) 36.726 5.054 ( -1.071 -0.473 -5.328) 5.455 5.383 ( 3.479 3.385 -9.583) 10.742 5.977 ( -10.191 -11.816 5.147) 16.430 21.774 ( -2.506 -2.847 7.739) 8.619 34.600 ( -0.057 0.333 6.214) 6.223 36.311 ( 11.037 12.184 -26.853) 31.486 ======================= Grid point 500 (65/189) ======================= q-point: ( 0.20 0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 13.788 13.094 10.742) 21.839 2.312 ( 13.041 15.882 10.675) 23.158 3.555 ( 20.885 18.280 14.499) 31.314 5.025 ( -1.862 -0.123 -4.313) 4.700 5.451 ( 1.722 0.367 -9.034) 9.204 5.711 ( -8.142 -7.946 3.722) 11.970 21.738 ( -0.269 -0.045 4.499) 4.507 34.595 ( -0.799 0.167 5.024) 5.090 36.500 ( 3.394 1.639 -21.100) 21.434 ======================= Grid point 501 (66/189) ======================= q-point: ( 0.27 0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 11.532 12.527 7.955) 18.793 2.691 ( 12.442 13.337 6.778) 19.459 4.077 ( 19.010 13.690 7.869) 24.713 4.986 ( -2.582 0.230 -3.091) 4.034 5.415 ( -4.054 -4.588 -7.189) 9.443 5.561 ( -2.022 -2.570 2.331) 4.016 21.752 ( 0.859 1.286 1.786) 2.363 34.575 ( -1.602 0.172 4.104) 4.409 36.500 ( -1.029 -4.149 -15.511) 16.090 ======================= Grid point 502 (67/189) ======================= q-point: ( 0.33 0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 7.580 11.221 6.079) 14.843 3.013 ( 10.001 10.078 3.802) 14.698 4.491 ( 14.583 8.121 1.170) 16.733 4.941 ( -2.835 0.793 -1.779) 3.440 5.287 ( -3.836 -3.779 -3.017) 6.172 5.521 ( -1.126 -2.309 0.990) 2.753 21.786 ( 0.977 1.776 -0.234) 2.041 34.545 ( -2.031 0.555 3.576) 4.150 36.409 ( -2.029 -6.922 -10.606) 12.827 ======================= Grid point 503 (68/189) ======================= q-point: ( 0.40 0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( 2.551 8.840 4.779) 10.368 3.236 ( 5.280 6.368 1.898) 8.487 4.733 ( 6.953 0.872 -6.273) 9.405 4.911 ( -2.085 2.393 -1.040) 3.340 5.237 ( 1.138 -0.426 1.418) 1.867 5.460 ( -2.512 -3.069 2.407) 4.639 21.816 ( 0.333 1.675 -1.507) 2.278 34.519 ( -1.849 1.256 3.363) 4.038 36.312 ( -0.109 -7.283 -7.022) 10.118 ======================= Grid point 504 (69/189) ======================= q-point: ( 0.47 0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( -3.250 5.629 4.280) 7.783 3.318 ( -1.317 2.280 1.219) 2.901 4.785 ( 1.756 -3.042 -8.212) 8.932 4.909 ( -1.778 3.079 -2.301) 4.235 5.275 ( 0.712 -1.234 2.750) 3.097 5.400 ( 0.453 -0.784 4.167) 4.264 21.828 ( -0.685 1.186 -1.947) 2.380 34.509 ( -1.115 1.932 3.315) 3.996 36.272 ( 3.360 -5.820 -5.680) 8.800 ======================= Grid point 515 (70/189) ======================= q-point: ( 0.13 0.13 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 9.923 17.188 10.249) 22.337 2.284 ( 10.628 18.408 11.795) 24.310 3.458 ( 13.693 23.717 15.807) 31.621 5.044 ( -0.327 -0.566 -4.571) 4.618 5.434 ( 0.798 1.382 -9.104) 9.243 5.744 ( -6.070 -10.513 3.933) 12.761 21.741 ( -0.241 -0.418 4.885) 4.908 34.604 ( 0.029 0.051 4.940) 4.940 36.474 ( 2.120 3.672 -21.716) 22.126 ======================= Grid point 516 (71/189) ======================= q-point: ( 0.20 0.13 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 11.061 15.885 6.219) 20.332 2.652 ( 10.182 16.883 8.879) 21.623 3.929 ( 14.932 17.745 9.824) 25.187 5.028 ( -1.361 0.381 -3.617) 3.883 5.418 ( -1.935 -4.046 -8.712) 9.799 5.573 ( -3.361 -4.893 3.756) 7.025 21.752 ( 0.764 1.418 2.134) 2.674 34.600 ( -0.694 0.327 3.785) 3.862 36.473 ( -1.358 -4.318 -16.223) 16.842 ======================= Grid point 517 (72/189) ======================= q-point: ( 0.27 0.13 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( 9.108 14.021 3.395) 17.061 2.980 ( 8.254 14.874 6.415) 18.180 4.331 ( 13.469 10.706 3.829) 17.627 5.003 ( -2.425 1.433 -2.500) 3.766 5.305 ( -3.520 -5.503 -4.843) 8.132 5.510 ( -0.886 -2.803 1.928) 3.516 21.790 ( 1.081 2.345 -0.165) 2.588 34.588 ( -1.457 1.152 3.059) 3.579 36.361 ( -2.613 -9.295 -11.130) 14.734 ======================= Grid point 518 (73/189) ======================= q-point: ( 0.33 0.13 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.099 ( 4.895 11.282 1.562) 12.396 3.239 ( 4.742 12.547 4.440) 14.129 4.604 ( 9.002 2.558 -3.143) 9.872 4.980 ( -2.380 2.825 -1.294) 3.914 5.220 ( -0.795 -2.491 -0.717) 2.711 5.458 ( -1.339 -3.645 2.436) 4.584 21.831 ( 0.585 2.570 -1.852) 3.221 34.575 ( -2.003 2.417 2.770) 4.186 36.217 ( -0.814 -11.597 -6.953) 13.546 ======================= Grid point 519 (74/189) ======================= q-point: ( 0.40 0.13 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( -0.543 7.826 0.568) 7.865 3.389 ( -0.975 9.518 3.302) 10.121 4.703 ( 3.765 -3.419 -8.085) 9.551 4.977 ( -1.956 3.622 -1.444) 4.362 5.230 ( 2.569 -0.576 2.823) 3.860 5.393 ( -1.405 -3.164 3.815) 5.152 21.858 ( -0.489 2.232 -2.759) 3.582 34.568 ( -2.219 3.492 2.714) 4.948 36.119 ( 3.416 -11.203 -4.521) 12.555 ======================= Grid point 531 (75/189) ======================= q-point: ( 0.20 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( 8.772 15.194 2.494) 17.721 2.991 ( 9.252 16.025 7.047) 19.801 4.262 ( 8.258 14.304 4.894) 17.227 5.036 ( 0.193 0.335 -2.866) 2.892 5.305 ( -3.409 -5.904 -5.648) 8.853 5.502 ( -1.606 -2.782 2.591) 4.128 21.792 ( 1.382 2.393 -0.181) 2.769 34.609 ( 0.315 0.545 2.753) 2.824 36.334 ( -5.114 -8.858 -11.193) 15.162 ======================= Grid point 532 (76/189) ======================= q-point: ( 0.27 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( 6.641 11.223 0.051) 13.041 3.299 ( 6.614 16.082 5.104) 18.123 4.497 ( 6.571 5.047 -0.929) 8.338 5.040 ( -1.074 2.026 -2.002) 3.044 5.209 ( -1.458 -3.483 -1.977) 4.262 5.443 ( -1.461 -3.614 2.985) 4.910 21.844 ( 1.205 2.788 -2.167) 3.731 34.624 ( -0.284 2.404 2.200) 3.271 36.133 ( -4.383 -12.494 -6.678) 14.829 ======================= Grid point 533 (77/189) ======================= q-point: ( 0.33 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( 2.895 6.882 -1.370) 7.591 3.535 ( 0.919 15.779 3.595) 16.209 4.593 ( 3.928 -3.564 -6.555) 8.432 5.046 ( -1.400 3.342 -1.166) 3.806 5.189 ( 1.232 -0.692 1.938) 2.398 5.379 ( -1.230 -3.898 3.840) 5.608 21.886 ( 0.263 2.579 -3.533) 4.382 34.646 ( -1.407 4.423 2.026) 5.064 35.953 ( -0.033 -13.647 -3.448) 14.076 ======================= Grid point 534 (78/189) ======================= q-point: ( 0.40 0.20 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.345 ( -1.912 3.312 -1.897) 4.269 3.629 ( -7.348 12.727 3.092) 15.018 4.601 ( 3.680 -6.374 -8.469) 11.220 5.052 ( -2.009 3.480 -1.117) 4.171 5.207 ( 0.845 -1.464 3.424) 3.819 5.340 ( 1.169 -2.025 4.312) 4.905 21.902 ( -1.104 1.912 -4.023) 4.589 34.657 ( -2.857 4.948 1.997) 6.053 35.879 ( 6.629 -11.482 -2.254) 13.448 ======================= Grid point 548 (79/189) ======================= q-point: ( 0.27 0.27 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( 4.009 6.943 -1.562) 8.168 3.618 ( 8.357 14.475 3.009) 16.983 4.530 ( -0.874 -1.514 -5.560) 5.828 5.079 ( 0.989 1.713 -1.452) 2.454 5.173 ( -0.074 -0.129 1.516) 1.523 5.367 ( -2.077 -3.597 4.077) 5.820 21.897 ( 1.302 2.255 -3.851) 4.649 34.685 ( 1.958 3.391 1.690) 4.264 35.877 ( -6.780 -11.743 -2.973) 13.882 ======================= Grid point 549 (80/189) ======================= q-point: ( 0.33 0.27 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.388 ( 0.797 3.314 -2.460) 4.204 3.854 ( -0.179 14.560 2.098) 14.712 4.469 ( 1.184 -7.964 -8.034) 11.374 5.109 ( -0.418 2.709 -1.006) 2.920 5.183 ( 0.679 -0.093 3.460) 3.527 5.308 ( -0.474 -2.855 4.451) 5.309 21.930 ( 0.065 1.614 -4.826) 5.089 34.747 ( -0.525 4.919 1.403) 5.142 35.692 ( 0.135 -10.719 -0.765) 10.747 ======================= Grid point 564 (81/189) ======================= q-point: ( 0.33 0.33 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( -0.000 -0.000 -2.848) 2.848 4.052 ( -0.000 -0.000 3.423) 3.423 4.339 ( 0.000 0.000 -10.138) 10.138 5.143 ( -0.000 -0.000 -1.862) 1.862 5.180 ( 0.000 0.000 4.874) 4.874 5.275 ( -0.000 -0.000 4.483) 4.483 21.947 ( -0.000 -0.000 -5.315) 5.315 34.808 ( -0.000 -0.000 1.032) 1.032 35.570 ( -0.000 -0.000 0.375) 0.375 ======================= Grid point 723 (82/189) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -0.000 0.000 26.387) 26.387 1.733 ( 0.000 0.000 26.387) 26.387 2.781 ( 0.000 0.000 41.957) 41.957 4.927 ( 0.000 0.000 -9.388) 9.388 4.927 ( 0.000 0.000 -9.388) 9.388 6.701 ( 0.000 0.000 -8.340) 8.340 22.292 ( 0.000 0.000 0.572) 0.572 34.771 ( 0.000 -0.000 10.067) 10.067 34.771 ( 0.000 0.000 10.067) 10.067 ======================= Grid point 724 (83/189) ======================= q-point: ( 0.07 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 6.534 3.772 24.777) 25.901 1.819 ( 6.870 3.966 24.995) 26.223 2.893 ( 9.264 5.349 38.258) 39.725 4.926 ( -0.104 -0.060 -9.091) 9.091 4.980 ( 4.105 2.370 -10.146) 11.198 6.561 ( -10.879 -6.281 -5.253) 13.616 22.190 ( -7.407 -4.276 3.498) 9.241 34.768 ( -0.332 -0.191 9.646) 9.653 35.056 ( 20.879 12.055 -0.688) 24.119 ======================= Grid point 725 (84/189) ======================= q-point: ( 0.13 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 10.820 6.247 21.044) 24.473 2.036 ( 11.083 6.399 21.373) 24.911 3.198 ( 15.871 9.163 29.550) 34.771 4.922 ( -0.216 -0.125 -8.229) 8.232 5.097 ( 5.301 3.061 -11.173) 12.740 6.251 ( -14.131 -8.159 -0.800) 16.337 22.007 ( -7.120 -4.111 6.086) 10.229 34.755 ( -0.800 -0.462 8.539) 8.589 35.578 ( 20.445 11.804 -14.829) 27.879 ======================= Grid point 726 (85/189) ======================= q-point: ( 0.20 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 12.454 7.191 16.908) 22.197 2.325 ( 13.074 7.548 16.362) 22.262 3.608 ( 18.161 10.485 19.818) 28.854 4.915 ( -0.371 -0.214 -6.891) 6.905 5.210 ( 3.894 2.248 -11.285) 12.148 5.934 ( -12.104 -6.988 1.585) 14.067 21.873 ( -4.209 -2.430 5.267) 7.167 34.729 ( -1.390 -0.802 7.136) 7.315 35.960 ( 11.734 6.775 -19.746) 23.948 ======================= Grid point 727 (86/189) ======================= q-point: ( 0.27 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 12.013 6.936 13.237) 19.174 2.639 ( 13.173 7.605 11.093) 18.826 4.025 ( 16.515 9.535 10.481) 21.760 4.904 ( -0.591 -0.341 -5.222) 5.267 5.267 ( 0.731 0.422 -9.879) 9.915 5.701 ( -7.276 -4.201 2.856) 8.874 21.803 ( -1.832 -1.058 3.025) 3.692 34.690 ( -1.892 -1.092 5.857) 6.251 36.148 ( 4.676 2.700 -18.521) 19.292 ======================= Grid point 728 (87/189) ======================= q-point: ( 0.33 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( 10.013 5.781 10.262) 15.459 2.933 ( 11.365 6.562 6.386) 14.594 4.362 ( 11.516 6.649 0.962) 13.333 4.887 ( -0.794 -0.458 -3.428) 3.548 5.254 ( -0.958 -0.553 -4.533) 4.666 5.590 ( -2.595 -1.498 2.466) 3.881 21.778 ( -0.455 -0.263 0.741) 0.909 34.643 ( -2.013 -1.162 4.962) 5.479 36.207 ( 0.867 0.500 -14.617) 14.651 ======================= Grid point 729 (88/189) ======================= q-point: ( 0.40 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( 6.717 3.878 8.072) 11.195 3.162 ( 7.775 4.489 2.625) 9.353 4.552 ( 4.587 2.649 -7.681) 9.330 4.868 ( -0.763 -0.440 -1.819) 2.021 5.264 ( 2.137 1.234 2.038) 3.201 5.545 ( -1.781 -1.028 2.222) 3.028 21.775 ( 0.080 0.046 -1.006) 1.011 34.599 ( -1.560 -0.901 4.486) 4.835 36.208 ( -0.444 -0.256 -10.296) 10.309 ======================= Grid point 730 (89/189) ======================= q-point: ( 0.47 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( 2.384 1.376 6.862) 7.393 3.289 ( 2.783 1.607 0.367) 3.234 4.606 ( 0.691 0.399 -11.197) 11.225 4.855 ( -0.328 -0.189 -0.827) 0.909 5.334 ( 2.699 1.558 3.770) 4.891 5.499 ( -1.746 -1.008 3.300) 3.867 21.778 ( 0.085 0.049 -1.945) 1.947 34.573 ( -0.589 -0.340 4.309) 4.362 36.198 ( -0.303 -0.175 -7.499) 7.507 ======================= Grid point 739 (90/189) ======================= q-point: ( 0.07 0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 5.177 8.966 22.563) 24.825 1.984 ( 6.544 11.335 22.048) 25.641 3.100 ( 8.312 14.396 32.152) 36.195 4.925 ( -0.013 -0.023 -8.524) 8.524 5.062 ( 2.964 5.133 -10.958) 12.459 6.340 ( -8.053 -13.949 -1.796) 16.207 22.054 ( -4.445 -7.699 5.769) 10.598 34.759 ( -0.377 -0.652 8.830) 8.862 35.443 ( 12.727 22.044 -11.842) 28.074 ======================= Grid point 740 (91/189) ======================= q-point: ( 0.13 0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 9.493 9.055 18.400) 22.598 2.256 ( 9.214 13.275 17.964) 24.162 3.453 ( 13.492 15.096 23.353) 30.907 4.924 ( -0.296 0.318 -7.461) 7.474 5.169 ( 3.564 3.520 -11.328) 12.386 6.040 ( -9.983 -11.526 0.931) 15.276 21.912 ( -3.967 -4.579 5.808) 8.393 34.740 ( -0.877 -0.963 7.464) 7.577 35.847 ( 11.218 12.728 -18.776) 25.306 ======================= Grid point 741 (92/189) ======================= q-point: ( 0.20 0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 11.488 8.714 13.531) 19.774 2.564 ( 9.573 13.610 13.845) 21.647 3.856 ( 14.889 13.058 14.323) 24.441 4.920 ( -0.766 0.684 -6.012) 6.099 5.244 ( 2.107 0.836 -10.655) 10.893 5.779 ( -7.871 -7.582 2.481) 11.207 21.824 ( -2.201 -2.081 3.896) 4.934 34.709 ( -1.444 -1.132 6.034) 6.306 36.086 ( 5.952 4.767 -19.187) 20.646 ======================= Grid point 742 (93/189) ======================= q-point: ( 0.27 0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 10.888 8.034 9.304) 16.421 2.861 ( 8.544 12.508 9.887) 18.089 4.221 ( 12.813 8.995 5.240) 16.508 4.910 ( -1.272 0.983 -4.324) 4.613 5.255 ( -0.206 -1.532 -7.264) 7.427 5.621 ( -3.628 -3.402 2.888) 5.751 21.786 ( -0.811 -0.556 1.498) 1.792 34.668 ( -1.887 -0.931 4.931) 5.361 36.175 ( 2.271 -0.380 -16.043) 16.208 ======================= Grid point 743 (94/189) ======================= q-point: ( 0.33 0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( 8.010 6.867 6.366) 12.322 3.111 ( 6.327 10.227 6.080) 13.476 4.470 ( 7.695 3.442 -4.010) 9.335 4.897 ( -1.581 1.425 -2.638) 3.390 5.241 ( 0.953 -0.476 -0.538) 1.193 5.557 ( -1.399 -1.834 2.288) 3.249 21.778 ( -0.132 0.221 -0.598) 0.651 34.626 ( -1.993 -0.270 4.303) 4.749 36.180 ( 1.020 -3.360 -11.644) 12.162 ======================= Grid point 744 (95/189) ======================= q-point: ( 0.40 0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( 3.657 4.939 4.688) 7.729 3.283 ( 2.645 7.244 2.983) 8.268 4.569 ( 2.872 -0.951 -9.721) 10.181 4.885 ( -1.689 2.076 -1.536) 3.086 5.290 ( 3.512 1.139 3.670) 5.205 5.514 ( -1.496 -1.970 2.790) 3.729 21.781 ( -0.046 0.477 -1.999) 2.056 34.595 ( -1.634 0.649 4.052) 4.417 36.159 ( 1.532 -4.684 -7.916) 9.325 ======================= Grid point 745 (96/189) ======================= q-point: ( 0.47 0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.210 ( -1.315 2.277 4.126) 4.893 3.345 ( -2.349 4.069 1.735) 5.008 4.585 ( 1.308 -2.266 -10.825) 11.136 4.881 ( -1.455 2.521 -1.175) 3.139 5.342 ( 0.527 -0.914 3.771) 3.916 5.480 ( 0.417 -0.723 3.736) 3.829 21.783 ( -0.247 0.429 -2.491) 2.540 34.584 ( -0.821 1.423 3.998) 4.322 36.147 ( 2.678 -4.638 -6.456) 8.388 ======================= Grid point 756 (97/189) ======================= q-point: ( 0.13 0.13 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 7.127 12.344 13.889) 19.902 2.551 ( 8.716 15.096 14.378) 22.596 3.787 ( 9.753 16.893 15.841) 25.128 4.933 ( 0.278 0.481 -6.352) 6.376 5.227 ( 1.075 1.863 -10.760) 10.973 5.811 ( -5.873 -10.172 2.303) 11.969 21.834 ( -1.694 -2.934 4.164) 5.369 34.716 ( -0.797 -1.381 5.917) 6.128 36.054 ( 4.109 7.117 -19.108) 20.800 ======================= Grid point 757 (98/189) ======================= q-point: ( 0.20 0.13 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 8.937 11.399 8.978) 17.041 2.857 ( 8.201 14.636 11.132) 