----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:33:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.789322167735202 0.000000000000000 0.000000000000000 b -1.894661083867601 3.281649260382202 0.000000000000000 c 0.000000000000000 0.000000000000000 3.846522940000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *2 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 *3 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.789322167735202 0.000000000000000 0.000000000000000 b -1.894661083867601 3.281649260382202 0.000000000000000 c 0.000000000000000 0.000000000000000 3.846522940000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 *2 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 2 *3 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.157288670940808 0.000000000000000 0.000000000000000 b -7.578644335470404 13.126597041528807 0.000000000000000 c 0.000000000000000 0.000000000000000 11.539568820000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 6 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 1 7 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 8 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 1 9 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 10 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 11 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 12 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 13 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 14 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 1 15 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.33333333333333 1.008 > 1 18 H 0.25000000000000 0.00000000000000 0.33333333333333 1.008 > 1 19 H 0.50000000000000 0.00000000000000 0.33333333333333 1.008 > 1 20 H 0.75000000000000 0.00000000000000 0.33333333333333 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.33333333333333 1.008 > 1 22 H 0.25000000000000 0.25000000000000 0.33333333333333 1.008 > 1 23 H 0.50000000000000 0.25000000000000 0.33333333333333 1.008 > 1 24 H 0.75000000000000 0.25000000000000 0.33333333333333 1.008 > 1 25 H 0.00000000000000 0.50000000000000 0.33333333333333 1.008 > 1 26 H 0.25000000000000 0.50000000000000 0.33333333333333 1.008 > 1 27 H 0.50000000000000 0.50000000000000 0.33333333333333 1.008 > 1 28 H 0.75000000000000 0.50000000000000 0.33333333333333 1.008 > 1 29 H 0.00000000000000 0.75000000000000 0.33333333333333 1.008 > 1 30 H 0.25000000000000 0.75000000000000 0.33333333333333 1.008 > 1 31 H 0.50000000000000 0.75000000000000 0.33333333333333 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.33333333333333 1.008 > 1 33 H 0.00000000000000 0.00000000000000 0.66666666666667 1.008 > 1 34 H 0.25000000000000 0.00000000000000 0.66666666666667 1.008 > 1 35 H 0.50000000000000 0.00000000000000 0.66666666666667 1.008 > 1 36 H 0.75000000000000 0.00000000000000 0.66666666666667 1.008 > 1 37 H 0.00000000000000 0.25000000000000 0.66666666666667 1.008 > 1 38 H 0.25000000000000 0.25000000000000 0.66666666666667 1.008 > 1 39 H 0.50000000000000 0.25000000000000 0.66666666666667 1.008 > 1 40 H 0.75000000000000 0.25000000000000 0.66666666666667 1.008 > 1 41 H 0.00000000000000 0.50000000000000 0.66666666666667 1.008 > 1 42 H 0.25000000000000 0.50000000000000 0.66666666666667 1.008 > 1 43 H 0.50000000000000 0.50000000000000 0.66666666666667 1.008 > 1 44 H 0.75000000000000 0.50000000000000 0.66666666666667 1.008 > 1 45 H 0.00000000000000 0.75000000000000 0.66666666666667 1.008 > 1 46 H 0.25000000000000 0.75000000000000 0.66666666666667 1.008 > 1 47 H 0.50000000000000 0.75000000000000 0.66666666666667 1.008 > 1 48 H 0.75000000000000 0.75000000000000 0.66666666666667 1.008 > 1 *49 Se 0.08333333333333 0.16666666666667 0.16666666666667 78.960 > 2 50 Se 0.33333333333333 0.16666666666667 0.16666666666667 78.960 > 2 51 Se 0.58333333333333 0.16666666666667 0.16666666666667 78.960 > 2 52 Se 0.83333333333333 0.16666666666667 0.16666666666667 78.960 > 2 53 Se 0.08333333333333 0.41666666666667 0.16666666666667 78.960 > 2 54 Se 0.33333333333333 0.41666666666667 0.16666666666667 78.960 > 2 55 Se 0.58333333333333 0.41666666666667 0.16666666666667 78.960 > 2 56 Se 0.83333333333333 0.41666666666667 0.16666666666667 78.960 > 2 57 Se 0.08333333333333 0.66666666666667 0.16666666666667 78.960 > 2 58 Se 0.33333333333333 0.66666666666667 0.16666666666667 78.960 > 2 59 Se 0.58333333333333 0.66666666666667 0.16666666666667 78.960 > 2 60 Se 0.83333333333333 0.66666666666667 0.16666666666667 78.960 > 2 61 Se 0.08333333333333 0.91666666666667 0.16666666666667 78.960 > 2 62 Se 0.33333333333333 0.91666666666667 0.16666666666667 78.960 > 2 63 Se 0.58333333333333 0.91666666666667 0.16666666666667 78.960 > 2 64 Se 0.83333333333333 0.91666666666667 0.16666666666667 78.960 > 2 65 Se 0.08333333333333 0.16666666666667 0.50000000000000 78.960 > 2 66 Se 0.33333333333333 0.16666666666667 0.50000000000000 78.960 > 2 67 Se 0.58333333333333 0.16666666666667 0.50000000000000 78.960 > 2 68 Se 0.83333333333333 0.16666666666667 0.50000000000000 78.960 > 2 69 Se 0.08333333333333 0.41666666666667 0.50000000000000 78.960 > 2 70 Se 0.33333333333333 0.41666666666667 0.50000000000000 78.960 > 2 71 Se 0.58333333333333 0.41666666666667 0.50000000000000 78.960 > 2 72 Se 0.83333333333333 0.41666666666667 0.50000000000000 78.960 > 2 73 Se 0.08333333333333 0.66666666666667 0.50000000000000 78.960 > 2 74 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 2 75 Se 0.58333333333333 0.66666666666667 0.50000000000000 78.960 > 2 76 Se 0.83333333333333 0.66666666666667 0.50000000000000 78.960 > 2 77 Se 0.08333333333333 0.91666666666667 0.50000000000000 78.960 > 2 78 Se 0.33333333333333 0.91666666666667 0.50000000000000 78.960 > 2 79 Se 0.58333333333333 0.91666666666667 0.50000000000000 78.960 > 2 80 Se 0.83333333333333 0.91666666666667 0.50000000000000 78.960 > 2 81 Se 0.08333333333333 0.16666666666667 0.83333333333333 78.960 > 2 82 Se 0.33333333333333 0.16666666666667 0.83333333333333 78.960 > 2 83 Se 0.58333333333333 0.16666666666667 0.83333333333333 78.960 > 2 84 Se 0.83333333333333 0.16666666666667 0.83333333333333 78.960 > 2 85 Se 0.08333333333333 0.41666666666667 0.83333333333333 78.960 > 2 86 Se 0.33333333333333 0.41666666666667 0.83333333333333 78.960 > 2 87 Se 0.58333333333333 0.41666666666667 0.83333333333333 78.960 > 2 88 Se 0.83333333333333 0.41666666666667 0.83333333333333 78.960 > 2 89 Se 0.08333333333333 0.66666666666667 0.83333333333333 78.960 > 2 90 Se 0.33333333333333 0.66666666666667 0.83333333333333 78.960 > 2 91 Se 0.58333333333333 0.66666666666667 0.83333333333333 78.960 > 2 92 Se 0.83333333333333 0.66666666666667 0.83333333333333 78.960 > 2 93 Se 0.08333333333333 0.91666666666667 0.83333333333333 78.960 > 2 94 Se 0.33333333333333 0.91666666666667 0.83333333333333 78.960 > 2 95 Se 0.58333333333333 0.91666666666667 0.83333333333333 78.960 > 2 96 Se 0.83333333333333 0.91666666666667 0.83333333333333 78.960 > 2 *97 Y 0.16666666666667 0.08333333333333 0.00000000000000 88.906 > 3 98 Y 0.41666666666667 0.08333333333333 0.00000000000000 88.906 > 3 99 Y 0.66666666666667 0.08333333333333 0.00000000000000 88.906 > 3 100 Y 0.91666666666667 0.08333333333333 0.00000000000000 88.906 > 3 101 Y 0.16666666666667 0.33333333333333 0.00000000000000 88.906 > 3 102 Y 0.41666666666667 0.33333333333333 0.00000000000000 88.906 > 3 103 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 3 104 Y 0.91666666666667 0.33333333333333 0.00000000000000 88.906 > 3 105 Y 0.16666666666667 0.58333333333333 0.00000000000000 88.906 > 3 106 Y 0.41666666666667 0.58333333333333 0.00000000000000 88.906 > 3 107 Y 0.66666666666667 0.58333333333333 0.00000000000000 88.906 > 3 108 Y 0.91666666666667 0.58333333333333 0.00000000000000 88.906 > 3 109 Y 0.16666666666667 0.83333333333333 0.00000000000000 88.906 > 3 110 Y 0.41666666666667 0.83333333333333 0.00000000000000 88.906 > 3 111 Y 0.66666666666667 0.83333333333333 0.00000000000000 88.906 > 3 112 Y 0.91666666666667 0.83333333333333 0.00000000000000 88.906 > 3 113 Y 0.16666666666667 0.08333333333333 0.33333333333333 88.906 > 3 114 Y 0.41666666666667 0.08333333333333 0.33333333333333 88.906 > 3 115 Y 0.66666666666667 0.08333333333333 0.33333333333333 88.906 > 3 116 Y 0.91666666666667 0.08333333333333 0.33333333333333 88.906 > 3 117 Y 0.16666666666667 0.33333333333333 0.33333333333333 88.906 > 3 118 Y 0.41666666666667 0.33333333333333 0.33333333333333 88.906 > 3 119 Y 0.66666666666667 0.33333333333333 0.33333333333333 88.906 > 3 120 Y 0.91666666666667 0.33333333333333 0.33333333333333 88.906 > 3 121 Y 0.16666666666667 0.58333333333333 0.33333333333333 88.906 > 3 122 Y 0.41666666666667 0.58333333333333 0.33333333333333 88.906 > 3 123 Y 0.66666666666667 0.58333333333333 0.33333333333333 88.906 > 3 124 Y 0.91666666666667 0.58333333333333 0.33333333333333 88.906 > 3 125 Y 0.16666666666667 0.83333333333333 0.33333333333333 88.906 > 3 126 Y 0.41666666666667 0.83333333333333 0.33333333333333 88.906 > 3 127 Y 0.66666666666667 0.83333333333333 0.33333333333333 88.906 > 3 128 Y 0.91666666666667 0.83333333333333 0.33333333333333 88.906 > 3 129 Y 0.16666666666667 0.08333333333333 0.66666666666667 88.906 > 3 130 Y 0.41666666666667 0.08333333333333 0.66666666666667 88.906 > 3 131 Y 0.66666666666667 0.08333333333333 0.66666666666667 88.906 > 3 132 Y 0.91666666666667 0.08333333333333 0.66666666666667 88.906 > 3 133 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 3 134 Y 0.41666666666667 0.33333333333333 0.66666666666667 88.906 > 3 135 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 3 136 Y 0.91666666666667 0.33333333333333 0.66666666666667 88.906 > 3 137 Y 0.16666666666667 0.58333333333333 0.66666666666667 88.906 > 3 138 Y 0.41666666666667 0.58333333333333 0.66666666666667 88.906 > 3 139 Y 0.66666666666667 0.58333333333333 0.66666666666667 88.906 > 3 140 Y 0.91666666666667 0.58333333333333 0.66666666666667 88.906 > 3 141 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 3 142 Y 0.41666666666667 0.83333333333333 0.66666666666667 88.906 > 3 143 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 3 144 Y 0.91666666666667 0.83333333333333 0.66666666666667 88.906 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8066193 0.0000000 0.0000000 0.0000000 9.8066193 0.0000000 0.0000000 0.0000000 9.2248622 -------------------------- Born effective charges -------------------------- 1 H -1.4242380 -0.0000000 0.0000000 -0.0000000 -1.4242380 0.0000000 0.0000000 0.0000000 -0.6014616 2 Se -1.7775266 0.0000000 0.0000000 0.0000000 -1.7775266 0.0000000 0.0000000 0.0000000 -2.5819200 3 Y 3.2017645 0.0000000 0.0000000 0.0000000 3.2017645 0.0000000 0.0000000 0.0000000 3.1833816 ---------------------------------------------------------------------------- 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: 153 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): 0.015 Solver_block: 80 / 80 - Time: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.207 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 153 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:33:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:33:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6m2 (187) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.789322167735202 0.000000000000000 0.000000000000000 b -1.894661083867601 3.281649260382202 0.000000000000000 c 0.000000000000000 0.000000000000000 3.846522940000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 3 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.157288670940808 0.000000000000000 0.000000000000000 b -7.578644335470404 13.126597041528807 0.000000000000000 c 0.000000000000000 0.000000000000000 11.539568820000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 6 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 1 7 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 8 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 1 9 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 10 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 11 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 