20.134 4.118 ( 10.220 12.027 7.789) 17.601 4.941 ( -0.451 1.257 -5.016) 5.191 5.238 ( 0.003 -1.385 -8.249) 8.365 5.644 ( -3.819 -5.283 3.024) 7.185 21.793 ( -0.780 -0.954 1.801) 2.182 34.686 ( -1.149 -1.023 4.517) 4.772 36.138 ( 1.402 0.165 -16.295) 16.356 ======================= Grid point 758 (99/189) ======================= q-point: ( 0.27 0.13 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( 8.204 9.664 4.752) 13.538 3.130 ( 6.088 13.612 8.198) 17.016 4.372 ( 7.781 5.367 -0.794) 9.486 4.943 ( -1.211 2.068 -3.532) 4.268 5.219 ( 0.382 -1.479 -2.526) 2.952 5.560 ( -1.622 -2.675 2.697) 4.131 21.782 ( -0.124 0.202 -0.564) 0.612 34.657 ( -1.417 0.024 3.650) 3.915 36.124 ( 0.156 -4.692 -11.953) 12.842 ======================= Grid point 759 (100/189) ======================= q-point: ( 0.33 0.13 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( 5.297 7.013 1.751) 8.961 3.342 ( 2.594 12.209 5.522) 13.649 4.496 ( 3.948 -0.875 -7.498) 8.519 4.943 ( -1.590 2.944 -2.322) 4.073 5.242 ( 2.720 0.529 2.880) 3.997 5.513 ( -1.095 -2.554 2.789) 3.937 21.787 ( 0.020 0.710 -2.437) 2.538 34.638 ( -1.644 1.519 3.320) 4.004 36.066 ( 1.063 -7.666 -7.697) 10.915 ======================= Grid point 760 (101/189) ======================= q-point: ( 0.40 0.13 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( 1.019 3.890 0.214) 4.027 3.461 ( -2.279 10.108 3.668) 10.992 4.521 ( 2.304 -3.544 -9.543) 10.437 4.945 ( -1.959 3.476 -1.828) 4.389 5.304 ( 2.848 0.096 4.314) 5.170 5.468 ( -0.684 -2.321 3.589) 4.329 21.794 ( -0.224 0.767 -3.471) 3.561 34.629 ( -1.775 2.709 3.270) 4.603 36.020 ( 3.441 -8.528 -5.061) 10.496 ======================= Grid point 772 (102/189) ======================= q-point: ( 0.20 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( 6.686 11.581 4.450) 14.094 3.150 ( 7.949 13.768 8.481) 18.019 4.327 ( 4.554 7.888 0.499) 9.122 4.967 ( 0.702 1.215 -4.036) 4.273 5.205 ( -0.663 -1.148 -3.093) 3.366 5.561 ( -1.794 -3.107 2.892) 4.608 21.785 ( 0.049 0.085 -0.600) 0.608 34.671 ( -0.198 -0.343 3.263) 3.287 36.096 ( -2.313 -4.006 -11.892) 12.760 ======================= Grid point 773 (103/189) ======================= q-point: ( 0.27 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( 5.497 8.550 0.915) 10.206 3.411 ( 5.389 13.646 5.724) 15.749 4.431 ( 2.484 0.373 -5.714) 6.242 4.990 ( -0.195 2.403 -3.042) 3.882 5.209 ( 1.448 0.665 2.250) 2.757 5.505 ( -1.318 -2.779 3.035) 4.321 21.793 ( 0.251 0.722 -2.824) 2.926 34.674 ( -0.253 1.662 2.613) 3.108 35.990 ( -2.117 -8.072 -7.268) 11.066 ======================= Grid point 774 (104/189) ======================= q-point: ( 0.33 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.257 ( 2.591 5.033 -1.230) 5.793 3.606 ( 0.510 13.421 3.132) 13.791 4.440 ( 1.733 -4.435 -8.012) 9.320 5.009 ( -1.013 3.284 -2.391) 4.187 5.258 ( 2.576 0.959 4.609) 5.366 5.455 ( -0.962 -2.992 3.605) 4.783 21.804 ( 0.044 0.865 -4.404) 4.489 34.691 ( -1.060 3.697 2.439) 4.554 35.879 ( 0.825 -10.221 -3.754) 10.920 ======================= Grid point 775 (105/189) ======================= q-point: ( 0.40 0.20 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( -1.225 2.122 -1.951) 3.132 3.683 ( -6.381 11.053 1.946) 12.910 4.428 ( 3.138 -5.436 -8.095) 10.243 5.017 ( -1.929 3.341 -2.201) 4.441 5.294 ( 0.526 -0.911 4.883) 4.995 5.425 ( 1.061 -1.838 4.021) 4.547 21.809 ( -0.398 0.690 -4.977) 5.041 34.703 ( -2.418 4.188 2.424) 5.409 35.830 ( 5.390 -9.336 -2.433) 11.052 ======================= Grid point 789 (106/189) ======================= q-point: ( 0.27 0.27 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( 3.145 5.448 -1.540) 6.476 3.678 ( 6.996 12.117 2.507) 14.214 4.396 ( -1.967 -3.407 -7.177) 8.184 5.037 ( 1.208 2.092 -2.710) 3.630 5.239 ( 1.139 1.974 4.654) 5.182 5.447 ( -1.654 -2.865 3.725) 4.981 21.808 ( 0.425 0.737 -4.787) 4.862 34.723 ( 1.732 3.000 2.034) 4.017 35.814 ( -4.888 -8.467 -3.177) 10.280 ======================= Grid point 790 (107/189) ======================= q-point: ( 0.33 0.27 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( 0.670 2.461 -2.738) 3.742 3.879 ( -0.185 12.946 -0.415) 12.954 4.316 ( 0.646 -7.710 -6.125) 9.868 5.070 ( -0.304 2.407 -2.602) 3.557 5.277 ( 1.061 0.835 5.326) 5.494 5.396 ( -0.511 -2.522 4.231) 4.952 21.820 ( 0.017 0.575 -5.936) 5.964 34.779 ( -0.386 4.316 1.746) 4.672 35.677 ( 0.336 -8.503 -0.713) 8.539 ======================= Grid point 805 (108/189) ======================= q-point: ( 0.33 0.33 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.359 ( -0.000 -0.000 -3.216) 3.216 4.115 ( -0.000 -0.000 -11.783) 11.783 4.135 ( 0.000 0.000 4.742) 4.742 5.096 ( -0.000 -0.000 -2.800) 2.800 5.288 ( 0.000 0.000 5.646) 5.646 5.366 ( -0.000 -0.000 4.423) 4.423 21.826 ( -0.000 -0.000 -6.516) 6.516 34.832 ( -0.000 -0.000 1.364) 1.364 35.579 ( -0.000 -0.000 0.555) 0.555 ======================= Grid point 964 (109/189) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -0.000 0.000 23.349) 23.349 2.236 ( 0.000 0.000 23.349) 23.349 3.578 ( 0.000 -0.000 36.992) 36.992 4.718 ( 0.000 0.000 -11.213) 11.213 4.718 ( 0.000 0.000 -11.213) 11.213 6.500 ( 0.000 -0.000 -11.587) 11.587 22.304 ( 0.000 0.000 0.548) 0.548 34.972 ( 0.000 0.000 9.434) 9.434 34.972 ( 0.000 0.000 9.434) 9.434 ======================= Grid point 965 (110/189) ======================= q-point: ( 0.07 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 4.448 2.568 22.289) 22.873 2.301 ( 5.227 3.018 22.633) 23.424 3.624 ( 3.865 2.231 33.788) 34.081 4.723 ( 0.478 0.276 -10.820) 10.834 4.763 ( 3.625 2.093 -11.072) 11.837 6.407 ( -7.445 -4.298 -9.732) 12.985 22.241 ( -4.899 -2.829 1.767) 5.927 34.960 ( -1.014 -0.586 9.042) 9.117 35.101 ( 9.945 5.742 3.978) 12.153 ======================= Grid point 966 (111/189) ======================= q-point: ( 0.13 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 7.711 4.452 19.580) 21.510 2.465 ( 8.215 4.743 20.798) 22.859 3.759 ( 7.419 4.284 25.132) 26.552 4.740 ( 0.876 0.506 -9.701) 9.753 4.874 ( 5.383 3.108 -10.283) 12.016 6.182 ( -10.857 -6.268 -5.800) 13.813 22.101 ( -6.366 -3.676 3.391) 8.096 34.925 ( -1.915 -1.106 8.012) 8.311 35.377 ( 12.126 7.001 -6.114) 15.278 ======================= Grid point 967 (112/189) ======================= q-point: ( 0.20 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 9.282 5.359 16.177) 19.406 2.673 ( 9.169 5.293 17.830) 20.736 3.959 ( 9.005 5.199 13.460) 17.008 4.763 ( 1.095 0.632 -8.019) 8.118 5.002 ( 5.278 3.047 -8.040) 10.089 5.929 ( -9.856 -5.690 -2.000) 11.555 21.960 ( -5.310 -3.065 3.377) 6.999 34.871 ( -2.568 -1.482 6.703) 7.329 35.634 ( 9.271 5.352 -12.773) 16.665 ======================= Grid point 968 (113/189) ======================= q-point: ( 0.27 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.863 ( 9.236 5.333 12.846) 16.696 2.888 ( 8.816 5.090 13.489) 16.899 4.159 ( 7.473 4.314 1.441) 8.748 4.789 ( 1.065 0.615 -6.014) 6.138 5.118 ( 4.568 2.637 -3.629) 6.403 5.737 ( -6.205 -3.582 0.671) 7.196 21.855 ( -3.580 -2.067 2.026) 4.604 34.806 ( -2.826 -1.632 5.507) 6.401 35.814 ( 6.123 3.535 -14.295) 15.948 ======================= Grid point 969 (114/189) ======================= q-point: ( 0.33 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 7.816 4.512 10.014) 13.480 3.080 ( 7.193 4.153 8.226) 11.690 4.296 ( 4.039 2.332 -7.593) 8.911 4.812 ( 0.806 0.466 -3.976) 4.084 5.224 ( 4.521 2.610 1.632) 5.470 5.635 ( -2.737 -1.580 1.732) 3.604 21.789 ( -2.079 -1.200 0.283) 2.417 34.741 ( -2.579 -1.489 4.671) 5.539 35.932 ( 4.087 2.360 -12.256) 13.133 ======================= Grid point 970 (115/189) ======================= q-point: ( 0.40 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( 4.518 2.608 3.137) 6.087 3.223 ( 5.254 3.033 7.926) 9.982 4.358 ( 1.489 0.860 -10.982) 11.115 4.827 ( 0.451 0.260 -2.259) 2.318 5.331 ( 4.299 2.482 4.126) 6.455 5.590 ( -1.358 -0.784 2.148) 2.660 21.753 ( -1.022 -0.590 -1.174) 1.665 34.689 ( -1.813 -1.047 4.225) 4.716 36.011 ( 2.573 1.486 -8.972) 9.452 ======================= Grid point 971 (116/189) ======================= q-point: ( 0.47 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.291 ( 1.495 0.863 -0.116) 1.730 3.308 ( 1.858 1.073 6.798) 7.128 4.378 ( 0.365 0.211 -11.029) 11.037 4.833 ( 0.135 0.078 -1.253) 1.263 5.413 ( 2.201 1.271 3.845) 4.610 5.563 ( -0.876 -0.505 2.930) 3.099 21.738 ( -0.302 -0.174 -1.976) 2.007 34.659 ( -0.654 -0.377 4.059) 4.128 36.053 ( 0.913 0.527 -6.644) 6.727 ======================= Grid point 980 (117/189) ======================= q-point: ( 0.07 0.07 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 3.702 6.412 20.745) 22.026 2.421 ( 4.795 8.306 21.031) 23.115 3.714 ( 3.770 6.530 27.878) 28.880 4.736 ( 0.529 0.916 -10.080) 10.136 4.839 ( 2.889 5.004 -10.584) 12.058 6.249 ( -6.014 -10.417 -6.906) 13.870 22.141 ( -3.647 -6.317 3.081) 7.918 34.935 ( -1.032 -1.788 8.277) 8.531 35.300 ( 7.126 12.342 -3.474) 14.669 ======================= Grid point 981 (118/189) ======================= q-point: ( 0.13 0.07 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 6.692 6.099 18.125) 20.261 2.622 ( 6.887 9.949 18.194) 21.851 3.882 ( 6.620 7.384 17.851) 20.421 4.759 ( 0.731 1.378 -8.733) 8.872 4.953 ( 4.194 4.363 -8.988) 10.836 6.015 ( -8.036 -9.276 -3.259) 12.698 22.006 ( -4.416 -5.139 3.566) 7.657 34.888 ( -1.737 -2.350 6.991) 7.578 35.552 ( 7.855 9.229 -10.848) 16.265 ======================= Grid point 982 (119/189) ======================= q-point: ( 0.20 0.07 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( 8.383 5.175 14.520) 17.547 2.854 ( 6.866 10.760 14.692) 19.462 4.079 ( 7.156 6.074 6.213) 11.257 4.788 ( 0.643 1.722 -6.959) 7.198 5.068 ( 4.270 3.212 -5.503) 7.670 5.802 ( -6.502 -6.281 -0.211) 9.043 21.890 ( -3.529 -3.526 2.597) 5.624 34.828 ( -2.108 -2.539 5.644) 6.538 35.750 ( 5.891 5.469 -13.938) 16.090 ======================= Grid point 983 (120/189) ======================= q-point: ( 0.27 0.07 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( 8.476 4.056 10.296) 13.939 3.074 ( 5.396 10.518 10.912) 16.088 4.239 ( 5.227 3.117 -4.170) 7.377 4.815 ( 0.334 1.904 -4.981) 5.343 5.172 ( 4.281 2.612 -0.311) 5.024 5.666 ( -3.467 -3.196 1.456) 4.935 21.810 ( -2.253 -2.198 0.870) 3.266 34.766 ( -2.162 -2.132 4.612) 5.521 35.879 ( 4.309 2.407 -13.017) 13.921 ======================= Grid point 984 (121/189) ======================= q-point: ( 0.33 0.07 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( 6.872 2.608 6.069) 9.532 3.251 ( 2.941 9.294 7.301) 12.180 4.326 ( 2.782 0.551 -9.713) 10.118 4.837 ( -0.148 2.001 -3.172) 3.754 5.276 ( 4.521 2.448 3.591) 6.271 5.602 ( -1.421 -1.642 1.969) 2.931 21.763 ( -1.169 -1.302 -0.849) 1.944 34.712 ( -1.928 -1.166 4.033) 4.620 35.959 ( 3.591 -0.080 -9.962) 10.589 ======================= Grid point 985 (122/189) ======================= q-point: ( 0.40 0.07 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( 3.995 0.794 2.586) 4.825 3.363 ( -0.016 7.502 4.720) 8.864 4.361 ( 1.388 -0.542 -10.469) 10.575 4.850 ( -0.679 2.016 -1.901) 2.853 5.373 ( 3.698 1.599 4.312) 5.901 5.568 ( -0.833 -1.371 2.537) 3.001 21.739 ( -0.388 -0.746 -2.053) 2.219 34.676 ( -1.394 -0.003 3.808) 4.055 36.007 ( 3.023 -2.112 -6.938) 7.857 ======================= Grid point 986 (123/189) ======================= q-point: ( 0.47 0.07 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( 0.661 -1.145 1.137) 1.744 3.402 ( -3.217 5.571 3.838) 7.491 4.370 ( 0.580 -1.004 -10.110) 10.176 4.855 ( -1.098 1.902 -1.434) 2.623 5.420 ( 0.324 -0.561 3.800) 3.855 5.550 ( 0.402 -0.696 3.157) 3.258 21.732 ( 0.215 -0.372 -2.481) 2.518 34.663 ( -0.506 0.876 3.761) 3.895 36.023 ( 1.964 -3.401 -5.703) 6.924 ======================= Grid point 997 (124/189) ======================= q-point: ( 0.13 0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( 4.587 7.945 15.093) 17.662 2.849 ( 6.789 11.758 14.962) 20.204 4.044 ( 4.626 8.012 8.093) 12.292 4.793 ( 1.050 1.819 -7.398) 7.690 5.044 ( 2.548 4.413 -5.994) 7.867 5.829 ( -4.842 -8.386 -0.598) 9.702 21.904 ( -2.670 -4.624 2.751) 6.006 34.833 ( -1.684 -2.917 5.510) 6.458 35.725 ( 4.158 7.202 -13.458) 15.820 ======================= Grid point 998 (125/189) ======================= q-point: ( 0.20 0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 6.149 6.879 10.850) 14.242 3.088 ( 6.193 11.736 11.560) 17.599 4.190 ( 4.221 4.535 -1.655) 6.412 4.830 ( 0.713 2.320 -5.786) 6.274 5.133 ( 3.190 3.293 -1.254) 4.753 5.687 ( -3.406 -4.709 1.198) 5.934 21.822 ( -2.097 -3.014 1.081) 3.827 34.775 ( -1.621 -2.481 4.177) 5.122 35.841 ( 2.968 3.128 -12.839) 13.544 ======================= Grid point 999 (126/189) ======================= q-point: ( 0.27 0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( 6.005 5.419 6.334) 10.274 3.297 ( 3.998 10.992 7.983) 14.161 4.281 ( 2.872 1.026 -7.882) 8.451 4.864 ( 0.145 2.733 -4.114) 4.942 5.227 ( 3.849 2.836 3.052) 5.672 5.608 ( -1.683 -2.492 1.907) 3.561 21.768 ( -1.261 -1.882 -0.855) 2.421 34.729 ( -1.342 -1.190 3.373) 3.820 35.899 ( 2.374 -0.590 -9.984) 10.280 ======================= Grid point 1000 (127/189) ======================= q-point: ( 0.33 0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( 4.184 3.421 2.433) 5.927 3.447 ( 0.891 9.747 4.539) 10.789 4.322 ( 1.950 -0.777 -9.009) 9.251 4.890 ( -0.576 3.005 -2.857) 4.186 5.323 ( 3.862 2.042 4.687) 6.408 5.565 ( -0.836 -1.976 2.344) 3.178 21.737 ( -0.519 -1.188 -2.486) 2.804 34.704 ( -1.233 0.566 3.092) 3.377 35.920 ( 2.724 -3.821 -6.607) 8.104 ======================= Grid point 1001 (128/189) ======================= q-point: ( 0.40 0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( 1.382 1.267 0.064) 1.875 3.525 ( -2.496 8.169 2.314) 8.850 4.340 ( 1.321 -1.460 -7.969) 8.209 4.904 ( -1.344 3.036 -2.199) 3.982 5.394 ( 2.291 0.431 4.415) 4.993 5.535 ( -0.198 -1.801 2.997) 3.502 21.723 ( 0.075 -0.764 -3.406) 3.492 34.694 ( -1.295 1.885 3.068) 3.827 35.924 ( 3.385 -5.807 -4.387) 8.027 ======================= Grid point 1013 (129/189) ======================= q-point: ( 0.20 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 4.209 7.290 6.428) 10.591 3.320 ( 6.155 10.660 8.064) 14.716 4.258 ( 1.248 2.162 -7.014) 7.445 4.878 ( 1.330 2.304 -4.567) 5.286 5.206 ( 2.215 3.836 2.897) 5.293 5.610 ( -1.698 -2.942 1.885) 3.885 21.769 ( -1.236 -2.140 -0.900) 2.630 34.735 ( -0.739 -1.280 2.986) 3.331 35.874 ( 0.083 0.144 -9.816) 9.818 ======================= Grid point 1014 (130/189) ======================= q-point: ( 0.27 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( 3.745 5.173 2.348) 6.804 3.514 ( 3.545 9.981 3.970) 11.312 4.287 ( 1.110 -0.260 -7.697) 7.781 4.922 ( 0.572 2.815 -3.547) 4.564 5.287 ( 2.824 2.926 4.880) 6.352 5.560 ( -1.124 -2.263 2.323) 3.432 21.734 ( -0.704 -1.376 -2.859) 3.250 34.725 ( -0.191 0.897 2.403) 2.572 35.853 ( -0.037 -3.840 -6.115) 7.221 ======================= Grid point 1015 (131/189) ======================= q-point: ( 0.33 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.238 ( 1.919 2.804 -0.525) 3.438 3.643 ( -0.194 9.121 -0.022) 9.123 4.298 ( 1.312 -1.515 -5.326) 5.691 4.954 ( -0.458 3.089 -2.978) 4.315 5.359 ( 2.510 1.487 5.048) 5.830 5.521 ( -0.654 -2.327 2.881) 3.761 21.715 ( -0.167 -0.917 -4.287) 4.387 34.740 ( -0.670 2.964 2.283) 3.801 35.808 ( 1.599 -6.806 -3.147) 7.667 ======================= Grid point 1016 (132/189) ======================= q-point: ( 0.40 0.20 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.270 ( -0.525 0.910 -1.566) 1.886 3.688 ( -4.287 7.425 -1.806) 8.761 4.302 ( 1.211 -2.097 -3.824) 4.527 4.966 ( -1.620 2.806 -2.814) 4.291 5.393 ( 0.227 -0.393 4.770) 4.791 5.499 ( 0.934 -1.617 3.279) 3.773 21.709 ( 0.344 -0.596 -4.810) 4.858 34.751 ( -1.971 3.414 2.293) 4.560 35.785 ( 4.128 -7.149 -2.012) 8.497 ======================= Grid point 1030 (133/189) ======================= q-point: ( 0.27 0.27 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 1.967 3.407 -0.688) 3.994 3.696 ( 4.338 7.513 -1.405) 8.788 4.276 ( -0.402 -0.696 -3.875) 3.957 4.975 ( 1.305 2.261 -3.312) 4.217 5.343 ( 1.434 2.484 5.279) 6.007 5.514 ( -1.288 -2.230 2.886) 3.868 21.712 ( -0.481 -0.833 -4.647) 4.746 34.764 ( 1.526 2.643 1.905) 3.598 35.754 ( -3.037 -5.260 -2.602) 6.608 ======================= Grid point 1031 (134/189) ======================= q-point: ( 0.33 0.27 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 0.476 1.435 -2.278) 2.734 3.807 ( -0.269 6.458 -6.533) 9.190 4.262 ( 0.530 -1.848 0.829) 2.094 5.009 ( -0.145 2.110 -3.325) 3.941 5.384 ( 0.960 1.059 5.111) 5.307 5.474 ( -0.411 -2.074 3.426) 4.026 21.700 ( -0.030 -0.510 -5.704) 5.727 34.814 ( -0.232 3.760 1.697) 4.132 35.665 ( 0.517 -6.317 -0.472) 6.356 ======================= Grid point 1046 (135/189) ======================= q-point: ( 0.33 0.33 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( -0.000 -0.000 -2.836) 2.836 3.880 ( -0.000 -0.000 -11.214) 11.214 4.239 ( 0.000 0.000 5.413) 5.413 5.032 ( -0.000 -0.000 -3.531) 3.531 5.398 ( 0.000 0.000 5.126) 5.126 5.448 ( -0.000 -0.000 3.667) 3.667 21.695 ( -0.000 -0.000 -6.242) 6.242 34.861 ( -0.000 -0.000 1.399) 1.399 35.591 ( -0.000 -0.000 0.620) 0.620 ======================= Grid point 1205 (136/189) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 0.000 0.000 18.120) 18.120 2.659 ( 0.000 0.000 18.120) 18.120 4.253 ( -0.000 -0.000 29.411) 29.411 4.490 ( 0.000 -0.000 -10.863) 10.863 4.490 ( 0.000 0.000 -10.863) 10.863 6.243 ( 0.000 0.000 -13.576) 13.576 22.313 ( 0.000 0.000 0.394) 0.394 35.137 ( 0.000 0.000 6.663) 6.663 35.137 ( 0.000 0.000 6.663) 6.663 ======================= Grid point 1206 (137/189) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 2.950 1.703 17.337) 17.669 2.714 ( 4.469 2.580 17.851) 18.582 4.201 ( -3.276 -1.891 19.628) 19.989 4.504 ( 1.201 0.693 -10.407) 10.499 4.579 ( 6.341 3.661 -3.402) 8.073 6.182 ( -4.884 -2.819 -12.137) 13.383 22.267 ( -3.749 -2.164 0.895) 4.420 35.118 ( -1.574 -0.909 6.387) 6.641 35.185 ( 3.835 2.214 3.881) 5.888 ======================= Grid point 1207 (138/189) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( 5.273 3.044 15.269) 16.439 2.855 ( 7.044 4.067 17.387) 19.196 4.129 ( -2.613 -1.509 8.638) 9.150 4.545 ( 2.187 1.262 -9.142) 9.484 4.753 ( 8.035 4.639 1.130) 9.347 6.032 ( -7.323 -4.228 -8.584) 12.049 22.150 ( -5.741 -3.314 1.686) 6.840 35.065 ( -2.831 -1.634 5.663) 6.539 35.301 ( 5.597 3.232 -2.022) 6.772 ======================= Grid point 1208 (139/189) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( 6.589 3.804 12.559) 14.684 3.027 ( 7.137 4.121 16.872) 18.777 4.081 ( -1.414 -0.817 -1.951) 2.545 4.604 ( 2.768 1.598 -7.341) 8.007 4.947 ( 8.188 4.727 3.044) 9.932 5.861 ( -6.705 -3.871 -4.495) 8.953 22.011 ( -5.799 -3.348 1.776) 6.927 34.988 ( -3.536 -2.042 4.743) 6.258 35.438 ( 5.937 3.428 -6.896) 9.723 ======================= Grid point 1209 (140/189) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( 6.781 3.915 9.848) 12.581 3.176 ( 5.144 2.970 14.924) 16.063 4.064 ( 0.082 0.047 -10.017) 10.017 4.672 ( 2.833 1.636 -5.348) 6.269 5.133 ( 7.411 4.279 4.030) 9.459 5.729 ( -4.287 -2.475 -1.286) 5.115 21.885 ( -4.716 -2.723 1.056) 5.547 34.903 ( -3.595 -2.075 3.901) 5.696 35.581 ( 6.150 3.551 -8.752) 11.271 ======================= Grid point 1210 (141/189) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.248 ( 5.877 3.393 7.569) 10.166 3.263 ( 2.219 1.281 9.835) 10.163 4.087 ( 1.757 1.014 -12.214) 12.381 4.734 ( 2.394 1.382 -3.491) 4.452 5.292 ( 5.988 3.457 4.210) 8.095 5.657 ( -1.970 -1.137 0.497) 2.329 21.791 ( -3.263 -1.884 -0.015) 3.767 34.823 ( -3.045 -1.758 3.311) 4.830 35.727 ( 6.089 3.515 -7.946) 10.610 ======================= Grid point 1211 (142/189) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( 0.276 0.160 3.634) 3.648 3.366 ( 4.002 2.311 5.952) 7.535 4.137 ( 2.244 1.296 -10.247) 10.570 4.782 ( 1.575 0.909 -2.049) 2.740 5.412 ( 4.080 2.356 3.630) 5.947 5.627 ( -0.777 -0.449 1.413) 1.673 21.731 ( -1.856 -1.071 -0.956) 2.347 34.763 ( -2.022 -1.168 2.996) 3.799 35.858 ( 4.765 2.751 -5.977) 8.124 ======================= Grid point 1212 (143/189) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.288 ( -0.112 -0.065 -0.053) 0.140 3.431 ( 1.422 0.821 5.113) 5.370 4.178 ( 0.989 0.571 -8.397) 8.474 4.807 ( 0.546 0.315 -1.256) 1.405 5.481 ( 1.573 0.908 2.761) 3.305 5.614 ( -0.311 -0.179 2.106) 2.137 21.702 ( -0.596 -0.344 -1.482) 1.634 34.730 ( -0.707 -0.408 2.879) 2.992 35.939 ( 1.832 1.057 -4.479) 4.953 ======================= Grid point 1221 (144/189) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( 2.607 4.515 16.009) 16.837 2.814 ( 3.953 6.846 17.399) 19.111 4.146 ( -1.685 -2.919 11.503) 11.987 4.533 ( 1.184 2.051 -9.563) 9.852 4.702 ( 4.447 7.703 0.349) 8.902 6.077 ( -4.032 -6.984 -9.657) 12.582 22.186 ( -3.134 -5.429 1.514) 6.449 35.080 ( -1.578 -2.733 5.840) 6.639 35.268 ( 3.171 5.492 -0.343) 6.351 ======================= Grid point 1222 (145/189) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.873 ( 4.706 4.524 13.973) 15.423 2.977 ( 5.621 7.563 16.618) 19.103 4.093 ( -1.412 -1.763 1.739) 2.850 4.585 ( 1.940 2.622 -8.062) 8.697 4.876 ( 6.279 6.948 2.577) 9.713 5.919 ( -5.465 -6.318 -5.912) 10.234 22.060 ( -4.510 -5.275 1.841) 7.180 35.011 ( -2.441 -3.530 4.916) 6.526 35.394 ( 4.321 5.510 -5.318) 8.793 ======================= Grid point 1223 (146/189) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 5.950 3.480 11.864) 13.721 3.150 ( 4.782 7.552 14.854) 17.336 4.063 ( -0.397 -0.800 -7.280) 7.335 4.651 ( 2.194 2.923 -6.203) 7.199 5.057 ( 6.657 5.809 3.821) 9.625 5.773 ( -4.439 -4.341 -2.406) 6.659 21.930 ( -4.319 -4.409 1.375) 6.323 34.927 ( -2.630 -3.753 3.955) 6.053 35.528 ( 4.711 5.041 -8.143) 10.673 ======================= Grid point 1224 (147/189) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 5.874 1.554 9.865) 11.586 3.289 ( 2.313 7.082 10.511) 12.883 4.068 ( 1.226 0.465 -11.698) 11.771 4.719 ( 1.930 2.889 -4.344) 5.563 5.224 ( 6.073 4.459 4.338) 8.693 5.678 ( -2.440 -2.363 -0.128) 3.399 21.822 ( -3.267 -3.385 0.348) 4.717 34.846 ( -2.350 -3.171 3.233) 5.102 35.663 ( 5.200 4.103 -8.219) 10.556 ======================= Grid point 1225 (148/189) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 3.695 -0.537 6.660) 7.635 3.383 ( 0.805 6.329 5.255) 8.265 4.113 ( 2.310 1.756 -10.521) 10.913 4.775 ( 1.235 2.553 -2.786) 3.975 5.360 ( 4.802 3.000 4.088) 6.984 5.632 ( -0.906 -1.273 1.019) 1.866 21.746 ( -1.937 -2.480 -0.756) 3.237 34.782 ( -1.843 -1.935 2.839) 3.899 35.791 ( 5.296 2.343 -6.534) 8.731 ======================= Grid point 1226 (149/189) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( 1.303 -1.140 2.049) 2.682 3.449 ( 0.117 4.703 3.303) 5.748 4.170 ( 1.493 1.975 -7.921) 8.299 4.812 ( 0.270 2.020 -1.746) 2.684 5.452 ( 2.929 1.479 3.291) 4.648 5.612 ( -0.203 -0.991 1.762) 2.032 21.702 ( -0.628 -1.727 -1.551) 2.404 34.743 ( -1.179 -0.555 2.692) 2.991 35.888 ( 4.082 -0.098 -4.633) 6.175 ======================= Grid point 1227 (150/189) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.272 ( 0.639 -1.107 0.107) 1.283 3.476 ( -1.768 3.061 2.964) 4.613 4.195 ( -0.601 1.041 -6.877) 6.981 4.825 ( -0.809 1.402 -1.379) 2.126 5.487 ( 0.149 -0.258 2.714) 2.731 5.604 ( 0.425 -0.736 2.217) 2.375 21.687 ( 0.598 -1.036 -1.834) 2.190 34.729 ( -0.239 0.415 2.662) 