12 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 13 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 14 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 1 15 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.33333333333333 1.008 > 1 18 H 0.25000000000000 0.00000000000000 0.33333333333333 1.008 > 1 19 H 0.50000000000000 0.00000000000000 0.33333333333333 1.008 > 1 20 H 0.75000000000000 0.00000000000000 0.33333333333333 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.33333333333333 1.008 > 1 22 H 0.25000000000000 0.25000000000000 0.33333333333333 1.008 > 1 23 H 0.50000000000000 0.25000000000000 0.33333333333333 1.008 > 1 24 H 0.75000000000000 0.25000000000000 0.33333333333333 1.008 > 1 25 H 0.00000000000000 0.50000000000000 0.33333333333333 1.008 > 1 26 H 0.25000000000000 0.50000000000000 0.33333333333333 1.008 > 1 27 H 0.50000000000000 0.50000000000000 0.33333333333333 1.008 > 1 28 H 0.75000000000000 0.50000000000000 0.33333333333333 1.008 > 1 29 H 0.00000000000000 0.75000000000000 0.33333333333333 1.008 > 1 30 H 0.25000000000000 0.75000000000000 0.33333333333333 1.008 > 1 31 H 0.50000000000000 0.75000000000000 0.33333333333333 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.33333333333333 1.008 > 1 33 H 0.00000000000000 0.00000000000000 0.66666666666667 1.008 > 1 34 H 0.25000000000000 0.00000000000000 0.66666666666667 1.008 > 1 35 H 0.50000000000000 0.00000000000000 0.66666666666667 1.008 > 1 36 H 0.75000000000000 0.00000000000000 0.66666666666667 1.008 > 1 37 H 0.00000000000000 0.25000000000000 0.66666666666667 1.008 > 1 38 H 0.25000000000000 0.25000000000000 0.66666666666667 1.008 > 1 39 H 0.50000000000000 0.25000000000000 0.66666666666667 1.008 > 1 40 H 0.75000000000000 0.25000000000000 0.66666666666667 1.008 > 1 41 H 0.00000000000000 0.50000000000000 0.66666666666667 1.008 > 1 42 H 0.25000000000000 0.50000000000000 0.66666666666667 1.008 > 1 43 H 0.50000000000000 0.50000000000000 0.66666666666667 1.008 > 1 44 H 0.75000000000000 0.50000000000000 0.66666666666667 1.008 > 1 45 H 0.00000000000000 0.75000000000000 0.66666666666667 1.008 > 1 46 H 0.25000000000000 0.75000000000000 0.66666666666667 1.008 > 1 47 H 0.50000000000000 0.75000000000000 0.66666666666667 1.008 > 1 48 H 0.75000000000000 0.75000000000000 0.66666666666667 1.008 > 1 49 Se 0.08333333333333 0.16666666666667 0.16666666666667 78.960 > 49 50 Se 0.33333333333333 0.16666666666667 0.16666666666667 78.960 > 49 51 Se 0.58333333333333 0.16666666666667 0.16666666666667 78.960 > 49 52 Se 0.83333333333333 0.16666666666667 0.16666666666667 78.960 > 49 53 Se 0.08333333333333 0.41666666666667 0.16666666666667 78.960 > 49 54 Se 0.33333333333333 0.41666666666667 0.16666666666667 78.960 > 49 55 Se 0.58333333333333 0.41666666666667 0.16666666666667 78.960 > 49 56 Se 0.83333333333333 0.41666666666667 0.16666666666667 78.960 > 49 57 Se 0.08333333333333 0.66666666666667 0.16666666666667 78.960 > 49 58 Se 0.33333333333333 0.66666666666667 0.16666666666667 78.960 > 49 59 Se 0.58333333333333 0.66666666666667 0.16666666666667 78.960 > 49 60 Se 0.83333333333333 0.66666666666667 0.16666666666667 78.960 > 49 61 Se 0.08333333333333 0.91666666666667 0.16666666666667 78.960 > 49 62 Se 0.33333333333333 0.91666666666667 0.16666666666667 78.960 > 49 63 Se 0.58333333333333 0.91666666666667 0.16666666666667 78.960 > 49 64 Se 0.83333333333333 0.91666666666667 0.16666666666667 78.960 > 49 65 Se 0.08333333333333 0.16666666666667 0.50000000000000 78.960 > 49 66 Se 0.33333333333333 0.16666666666667 0.50000000000000 78.960 > 49 67 Se 0.58333333333333 0.16666666666667 0.50000000000000 78.960 > 49 68 Se 0.83333333333333 0.16666666666667 0.50000000000000 78.960 > 49 69 Se 0.08333333333333 0.41666666666667 0.50000000000000 78.960 > 49 70 Se 0.33333333333333 0.41666666666667 0.50000000000000 78.960 > 49 71 Se 0.58333333333333 0.41666666666667 0.50000000000000 78.960 > 49 72 Se 0.83333333333333 0.41666666666667 0.50000000000000 78.960 > 49 73 Se 0.08333333333333 0.66666666666667 0.50000000000000 78.960 > 49 74 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 49 75 Se 0.58333333333333 0.66666666666667 0.50000000000000 78.960 > 49 76 Se 0.83333333333333 0.66666666666667 0.50000000000000 78.960 > 49 77 Se 0.08333333333333 0.91666666666667 0.50000000000000 78.960 > 49 78 Se 0.33333333333333 0.91666666666667 0.50000000000000 78.960 > 49 79 Se 0.58333333333333 0.91666666666667 0.50000000000000 78.960 > 49 80 Se 0.83333333333333 0.91666666666667 0.50000000000000 78.960 > 49 81 Se 0.08333333333333 0.16666666666667 0.83333333333333 78.960 > 49 82 Se 0.33333333333333 0.16666666666667 0.83333333333333 78.960 > 49 83 Se 0.58333333333333 0.16666666666667 0.83333333333333 78.960 > 49 84 Se 0.83333333333333 0.16666666666667 0.83333333333333 78.960 > 49 85 Se 0.08333333333333 0.41666666666667 0.83333333333333 78.960 > 49 86 Se 0.33333333333333 0.41666666666667 0.83333333333333 78.960 > 49 87 Se 0.58333333333333 0.41666666666667 0.83333333333333 78.960 > 49 88 Se 0.83333333333333 0.41666666666667 0.83333333333333 78.960 > 49 89 Se 0.08333333333333 0.66666666666667 0.83333333333333 78.960 > 49 90 Se 0.33333333333333 0.66666666666667 0.83333333333333 78.960 > 49 91 Se 0.58333333333333 0.66666666666667 0.83333333333333 78.960 > 49 92 Se 0.83333333333333 0.66666666666667 0.83333333333333 78.960 > 49 93 Se 0.08333333333333 0.91666666666667 0.83333333333333 78.960 > 49 94 Se 0.33333333333333 0.91666666666667 0.83333333333333 78.960 > 49 95 Se 0.58333333333333 0.91666666666667 0.83333333333333 78.960 > 49 96 Se 0.83333333333333 0.91666666666667 0.83333333333333 78.960 > 49 97 Y 0.16666666666667 0.08333333333333 0.00000000000000 88.906 > 97 98 Y 0.41666666666667 0.08333333333333 0.00000000000000 88.906 > 97 99 Y 0.66666666666667 0.08333333333333 0.00000000000000 88.906 > 97 100 Y 0.91666666666667 0.08333333333333 0.00000000000000 88.906 > 97 101 Y 0.16666666666667 0.33333333333333 0.00000000000000 88.906 > 97 102 Y 0.41666666666667 0.33333333333333 0.00000000000000 88.906 > 97 103 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 97 104 Y 0.91666666666667 0.33333333333333 0.00000000000000 88.906 > 97 105 Y 0.16666666666667 0.58333333333333 0.00000000000000 88.906 > 97 106 Y 0.41666666666667 0.58333333333333 0.00000000000000 88.906 > 97 107 Y 0.66666666666667 0.58333333333333 0.00000000000000 88.906 > 97 108 Y 0.91666666666667 0.58333333333333 0.00000000000000 88.906 > 97 109 Y 0.16666666666667 0.83333333333333 0.00000000000000 88.906 > 97 110 Y 0.41666666666667 0.83333333333333 0.00000000000000 88.906 > 97 111 Y 0.66666666666667 0.83333333333333 0.00000000000000 88.906 > 97 112 Y 0.91666666666667 0.83333333333333 0.00000000000000 88.906 > 97 113 Y 0.16666666666667 0.08333333333333 0.33333333333333 88.906 > 97 114 Y 0.41666666666667 0.08333333333333 0.33333333333333 88.906 > 97 115 Y 0.66666666666667 0.08333333333333 0.33333333333333 88.906 > 97 116 Y 0.91666666666667 0.08333333333333 0.33333333333333 88.906 > 97 117 Y 0.16666666666667 0.33333333333333 0.33333333333333 88.906 > 97 118 Y 0.41666666666667 0.33333333333333 0.33333333333333 88.906 > 97 119 Y 0.66666666666667 0.33333333333333 0.33333333333333 88.906 > 97 120 Y 0.91666666666667 0.33333333333333 0.33333333333333 88.906 > 97 121 Y 0.16666666666667 0.58333333333333 0.33333333333333 88.906 > 97 122 Y 0.41666666666667 0.58333333333333 0.33333333333333 88.906 > 97 123 Y 0.66666666666667 0.58333333333333 0.33333333333333 88.906 > 97 124 Y 0.91666666666667 0.58333333333333 0.33333333333333 88.906 > 97 125 Y 0.16666666666667 0.83333333333333 0.33333333333333 88.906 > 97 126 Y 0.41666666666667 0.83333333333333 0.33333333333333 88.906 > 97 127 Y 0.66666666666667 0.83333333333333 0.33333333333333 88.906 > 97 128 Y 0.91666666666667 0.83333333333333 0.33333333333333 88.906 > 97 129 Y 0.16666666666667 0.08333333333333 0.66666666666667 88.906 > 97 130 Y 0.41666666666667 0.08333333333333 0.66666666666667 88.906 > 97 131 Y 0.66666666666667 0.08333333333333 0.66666666666667 88.906 > 97 132 Y 0.91666666666667 0.08333333333333 0.66666666666667 88.906 > 97 133 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 97 134 Y 0.41666666666667 0.33333333333333 0.66666666666667 88.906 > 97 135 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 97 136 Y 0.91666666666667 0.33333333333333 0.66666666666667 88.906 > 97 137 Y 0.16666666666667 0.58333333333333 0.66666666666667 88.906 > 97 138 Y 0.41666666666667 0.58333333333333 0.66666666666667 88.906 > 97 139 Y 0.66666666666667 0.58333333333333 0.66666666666667 88.906 > 97 140 Y 0.91666666666667 0.58333333333333 0.66666666666667 88.906 > 97 141 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 97 142 Y 0.41666666666667 0.83333333333333 0.66666666666667 88.906 > 97 143 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 97 144 Y 0.91666666666667 0.83333333333333 0.66666666666667 88.906 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8066193 0.0000000 0.0000000 0.0000000 9.8066193 0.0000000 0.0000000 0.0000000 9.2248622 -------------------------- Born effective charges -------------------------- 1 H -1.4242380 -0.0000000 0.0000000 -0.0000000 -1.4242380 0.0000000 0.0000000 0.0000000 -0.6014616 2 Se -1.7775266 0.0000000 0.0000000 0.0000000 -1.7775266 0.0000000 0.0000000 0.0000000 -2.5819200 3 Y 3.2017645 0.0000000 0.0000000 0.0000000 3.2017645 0.0000000 0.0000000 0.0000000 3.1833816 ---------------------------------------------------------------------------- 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: -0.00000003 (xyx) -0.00000003 (xyx) -0.00000003 (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 07:33:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:33:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6m2 (187) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.789322167735202 0.000000000000000 0.000000000000000 b -1.894661083867601 3.281649260382202 0.000000000000000 c 0.000000000000000 0.000000000000000 3.846522940000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 3 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.157288670940808 0.000000000000000 0.000000000000000 b -7.578644335470404 13.126597041528807 0.000000000000000 c 0.000000000000000 0.000000000000000 11.539568820000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 6 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 1 7 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 8 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 1 9 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 10 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 11 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 12 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 13 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 14 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 1 15 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.33333333333333 1.008 > 1 18 H 0.25000000000000 0.00000000000000 0.33333333333333 1.008 > 1 19 H 0.50000000000000 0.00000000000000 0.33333333333333 1.008 > 1 20 H 0.75000000000000 0.00000000000000 0.33333333333333 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.33333333333333 1.008 > 1 22 H 0.25000000000000 0.25000000000000 0.33333333333333 1.008 > 1 23 H 0.50000000000000 0.25000000000000 0.33333333333333 1.008 > 1 24 H 0.75000000000000 0.25000000000000 0.33333333333333 1.008 > 1 25 H 0.00000000000000 0.50000000000000 0.33333333333333 1.008 > 1 26 H 0.25000000000000 0.50000000000000 0.33333333333333 1.008 > 1 27 H 0.50000000000000 0.50000000000000 0.33333333333333 1.008 > 1 28 H 0.75000000000000 0.50000000000000 0.33333333333333 1.008 > 1 29 H 0.00000000000000 0.75000000000000 0.33333333333333 1.008 > 1 30 H 0.25000000000000 0.75000000000000 0.33333333333333 1.008 > 1 31 H 0.50000000000000 0.75000000000000 0.33333333333333 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.33333333333333 1.008 > 1 33 H 0.00000000000000 0.00000000000000 0.66666666666667 1.008 > 1 34 H 0.25000000000000 0.00000000000000 0.66666666666667 1.008 > 1 35 H 0.50000000000000 0.00000000000000 0.66666666666667 1.008 > 1 36 H 0.75000000000000 0.00000000000000 0.66666666666667 1.008 > 1 37 H 0.00000000000000 0.25000000000000 0.66666666666667 1.008 > 1 38 H 0.25000000000000 0.25000000000000 0.66666666666667 1.008 > 1 39 H 0.50000000000000 0.25000000000000 0.66666666666667 1.008 > 1 40 H 0.75000000000000 0.25000000000000 0.66666666666667 1.008 > 1 41 H 0.00000000000000 0.50000000000000 0.66666666666667 1.008 > 1 42 H 0.25000000000000 0.50000000000000 0.66666666666667 1.008 > 1 43 H 0.50000000000000 0.50000000000000 0.66666666666667 1.008 > 1 44 H 0.75000000000000 0.50000000000000 0.66666666666667 1.008 > 1 45 H 0.00000000000000 0.75000000000000 0.66666666666667 1.008 > 1 46 H 0.25000000000000 0.75000000000000 0.66666666666667 1.008 > 1 47 H 0.50000000000000 0.75000000000000 0.66666666666667 1.008 > 1 48 H 0.75000000000000 0.75000000000000 0.66666666666667 1.008 > 1 49 Se 0.08333333333333 0.16666666666667 0.16666666666667 78.960 > 49 50 Se 0.33333333333333 0.16666666666667 0.16666666666667 78.960 > 49 51 Se 0.58333333333333 0.16666666666667 0.16666666666667 78.960 > 49 52 Se 0.83333333333333 0.16666666666667 0.16666666666667 78.960 > 49 53 Se 0.08333333333333 0.41666666666667 0.16666666666667 78.960 > 49 54 Se 0.33333333333333 0.41666666666667 0.16666666666667 78.960 > 49 55 Se 0.58333333333333 0.41666666666667 0.16666666666667 78.960 > 49 56 Se 0.83333333333333 0.41666666666667 0.16666666666667 78.960 > 49 57 Se 0.08333333333333 0.66666666666667 0.16666666666667 78.960 > 49 58 Se 0.33333333333333 0.66666666666667 0.16666666666667 78.960 > 49 59 Se 0.58333333333333 0.66666666666667 0.16666666666667 78.960 > 49 60 Se 0.83333333333333 0.66666666666667 0.16666666666667 78.960 > 49 61 Se 0.08333333333333 0.91666666666667 0.16666666666667 78.960 > 49 62 Se 0.33333333333333 0.91666666666667 0.16666666666667 78.960 > 49 63 Se 0.58333333333333 0.91666666666667 0.16666666666667 78.960 > 49 64 Se 0.83333333333333 0.91666666666667 0.16666666666667 78.960 > 49 65 Se 0.08333333333333 0.16666666666667 0.50000000000000 78.960 > 49 66 Se 0.33333333333333 0.16666666666667 0.50000000000000 78.960 > 49 67 Se 0.58333333333333 0.16666666666667 0.50000000000000 78.960 > 49 68 Se 0.83333333333333 0.16666666666667 0.50000000000000 78.960 > 49 69 Se 0.08333333333333 0.41666666666667 0.50000000000000 78.960 > 49 70 Se 0.33333333333333 0.41666666666667 0.50000000000000 78.960 > 49 71 Se 0.58333333333333 0.41666666666667 0.50000000000000 78.960 > 49 72 Se 0.83333333333333 0.41666666666667 0.50000000000000 78.960 > 49 73 Se 0.08333333333333 0.66666666666667 0.50000000000000 78.960 > 49 74 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 49 75 Se 0.58333333333333 0.66666666666667 0.50000000000000 78.960 > 49 76 Se 0.83333333333333 0.66666666666667 0.50000000000000 78.960 > 49 77 Se 0.08333333333333 0.91666666666667 0.50000000000000 78.960 > 49 78 Se 0.33333333333333 0.91666666666667 0.50000000000000 78.960 > 49 79 Se 0.58333333333333 0.91666666666667 0.50000000000000 78.960 > 49 80 Se 0.83333333333333 0.91666666666667 0.50000000000000 78.960 > 49 81 Se 0.08333333333333 0.16666666666667 0.83333333333333 78.960 > 49 82 Se 0.33333333333333 0.16666666666667 0.83333333333333 78.960 > 49 83 Se 0.58333333333333 0.16666666666667 0.83333333333333 78.960 > 49 84 Se 0.83333333333333 0.16666666666667 0.83333333333333 78.960 > 49 85 Se 0.08333333333333 0.41666666666667 0.83333333333333 78.960 > 49 86 Se 0.33333333333333 0.41666666666667 0.83333333333333 78.960 > 49 87 Se 0.58333333333333 0.41666666666667 0.83333333333333 78.960 > 49 88 Se 0.83333333333333 0.41666666666667 0.83333333333333 78.960 > 49 89 Se 0.08333333333333 0.66666666666667 0.83333333333333 78.960 > 49 90 Se 0.33333333333333 0.66666666666667 0.83333333333333 78.960 > 49 91 Se 0.58333333333333 0.66666666666667 0.83333333333333 78.960 > 49 92 Se 0.83333333333333 0.66666666666667 0.83333333333333 78.960 > 49 93 Se 0.08333333333333 0.91666666666667 0.83333333333333 78.960 > 49 94 Se 0.33333333333333 0.91666666666667 0.83333333333333 78.960 > 49 95 Se 0.58333333333333 0.91666666666667 0.83333333333333 78.960 > 49 96 Se 0.83333333333333 0.91666666666667 0.83333333333333 78.960 > 49 97 Y 0.16666666666667 0.08333333333333 0.00000000000000 88.906 > 97 98 Y 0.41666666666667 0.08333333333333 0.00000000000000 88.906 > 97 99 Y 0.66666666666667 0.08333333333333 0.00000000000000 88.906 > 97 100 Y 0.91666666666667 0.08333333333333 0.00000000000000 88.906 > 97 101 Y 0.16666666666667 0.33333333333333 0.00000000000000 88.906 > 97 102 Y 0.41666666666667 0.33333333333333 0.00000000000000 88.906 > 97 103 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 97 104 Y 0.91666666666667 0.33333333333333 0.00000000000000 88.906 > 97 105 Y 0.16666666666667 0.58333333333333 0.00000000000000 88.906 > 97 106 Y 0.41666666666667 0.58333333333333 0.00000000000000 88.906 > 97 107 Y 0.66666666666667 0.58333333333333 0.00000000000000 88.906 > 97 108 Y 0.91666666666667 0.58333333333333 0.00000000000000 88.906 > 97 109 Y 0.16666666666667 0.83333333333333 0.00000000000000 88.906 > 97 110 Y 0.41666666666667 0.83333333333333 0.00000000000000 88.906 > 97 111 Y 0.66666666666667 0.83333333333333 0.00000000000000 88.906 > 97 112 Y 0.91666666666667 0.83333333333333 0.00000000000000 88.906 > 97 113 Y 0.16666666666667 0.08333333333333 0.33333333333333 88.906 > 97 114 Y 0.41666666666667 0.08333333333333 0.33333333333333 88.906 > 97 115 Y 0.66666666666667 0.08333333333333 0.33333333333333 88.906 > 97 116 Y 0.91666666666667 0.08333333333333 0.33333333333333 88.906 > 97 117 Y 0.16666666666667 0.33333333333333 0.33333333333333 88.906 > 97 118 Y 0.41666666666667 0.33333333333333 0.33333333333333 88.906 > 97 119 Y 0.66666666666667 0.33333333333333 0.33333333333333 88.906 > 97 120 Y 0.91666666666667 0.33333333333333 0.33333333333333 88.906 > 97 121 Y 0.16666666666667 0.58333333333333 0.33333333333333 88.906 > 97 122 Y 0.41666666666667 0.58333333333333 0.33333333333333 88.906 > 97 123 Y 0.66666666666667 0.58333333333333 0.33333333333333 88.906 > 97 124 Y 0.91666666666667 0.58333333333333 0.33333333333333 88.906 > 97 125 Y 0.16666666666667 0.83333333333333 0.33333333333333 88.906 > 97 126 Y 0.41666666666667 0.83333333333333 0.33333333333333 88.906 > 97 127 Y 0.66666666666667 0.83333333333333 0.33333333333333 88.906 > 97 128 Y 0.91666666666667 0.83333333333333 0.33333333333333 88.906 > 97 129 Y 0.16666666666667 0.08333333333333 0.66666666666667 88.906 > 97 130 Y 0.41666666666667 0.08333333333333 0.66666666666667 88.906 > 97 131 Y 0.66666666666667 0.08333333333333 0.66666666666667 88.906 > 97 132 Y 0.91666666666667 0.08333333333333 0.66666666666667 88.906 > 97 133 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 97 134 Y 0.41666666666667 0.33333333333333 0.66666666666667 88.906 > 97 135 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 97 136 Y 0.91666666666667 0.33333333333333 0.66666666666667 88.906 > 97 137 Y 0.16666666666667 0.58333333333333 0.66666666666667 88.906 > 97 138 Y 0.41666666666667 0.58333333333333 0.66666666666667 88.906 > 97 139 Y 0.66666666666667 0.58333333333333 0.66666666666667 88.906 > 97 140 Y 0.91666666666667 0.58333333333333 0.66666666666667 88.906 > 97 141 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 97 142 Y 0.41666666666667 0.83333333333333 0.66666666666667 88.906 > 97 143 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 97 144 Y 0.91666666666667 0.83333333333333 0.66666666666667 88.906 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.8066193 0.0000000 0.0000000 0.0000000 9.8066193 0.0000000 0.0000000 0.0000000 9.2248622 -------------------------- Born effective charges -------------------------- 1 H -1.4242380 -0.0000000 0.0000000 -0.0000000 -1.4242380 0.0000000 0.0000000 0.0000000 -0.6014616 2 Se -1.7775266 0.0000000 0.0000000 0.0000000 -1.7775266 0.0000000 0.0000000 0.0000000 -2.5819200 3 Y 3.2017645 0.0000000 0.0000000 0.0000000 3.2017645 0.0000000 0.0000000 0.0000000 3.1833816 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xyx) -0.00000003 (xyx) -0.00000003 (xxy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.14, 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 5.763 ( 0.000 -0.000 0.000) 0.000 5.763 ( 0.000 -0.000 0.000) 0.000 6.293 ( 0.000 0.000 0.000) 0.000 20.937 ( 0.000 -0.000 0.000) 0.000 33.229 ( 0.000 -0.000 0.000) 0.000 33.229 ( 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| 0.677 ( 28.551 16.484 0.000) 32.968 0.717 ( 30.368 17.533 0.000) 35.066 1.137 ( 47.733 27.559 0.000) 55.118 5.750 ( -1.069 -0.617 0.000) 1.234 6.273 ( -1.755 -1.013 0.000) 2.026 6.432 ( 0.277 0.160 0.000) 0.320 20.949 ( 1.009 0.582 0.000) 1.165 33.241 ( 1.023 0.591 0.000) 1.182 36.069 ( 0.568 0.328 0.000) 0.656 ======================= 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| 1.332 ( 27.117 15.656 0.000) 31.312 1.420 ( 29.465 17.011 0.000) 34.023 2.221 ( 44.289 25.570 0.000) 51.140 5.713 ( -2.072 -1.196 0.000) 2.393 6.210 ( -3.590 -2.072 0.000) 4.145 6.444 ( 0.835 0.482 0.000) 0.964 20.984 ( 1.962 1.133 0.000) 2.266 33.272 ( 1.455 0.840 0.000) 1.680 36.076 ( -0.325 -0.187 0.000) 0.375 ======================= 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| 1.942 ( 24.766 14.299 0.000) 28.598 2.094 ( 27.873 16.093 0.000) 32.185 3.196 ( 38.406 22.174 0.000) 44.347 5.654 ( -2.974 -1.717 0.000) 3.434 6.103 ( -5.522 -3.188 0.000) 6.376 6.475 ( 1.931 1.115 0.000) 2.230 21.039 ( 2.741 1.583 0.000) 3.165 33.303 ( 1.086 0.627 0.000) 1.254 36.040 ( -2.986 -1.724 0.000) 3.448 ======================= 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| 2.487 ( 21.539 12.435 0.000) 24.871 2.722 ( 25.502 14.724 0.000) 29.447 4.004 ( 30.145 17.404 0.000) 34.809 5.575 ( -3.731 -2.154 0.000) 4.309 5.951 ( -7.435 -4.292 0.000) 8.585 6.539 ( 3.629 2.095 0.000) 4.191 21.109 ( 3.150 1.818 0.000) 3.637 33.319 ( 0.213 0.123 0.000) 0.246 35.931 ( -6.230 -3.597 0.000) 7.194 ======================= 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| 2.945 ( 17.325 10.003 0.000) 20.005 3.283 ( 22.137 12.781 0.000) 25.561 4.598 ( 20.330 11.738 0.000) 23.475 5.481 ( -4.132 -2.386 0.000) 4.772 5.758 ( -8.936 -5.159 0.000) 10.319 6.645 ( 5.261 3.037 0.000) 6.075 21.183 ( 2.984 1.723 0.000) 3.446 33.314 ( -0.577 -0.333 0.000) 0.666 35.759 ( -8.047 -4.646 0.000) 9.292 ======================= 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| 3.289 ( 11.710 6.761 0.000) 13.521 3.746 ( 16.916 9.766 0.000) 19.532 4.962 ( 10.930 6.311 0.000) 12.621 5.388 ( -3.609 -2.083 0.000) 4.167 5.543 ( -8.914 -5.147 0.000) 10.293 6.772 ( 5.088 2.937 0.000) 5.875 21.244 ( 2.156 1.245 0.000) 2.489 33.296 ( -0.793 -0.458 0.000) 0.916 35.577 ( -6.876 -3.970 0.000) 7.940 ======================= 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| 3.480 ( 4.249 2.453 0.000) 4.907 4.041 ( 7.157 4.132 0.000) 8.264 5.125 ( 3.331 1.923 0.000) 3.847 5.325 ( -1.520 -0.877 0.000) 1.755 5.374 ( -4.481 -2.587 0.000) 5.175 6.861 ( 2.129 1.229 0.000) 2.459 21.279 ( 0.788 0.455 0.000) 0.910 33.282 ( -0.358 -0.207 0.000) 0.413 35.460 ( -2.710 -1.565 0.000) 3.129 ======================= 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| 1.172 ( 16.424 28.447 0.000) 32.848 1.234 ( 17.196 29.784 0.000) 34.391 1.932 ( 25.960 44.965 0.000) 51.921 5.729 ( -0.833 -1.443 0.000) 1.666 6.231 ( -1.780 -3.084 0.000) 3.561 6.436 ( 0.186 0.322 0.000) 0.372 20.972 ( 1.000 1.732 0.000) 2.000 33.265 ( 0.922 1.597 0.000) 1.845 36.075 ( -0.054 -0.094 0.000) 0.109 ======================= 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| 1.761 ( 18.870 24.958 0.000) 31.289 1.860 ( 21.563 24.963 0.000) 32.987 2.851 ( 31.174 34.238 0.000) 46.304 5.691 ( -2.149 -0.958 0.000) 2.353 6.147 ( -3.649 -4.191 0.000) 5.557 6.449 ( 1.216 0.060 0.000) 1.217 21.018 ( 1.899 2.282 0.000) 2.969 33.300 ( 0.921 1.791 0.000) 2.014 36.052 ( -1.395 -2.479 0.000) 2.845 ======================= 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| 2.325 ( 17.486 22.384 