2.704 35.925 ( 1.376 -2.384 -3.829) 4.716 ======================= Grid point 1238 (151/189) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( 3.043 5.271 12.542) 13.941 3.148 ( 5.000 8.660 14.674) 17.757 4.062 ( -0.646 -1.120 -6.033) 6.170 4.648 ( 1.959 3.393 -6.560) 7.641 5.026 ( 4.367 7.564 3.789) 9.520 5.791 ( -3.332 -5.772 -2.876) 7.259 21.946 ( -3.242 -5.616 1.453) 6.645 34.929 ( -2.434 -4.216 3.831) 6.195 35.513 ( 3.432 5.944 -7.659) 10.285 ======================= Grid point 1239 (152/189) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.083 ( 3.894 3.630 10.634) 11.892 3.314 ( 3.757 7.871 10.859) 13.928 4.055 ( 0.555 0.220 -10.738) 10.754 4.719 ( 1.921 3.570 -4.937) 6.388 5.178 ( 4.823 5.816 4.473) 8.781 5.692 ( -2.416 -3.425 -0.586) 4.232 21.837 ( -3.018 -4.477 0.469) 5.419 34.847 ( -1.997 -3.714 2.876) 5.104 35.631 ( 3.571 4.693 -7.900) 9.858 ======================= Grid point 1240 (153/189) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( 3.412 1.748 7.726) 8.625 3.433 ( 1.406 6.489 4.941) 8.277 4.092 ( 2.225 2.151 -9.700) 10.181 4.785 ( 1.337 3.433 -3.522) 5.097 5.311 ( 4.446 3.974 4.502) 7.472 5.634 ( -1.194 -1.979 0.676) 2.408 21.751 ( -2.115 -3.490 -0.778) 4.154 34.788 ( -1.241 -2.206 2.327) 3.439 35.732 ( 3.763 2.344 -6.405) 7.790 ======================= Grid point 1241 (154/189) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( 1.824 0.183 3.632) 4.068 3.504 ( -0.009 5.323 0.620) 5.359 4.164 ( 2.210 3.258 -6.035) 7.205 4.834 ( 0.406 3.045 -2.524) 3.976 5.413 ( 3.394 2.215 3.963) 5.668 5.603 ( -0.369 -1.576 1.400) 2.140 21.692 ( -0.923 -2.709 -1.870) 3.419 34.757 ( -0.859 -0.222 2.160) 2.336 35.809 ( 3.869 -0.852 -4.325) 5.866 ======================= Grid point 1242 (155/189) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 0.657 -0.471 0.519) 0.961 3.542 ( -1.263 4.198 -0.670) 4.435 4.219 ( 0.154 2.752 -3.790) 4.686 4.860 ( -0.696 2.504 -2.022) 3.294 5.473 ( 1.546 0.569 3.219) 3.616 5.586 ( 0.257 -1.521 2.014) 2.536 21.662 ( 0.337 -2.017 -2.493) 3.225 34.748 ( -0.887 1.207 2.162) 2.631 35.849 ( 3.280 -3.637 -2.892) 5.688 ======================= Grid point 1254 (156/189) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.156 ( 1.925 3.334 8.002) 8.879 3.455 ( 3.278 5.678 4.731) 8.085 4.083 ( 1.544 2.674 -9.183) 9.689 4.792 ( 1.950 3.377 -3.831) 5.466 5.291 ( 2.965 5.136 4.682) 7.556 5.635 ( -1.317 -2.281 0.534) 2.687 21.751 ( -2.221 -3.848 -0.814) 4.517 34.786 ( -1.178 -2.040 2.035) 3.113 35.711 ( 1.722 2.983 -6.229) 7.117 ======================= Grid point 1255 (157/189) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( 1.511 1.528 4.226) 4.741 3.545 ( 1.258 4.498 -1.289) 4.845 4.159 ( 2.624 4.239 -4.240) 6.545 4.853 ( 1.161 3.126 -3.088) 4.545 5.385 ( 2.741 3.174 4.419) 6.093 5.596 ( -0.787 -1.798 1.180) 2.290 21.683 ( -1.458 -3.053 -2.138) 4.002 34.767 ( -0.111 0.293 1.654) 1.684 35.750 ( 1.463 -0.649 -3.929) 4.242 ======================= Grid point 1256 (158/189) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( 0.642 0.370 0.710) 1.026 3.598 ( -0.149 3.818 -4.042) 5.563 4.242 ( 1.349 4.034 -0.563) 4.291 4.894 ( 0.042 2.731 -2.754) 3.879 5.451 ( 1.935 1.470 3.855) 4.557 5.568 ( -0.252 -1.866 1.738) 2.563 21.639 ( -0.326 -2.366 -3.120) 3.930 34.780 ( -0.328 2.395 1.605) 2.902 35.755 ( 2.144 -4.141 -2.009) 5.077 ======================= Grid point 1257 (159/189) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( 0.051 -0.089 -0.666) 0.674 3.616 ( -1.705 2.953 -4.637) 5.756 4.276 ( -1.484 2.570 0.627) 3.033 4.909 ( -1.227 2.125 -2.684) 3.636 5.477 ( 0.019 -0.033 3.439) 3.439 5.554 ( 0.869 -1.504 2.119) 2.740 21.624 ( 0.954 -1.653 -3.481) 3.970 34.791 ( -1.618 2.802 1.627) 3.621 35.752 ( 3.123 -5.409 -1.266) 6.373 ======================= Grid point 1271 (160/189) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 0.467 0.809 0.771) 1.211 3.619 ( 1.603 2.777 -5.475) 6.345 4.251 ( 2.443 4.232 0.851) 4.960 4.909 ( 1.282 2.221 -3.074) 4.003 5.440 ( 1.285 2.225 4.123) 4.858 5.560 ( -0.968 -1.677 1.632) 2.533 21.629 ( -1.215 -2.105 -3.375) 4.159 34.797 ( 1.386 2.401 1.340) 3.079 35.711 ( -1.619 -2.804 -1.625) 3.623 ======================= Grid point 1272 (161/189) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.246 ( 0.123 0.218 -1.248) 1.273 3.659 ( -0.047 2.090 -7.137) 7.437 4.315 ( 0.390 2.789 3.458) 4.459 4.941 ( -0.014 1.695 -3.257) 3.672 5.475 ( 0.701 0.931 3.698) 3.877 5.531 ( -0.222 -1.622 2.138) 2.693 21.599 ( -0.065 -1.396 -4.111) 4.342 34.844 ( -0.101 3.367 1.233) 3.587 35.658 ( 0.644 -4.633 -0.222) 4.683 ======================= Grid point 1287 (162/189) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.249 ( -0.000 -0.000 -1.907) 1.907 3.680 ( -0.000 -0.000 -8.184) 8.184 4.345 ( -0.000 -0.000 4.894) 4.894 4.959 ( -0.000 -0.000 -3.533) 3.533 5.487 ( 0.000 0.000 3.539) 3.539 5.510 ( -0.000 -0.000 2.416) 2.416 21.585 ( -0.000 -0.000 -4.487) 4.487 34.886 ( -0.000 -0.000 1.057) 1.057 35.603 ( -0.000 -0.000 0.495) 0.495 ======================= Grid point 1446 (163/189) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( 0.000 0.000 7.687) 7.687 2.931 ( 0.000 0.000 7.687) 7.687 4.315 ( 0.000 0.000 -5.275) 5.275 4.315 ( 0.000 -0.000 -5.275) 5.275 4.711 ( 0.000 0.000 13.770) 13.770 5.999 ( 0.000 0.000 -8.389) 8.389 22.319 ( 0.000 0.000 0.143) 0.143 35.230 ( 0.000 0.000 2.399) 2.399 35.230 ( 0.000 0.000 2.399) 2.399 ======================= Grid point 1447 (164/189) ======================= q-point: ( 0.07 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 1.939 1.120 7.309) 7.644 2.984 ( 4.362 2.519 7.705) 9.205 4.265 ( -4.101 -2.367 -3.627) 5.964 4.338 ( 1.876 1.083 -4.995) 5.445 4.760 ( 3.984 2.300 10.867) 11.801 5.964 ( -2.897 -1.672 -7.537) 8.246 22.278 ( -3.305 -1.908 0.280) 3.827 35.207 ( -1.888 -1.090 2.300) 3.169 35.242 ( 1.021 0.590 1.527) 1.929 ======================= Grid point 1448 (165/189) ======================= q-point: ( 0.13 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( 3.609 2.084 6.321) 7.571 3.126 ( 7.379 4.260 8.076) 11.740 4.133 ( -6.784 -3.917 -3.194) 8.459 4.401 ( 3.349 1.933 -4.253) 5.748 4.886 ( 6.387 3.687 6.828) 10.051 5.875 ( -4.308 -2.487 -5.420) 7.356 22.172 ( -5.444 -3.143 0.509) 6.307 35.144 ( -3.344 -1.931 2.040) 4.367 35.279 ( 2.167 1.251 -0.417) 2.537 ======================= Grid point 1449 (166/189) ======================= q-point: ( 0.20 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( 4.751 2.743 5.063) 7.466 3.316 ( 8.230 4.752 9.875) 13.705 3.958 ( -7.600 -4.388 -6.597) 10.979 4.491 ( 4.139 2.390 -3.277) 5.795 5.050 ( 7.238 4.179 4.337) 9.416 5.775 ( -3.891 -2.246 -3.024) 5.415 22.034 ( -5.994 -3.461 0.544) 6.943 35.055 ( -4.080 -2.356 1.709) 5.012 35.348 ( 3.834 2.214 -2.159) 4.926 ======================= Grid point 1450 (167/189) ======================= q-point: ( 0.27 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 5.144 2.970 3.857) 7.082 3.479 ( 4.158 2.401 14.693) 15.457 3.810 ( -3.449 -1.992 -13.840) 14.402 4.590 ( 4.157 2.400 -2.295) 5.321 5.217 ( 6.755 3.900 2.940) 8.336 5.699 ( -2.444 -1.411 -1.184) 3.061 21.899 ( -5.273 -3.044 0.315) 6.096 34.957 ( -4.027 -2.325 1.407) 4.858 35.463 ( 5.860 3.383 -2.925) 7.372 ======================= Grid point 1451 (168/189) ======================= q-point: ( 0.33 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.356 ( 4.640 2.679 2.895) 6.090 3.459 ( -4.365 -2.520 8.335) 9.740 3.850 ( 5.280 3.048 -9.547) 11.328 4.682 ( 3.481 2.010 -1.461) 4.277 5.362 ( 5.330 3.077 2.066) 6.492 5.659 ( -1.023 -0.591 -0.109) 1.187 21.790 ( -3.879 -2.239 -0.046) 4.479 34.870 ( -3.308 -1.910 1.194) 4.002 35.619 ( 7.012 4.048 -2.732) 8.545 ======================= Grid point 1452 (169/189) ======================= q-point: ( 0.40 