0.000) 28.404 2.482 ( 22.056 21.436 0.000) 30.756 3.687 ( 28.900 24.977 0.000) 38.198 5.634 ( -3.690 -0.159 0.000) 3.693 6.017 ( -5.585 -5.298 0.000) 7.698 6.486 ( 3.132 -0.074 0.000) 3.133 21.083 ( 2.503 2.763 0.000) 3.728 33.328 ( 0.110 1.727 0.000) 1.731 35.965 ( -3.751 -5.892 0.000) 6.985 ======================= 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| 2.821 ( 14.356 19.824 0.000) 24.476 3.062 ( 20.596 18.327 0.000) 27.570 4.354 ( 22.617 16.239 0.000) 27.844 5.558 ( -5.111 0.666 0.000) 5.154 5.844 ( -7.382 -6.267 0.000) 9.683 6.562 ( 5.552 0.049 0.000) 5.552 21.159 ( 2.571 3.051 0.000) 3.990 33.337 ( -1.004 1.653 0.000) 1.934 35.804 ( -5.582 -9.054 0.000) 10.636 ======================= 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| 3.222 ( 9.776 16.816 0.000) 19.451 3.569 ( 17.342 15.068 0.000) 22.974 4.806 ( 14.665 8.388 0.000) 16.895 5.472 ( -5.829 1.504 0.000) 6.020 5.636 ( -8.391 -6.764 0.000) 10.778 6.676 ( 7.065 -0.153 0.000) 7.067 21.231 ( 1.942 2.996 0.000) 3.570 33.329 ( -1.827 1.848 0.000) 2.599 35.604 ( -5.084 -10.622 0.000) 11.776 ======================= 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| 3.493 ( 3.397 12.956 0.000) 13.394 3.956 ( 10.833 10.641 0.000) 15.185 5.051 ( 7.317 2.417 0.000) 7.705 5.394 ( -5.019 2.661 0.000) 5.681 5.431 ( -6.693 -5.803 0.000) 8.858 6.787 ( 5.910 -1.580 0.000) 6.117 21.283 ( 0.665 2.515 0.000) 2.602 33.315 ( -2.018 2.336 0.000) 3.087 35.436 ( -1.498 -9.874 0.000) 9.987 ======================= 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| 3.591 ( -4.738 8.207 0.000) 9.476 4.117 ( -1.852 3.208 0.000) 3.704 5.125 ( 0.990 -1.715 0.000) 1.981 5.331 ( 0.886 -1.535 0.000) 1.772 5.361 ( -2.479 4.294 0.000) 4.958 6.833 ( 2.285 -3.957 0.000) 4.570 21.302 ( -0.966 1.674 0.000) 1.933 33.309 ( -1.624 2.813 0.000) 3.248 35.370 ( 4.114 -7.125 0.000) 8.227 ======================= 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| 2.293 ( 15.277 26.460 0.000) 30.554 2.395 ( 15.625 27.063 0.000) 31.250 3.550 ( 19.289 33.410 0.000) 38.579 5.672 ( -0.588 -1.018 0.000) 1.176 6.039 ( -3.673 -6.362 0.000) 7.346 6.452 ( 0.271 0.470 0.000) 0.543 21.076 ( 1.919 3.325 0.000) 3.839 33.338 ( 1.041 1.804 0.000) 2.083 35.965 ( -3.633 -6.293 0.000) 7.266 ======================= 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| 2.811 ( 13.670 24.651 0.000) 28.188 2.940 ( 16.946 23.180 0.000) 28.714 4.174 ( 18.776 22.196 0.000) 29.073 5.645 ( -2.612 1.160 0.000) 2.858 5.888 ( -5.541 -7.363 0.000) 9.215 6.477 ( 2.807 -0.632 0.000) 2.877 21.151 ( 2.382 3.812 0.000) 4.495 33.368 ( 0.068 2.159 0.000) 2.160 35.796 ( -5.559 -10.773 0.000) 12.123 ======================= 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| 3.261 ( 9.767 22.615 0.000) 24.634 3.450 ( 15.958 19.514 0.000) 25.208 4.643 ( 14.642 11.934 0.000) 18.889 5.601 ( -5.064 3.383 0.000) 6.090 5.698 ( -7.091 -8.087 0.000) 10.755 6.542 ( 6.003 -1.977 0.000) 6.320 21.232 ( 2.124 4.063 0.000) 4.585 33.384 ( -1.182 2.948 0.000) 3.176 35.565 ( -5.609 -14.324 0.000) 15.383 ======================= 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| 3.601 ( 4.120 19.729 0.000) 20.155 3.883 ( 12.413 15.647 0.000) 19.973 4.933 ( 9.294 4.135 0.000) 10.173 5.485 ( -7.251 -8.096 0.000) 10.868 5.540 ( -6.476 5.109 0.000) 8.249 6.636 ( 7.485 -3.862 0.000) 8.422 21.302 ( 1.048 3.883 0.000) 4.022 33.389 ( -2.232 4.117 0.000) 4.683 35.334 ( -2.467 -15.635 0.000) 15.829 ======================= 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| 3.791 ( -3.377 15.615 0.000) 15.976 4.169 ( 3.640 10.048 0.000) 10.688 5.065 ( 4.110 -0.774 0.000) 4.182 5.312 ( -2.866 -5.837 0.000) 6.503 5.490 ( -5.571 6.667 0.000) 8.688 6.706 ( 5.924 -6.328 0.000) 8.668 21.342 ( -0.634 3.200 0.000) 3.262 33.391 ( -2.881 5.062 0.000) 5.824 35.188 ( 3.632 -14.090 0.000) 14.551 ======================= 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| 3.297 ( 13.048 22.601 0.000) 26.097 3.408 ( 12.995 22.507 0.000) 25.989 4.568 ( 9.444 16.358 0.000) 18.888 5.673 ( 0.753 1.304 0.000) 1.506 5.719 ( -5.341 -9.251 0.000) 10.682 6.469 ( 0.036 0.062 0.000) 0.072 21.234 ( 2.476 4.288 0.000) 4.951 33.412 ( 1.241 2.150 0.000) 2.482 35.537 ( -8.245 -14.280 0.000) 16.489 ======================= 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| 3.710 ( 8.220 20.907 0.000) 22.465 3.842 ( 12.085 18.813 0.000) 22.361 4.834 ( 7.433 6.966 0.000) 10.187 5.517 ( -6.537 -9.656 0.000) 11.660 5.688 ( -2.856 4.905 0.000) 5.676 6.484 ( 3.732 -3.587 0.000) 5.177 21.318 ( 1.913 4.266 0.000) 4.675 33.456 ( 0.066 4.090 0.000) 4.090 35.239 ( -6.612 -17.086 0.000) 18.321 ======================= 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| 3.993 ( 0.979 18.056 0.000) 18.083 4.195 ( 7.644 14.764 0.000) 16.625 4.980 ( 4.938 0.634 0.000) 4.979 5.309 ( -5.335 -9.104 0.000) 10.552 5.674 ( -5.826 8.014 0.000) 9.908 6.518 ( 6.239 -7.628 0.000) 9.855 21.381 ( 0.433 3.726 0.000) 3.751 33.495 ( -1.718 6.225 0.000) 6.458 34.991 ( -0.691 -17.396 0.000) 17.410 ======================= 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| 4.096 ( -7.816 13.538 0.000) 15.632 4.353 ( -4.522 7.832 0.000) 9.043 5.026 ( 1.668 -2.890 0.000) 3.337 5.200 ( 2.874 -4.978 0.000) 5.748 5.661 ( -5.716 9.901 0.000) 11.432 6.536 ( 5.792 -10.032 0.000) 11.584 21.404 ( -1.562 2.706 0.000) 3.124 33.513 ( -3.833 6.638 0.000) 7.665 34.892 ( 8.137 -14.093 0.000) 16.274 ======================= 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| 4.084 ( 8.815 15.269 0.000) 17.631 4.202 ( 9.376 16.241 0.000) 18.753 4.933 ( 1.736 3.007 0.000) 3.472 5.310 ( -5.997 -10.387 0.000) 11.994 5.788 ( 2.715 4.703 0.000) 5.431 6.402 ( -2.430 -4.209 0.000) 4.861 21.397 ( 1.894 3.281 0.000) 3.789 33.548 ( 2.761 4.783 0.000) 5.523 34.901 ( -8.816 -15.270 0.000) 17.633 ======================= 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| 4.304 ( -0.070 11.738 0.000) 11.739 4.471 ( 3.116 11.869 0.000) 12.271 4.967 ( 1.591 -1.486 0.000) 2.177 5.122 ( -2.540 -8.855 0.000) 9.212 5.864 ( -3.496 10.555 0.000) 11.119 6.331 ( 3.540 -10.618 0.000) 11.193 21.444 ( 0.101 2.295 0.000) 2.297 33.632 ( -0.673 6.576 0.000) 6.611 34.665 ( 0.015 -13.510 0.000) 13.510 ======================= 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| 4.432 ( -0.000 -0.000 0.000) 0.000 4.618 ( -0.000 -0.000 0.000) 0.000 4.945 ( -0.000 -0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 6.072 ( -0.000 -0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 21.468 ( -0.000 -0.000 0.000) 0.000 33.713 ( -0.000 -0.000 0.000) 0.000 34.510 ( 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| 0.703 ( 0.000 0.000 34.924) 34.924 0.703 ( 0.000 0.000 34.924) 34.924 1.143 ( 0.000 0.000 56.581) 56.581 5.720 ( 0.000 0.000 -4.299) 4.299 5.720 ( -0.000 0.000 -4.299) 4.299 7.657 ( 0.000 0.000 -2.570) 2.570 21.791 ( 0.000 0.000 0.178) 0.178 33.275 ( 0.000 0.000 4.553) 4.553 33.275 ( 0.000 -0.000 4.553) 4.553 ======================= 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| 0.973 ( 19.635 11.336 24.949) 33.712 0.991 ( 20.999 12.124 23.919) 34.059 1.604 ( 33.056 19.085 39.191) 54.707 5.708 ( -0.991 -0.572 -4.208) 4.361 5.899 ( 10.180 5.877 -11.858) 16.697 7.080 ( -26.865 -15.510 23.173) 38.720 21.301 ( -16.561 -9.562 20.792) 28.249 33.286 ( 0.865 0.499 4.365) 4.478 34.827 ( 59.608 34.415 -66.078) 95.414 ======================= 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| 1.499 ( 23.796 13.739 15.673) 31.633 1.558 ( 25.899 14.953 13.365) 32.756 2.474 ( 38.693 22.340 23.543) 50.502 5.674 ( -1.917 -1.107 -3.935) 4.515 6.089 ( 5.750 3.320 -8.665) 10.916 6.631 ( -13.163 -7.600 12.801) 19.872 21.111 ( -2.795 -1.614 10.767) 11.240 33.311 ( 1.196 0.691 3.871) 4.110 35.613 ( 16.136 9.316 -37.891) 42.224 ======================= 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| 2.054 ( 23.101 13.337 10.809) 28.782 2.172 ( 26.020 15.023 7.713) 31.020 3.354 ( 35.475 20.481 15.161) 43.678 5.619 ( -2.748 -1.587 -3.489) 4.716 6.144 ( -2.290 -1.322 2.249) 3.472 6.432 ( -3.074 -1.775 -3.100) 4.713 21.096 ( 0.894 0.516 5.237) 5.338 33.336 ( 0.813 0.469 3.243) 3.376 35.809 ( 2.720 1.571 -21.002) 21.236 ======================= 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| 2.569 ( 20.540 11.859 7.978) 25.023 2.765 ( 24.374 14.072 4.358) 28.480 4.107 ( 28.238 16.303 10.004) 34.107 5.546 ( -3.452 -1.993 -2.897) 4.928 5.996 ( -8.631 -4.983 4.162) 10.800 6.465 ( 4.147 2.394 -7.298) 8.729 21.135 ( 2.187 1.263 2.421) 3.498 33.346 ( -0.005 -0.003 2.669) 2.669 35.792 ( -3.541 -2.044 -13.168) 13.788 ======================= 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| 3.008 ( 16.669 9.624 6.151) 20.206 3.305 ( 21.418 12.365 2.197) 24.828 4.661 ( 18.708 10.801 6.129) 22.455 5.459 ( -3.833 -2.213 -2.216) 4.950 5.780 ( -9.473 -5.469 2.018) 11.123 6.587 ( 5.940 3.429 -5.615) 8.864 21.191 ( 2.407 1.389 0.759) 2.881 33.337 ( -0.711 -0.410 2.264) 2.408 35.669 ( -6.376 -3.681 -8.626) 11.340 ======================= 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| 3.339 ( 11.297 6.522 4.941) 13.948 3.756 ( 16.533 9.545 0.841) 19.109 4.981 ( 8.636 4.986 1.881) 10.148 5.372 ( -3.354 -1.937 -1.558) 4.175 5.570 ( -7.785 -4.494 2.668) 9.376 6.726 ( 5.450 3.146 -4.450) 7.707 21.242 ( 1.825 1.054 -0.254) 2.123 33.317 ( -0.855 -0.494 2.043) 2.269 35.520 ( -5.812 -3.356 -5.582) 8.729 ======================= 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| 3.523 ( 4.099 2.367 4.288) 6.387 4.046 ( 7.094 4.096 0.262) 8.195 5.079 ( 0.719 0.415 -3.523) 3.619 5.314 ( -1.414 -0.816 -1.122) 1.981 5.449 ( -2.285 -1.319 6.395) 6.918 6.821 ( 2.232 1.289 -3.955) 4.720 21.272 ( 0.678 0.391 -0.755) 1.087 33.302 ( -0.374 -0.216 1.958) 2.006 35.420 ( -2.329 -1.345 -3.923) 4.756 ======================= 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| 1.344 ( 13.656 23.652 16.389) 31.852 1.411 ( 14.877 25.767 16.475) 34.010 2.227 ( 21.986 38.080 26.948) 51.572 5.689 ( -0.769 -1.331 -4.046) 4.329 6.047 ( 3.967 6.871 -10.478) 13.143 6.721 ( -9.197 -15.930 16.624) 24.794 21.134 ( -2.784 -4.822 13.113) 14.246 33.306 ( 0.773 1.340 4.005) 4.293 35.489 ( 13.187 22.840 -45.165) 52.302 ======================= 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| 1.868 ( 18.321 21.975 10.468) 30.465 1.969 ( 19.043 23.726 10.608) 32.219 3.039 ( 28.347 31.342 17.880) 45.887 5.653 ( -1.987 -0.859 -3.735) 4.317 6.143 ( 1.366 1.065 -2.529) 3.065 6.468 ( -5.642 -7.283 3.082) 9.715 21.093 ( 0.025 0.103 6.734) 6.735 33.335 ( 0.719 1.489 3.406) 3.786 35.766 ( 4.673 4.593 -25.413) 26.244 ======================= 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| 2.404 ( 17.419 20.511 7.690) 27.987 2.544 ( 20.293 20.759 6.211) 29.688 3.813 ( 26.903 23.506 12.097) 37.718 5.601 ( -3.422 -0.082 -3.265) 4.730 6.072 ( -6.046 -5.692 4.965) 9.675 6.410 ( 2.706 -0.435 -7.374) 7.867 21.119 ( 1.500 1.749 3.306) 4.029 33.356 ( -0.057 1.432 2.776) 3.124 35.799 ( -0.889 -2.998 -15.557) 15.869 ======================= 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| 2.884 ( 14.204 18.667 6.093) 24.235 3.093 ( 19.618 17.705 3.180) 26.617 4.436 ( 20.995 15.343 8.019) 27.212 5.532 ( -4.766 0.735 -2.655) 5.505 5.874 ( -8.292 -6.987 2.713) 11.177 6.497 ( 6.220 0.660 -6.282) 8.865 21.172 ( 1.974 2.435 1.285) 3.387 33.360 ( -1.090 1.407 2.283) 2.895 35.699 ( -3.906 -7.395 -10.141) 13.144 ======================= 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| 3.272 ( 9.626 15.994 4.882) 19.295 3.582 ( 16.867 14.548 1.282) 22.311 4.851 ( 12.829 7.575 4.354) 15.521 5.452 ( -5.484 1.563 -1.982) 6.037 5.655 ( -8.164 -6.711 1.818) 10.724 6.626 ( 7.487 0.282 -4.789) 8.892 21.231 ( 1.601 2.563 0.004) 3.022 33.349 ( -1.837 1.665 1.991) 3.180 35.537 ( -3.985 -9.459 -6.543) 12.172 ======================= 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| 3.534 ( 3.404 12.300 4.020) 13.381 3.960 ( 10.749 10.308 0.270) 14.895 5.043 ( 4.213 1.094 -0.626) 4.398 5.380 ( -4.793 2.576 -1.436) 5.627 5.478 ( -4.460 -4.529 4.427) 7.746 6.745 ( 6.056 -1.351 -4.019) 7.393 21.275 ( 0.545 2.212 -0.747) 2.398 33.334 ( -1.980 2.200 1.864) 3.498 35.393 ( -0.973 -9.110 -4.208) 10.082 ======================= 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| 3.629 ( -4.452 7.712 3.690) 9.639 4.119 ( -1.733 3.001 0.028) 3.465 5.067 ( 0.734 -1.272 -4.162) 4.414 5.348 ( -2.342 4.057 -1.103) 4.813 5.420 ( 0.872 -1.511 7.065) 7.277 6.794 ( 2.230 -3.863 -3.801) 5.860 21.292 ( -0.864 1.497 -1.000) 1.996 33.327 ( -1.559 2.701 1.832) 3.617 35.336 ( 3.923 -6.795 -3.369) 8.539 ======================= 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| 2.355 ( 14.469 25.060 6.270) 29.609 2.476 ( 14.698 25.457 7.866) 30.430 3.687 ( 18.040 31.246 13.158) 38.404 5.637 ( -0.507 -0.878 -3.473) 3.618 6.095 ( -3.517 -6.092 4.837) 8.537 6.380 ( -0.525 -0.909 -6.872) 6.951 21.115 ( 1.128 1.954 3.657) 4.297 33.366 ( 0.850 1.472 2.751) 3.234 35.788 ( -1.349 -2.336 -16.503) 16.722 ======================= 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| 2.857 ( 13.954 23.415 4.424) 27.614 2.986 ( 15.559 22.183 4.736) 27.506 4.272 ( 17.529 21.018 9.507) 28.973 5.614 ( -2.388 1.216 -3.090) 4.090 5.926 ( -6.417 -8.370 3.398) 11.081 6.408 ( 3.374 0.109 -6.704) 7.506 21.167 ( 1.816 2.974 1.553) 3.815 33.390 ( -0.049 1.856 2.156) 2.845 35.681 ( -4.030 -8.543 -10.906) 14.428 ======================= 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| 3.301 ( 9.915 21.659 3.805) 24.123 3.466 ( 15.212 18.583 1.818) 24.084 4.710 ( 13.243 11.271 6.418) 18.537 5.575 ( -4.689 3.373 -2.534) 6.307 5.717 ( -7.413 -8.393 1.655) 11.320 6.490 ( 6.464 -1.327 -4.973) 8.262 21.233 ( 1.756 3.456 0.083) 3.877 33.402 ( -1.195 2.697 1.769) 3.440 35.492 ( -4.533 -12.743 -7.013) 15.235 ======================= 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| 3.633 ( 4.153 18.798 3.050) 19.491 3.884 ( 12.293 14.888 0.107) 19.308 4.963 ( 7.021 3.474 2.790) 8.315 5.508 ( -6.254 -5.800 1.578) 8.674 5.523 ( -5.993 3.422 -0.951) 6.967 6.595 ( 7.658 -3.461 -3.957) 9.289 21.293 ( 0.881 3.410 -0.902) 3.635 33.406 ( -2.172 3.911 1.592) 4.748 35.291 ( -1.832 -14.454 -4.216) 15.167 ======================= 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| 3.815 ( -3.077 14.685 2.387) 15.192 4.164 ( 3.887 9.519 -0.512) 10.295 5.036 ( 1.188 -1.442 -2.226) 2.906 5.383 ( -0.690 -4.519 6.302) 7.785 5.476 ( -5.372 6.482 -1.420) 8.538 6.669 ( 5.898 -6.099 -3.561) 9.201 21.328 ( -0.582 2.848 -1.412) 3.232 33.407 ( -2.787 4.876 1.537) 5.822 35.160 ( 3.662 -13.316 -2.664) 14.065 ======================= 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| 3.328 ( 12.894 22.333 2.704) 25.929 3.427 ( 12.103 20.963 2.453) 24.330 4.645 ( 8.865 15.354 7.342) 19.190 5.642 ( 0.721 1.250 -2.810) 3.158 5.741 ( -5.555 -9.621 1.694) 11.238 6.416 ( 0.487 0.844 -5.028) 5.121 21.236 ( 2.089 3.619 0.091) 4.180 33.429 ( 1.121 1.942 1.636) 2.776 35.463 ( -7.227 -12.517 -7.129) 16.116 ======================= 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| 3.736 ( 7.842 20.642 2.300) 22.200 3.833 ( 11.904 17.153 -0.392) 20.882 4.890 ( 6.318 6.504 5.156) 10.431 5.534 ( -6.109 -9.295 1.666) 11.247 5.664 ( -2.676 4.894 -2.427) 6.083 6.445 ( 3.969 -3.066 -3.793) 6.288 21.308 ( 1.658 3.733 -1.052) 4.218 33.469 ( 0.053 3.906 1.332) 4.127 35.197 ( -5.865 -15.711 -4.103) 17.265 ======================= 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| 4.006 ( 0.668 17.189 1.022) 17.233 4.175 ( 8.182 13.427 -1.534) 15.798 4.999 ( 2.128 0.320 1.564) 2.660 5.354 ( -3.290 -7.791 4.501) 9.581 5.655 ( -5.558 7.995 -1.933) 9.927 6.485 ( 6.237 -7.301 -3.226) 10.130 21.363 ( 0.369 3.308 -1.803) 3.786 33.507 ( -1.657 6.024 1.189) 6.359 34.970 ( -0.404 -16.371 -2.012) 16.499 ======================= 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| 4.101 ( -7.315 12.670 0.298) 14.633 4.332 ( -3.770 6.530 -1.778) 7.747 5.001 ( 0.831 -1.440 -1.578) 2.292 5.287 ( 2.802 -4.852 7.560) 9.410 5.644 ( -5.649 9.784 -1.684) 11.422 6.504 ( 5.663 -9.808 -3.092) 11.740 21.383 ( -1.396 2.417 -2.069) 3.474 33.525 ( -3.712 6.429 1.140) 7.511 34.879 ( 7.768 -13.455 -1.240) 15.586 ======================= 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| 4.108 ( 8.455 14.644 2.393) 17.078 4.155 ( 8.546 14.803 -4.223) 17.607 4.979 ( 1.396 2.417 3.772) 4.692 5.344 ( -5.201 -9.008 3.484) 10.969 5.766 ( 2.791 4.834 -2.263) 6.023 6.371 ( -2.263 -3.919 -2.980) 5.419 21.377 ( 1.678 2.906 -1.964) 3.888 33.558 ( 2.678 4.639 1.016) 5.452 34.883 ( -8.232 -14.259 -1.725) 16.555 ======================= 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| 4.305 ( -1.071 11.724 -0.856) 11.804 4.406 ( 4.272 8.420 -4.288) 10.370 4.992 ( -0.658 -0.355 1.090) 1.322 5.199 ( -0.589 -7.167 7.751) 10.574 5.844 ( -3.359 10.561 -1.962) 11.254 6.303 ( 3.485 -10.414 -2.654) 11.297 21.419 ( 0.087 2.046 -2.483) 3.218 33.639 ( -0.648 6.345 0.761) 6.423 34.662 ( 0.085 -12.796 -0.264) 12.799 ======================= 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| 4.447 ( -0.000 -0.000 1.528) 1.528 4.482 ( -0.000 -0.000 -9.971) 9.971 5.000 ( -0.000 -0.000 -0.629) 0.629 5.103 ( -0.000 -0.000 12.113) 12.113 6.066 ( -0.000 -0.000 -0.617) 0.617 6.082 ( 0.000 0.000 -3.769) 3.769 21.441 ( -0.000 -0.000 -2.738) 2.738 33.718 ( -0.000 -0.000 0.447) 0.447 34.516 ( 0.000 0.000 0.541) 0.541 ======================= 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| 1.393 ( 0.000 0.000 33.939) 33.939 1.393 ( 0.000 0.000 33.939) 33.939 2.252 ( 0.000 0.000 53.966) 53.966 5.591 ( 0.000 0.000 -8.487) 8.487 5.591 ( 0.000 -0.000 -8.487) 8.487 7.577 ( 0.000 0.000 -5.546) 5.546 21.797 ( 0.000 0.000 0.326) 0.326 33.404 ( 0.000 0.000 8.036) 8.036 33.404 ( 0.000 -0.000 8.036) 8.036 ======================= 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| 1.542 ( 11.953 6.901 30.301) 33.297 1.548 ( 12.316 7.110 29.987) 33.188 2.492 ( 19.322 11.156 47.010) 52.036 5.583 ( -0.758 -0.438 -8.305) 8.351 5.691 ( 7.386 4.264 -10.621) 13.622 7.306 ( -19.187 -11.078 2.762) 22.327 21.582 ( -13.261 -7.656 8.467) 17.498 33.409 ( 0.428 0.247 7.705) 7.721 34.046 ( 41.591 24.012 -18.288) 51.389 ======================= 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| 1.905 ( 18.019 10.403 23.672) 31.516 1.922 ( 18.761 10.832 22.060) 30.918 3.075 ( 28.561 16.490 34.609) 47.806 5.556 ( -1.459 -0.842 -7.766) 7.946 5.885 ( 8.452 4.880 -11.954) 15.432 6.839 ( -18.951 -10.941 6.976) 22.967 21.332 ( -7.392 -4.268 10.049) 13.185 33.421 ( 0.483 0.279 6.837) 6.859 34.886 ( 26.859 15.507 -30.581) 43.556 ======================= 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| 2.350 ( 19.371 11.184 18.089) 28.767 2.396 ( 21.144 12.208 14.480) 28.386 3.761 ( 28.794 16.624 24.409) 41.246 5.515 ( -2.089 -1.206 -6.899) 7.309 6.072 ( 7.332 4.233 -10.349) 13.371 6.439 ( -15.166 -8.756 3.854) 17.932 21.222 ( -2.470 -1.426 6.671) 7.255 33.428 ( 0.059 0.034 5.733) 5.734 35.314 ( 10.873 6.278 -25.950) 28.828 ======================= 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| 2.793 ( 18.045 10.419 14.025) 25.118 2.895 ( 21.026 12.140 8.555) 25.742 4.382 ( 23.358 13.486 16.706) 31.726 5.459 ( -2.644 -1.527 -5.768) 6.526 6.085 ( -11.435 -6.602 2.645) 13.467 6.269 ( 6.006 3.468 -10.432) 12.527 21.196 ( -0.027 -0.016 3.424) 3.424 33.421 ( -0.607 -0.350 4.722) 4.774 35.451 ( 1.833 1.059 -19.582) 19.696 ======================= 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| 3.183 ( 14.944 8.628 11.110) 20.523 3.369 ( 19.082 11.017 4.135) 22.419 4.828 ( 14.116 8.150 9.931) 19.087 5.392 ( -2.974 -1.717 -4.487) 5.650 5.823 ( -9.914 -5.724 1.708) 11.574 6.438 ( 7.535 4.350 -8.569) 12.211 21.209 ( 0.945 0.545 1.002) 1.481 33.401 ( -1.081 -0.624 4.008) 4.198 35.437 ( -2.394 -1.382 -13.911) 14.183 ======================= 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| 3.481 ( 10.188 5.882 9.083) 14.862 3.774 ( 15.043 8.685 0.914) 17.395 5.027 ( 2.856 1.649 2.222) 3.977 5.325 ( -2.634 -1.521 -3.267) 4.463 5.648 ( -4.523 -2.611 4.987) 7.222 6.605 ( 6.265 3.617 -7.269) 10.255 21.233 ( 0.957 0.553 -0.616) 1.266 33.375 ( -1.026 -0.592 3.619) 3.808 35.367 ( -3.082 -1.779 -9.325) 9.981 ======================= 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| 3.647 ( 3.695 2.133 7.972) 9.042 4.040 ( 6.592 3.806 -1.020) 7.680 5.013 ( -1.929 -1.114 -2.920) 3.673 5.278 ( -1.117 -0.645 -2.469) 2.786 5.600 ( -0.392 -0.226 8.445) 8.457 6.711 ( 2.465 1.423 -6.673) 7.255 21.250 ( 0.385 0.222 -1.440) 1.507 33.357 ( -0.419 -0.242 3.469) 3.503 35.312 ( -1.327 -0.766 -6.648) 6.822 ======================= 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| 1.773 ( 9.219 15.967 25.095) 31.140 1.833 ( 10.900 18.880 24.460) 32.765 2.898 ( 15.546 26.927 37.926) 49.042 5.568 ( -0.563 -0.975 -7.968) 8.047 5.829 ( 4.785 8.287 -11.909) 15.277 6.961 ( -11.450 -19.832 6.887) 23.914 21.384 ( -5.312 -9.201 10.522) 14.953 33.419 ( 0.362 0.627 7.072) 7.109 34.699 ( 18.485 32.017 -30.027) 47.627 ======================= 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| 2.161 ( 15.517 16.092 18.207) 28.831 2.264 ( 14.571 20.156 18.261) 30.855 3.511 ( 22.388 25.039 27.906) 43.669 5.542 ( -1.524 -0.493 -7.324) 7.497 5.999 ( 6.040 5.915 -11.326) 14.134 6.569 ( -12.520 -14.591 5.541) 20.008 21.248 ( -2.915 -3.327 7.938) 9.088 33.431 ( 0.163 0.649 6.014) 6.051 35.198 ( 11.838 13.058 -28.031) 33.112 ======================= 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| 2.615 ( 16.958 15.712 12.962) 26.504 2.733 ( 15.632 19.099 12.616) 27.718 4.141 ( 22.123 19.762 19.851) 35.694 5.504 ( -2.699 0.251 -6.395) 6.946 6.147 ( 2.783 1.719 -5.491) 6.392 6.242 ( -7.497 -8.992 -1.889) 11.858 21.201 ( -0.654 -0.450 4.552) 4.620 33.434 ( -0.514 0.609 4.903) 4.967 35.408 ( 4.205 2.305 -21.835) 22.355 ======================= 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| 3.052 ( 14.288 15.159 10.228) 23.207 3.194 ( 16.042 16.453 7.120) 24.057 4.655 ( 16.723 12.754 13.227) 24.845 5.453 ( -3.853 1.017 -5.253) 6.593 5.927 ( -9.936 -8.535 1.482) 13.182 6.332 ( 7.905 2.392 -9.067) 12.265 21.205 ( 0.511 0.901 1.790) 2.068 33.425 ( -1.324 0.721 4.034) 4.307 35.429 ( -0.176 -3.578 -15.898) 16.296 ======================= 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| 3.410 ( 9.502 13.510 8.583) 18.614 3.620 ( 14.783 13.327 2.667) 20.081 4.965 ( 7.654 4.989 6.325) 11.112 5.392 ( -4.537 1.722 -4.050) 6.321 5.703 ( -6.514 -5.881 2.799) 9.211 6.498 ( 8.356 1.367 -7.530) 11.331 21.229 ( 0.721 1.423 -0.211) 1.609 33.405 ( -1.858 1.154 3.521) 4.145 35.359 ( -1.256 -6.486 -10.773) 12.638 ======================= 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| 3.649 ( 3.561 10.352 7.286) 13.150 3.961 ( 9.827 9.448 -0.213) 13.634 5.029 ( -1.123 -1.211 -0.867) 1.865 5.336 ( -4.023 2.640 -2.944) 5.641 5.597 ( -0.973 -2.444 7.268) 7.729 6.635 ( 6.331 -0.752 -6.663) 9.222 21.253 ( 0.236 1.392 -1.444) 2.019 33.387 ( -1.871 1.822 3.299) 4.208 35.277 ( 0.379 -7.071 -7.077) 10.011 ======================= 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| 3.735 ( -3.588 6.215 6.761) 9.860 4.108 ( -1.563 2.707 -1.325) 3.395 4.992 ( 0.378 -0.654 -3.184) 3.272 5.313 ( -2.273 3.937 -2.450) 5.164 5.583 ( 0.860 -1.489 8.903) 9.068 6.689 ( 2.062 -3.571 -6.404) 7.616 21.263 ( -0.582 1.008 -1.865) 2.198 33.379 ( -1.378 2.387 3.245) 4.258 35.242 ( 3.399 -5.888 -5.701) 8.873 ======================= 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| 2.542 ( 11.978 20.747 12.268) 26.915 2.699 ( 12.668 21.941 14.081) 28.986 4.041 ( 15.012 26.002 21.271) 36.795 5.534 ( -0.215 -0.373 -6.707) 6.721 6.117 ( 3.224 5.584 -9.414) 11.410 6.272 ( -8.248 -14.287 2.294) 16.656 21.205 ( -0.533 -0.924 4.959) 5.072 33.444 ( 0.317 0.550 4.851) 4.892 35.378 ( 2.623 4.543 -22.539) 23.142 ======================= 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| 2.979 ( 13.707 19.500 7.554) 25.004 3.136 ( 12.488 20.079 10.248) 25.771 4.530 ( 14.349 17.752 15.474) 27.576 5.524 ( -1.802 1.574 -5.895) 6.362 5.992 ( -8.553 -11.189 1.262) 14.140 6.234 ( 5.223 2.707 -8.904) 10.672 21.206 ( 0.446 0.929 2.162) 2.395 33.451 ( -0.369 1.009 3.793) 3.942 35.395 ( -0.724 -3.608 -16.716) 17.116 ======================= 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| 3.395 ( 11.166 18.009 4.994) 21.771 3.540 ( 11.824 17.173 6.108) 21.726 4.879 ( 9.388 8.950 9.802) 16.258 5.500 ( -3.907 3.540 -4.980) 7.252 5.750 ( -7.023 -8.658 1.269) 11.220 6.361 ( 7.331 0.343 -7.263) 10.325 21.233 ( 0.808 1.865 -0.110) 2.035 33.452 ( -1.223 1.997 3.110) 3.893 35.302 ( -1.914 -8.766 -11.360) 14.476 ======================= 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| 3.712 ( 5.074 15.495 4.253) 16.850 3.897 ( 10.477 13.715 1.784) 17.351 5.026 ( 1.365 1.150 2.827) 3.343 5.459 ( -5.182 4.690 -3.944) 8.025 5.591 ( -2.695 -4.896 5.285) 7.692 6.488 ( 7.901 -2.402 -6.284) 10.377 21.266 ( 0.442 2.132 -1.734) 2.783 33.450 ( -1.997 3.337 2.805) 4.795 35.175 ( -0.216 -11.320 -6.992) 13.307 ======================= 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| 3.880 ( -1.820 11.589 3.632) 12.281 4.149 ( 3.492 8.858 -0.714) 9.548 4.994 ( -2.030 -1.821 -2.009) 3.387 5.429 ( -4.524 6.442 -2.803) 8.356 5.542 ( 0.881 -3.036 8.864) 9.411 6.572 ( 5.740 -5.431 -5.866) 9.841 21.287 ( -0.433 1.884 -2.594) 3.235 33.450 ( -2.522 4.360 2.717) 5.723 35.087 ( 3.711 -11.218 -4.453) 12.627 ======================= 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| 3.384 ( 11.464 19.856 2.906) 23.111 3.530 ( 10.617 18.389 7.850) 22.638 4.839 ( 7.052 12.215 11.225) 18.026 5.562 ( 1.109 1.920 -5.330) 5.773 5.768 ( -6.035 -10.453 0.482) 12.079 6.288 ( 1.568 2.716 -6.877) 7.558 21.236 ( 1.083 1.877 -0.109) 2.170 33.475 ( 0.788 1.364 2.864) 3.268 35.271 ( -4.707 -8.154 -11.459) 14.831 ======================= 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| 3.758 ( 8.744 17.002 -0.596) 19.128 3.877 ( 9.140 15.865 5.437) 19.099 5.012 ( 2.920 3.991 6.025) 7.794 5.572 ( -4.384 -3.171 -0.900) 5.485 5.602 ( -1.777 0.820 -0.559) 2.035 6.346 ( 4.351 -1.740 -5.596) 7.299 21.277 ( 0.974 2.299 -2.005) 3.202 33.507 ( 0.022 3.395 2.328) 4.117 35.085 ( -3.937 -12.097 -6.719) 14.387 ======================= 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| 4.007 ( 2.080 12.762 -1.651) 13.035 4.170 ( 6.562 12.888 1.990) 14.598 5.021 ( -2.523 -1.307 0.109) 2.844 5.482 ( 0.058 -4.026 7.574) 8.578 5.602 ( -4.633 7.469 -2.798) 9.224 6.399 ( 6.063 -6.356 -5.036) 10.125 21.311 ( 0.201 2.168 -3.286) 3.942 33.541 ( -1.479 5.471 2.094) 6.041 34.916 ( 0.334 -13.611 -3.283) 14.005 ======================= 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| 4.090 ( -4.910 8.504 -1.911) 10.004 4.309 ( -3.764 6.519 0.315) 7.534 4.972 ( 0.028 -0.048 -1.682) 1.683 5.469 ( 2.152 -3.728 9.989) 10.877 5.597 ( -5.436 9.415 -2.764) 11.217 6.421 ( 5.238 -9.073 -4.915) 11.572 21.324 ( -0.937 1.623 -3.743) 4.186 33.557 ( -3.381 5.856 2.019) 7.057 34.846 ( 6.764 -11.716 -1.997) 13.675 ======================= 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| 4.053 ( 6.599 11.430 -5.355) 14.243 4.179 ( 7.845 13.588 4.532) 16.331 5.040 ( -0.664 -1.150 1.356) 1.898 5.457 ( -2.570 -4.451 7.710) 9.266 5.701 ( 3.005 5.204 -4.015) 7.227 6.294 ( -1.823 -3.158 -4.378) 5.698 21.321 ( 1.088 1.885 -3.571) 4.182 33.587 ( 2.456 4.254 1.781) 5.226 34.837 ( -6.672 -11.556 -2.765) 13.627 ======================= 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| 4.210 ( 0.458 6.973 -7.193) 10.028 4.398 ( 2.630 8.722 2.500) 9.447 4.989 ( -2.127 -1.483 -1.524) 3.008 5.402 ( 0.611 -3.397 11.543) 12.048 5.788 ( -2.863 10.373 -3.527) 11.325 6.235 ( 3.197 -9.593 -3.842) 10.817 21.348 ( 0.050 1.363 -4.468) 4.672 33.661 ( -0.575 5.734 1.370) 5.924 34.656 ( 0.264 -10.884 -0.314) 10.891 ======================= 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| 4.282 ( -0.000 -0.000 -9.597) 9.597 4.492 ( -0.000 -0.000 2.860) 2.860 4.972 ( -0.000 -0.000 -2.444) 2.444 5.363 ( -0.000 -0.000 13.324) 13.324 5.983 ( -0.000 -0.000 -5.718) 5.718 6.048 ( 0.000 0.000 -1.196) 1.196 21.363 ( -0.000 -0.000 -4.913) 4.913 33.731 ( -0.000 -0.000 0.871) 0.871 34.532 ( -0.000 -0.000 1.024) 1.024 ======================= 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| 2.057 ( 0.000 0.000 32.396) 32.396 2.057 ( 0.000 -0.000 32.396) 32.396 3.292 ( 0.000 0.000 49.806) 49.806 5.382 ( 0.000 0.000 -12.460) 12.460 5.382 ( 0.000 0.000 -12.460) 12.460 7.430 ( 0.000 0.000 -9.213) 9.213 21.804 ( 0.000 -0.000 0.410) 0.410 33.584 ( 0.000 0.000 9.648) 9.648 33.584 ( 0.000 0.000 9.648) 9.648 ======================= 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| 2.154 ( 8.000 4.619 30.532) 31.899 2.156 ( 8.012 4.626 30.438) 31.813 3.429 ( 11.451 6.611 45.940) 47.805 5.377 ( -0.373 -0.215 -12.189) 12.197 5.450 ( 5.428 3.134 -13.608) 14.982 7.268 ( -12.748 -7.360 -5.673) 15.776 21.693 ( -8.108 -4.681 3.528) 10.005 33.582 ( -0.182 -0.105 9.254) 9.256 33.881 ( 21.994 12.698 -1.405) 25.436 ======================= 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| 2.405 ( 12.741 7.356 25.590) 29.518 2.410 ( 13.293 7.675 26.249) 30.408 3.801 ( 19.363 11.179 36.977) 43.212 5.364 ( -0.714 -0.412 -11.398) 11.428 5.610 ( 7.620 4.399 -15.535) 17.853 6.902 ( -17.080 -9.861 -0.527) 19.729 21.494 ( -7.876 -4.547 6.219) 11.017 33.574 ( -0.514 -0.296 8.217) 8.238 34.429 ( 21.818 12.596 -15.766) 29.719 ======================= 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| 2.736 ( 15.192 8.771 19.127) 25.954 2.752 ( 15.391 8.886 21.585) 27.960 4.288 ( 21.109 12.187 27.384) 36.660 5.344 ( -1.040 -0.601 -10.154) 10.225 5.788 ( 7.204 4.159 -16.984) 18.911 6.513 ( -15.356 -8.866 2.405) 17.894 21.344 ( -4.835 -2.791 5.311) 7.706 33.557 ( -0.997 -0.576 6.898) 6.993 34.841 ( 13.047 7.533 -20.510) 25.448 ======================= 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| 3.105 ( 15.955 9.211 12.354) 22.181 3.113 ( 14.980 8.649 17.531) 24.628 4.742 ( 16.581 9.573 18.378) 26.539 5.315 ( -1.385 -0.800 -8.571) 8.719 5.911 ( 1.259 0.727 -16.040) 16.106 6.236 ( -5.793 -3.345 3.272) 7.447 21.262 ( -2.332 -1.346 2.989) 4.022 33.528 ( -1.450 -0.837 5.688) 5.929 35.057 ( 5.898 3.405 -18.980) 20.165 ======================= 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| 3.440 ( 12.668 7.314 14.308) 20.462 3.471 ( 14.985 8.651 6.178) 18.373 5.021 ( 6.440 3.718 8.103) 10.998 5.279 ( -1.665 -0.961 -6.824) 7.089 5.825 ( -4.925 -2.844 -1.674) 5.928 6.286 ( 6.787 3.918 -5.588) 9.625 21.227 ( -0.829 -0.479 0.698) 1.185 33.491 ( -1.600 -0.924 4.832) 5.173 35.143 ( 1.923 1.110 -14.832) 14.997 ======================= 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| 3.694 ( 8.681 5.012 11.953) 15.600 3.792 ( 11.913 6.878 0.931) 13.788 5.047 ( -3.041 -1.756 -0.794) 3.600 5.240 ( -1.557 -0.899 -5.203) 5.505 5.767 ( -0.231 -0.133 6.883) 6.888 6.455 ( 6.663 3.847 -7.234) 10.560 21.217 ( -0.155 -0.090 -1.006) 1.022 33.456 ( -1.265 -0.731 4.366) 4.604 35.165 ( 0.294 0.170 -10.380) 10.385 ======================= 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| 3.835 ( 3.142 1.814 10.640) 11.241 4.001 ( 5.130 2.962 -2.778) 6.543 4.958 ( -2.888 -1.667 -2.749) 4.321 5.212 ( -0.679 -0.392 -4.167) 4.240 5.777 ( 0.459 0.265 9.004) 9.020 6.568 ( 2.624 1.515 -7.240) 7.849 21.216 ( 0.004 0.003 -1.903) 1.903 33.435 ( -0.482 -0.278 4.186) 4.223 35.167 ( -0.037 -0.021 -7.535) 7.535 ======================= 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| 2.306 ( 6.137 10.630 27.592) 30.199 2.353 ( 7.795 13.501 26.950) 31.135 3.683 ( 10.217 17.697 39.629) 44.587 5.371 ( -0.211 -0.366 -11.679) 11.686 5.560 ( 4.096 7.094 -15.042) 17.128 7.008 ( -9.633 -16.685 -1.684) 19.340 21.545 ( -4.894 -8.477 5.902) 11.430 33.577 ( -0.215 -0.372 8.494) 8.505 34.286 ( 13.498 23.379 -12.772) 29.865 ======================= 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| 2.572 ( 11.331 10.731 22.320) 27.235 2.674 ( 10.965 15.820 22.153) 29.348 4.108 ( 16.083 18.166 30.842) 39.242 5.362 ( -0.793 0.171 -10.719) 10.749 5.716 ( 5.831 5.668 -16.479) 18.376 6.645 ( -12.460 -14.408 1.541) 19.111 21.389 ( -4.477 -5.172 5.893) 9.029 33.566 ( -0.613 -0.539 7.223) 7.269 34.716 ( 12.243 13.817 -19.651) 26.963 ======================= 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| 2.908 ( 14.123 10.466 16.094) 23.833 3.039 ( 11.460 16.291 17.497) 26.512 4.571 ( 16.146 14.805 22.245) 31.221 5.346 ( -1.620 0.877 -9.392) 9.571 5.861 ( 4.946 2.414 -17.497) 18.343 6.317 ( -9.609 -9.479 3.802) 14.023 21.288 ( -2.655 -2.536 3.890) 5.349 33.545 ( -1.146 -0.566 5.887) 6.024 34.982 ( 7.054 5.646 -19.793) 21.758 ======================= 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| 3.265 ( 14.263 9.746 10.626) 20.281 3.394 ( 10.455 15.302 13.008) 22.641 4.931 ( 10.162 8.372 13.181) 18.631 5.322 ( -2.515 1.490 -7.840) 8.367 5.864 ( -3.465 -4.845 -8.450) 10.339 6.211 ( 3.690 0.695 -1.745) 4.141 21.238 ( -1.176 -0.916 1.463) 2.089 33.515 ( -1.637 -0.264 4.844) 5.120 35.099 ( 3.353 0.339 -16.366) 16.710 ======================= 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| 3.586 ( 11.166 8.386 7.661) 15.928 3.710 ( 8.956 13.070 7.576) 17.563 5.066 ( 0.068 0.479 2.562) 2.608 5.290 ( -3.032 2.133 -6.017) 7.067 5.767 ( -1.262 -2.604 3.766) 4.750 6.351 ( 8.121 2.112 -6.548) 10.643 21.221 ( -0.378 -0.059 -0.593) 0.706 33.484 ( -1.874 0.420 4.233) 4.648 35.128 ( 1.917 -2.816 -11.767) 12.250 ======================= 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| 3.807 ( 5.125 6.155 7.276) 10.821 3.963 ( 5.979 9.462 1.522) 11.296 4.998 ( -4.135 -2.835 -2.607) 5.651 5.262 ( -3.064 3.077 -4.414) 6.192 5.758 ( 1.227 -0.853 8.574) 8.703 6.495 ( 6.297 -0.072 -6.966) 9.391 21.219 ( -0.146 0.281 -1.937) 1.963 33.461 ( -1.710 1.282 3.973) 4.511 35.123 ( 2.045 -4.376 -7.934) 9.289 ======================= 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| 3.884 ( -1.576 2.729 7.201) 7.861 4.073 ( -2.332 4.040 -1.240) 4.827 4.934 ( 0.286 -0.496 -2.879) 2.935 5.250 ( -2.274 3.939 -3.838) 5.951 5.767 ( 0.702 -1.215 9.276) 9.382 6.552 ( 1.786 -3.094 -6.949) 7.814 21.219 ( -0.187 0.324 -2.402) 2.431 33.452 ( -1.120 1.941 3.910) 4.507 35.118 ( 2.671 -4.627 -6.444) 8.371 ======================= 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| 2.835 ( 8.571 14.845 16.712) 23.940 3.023 ( 10.378 17.976 17.978) 27.460 4.500 ( 11.218 19.430 23.795) 32.704 5.369 ( 0.293 0.507 -9.765) 9.782 5.823 ( 2.513 4.352 -17.441) 18.150 6.356 ( -7.536 -13.053 3.548) 15.484 21.299 ( -2.031 -3.518 4.176) 5.825 33.552 ( -0.439 -0.760 5.806) 5.872 34.945 ( 4.785 8.288 -19.789) 21.982 ======================= 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| 3.160 ( 11.169 13.990 10.565) 20.787 3.385 ( 9.953 17.312 14.228) 24.519 4.857 ( 9.736 12.616 16.294) 22.792 5.378 ( -0.983 2.186 -8.637) 8.964 5.851 ( -1.042 -3.935 -13.576) 14.173 6.180 ( -1.099 -2.919 2.139) 3.782 21.247 ( -1.106 -1.425 1.790) 2.541 33.536 ( -0.813 -0.204 4.519) 4.596 35.052 ( 2.239 1.095 -16.718) 16.903 ======================= 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| 3.493 ( 10.968 12.319 5.164) 17.284 3.714 ( 8.095 15.754 10.808) 20.749 5.060 ( 2.894 3.861 6.646) 8.213 5.376 ( -2.689 3.772 -7.258) 8.610 5.756 ( -1.809 -4.901 -0.425) 5.241 6.235 ( 6.069 1.037 -4.519) 7.637 21.227 ( -0.380 -0.184 -0.526) 0.674 33.522 ( -1.241 0.989 3.699) 4.025 35.062 ( 1.024 -3.989 -12.130) 12.810 ======================= 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| 3.773 ( 7.548 9.452 1.647) 12.208 3.984 ( 5.503 13.587 7.027) 16.257 5.044 ( -3.968 -2.274 -1.711) 4.883 5.367 ( -3.497 5.454 -4.934) 8.144 5.721 ( 1.194 -1.946 7.547) 7.885 6.361 ( 7.473 -1.234 -5.991) 9.657 21.225 ( -0.117 0.404 -2.312) 2.350 33.513 ( -1.727 2.519 3.349) 4.533 35.025 ( 1.744 -7.211 -7.680) 10.678 ======================= 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| 3.931 ( 1.383 5.596 0.598) 5.795 4.165 ( 0.311 10.089 3.175) 10.581 4.945 ( -2.945 -2.101 -3.245) 4.859 5.363 ( -4.044 6.714 -3.679) 