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.353 ( -3.897 -2.250 2.129) 4.978 3.451 ( 3.242 1.872 2.248) 4.366 3.978 ( 4.785 2.763 -4.670) 7.234 4.751 ( 2.291 1.323 -0.862) 2.782 5.465 ( 3.374 1.948 1.422) 4.148 5.646 ( -0.214 -0.124 0.461) 0.523 21.717 ( -2.297 -1.326 -0.369) 2.678 34.805 ( -2.140 -1.236 1.081) 2.697 35.776 ( 5.896 3.404 -2.083) 7.120 ======================= Grid point 1453 (170/189) ======================= q-point: ( 0.47 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( -1.396 -0.806 0.060) 1.613 3.504 ( 1.166 0.673 1.926) 2.350 4.058 ( 1.774 1.024 -3.217) 3.814 4.788 ( 0.797 0.460 -0.549) 1.071 5.519 ( 1.159 0.669 0.985) 1.662 5.644 ( -0.001 -0.000 0.780) 0.780 21.681 ( -0.753 -0.434 -0.550) 1.029 34.770 ( -0.737 -0.425 1.039) 1.343 35.877 ( 2.318 1.339 -1.571) 3.104 ======================= Grid point 1462 (171/189) ======================= q-point: ( 0.07 0.07 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( 1.777 3.077 6.640) 7.531 3.083 ( 3.978 6.889 7.885) 11.201 4.174 ( -3.611 -6.254 -2.963) 7.806 4.382 ( 1.790 3.100 -4.484) 5.737 4.847 ( 3.382 5.858 7.779) 10.308 5.901 ( -2.381 -4.123 -6.059) 7.706 22.205 ( -2.909 -5.039 0.457) 5.836 35.161 ( -1.894 -3.280 2.095) 4.328 35.269 ( 1.187 2.056 0.160) 2.379 ======================= Grid point 1463 (172/189) ======================= q-point: ( 0.13 0.07 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( 3.377 3.398 5.600) 7.370 3.252 ( 6.208 7.745 8.861) 13.306 4.021 ( -5.719 -6.734 -4.942) 10.123 4.460 ( 2.949 3.749 -3.635) 5.997 4.988 ( 5.379 6.023 5.084) 9.542 5.808 ( -3.190 -3.708 -3.846) 6.223 22.083 ( -4.525 -5.306 0.561) 6.996 35.079 ( -2.831 -4.230 1.752) 5.383 35.326 ( 2.249 3.365 -1.556) 4.336 ======================= Grid point 1464 (173/189) ======================= q-point: ( 0.20 0.07 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( 4.483 3.215 4.598) 7.182 3.438 ( 5.433 6.693 12.247) 14.977 3.855 ( -5.082 -5.069 -10.745) 12.922 4.557 ( 3.347 3.935 -2.687) 5.822 5.149 ( 6.000 5.347 3.441) 8.742 5.724 ( -2.547 -2.575 -1.831) 4.059 21.947 ( -4.688 -4.828 0.418) 6.743 34.982 ( -2.896 -4.480 1.405) 5.516 35.420 ( 3.760 4.595 -2.641) 6.499 ======================= Grid point 1465 (174/189) ======================= q-point: ( 0.27 0.07 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.295 ( 4.735 2.418 4.149) 6.744 3.507 ( -2.565 -0.525 10.890) 11.201 3.813 ( 2.809 3.297 -12.221) 12.966 4.653 ( 3.025 3.627 -1.827) 5.063 5.301 ( 5.449 4.143 2.445) 7.269 5.669 ( -1.308 -1.485 -0.506) 2.042 21.826 ( -3.785 -4.001 0.077) 5.508 34.891 ( -2.422 -3.788 1.152) 4.641 35.552 ( 5.448 4.900 -2.780) 7.837 ======================= Grid point 1466 (175/189) ======================= q-point: ( 0.33 0.07 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.368 ( 0.285 -2.157 5.864) 6.255 3.438 ( -0.690 1.230 -0.352) 1.454 3.944 ( 4.371 6.126 -5.086) 9.084 4.734 ( 2.136 2.929 -1.160) 3.806 5.422 ( 4.079 2.719 1.751) 5.205 5.644 ( -0.256 -0.892 0.213) 0.952 21.735 ( -2.340 -3.117 -0.302) 3.909 34.822 ( -1.773 -2.384 1.018) 3.141 35.702 ( 6.107 3.620 -2.256) 7.449 ======================= Grid point 1467 (176/189) ======================= q-point: ( 0.40 0.07 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.304 ( -1.992 -2.253 1.196) 3.237 3.487 ( 1.844 1.551 0.644) 2.494 4.060 ( 1.743 5.141 -2.785) 6.101 4.786 ( 0.863 2.022 -0.741) 2.320 5.499 ( 2.213 1.284 1.216) 2.833 5.637 ( 0.291 -0.772 0.629) 1.037 21.680 ( -0.747 -2.269 -0.578) 2.457 34.780 ( -1.048 -0.874 0.969) 1.674 35.825 ( 4.613 1.000 -1.615) 4.989 ======================= Grid point 1468 (177/189) ======================= q-point: ( 0.47 0.07 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.274 ( 0.346 -0.599 0.069) 0.696 3.513 ( -0.121 0.210 0.796) 0.832 4.103 ( -1.859 3.219 -2.247) 4.344 4.804 ( -0.630 1.090 -0.598) 1.394 5.525 ( 0.045 -0.077 0.967) 0.971 5.636 ( 0.455 -0.788 0.812) 1.220 21.661 ( 0.815 -1.411 -0.677) 1.765 34.767 ( -0.085 0.148 0.959) 0.974 35.873 ( 1.045 -1.810 -1.339) 2.482 ======================= Grid point 1479 (178/189) ======================= q-point: ( 0.13 0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( 2.512 4.352 4.935) 7.043 3.425 ( 4.887 8.464 11.267) 14.915 3.875 ( -3.935 -6.816 -9.609) 12.420 4.548 ( 2.707 4.688 -2.837) 6.111 5.122 ( 3.974 6.882 3.672) 8.754 5.733 ( -1.969 -3.410 -2.103) 4.464 21.964 ( -3.509 -6.078 0.442) 7.032 34.982 ( -2.866 -4.964 1.347) 5.888 35.413 ( 2.858 4.951 -2.439) 6.215 ======================= Grid point 1480 (179/189) ======================= q-point: ( 0.20 0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( 3.371 3.477 4.887) 6.880 3.535 ( -0.405 0.686 11.343) 11.371 3.807 ( 1.459 2.391 -12.751) 13.055 4.645 ( 2.740 4.515 -2.072) 5.673 5.261 ( 4.384 5.417 2.727) 7.484 5.674 ( -1.415 -2.157 -0.793) 2.698 21.843 ( -3.489 -5.231 0.116) 6.289 34.887 ( -2.193 -4.415 1.006) 5.032 35.525 ( 3.706 5.324 -2.625) 6.998 ======================= Grid point 1481 (180/189) ======================= q-point: ( 0.27 0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.332 ( 2.248 0.814 6.776) 7.186 3.470 ( -2.623 -1.859 -1.449) 3.526 3.939 ( 4.639 8.145 -4.344) 10.331 4.732 ( 2.095 3.908 -1.464) 4.669 5.382 ( 3.886 3.707 2.077) 5.758 5.639 ( -0.583 -1.449 -0.033) 1.563 21.739 ( -2.570 -4.358 -0.313) 5.069 34.820 ( -1.158 -2.780 0.820) 3.121 35.646 ( 4.390 3.847 -2.179) 6.231 ======================= Grid point 1482 (181/189) ======================= q-point: ( 0.33 0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( -1.744 -2.805 3.405) 4.744 3.475 ( 1.580 2.014 -2.513) 3.587 4.091 ( 2.609 7.824 -1.513) 8.385 4.796 ( 1.034 3.026 -1.062) 3.370 5.471 ( 2.694 2.061 1.568) 3.736 5.621 ( 0.125 -1.334 0.403) 1.399 21.665 ( -1.136 -3.549 -0.696) 3.791 34.787 ( -0.630 -0.664 0.770) 1.196 35.750 ( 4.429 0.745 -1.489) 4.731 ======================= Grid point 1483 (182/189) ======================= q-point: ( 0.40 0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( -0.553 -1.522 0.554) 1.711 3.515 ( 0.615 1.199 -1.255) 1.841 4.179 ( -0.954 6.171 -0.672) 6.281 4.829 ( -0.259 2.093 -0.870) 2.281 5.518 ( 0.997 0.628 1.171) 1.661 5.614 ( 0.613 -1.416 0.711) 1.699 21.627 ( 0.491 -2.720 -0.915) 2.911 34.778 ( -0.651 0.827 0.776) 1.308 35.810 ( 3.198 -2.443 -0.999) 4.147 ======================= Grid point 1495 (183/189) ======================= q-point: ( 0.20 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.315 ( 1.311 2.271 6.875) 7.358 3.484 ( -1.858 -3.219 -1.816) 4.136 3.941 ( 5.034 8.719 -3.868) 10.785 4.734 ( 2.345 4.062 -1.589) 4.952 5.366 ( 2.724 4.719 2.218) 5.883 5.636 ( -0.909 -1.574 -0.138) 1.823 21.739 ( -2.752 -4.767 -0.327) 5.515 34.814 ( -1.415 -2.451 0.710) 2.918 35.626 ( 2.530 4.381 -2.104) 5.479 ======================= Grid point 1496 (184/189) ======================= q-point: ( 0.27 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( -1.343 -2.438 5.006) 5.728 3.471 ( 1.092 1.816 -4.862) 5.304 4.117 ( 4.152 8.692 -0.548) 9.649 4.807 ( 1.500 3.241 -1.307) 3.803 5.451 ( 2.336 2.922 1.840) 4.169 5.609 ( -0.452 -1.472 0.224) 1.556 21.652 ( -1.870 -3.978 -0.794) 4.466 34.790 ( -0.049 -0.027 0.584) 0.586 35.697 ( 2.227 1.033 -1.336) 2.795 ======================= Grid point 1497 (185/189) ======================= q-point: ( 0.33 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( -1.045 -1.966 1.025) 2.451 3.517 ( 1.055 1.979 -2.883) 3.653 4.249 ( 1.155 7.286 0.597) 7.401 4.852 ( 0.366 2.347 -1.211) 2.667 5.506 ( 1.380 1.385 1.498) 2.464 5.590 ( 0.149 -1.648 0.507) 1.730 21.595 ( -0.410 -3.175 -1.142) 3.399 34.802 ( -0.128 2.093 0.575) 2.174 35.728 ( 2.414 -2.702 -0.680) 3.687 ======================= Grid point 1498 (186/189) ======================= q-point: ( 0.40 0.20 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( 0.448 -0.776 0.017) 0.897 3.537 ( -0.542 0.938 -2.440) 2.670 4.298 ( -2.939 5.090 0.908) 5.947 4.867 ( -0.886 1.535 -1.205) 2.143 5.526 ( -0.119 0.206 1.268) 1.290 5.582 ( 0.880 -1.524 0.712) 1.898 21.575 ( 1.297 -2.247 -1.270) 2.889 34.814 ( -1.426 2.471 0.587) 2.912 35.734 ( 2.573 -4.457 -0.424) 5.164 ======================= Grid point 1512 (187/189) ======================= q-point: ( 0.27 0.27 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( -1.200 -2.079 1.211) 2.689 3.517 ( 1.284 2.224 -3.481) 4.326 4.278 ( 3.809 6.598 1.077) 7.694 4.861 ( 1.178 2.041 -1.372) 2.727 5.500 ( 1.105 1.914 1.672) 2.772 5.580 ( -0.768 -1.330 0.389) 1.585 21.582 ( -1.624 -2.812 -1.234) 3.474 34.816 ( 1.321 2.289 0.481) 2.686 35.690 ( -0.864 -1.496 -0.543) 1.811 ======================= Grid point 1513 (188/189) ======================= q-point: ( 0.33 0.27 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 1463 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.232 ( -0.287 -0.945 -0.272) 1.024 3.551 ( 0.307 1.285 -2.987) 3.266 4.373 ( 0.284 4.488 1.788) 4.839 4.889 ( 0.073 1.249 -1.531) 1.978 5.528 ( 0.411 0.737 1.448) 1.676 5.558 ( 0.020 -1.298 0.620) 1.439 21.542 ( -0.084 -1.892 -1.497) 2.414 34.862 ( -0.025 3.172 0.451) 3.204 35.655 ( 0.708 -3.733 -0.058) 3.800 ======================= Grid point 1528 (189/189) ======================= q-point: ( 0.33 0.33 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 4.63e-04 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.222 ( -0.000 -0.000 -0.668) 0.668 3.565 ( -0.000 -0.000 -3.019) 3.019 4.421 ( -0.000 -0.000 2.216) 2.216 4.902 ( -0.000 -0.000 -1.720) 1.720 5.536 ( 0.000 0.000 1.260) 1.260 5.543 ( -0.000 -0.000 0.843) 0.843 21.522 ( -0.000 -0.000 -1.632) 1.632 34.901 ( -0.000 -0.000 0.394) 0.394 35.610 ( -0.000 -0.000 0.189) 0.189 =================== 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 3/26325 10.0 4062.826 4062.826 2458.908 -0.000 -0.000 0.000 3/26325 20.0 1398.521 1398.521 1217.567 -0.000 -0.000 0.000 3/26325 30.0 469.021 469.021 415.290 -0.000 -0.000 0.000 3/26325 40.0 237.163 237.163 213.511 -0.000 -0.000 0.000 3/26325 50.0 159.835 159.835 146.236 -0.000 -0.000 0.000 3/26325 60.0 123.944 123.944 114.798 -0.000 -0.000 0.000 3/26325 70.0 103.113 103.113 96.477 -0.000 -0.000 0.000 3/26325 80.0 89.201 89.201 84.650 -0.000 -0.000 0.000 3/26325 90.0 79.054 79.054 77.443 -0.000 -0.000 0.000 3/26325 100.0 71.217 71.217 74.894 -0.000 -0.000 0.000 3/26325 110.0 64.924 64.924 77.873 -0.000 -0.000 0.000 3/26325 120.0 59.728 59.728 87.463 -0.000 -0.000 0.000 3/26325 130.0 55.347 55.347 104.567 -0.000 -0.000 0.000 3/26325 140.0 51.592 51.592 129.704 -0.000 -0.000 0.000 3/26325 150.0 48.331 48.331 162.943 -0.000 -0.000 0.000 3/26325 160.0 45.467 45.467 203.943 -0.000 -0.000 0.000 3/26325 170.0 42.929 42.929 252.041 -0.000 -0.000 0.000 3/26325 180.0 40.662 40.662 306.358 -0.000 -0.000 0.000 3/26325 190.0 38.622 38.622 365.896 -0.000 -0.000 0.000 3/26325 200.0 36.774 36.774 429.622 -0.000 -0.000 0.000 3/26325 210.0 35.093 35.093 496.530 -0.000 -0.000 0.000 3/26325 220.0 33.556 33.556 565.679 -0.000 -0.000 0.000 3/26325 230.0 32.143 32.143 636.222 -0.000 -0.000 0.000 3/26325 240.0 30.841 30.841 707.416 -0.000 -0.000 0.000 3/26325 250.0 29.637 29.637 778.623 -0.000 -0.000 0.000 3/26325 260.0 28.520 28.520 849.311 -0.000 -0.000 0.000 3/26325 270.0 27.481 27.481 919.042 -0.000 -0.000 0.000 3/26325 280.0 26.511 26.511 987.468 -0.000 -0.000 0.000 3/26325 290.0 25.606 25.606 1054.314 -0.000 -0.000 0.000 3/26325 300.0 24.758 24.758 1119.372 -0.000 -0.000 0.000 3/26325 310.0 23.962 23.962 1182.493 -0.000 -0.000 0.000 3/26325 320.0 23.214 23.214 1243.571 -0.000 -0.000 0.000 3/26325 330.0 22.510 22.510 1302.542 -0.000 -0.000 0.000 3/26325 340.0 21.846 21.846 1359.374 -0.000 -0.000 0.000 3/26325 350.0 21.220 21.220 1414.061 -0.000 -0.000 0.000 3/26325 360.0 20.627 20.627 1466.616 -0.000 -0.000 0.000 3/26325 370.0 20.067 20.067 1517.070 -0.000 -0.000 0.000 3/26325 380.0 19.535 19.535 1565.467 -0.000 -0.000 0.000 3/26325 390.0 19.030 19.030 1611.858 -0.000 -0.000 0.000 3/26325 400.0 18.551 18.551 1656.304 -0.000 -0.000 0.000 3/26325 410.0 18.095 18.095 1698.869 -0.000 -0.000 0.000 3/26325 420.0 17.661 17.661 1739.622 -0.000 -0.000 0.000 3/26325 430.0 17.247 17.247 1778.630 -0.000 -0.000 0.000 3/26325 440.0 16.852 16.852 1815.966 -0.000 -0.000 0.000 3/26325 450.0 16.475 16.475 1851.698 -0.000 -0.000 0.000 3/26325 460.0 16.115 16.115 1885.897 -0.000 -0.000 0.000 3/26325 470.0 15.770 15.770 1918.630 -0.000 -0.000 0.000 3/26325 480.0 15.439 15.439 1949.965 -0.000 -0.000 0.000 3/26325 490.0 15.123 15.123 1979.964 -0.000 -0.000 0.000 3/26325 500.0 14.819 14.819 2008.691 -0.000 -0.000 0.000 3/26325 510.0 14.527 14.527 2036.206 -0.000 -0.000 0.000 3/26325 520.0 14.247 14.247 2062.566 -0.000 -0.000 0.000 3/26325 530.0 13.978 13.978 2087.826 -0.000 -0.000 0.000 3/26325 540.0 13.718 13.718 2112.039 -0.000 -0.000 0.000 3/26325 550.0 13.469 13.469 2135.255 -0.000 -0.000 0.000 3/26325 560.0 13.228 13.228 2157.523 -0.000 -0.000 0.000 3/26325 570.0 12.996 12.996 2178.887 -0.000 -0.000 0.000 3/26325 580.0 12.772 12.772 2199.392 -0.000 -0.000 0.000 3/26325 590.0 12.556 12.556 2219.078 -0.000 -0.000 0.000 3/26325 600.0 12.347 12.347 2237.984 -0.000 -0.000 0.000 3/26325 610.0 12.146 12.146 2256.148 -0.000 -0.000 0.000 3/26325 620.0 11.950 11.950 2273.606 -0.000 -0.000 0.000 3/26325 630.0 11.762 11.762 2290.389 -0.000 -0.000 0.000 3/26325 640.0 11.579 11.579 2306.530 -0.000 -0.000 0.000 3/26325 650.0 11.402 11.402 2322.060 -0.000 -0.000 0.000 3/26325 660.0 11.230 11.230 2337.006 -0.000 -0.000 0.000 3/26325 670.0 11.064 11.064 2351.396 -0.000 -0.000 0.000 3/26325 680.0 10.902 10.902 2365.255 -0.000 -0.000 0.000 3/26325 690.0 10.745 10.745 2378.607 -0.000 -0.000 0.000 3/26325 700.0 10.593 10.593 2391.475 -0.000 -0.000 0.000 3/26325 710.0 10.445 10.445 2403.882 -0.000 -0.000 0.000 3/26325 720.0 10.302 10.302 2415.847 -0.000 -0.000 0.000 3/26325 730.0 10.162 10.162 2427.391 -0.000 -0.000 0.000 3/26325 740.0 10.026 10.026 2438.532 -0.000 -0.000 0.000 3/26325 750.0 9.894 9.894 2449.288 -0.000 -0.000 0.000 3/26325 760.0 9.766 9.766 2459.675 -0.000 -0.000 0.000 3/26325 770.0 9.640 9.640 2469.709 -0.000 -0.000 0.000 3/26325 780.0 9.518 9.518 2479.406 -0.000 -0.000 0.000 3/26325 790.0 9.400 9.400 2488.780 -0.000 -0.000 0.000 3/26325 800.0 9.284 9.284 2497.844 -0.000 -0.000 0.000 3/26325 810.0 9.171 9.171 2506.611 -0.000 -0.000 0.000 3/26325 820.0 9.061 9.061 2515.094 -0.000 -0.000 0.000 3/26325 830.0 8.953 8.953 2523.305 -0.000 -0.000 0.000 3/26325 840.0 8.848 8.848 2531.253 -0.000 -0.000 0.000 3/26325 850.0 8.746 8.746 2538.951 -0.000 -0.000 0.000 3/26325 860.0 8.646 8.646 2546.408 -0.000 -0.000 0.000 3/26325 870.0 8.548 8.548 2553.634 -0.000 -0.000 0.000 3/26325 880.0 8.453 8.453 2560.638 -0.000 -0.000 0.000 3/26325 890.0 8.359 8.359 2567.429 -0.000 -0.000 0.000 3/26325 900.0 8.268 8.268 2574.014 -0.000 -0.000 0.000 3/26325 910.0 8.179 8.179 2580.403 -0.000 -0.000 0.000 3/26325 920.0 8.092 8.092 2586.602 -0.000 -0.000 0.000 3/26325 930.0 8.006 8.006 2592.618 -0.000 -0.000 0.000 3/26325 940.0 7.923 7.923 2598.459 -0.000 -0.000 0.000 3/26325 950.0 7.841 7.841 2604.131 -0.000 -0.000 0.000 3/26325 960.0 7.761 7.761 2609.641 -0.000 -0.000 0.000 3/26325 970.0 7.682 7.682 2614.994 -0.000 -0.000 0.000 3/26325 980.0 7.606 7.606 2620.196 -0.000 -0.000 0.000 3/26325 990.0 7.530 7.530 2625.253 -0.000 -0.000 0.000 3/26325 1000.0 7.457 7.457 2630.169 -0.000 -0.000 0.000 3/26325 Thermal conductivity related properties were written into "kappa-m151513.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:43:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|