8.659 5.730 ( 1.550 -1.897 9.598) 9.906 6.449 ( 5.288 -4.457 -6.139) 9.247 21.228 ( -0.208 0.550 -3.282) 3.334 33.511 ( -2.137 3.632 3.262) 5.329 34.991 ( 3.700 -8.363 -4.934) 10.391 ======================= 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| 3.458 ( 8.621 14.932 4.763) 17.888 3.725 ( 9.172 15.886 11.243) 21.515 5.052 ( 3.380 5.854 8.522) 10.877 5.428 ( 1.401 2.426 -7.884) 8.367 5.742 ( -2.929 -5.073 -2.839) 6.510 6.183 ( 1.252 2.169 -2.952) 3.872 21.230 ( -0.200 -0.346 -0.543) 0.675 33.539 ( 0.314 0.543 3.377) 3.435 35.030 ( -1.771 -3.067 -12.100) 12.608 ======================= 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| 3.744 ( 7.754 11.851 -0.253) 14.165 4.021 ( 6.891 14.273 8.413) 17.944 5.081 ( -2.131 -1.573 -0.372) 2.675 5.471 ( -0.898 5.504 -5.727) 7.993 5.684 ( 0.345 -2.110 6.029) 6.397 6.241 ( 3.964 -0.616 -4.528) 6.050 21.230 ( 0.067 0.370 -2.649) 2.675 33.559 ( -0.002 2.677 2.742) 3.832 34.943 ( -1.531 -7.433 -7.235) 10.485 ======================= 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| 3.949 ( 3.868 7.523 -3.414) 9.122 4.250 ( 3.359 12.301 5.445) 13.866 4.987 ( -4.377 -3.129 -3.787) 6.580 5.509 ( -2.993 8.287 -3.500) 9.481 5.684 ( 1.246 -1.715 9.456) 9.691 6.297 ( 5.423 -5.070 -4.850) 8.868 21.236 ( -0.015 0.598 -4.118) 4.161 33.588 ( -1.203 4.710 2.495) 5.464 34.846 ( 1.241 -9.907 -3.497) 10.579 ======================= 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| 4.023 ( -1.937 3.354 -4.339) 5.817 4.354 ( -4.574 7.922 3.721) 9.875 4.920 ( 0.178 -0.308 -3.804) 3.820 5.526 ( -5.152 8.923 -3.077) 10.753 5.686 ( 1.244 -2.155 10.413) 10.707 6.320 ( 4.534 -7.852 -4.922) 10.317 21.239 ( -0.299 0.518 -4.646) 4.684 33.603 ( -2.925 5.067 2.431) 6.336 34.804 ( 5.389 -9.333 -2.076) 10.975 ======================= 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| 3.953 ( 4.753 8.233 -4.484) 10.511 4.285 ( 6.593 11.419 5.835) 14.419 5.014 ( -2.606 -4.515 -4.122) 6.646 5.587 ( 2.976 5.155 -1.017) 6.038 5.665 ( 0.226 0.391 6.660) 6.676 6.209 ( -1.364 -2.362 -3.876) 4.740 21.239 ( 0.281 0.487 -4.460) 4.495 33.626 ( 2.166 3.752 2.111) 4.820 34.779 ( -4.610 -7.985 -2.858) 9.654 ======================= 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| 4.067 ( 1.040 3.897 -6.727) 7.843 4.466 ( 1.532 8.339 3.923) 9.343 4.925 ( -2.124 -2.746 -4.919) 6.020 5.632 ( 0.411 -0.218 10.462) 10.473 5.718 ( -1.810 8.911 -2.470) 9.422 6.160 ( 2.608 -8.176 -3.482) 9.261 21.247 ( 0.002 0.419 -5.509) 5.525 33.692 ( -0.461 4.959 1.688) 5.258 34.651 ( 0.479 -8.347 -0.129) 8.361 ======================= 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| 4.106 ( -0.000 -0.000 -7.901) 7.901 4.559 ( -0.000 -0.000 3.733) 3.733 4.892 ( 0.000 0.000 -5.799) 5.799 5.622 ( -0.000 -0.000 12.303) 12.303 5.873 ( -0.000 -0.000 -4.746) 4.746 6.019 ( 0.000 0.000 -1.644) 1.644 21.251 ( -0.000 -0.000 -6.034) 6.034 33.752 ( -0.000 -0.000 1.182) 1.182 34.556 ( -0.000 -0.000 1.342) 1.342 ======================= 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| 2.685 ( 0.000 0.000 30.381) 30.381 2.685 ( 0.000 -0.000 30.381) 30.381 4.235 ( 0.000 0.000 44.313) 44.313 5.095 ( 0.000 0.000 -16.127) 16.127 5.095 ( -0.000 0.000 -16.127) 16.127 7.203 ( 0.000 0.000 -13.622) 13.622 21.812 ( 0.000 0.000 0.404) 0.404 33.775 ( 0.000 0.000 9.042) 9.042 33.775 ( -0.000 0.000 9.042) 9.042 ======================= 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| 2.753 ( 5.631 3.251 29.203) 29.918 2.755 ( 5.608 3.238 29.263) 29.971 4.309 ( 6.303 3.639 41.672) 42.302 5.097 ( 0.159 0.092 -15.770) 15.771 5.145 ( 4.014 2.317 -16.883) 17.508 7.095 ( -8.805 -5.084 -11.512) 15.359 21.743 ( -5.454 -3.149 1.696) 6.522 33.765 ( -0.823 -0.475 8.675) 8.727 33.913 ( 10.826 6.250 3.490) 12.978 ======================= 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| 2.927 ( 8.654 4.997 26.276) 28.112 2.938 ( 9.807 5.662 26.215) 28.556 4.524 ( 11.679 6.743 34.748) 37.273 5.102 ( 0.293 0.169 -14.742) 14.746 5.268 ( 6.118 3.532 -18.494) 19.798 6.825 ( -13.239 -7.643 -6.977) 16.803 21.588 ( -7.123 -4.113 3.387) 8.895 33.737 ( -1.561 -0.901 7.709) 7.917 34.215 ( 13.486 7.786 -6.690) 16.949 ======================= 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| 3.146 ( 9.860 5.693 21.555) 24.377 3.196 ( 11.895 6.867 22.500) 26.361 4.823 ( 12.732 7.351 24.952) 28.961 5.110 ( 0.339 0.196 -13.171) 13.177 5.421 ( 6.925 3.998 -18.738) 20.373 6.515 ( -12.410 -7.165 -2.376) 14.526 21.431 ( -6.003 -3.466 3.340) 7.695 33.693 ( -2.108 -1.217 6.479) 6.921 34.504 ( 10.770 6.218 -13.252) 18.173 ======================= 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| 3.383 ( 10.198 5.888 15.300) 19.307 3.480 ( 11.962 6.907 18.889) 23.401 5.056 ( 5.794 3.345 9.602) 11.703 5.117 ( 0.221 0.127 -11.236) 11.239 5.603 ( 8.774 5.066 -11.141) 15.059 6.281 ( -6.727 -3.884 0.775) 7.806 21.312 ( -4.109 -2.372 1.948) 5.129 33.640 ( -2.338 -1.350 5.349) 5.991 34.717 ( 7.555 4.362 -14.577) 16.988 ======================= 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| 3.617 ( 9.481 5.474 8.315) 13.748 3.744 ( 10.281 5.936 15.798) 19.761 5.083 ( -2.674 -1.544 -3.387) 4.583 5.119 ( -0.046 -0.026 -9.176) 9.176 5.804 ( 7.120 4.111 1.543) 8.365 6.224 ( 1.908 1.102 -1.271) 2.544 21.236 ( -2.427 -1.401 0.214) 2.810 33.587 ( -2.148 -1.240 4.548) 5.181 34.866 ( 5.283 3.050 -12.369) 13.792 ======================= 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| 3.816 ( 7.207 4.161 1.563) 8.467 3.950 ( 7.059 4.075 13.451) 15.728 4.983 ( -4.786 -2.763 -5.456) 7.766 5.115 ( -0.265 -0.153 -7.328) 7.334 5.914 ( 2.677 1.546 7.411) 8.030 6.332 ( 5.730 3.308 -4.860) 8.210 21.194 ( -1.211 -0.699 -1.191) 1.837 33.543 ( -1.518 -0.877 4.113) 4.471 34.968 ( 3.371 1.947 -8.997) 9.803 ======================= 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| 3.938 ( 2.850 1.646 -3.289) 4.653 4.065 ( 2.543 1.468 12.126) 12.476 4.894 ( -2.228 -1.286 -3.743) 4.542 5.109 ( -0.165 -0.095 -6.177) 6.180 5.951 ( 0.712 0.411 8.099) 8.141 6.436 ( 2.513 1.451 -5.710) 6.405 21.176 ( -0.361 -0.208 -1.948) 1.992 33.518 ( -0.549 -0.317 3.944) 3.994 35.022 ( 1.194 0.689 -6.640) 6.782 ======================= 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| 2.859 ( 4.203 7.280 27.419) 28.679 2.895 ( 5.638 9.765 26.926) 29.192 4.454 ( 6.036 10.455 36.927) 38.850 5.103 ( 0.291 0.505 -15.053) 15.065 5.228 ( 3.180 5.508 -18.087) 19.173 6.907 ( -7.264 -12.581 -8.265) 16.714 21.632 ( -4.072 -7.054 3.070) 8.704 33.745 ( -0.826 -1.430 7.962) 8.131 34.130 ( 7.839 13.578 -4.050) 16.194 ======================= 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| 3.036 ( 7.606 6.691 23.807) 25.873 3.132 ( 8.251 12.014 23.318) 27.498 4.714 ( 9.958 11.398 28.931) 32.651 5.116 ( 0.164 1.218 -13.652) 13.708 5.355 ( 5.086 4.776 -19.256) 20.481 6.622 ( -10.047 -11.624 -3.945) 15.863 21.483 ( -4.972 -5.780 3.549) 8.410 33.708 ( -1.426 -1.816 6.764) 7.147 34.410 ( 8.991 10.403 -11.400) 17.861 ======================= 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| 3.254 ( 9.573 6.019 18.412) 21.607 3.412 ( 8.808 12.886 19.463) 24.949 4.985 ( 7.900 7.619 16.225) 19.589 5.133 ( -0.260 2.152 -11.264) 11.471 5.506 ( 7.221 4.269 -15.897) 17.975 6.355 ( -7.945 -7.853 -0.113) 11.172 21.352 ( -4.028 -4.008 2.536) 6.222 33.661 ( -1.794 -1.846 5.504) 6.076 34.639 ( 7.200 6.480 -14.326) 17.293 ======================= 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| 3.487 ( 10.074 5.370 11.923) 16.507 3.690 ( 7.792 12.397 15.902) 21.616 5.090 ( -0.113 -0.214 -2.920) 2.930 5.154 ( -0.838 3.355 -6.433) 7.303 5.701 ( 9.045 4.399 -3.540) 10.662 6.214 ( -1.520 -2.423 0.602) 2.922 21.261 ( -2.621 -2.523 0.803) 3.725 33.611 ( -1.939 -1.348 4.528) 5.106 34.799 ( 5.574 3.239 -13.207) 14.697 ======================= 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| 3.706 ( 8.881 4.178 5.366) 11.185 3.927 ( 5.414 10.862 12.783) 17.626 5.024 ( -3.940 -3.641 -6.938) 8.770 5.162 ( -2.117 3.812 -6.684) 7.981 5.862 ( 5.075 1.737 5.814) 7.910 6.252 ( 5.424 1.304 -3.290) 6.476 21.206 ( -1.394 -1.497 -0.866) 2.221 33.568 ( -1.863 -0.387 3.964) 4.396 34.906 ( 4.585 0.562 -10.007) 11.021 ======================= 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| 3.869 ( 5.745 1.921 0.005) 6.057 4.091 ( 1.659 8.667 10.196) 13.484 4.916 ( -3.257 -3.384 -5.449) 7.194 5.161 ( -2.663 4.428 -5.659) 7.663 5.928 ( 2.045 -0.058 8.076) 8.331 6.371 ( 5.617 0.297 -5.190) 7.653 21.178 ( -0.485 -0.845 -2.007) 2.231 33.539 ( -1.521 0.693 3.730) 4.087 34.972 ( 3.544 -1.705 -6.910) 7.951 ======================= 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| 3.932 ( 0.718 -1.244 -2.201) 2.628 4.151 ( -3.390 5.872 8.959) 11.236 4.867 ( 0.658 -1.141 -4.014) 4.225 5.160 ( -2.742 4.749 -5.127) 7.507 5.945 ( 0.558 -0.967 8.207) 8.283 6.425 ( 1.468 -2.543 -5.510) 6.243 21.170 ( 0.231 -0.400 -2.406) 2.450 33.529 ( -0.840 1.454 3.675) 4.041 34.995 ( 1.907 -3.302 -5.654) 6.820 ======================= 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| 3.198 ( 5.260 9.111 19.343) 22.019 3.403 ( 8.177 14.164 19.651) 25.567 4.951 ( 6.165 10.679 18.678) 22.381 5.151 ( 1.236 2.141 -11.012) 11.286 5.458 ( 3.237 5.606 -17.601) 18.754 6.387 ( -6.129 -10.616 -0.593) 12.272 21.368 ( -3.031 -5.249 2.701) 6.636 33.667 ( -1.254 -2.173 5.400) 5.954 34.607 ( 4.944 8.563 -13.899) 17.058 ======================= 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| 3.400 ( 7.379 8.236 13.386) 17.363 3.691 ( 7.852 14.025 15.989) 22.672 5.088 ( 1.247 1.967 -0.361) 2.357 5.201 ( 0.438 4.259 -5.687) 7.119 5.602 ( 6.854 5.458 -7.000) 11.214 6.221 ( -3.189 -4.969 1.172) 6.019 21.275 ( -2.417 -3.451 1.030) 4.337 33.625 ( -1.271 -1.528 4.166) 4.616 34.750 ( 3.967 4.232 -13.101) 14.328 ======================= 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| 3.613 ( 7.738 6.924 7.004) 12.525 3.952 ( 5.989 12.884 12.554) 18.960 5.055 ( -3.332 -3.023 -8.189) 9.343 5.242 ( -1.187 5.395 -5.591) 7.859 5.777 ( 6.772 3.049 3.655) 8.278 6.185 ( 2.282 -0.702 -1.009) 2.592 21.213 ( -1.488 -2.159 -0.845) 2.755 33.594 ( -1.223 -0.114 3.402) 3.617 34.836 ( 3.384 0.277 -10.058) 10.615 ======================= 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| 3.798 ( 6.032 4.718 1.319) 7.770 4.154 ( 3.001 11.127 9.367) 14.851 4.946 ( -4.207 -3.818 -7.684) 9.556 5.271 ( -2.701 6.965 -4.717) 8.835 5.880 ( 3.352 0.101 7.878) 8.562 6.261 ( 5.953 -0.744 -3.881) 7.145 21.177 ( -0.642 -1.346 -2.385) 2.813 33.579 ( -1.400 1.636 3.103) 3.777 34.880 ( 3.465 -3.183 -6.527) 8.046 ======================= 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| 3.907 ( 2.315 1.689 -2.234) 3.633 4.273 ( -1.433 8.890 6.864) 11.323 4.857 ( -1.660 -2.370 -5.380) 6.108 5.287 ( -4.053 7.838 -3.796) 9.606 5.914 ( 1.540 -1.210 8.494) 8.717 6.338 ( 4.555 -3.517 -4.681) 7.418 21.161 ( 0.052 -0.840 -3.238) 3.346 33.575 ( -1.712 2.856 3.046) 4.513 34.898 ( 3.595 -5.450 -4.221) 7.775 ======================= 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| 3.580 ( 5.294 9.170 7.416) 12.927 3.966 ( 7.364 12.754 12.462) 19.293 5.071 ( -1.899 -3.289 -8.449) 9.263 5.287 ( 2.431 4.210 -5.412) 7.275 5.723 ( 3.463 5.999 2.846) 7.489 6.161 ( -0.542 -0.939 0.005) 1.084 21.215 ( -1.426 -2.470 -0.876) 2.983 33.605 ( -0.193 -0.334 3.067) 3.091 34.806 ( 0.750 1.299 -9.905) 10.018 ======================= 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| 3.758 ( 5.167 6.926 1.699) 8.807 4.199 ( 5.096 11.219 8.969) 15.241 4.977 ( -3.660 -4.407 -9.207) 10.844 5.372 ( 0.439 7.277 -4.328) 8.479 5.824 ( 3.261 1.587 7.457) 8.292 6.173 ( 2.461 -0.762 -2.232) 3.408 21.175 ( -0.831 -1.574 -2.712) 3.244 33.612 ( 0.006 1.924 2.489) 3.146 34.808 ( 0.675 -2.957 -6.000) 6.723 ======================= 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| 3.888 ( 3.019 3.890 -2.541) 5.541 4.367 ( 1.757 9.648 5.767) 11.377 4.872 ( -3.153 -3.490 -7.149) 8.557 5.442 ( -2.582 9.664 -2.987) 10.440 5.872 ( 1.937 -0.753 8.799) 9.041 6.214 ( 4.378 -4.035 -3.403) 6.858 21.153 ( -0.219 -1.023 -4.027) 4.161 33.637 ( -0.877 3.935 2.308) 4.646 34.782 ( 2.046 -6.206 -2.844) 7.126 ======================= 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| 3.935 ( -0.600 1.039 -4.120) 4.291 4.438 ( -4.016 6.955 4.137) 9.034 4.820 ( 0.766 -1.327 -5.701) 5.903 5.470 ( -5.603 9.705 -2.431) 11.467 5.884 ( 0.931 -1.612 9.008) 9.198 6.233 ( 3.791 -6.566 -3.670) 8.424 21.146 ( 0.370 -0.641 -4.504) 4.564 33.651 ( -2.459 4.258 2.276) 5.418 34.766 ( 3.982 -6.897 -1.629) 8.129 ======================= 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| 3.881 ( 2.822 4.888 -2.642) 6.232 4.401 ( 4.987 8.637 5.428) 11.355 4.884 ( -2.634 -4.562 -8.059) 9.628 5.527 ( 4.356 7.545 -2.908) 9.185 5.845 ( 0.375 0.650 8.867) 8.899 6.145 ( -1.198 -2.075 -2.489) 3.455 21.149 ( -0.547 -0.948 -4.349) 4.485 33.668 ( 1.896 3.285 1.941) 4.260 34.728 ( -2.592 -4.489 -2.233) 5.644 ======================= 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| 3.948 ( 0.798 2.019 -5.010) 5.460 4.541 ( 0.956 7.269 3.010) 7.925 4.801 ( -1.458 -3.599 -6.734) 7.773 5.651 ( -1.698 10.400 -1.993) 10.725 5.855 ( 0.822 -0.752 9.398) 9.464 6.099 ( 1.961 -6.954 -2.517) 7.651 21.136 ( -0.043 -0.562 -5.307) 5.337 33.726 ( -0.325 4.249 1.625) 4.561 34.651 ( 0.666 -5.858 0.116) 5.897 ======================= 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| 3.969 ( -0.000 -0.000 -5.809) 5.809 4.636 ( -0.000 -0.000 3.837) 3.837 4.744 ( 0.000 0.000 -8.495) 8.495 5.803 ( -0.000 -0.000 -2.236) 2.236 5.846 ( -0.000 -0.000 9.882) 9.882 5.984 ( 0.000 0.000 -1.796) 1.796 21.130 ( -0.000 -0.000 -5.791) 5.791 33.776 ( -0.000 -0.000 1.240) 1.240 34.583 ( -0.000 -0.000 1.367) 1.367 ======================= 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| 3.269 ( 0.000 0.000 27.867) 27.867 3.269 ( -0.000 0.000 27.867) 27.867 4.740 ( 0.000 0.000 -19.330) 19.330 4.740 ( 0.000 0.000 -19.330) 19.330 5.055 ( 0.000 0.000 37.408) 37.408 6.884 ( 0.000 0.000 -18.280) 18.280 21.820 ( 0.000 0.000 0.297) 0.297 33.932 ( 0.000 0.000 6.387) 6.387 33.932 ( 0.000 0.000 6.387) 6.387 ======================= 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| 3.316 ( 3.997 2.308 27.022) 27.413 3.321 ( 4.243 2.450 27.316) 27.752 4.749 ( 0.831 0.480 -18.890) 18.914 4.775 ( 2.946 1.701 -19.736) 20.027 5.084 ( 2.552 1.473 35.262) 35.385 6.812 ( -5.875 -3.392 -16.620) 17.951 21.767 ( -4.244 -2.450 0.824) 4.969 33.916 ( -1.348 -0.778 6.129) 6.324 33.989 ( 4.638 2.678 3.579) 6.442 ======================= 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| 3.448 ( 6.070 3.504 25.684) 26.623 3.449 ( 7.158 4.133 24.777) 26.119 4.778 ( 1.536 0.887 -17.649) 17.738 4.865 ( 4.175 2.410 -20.412) 20.974 5.182 ( 5.984 3.455 29.227) 30.032 6.629 ( -9.051 -5.226 -12.401) 16.218 21.637 ( -6.489 -3.747 1.640) 7.671 33.871 ( -2.422 -1.398 5.450) 6.125 34.130 ( 6.964 4.021 -2.338) 8.374 ======================= 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| 3.588 ( 5.680 3.280 22.471) 23.409 3.641 ( 8.960 5.173 21.788) 24.119 4.819 ( 1.983 1.145 -15.810) 15.975 4.944 ( 2.165 1.250 -18.748) 18.914 5.371 ( 10.095 5.828 19.466) 22.689 6.418 ( -8.367 -4.831 -7.185) 12.040 21.480 ( -6.525 -3.767 1.717) 7.728 33.806 ( -3.022 -1.744 4.584) 5.761 34.302 ( 7.549 4.358 -7.145) 11.271 ======================= 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| 3.709 ( 4.520 2.610 16.981) 17.765 3.858 ( 9.231 5.329 18.687) 21.513 4.868 ( 2.060 1.190 -13.639) 13.845 4.957 ( -1.037 -0.599 -15.861) 15.906 5.636 ( 11.867 6.851 10.848) 17.477 6.261 ( -4.684 -2.704 -2.799) 6.090 21.341 ( -5.256 -3.035 0.978) 6.147 33.733 ( -3.069 -1.772 3.788) 5.187 34.482 ( 7.716 4.455 -8.885) 12.583 ======================= 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| 3.799 ( 3.132 1.808 9.617) 10.275 4.063 ( 8.018 4.629 15.898) 18.397 4.909 ( -2.682 -1.548 -11.944) 12.339 4.913 ( 1.740 1.005 -11.420) 11.595 5.897 ( 9.605 5.546 6.518) 12.865 6.204 ( -0.097 -0.056 -1.233) 1.238 21.237 ( -3.580 -2.067 -0.078) 4.135 33.666 ( -2.599 -1.501 3.224) 4.405 34.661 ( 7.372 4.256 -7.981) 11.669 ======================= 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| 3.855 ( 1.667 0.962 2.240) 2.953 4.224 ( 5.486 3.167 13.709) 15.102 4.849 ( -2.145 -1.239 -7.184) 7.599 4.947 ( 1.118 0.646 -9.490) 9.577 6.051 ( 3.413 1.970 6.031) 7.204 6.259 ( 4.229 2.442 -2.670) 5.566 21.172 ( -2.000 -1.155 -0.977) 2.508 33.615 ( -1.727 -0.997 2.917) 3.533 34.816 ( 5.597 3.231 -5.965) 8.795 ======================= 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| 3.879 ( 0.479 0.276 -2.408) 2.471 4.312 ( 1.960 1.131 12.448) 12.652 4.815 ( -0.733 -0.423 -3.891) 3.982 4.965 ( 0.376 0.217 -8.309) 8.320 6.091 ( 0.654 0.377 5.757) 5.807 6.345 ( 2.219 1.281 -3.387) 4.247 21.141 ( -0.635 -0.367 -1.468) 1.640 33.587 ( -0.604 -0.349 2.797) 2.883 34.910 ( 2.119 1.223 -4.455) 5.083 ======================= 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| 3.395 ( 3.010 5.213 25.949) 26.638 3.423 ( 4.096 7.095 25.758) 27.029 4.768 ( 0.802 1.389 -17.932) 18.003 4.839 ( 2.466 4.271 -20.665) 21.245 5.146 ( 2.762 4.784 31.452) 31.934 6.685 ( -4.948 -8.570 -13.700) 16.900 21.676 ( -3.544 -6.138 1.465) 7.238 33.884 ( -1.335 -2.313 5.618) 6.220 34.089 ( 3.864 6.692 -0.667) 7.756 ======================= 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| 3.515 ( 4.965 3.868 23.797) 24.615 3.596 ( 5.987 8.921 22.839) 25.240 4.805 ( 1.410 1.757 -16.526) 16.678 4.928 ( 2.417 3.413 -20.298) 20.725 5.286 ( 6.603 6.884 23.908) 25.741 6.490 ( -6.847 -7.951 -9.054) 13.859 21.535 ( -5.085 -5.936 1.791) 8.019 33.826 ( -2.089 -2.908 4.756) 5.953 34.243 ( 5.524 6.729 -5.614) 10.359 ======================= 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| 3.637 ( 5.281 2.274 19.727) 20.548 3.803 ( 6.573 9.662 19.324) 22.582 4.848 ( 1.429 1.316 -15.223) 15.347 4.978 ( 0.027 2.159 -16.836) 16.974 5.512 ( 10.091 7.822 14.490) 19.313 6.310 ( -5.286 -5.338 -4.321) 8.666 21.390 ( -4.839 -4.899 1.305) 7.009 33.756 ( -2.300 -2.960 3.857) 5.378 34.412 ( 6.152 6.130 -8.342) 12.042 ======================= 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| 3.743 ( 4.529 1.276 13.405) 14.206 4.012 ( 6.068 9.014 15.932) 19.285 4.866 ( 0.415 -1.650 -14.262) 14.363 4.988 ( -1.709 4.118 -11.886) 12.695 5.775 ( 10.645 6.521 8.135) 14.900 6.209 ( -1.713 -2.281 -1.393) 3.174 21.271 ( -3.627 -3.673 0.283) 5.170 33.689 ( -2.147 -2.296 3.173) 4.466 34.582 ( 6.587 5.012 -8.300) 11.721 ======================= 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| 3.820 ( 3.079 0.612 5.940) 6.719 4.190 ( 4.501 7.235 13.041) 15.578 4.833 ( -0.608 -3.443 -10.712) 11.268 5.011 ( -2.056 6.425 -8.422) 10.790 5.986 ( 6.766 3.057 6.078) 9.595 6.207 ( 2.822 0.219 -1.696) 3.300 21.189 ( -2.138 -2.601 -0.780) 3.457 33.637 ( -1.818 -1.089 2.788) 3.502 34.739 ( 6.348 3.059 -6.528) 9.605 ======================= 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| 3.863 ( 1.506 0.046 -0.259) 1.529 4.309 ( 1.927 4.877 10.990) 12.177 4.793 ( 0.009 -2.876 -6.327) 6.950 5.037 ( -2.915 6.989 -6.630) 10.065 6.070 ( 2.028 0.093 5.917) 6.256 6.290 ( 4.689 0.331 -2.978) 5.564 21.142 ( -0.719 -1.743 -1.525) 2.425 33.604 ( -1.344 0.186 2.633) 2.962 34.856 ( 4.596 0.388 -4.586) 6.504 ======================= 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| 3.876 ( 0.291 -0.504 -2.657) 2.721 4.352 ( -1.477 2.559 10.220) 10.639 4.779 ( 1.194 -2.068 -4.500) 5.095 5.047 ( -3.921 6.791 -5.983) 9.863 6.086 ( 0.486 -0.841 5.738) 5.820 6.337 ( 1.208 -2.092 -3.275) 4.070 21.127 ( 0.577 -0.999 -1.787) 2.127 33.593 ( -0.598 1.035 2.598) 2.860 34.899 ( 1.275 -2.208 -3.773) 4.554 ======================= 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| 3.599 ( 2.536 4.393 20.575) 21.191 3.797 ( 6.084 10.539 19.468) 22.958 4.843 ( 0.948 1.642 -15.897) 16.010 4.990 ( 1.540 2.667 -17.700) 17.966 5.460 ( 5.779 10.010 16.728) 20.333 6.331 ( -4.143 -7.176 -4.973) 9.664 21.408 ( -3.613 -6.258 1.389) 7.359 33.760 ( -1.949 -3.376 3.747) 5.408 34.390 ( 4.288 7.427 -7.887) 11.651 ======================= 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| 3.690 ( 3.399 2.889 15.379) 16.013 4.010 ( 5.768 10.268 15.508) 19.473 4.855 ( -0.307 -0.850 -15.832) 15.858 5.044 ( 0.736 4.543 -12.236) 13.073 5.679 ( 8.054 8.331 10.230) 15.457 6.215 ( -2.422 -3.810 -1.786) 4.855 21.289 ( -3.327 -4.876 0.413) 5.918 33.696 ( -1.631 -2.666 2.857) 4.235 34.538 ( 4.677 5.924 -8.017) 11.011 ======================= 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| 3.773 ( 3.208 1.776 8.752) 9.489 4.198 ( 4.318 8.816 11.471) 15.098 4.820 ( -1.246 -2.495 -12.994) 13.290 5.110 ( -0.449 7.543 -7.787) 10.851 5.891 ( 7.752 4.689 6.601) 11.210 6.171 ( 0.495 -1.472 -0.812) 1.753 21.196 ( -2.312 -3.671 -0.786) 4.409 33.652 ( -1.160 -1.056 2.335) 2.813 34.670 ( 4.865 3.343 -6.404) 8.710 ======================= 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| 3.834 ( 2.107 0.844 2.261) 3.203 4.335 ( 2.198 6.690 7.983) 10.645 4.775 ( -0.883 -2.215 -8.218) 8.557 5.173 ( -2.383 9.475 -5.048) 10.998 6.022 ( 3.833 0.672 6.082) 7.220 6.204 ( 4.213 -0.832 -2.067) 4.766 21.134 ( -1.029 -2.740 -1.808) 3.440 33.633 ( -1.086 0.893 2.155) 2.573 34.772 ( 4.640 -0.062 -4.230) 6.279 ======================= 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| 3.863 ( 0.776 0.077 -1.791) 1.953 4.408 ( -0.509 4.566 5.827) 7.421 4.749 ( 0.095 -1.502 -4.682) 4.918 5.212 ( -4.588 9.977 -3.660) 11.576 6.060 ( 1.349 -0.970 5.881) 6.111 6.265 ( 3.857 -2.889 -2.708) 5.527 21.104 ( 0.282 -1.973 -2.379) 3.104 33.628 ( -1.341 2.209 2.136) 3.353 34.827 ( 3.437 -3.119 -2.747) 5.393 ======================= 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| 3.752 ( 1.835 3.178 9.646) 10.320 4.206 ( 5.044 8.737 10.844) 14.811 4.820 ( -1.312 -2.272 -13.833) 14.080 5.157 ( 3.611 6.254 -7.740) 10.585 5.840 ( 4.179 7.237 7.203) 11.033 6.159 ( -0.977 -1.692 -0.557) 2.032 21.197 ( -2.359 -4.085 -0.813) 4.787 33.657 ( -0.609 -1.054 2.069) 2.401 34.643 ( 2.483 4.301 -6.228) 7.965 ======================= 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| 3.812 ( 1.818 1.998 3.639) 4.532 4.358 ( 3.176 6.795 6.031) 9.625 4.774 ( -1.216 -1.926 -9.304) 9.579 5.285 ( 1.538 9.460 -4.381) 10.538 5.962 ( 3.871 2.412 5.986) 7.525 6.145 ( 0.996 -1.296 -0.874) 1.853 21.126 ( -1.533 -3.117 -2.045) 4.031 33.654 ( 0.049 1.321 1.690) 2.146 34.709 ( 2.261 0.430 -3.795) 4.439 ======================= 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| 3.853 ( 0.994 0.948 -0.938) 1.664 4.455 ( 0.931 5.059 2.051) 5.537 4.741 ( -0.662 -1.251 -4.593) 4.806 5.389 ( -2.240 11.438 -2.350) 11.890 6.022 ( 2.025 -0.434 6.030) 6.376 6.162 ( 3.311 -3.473 -1.829) 5.135 21.081 ( -0.370 -2.335 -2.942) 3.774 33.676 ( -0.578 3.330 1.603) 3.741 34.735 ( 2.599 -3.312 -1.758) 4.562 ======================= 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| 3.866 ( -0.096 0.167 -2.624) 2.631 4.490 ( -1.959 3.392 0.263) 3.926 4.728 ( 0.380 -0.658 -2.391) 2.509 5.428 ( -6.279 10.876 -1.698) 12.672 6.036 ( 0.723 -1.253 6.014) 6.186 6.175 ( 3.271 -5.665 -2.093) 6.868 21.066 ( 0.919 -1.592 -3.268) 3.749 33.690 ( -2.089 3.617 1.602) 4.474 34.740 ( 2.860 -4.954 -0.966) 5.801 ======================= 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| 3.849 ( 0.842 1.458 -0.609) 1.790 4.473 ( 2.619 4.537 0.639) 5.278 4.741 ( -0.788 -1.364 -4.593) 4.855 5.478 ( 5.190 8.989 -2.063) 10.582 5.995 ( 0.561 0.972 5.694) 5.804 6.111 ( -1.246 -2.158 -0.880) 2.642 21.072 ( -1.214 -2.102 -3.170) 3.993 33.701 ( 1.710 2.961 1.343) 3.674 34.692 ( -1.047 -1.814 -1.323) 2.478 ======================= 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| 3.869 ( 0.249 0.593 -2.910) 2.980 4.540 ( 0.287 3.256 -3.793) 5.007 4.719 ( -0.271 -1.019 -0.305) 1.098 5.622 ( -1.411 11.011 -0.980) 11.144 6.010 ( 1.256 -0.764 5.545) 5.736 6.062 ( 1.032 -6.016 -0.819) 6.159 21.043 ( -0.075 -1.359 -3.832) 4.067 33.754 ( -0.205 3.754 1.173) 3.938 34.655 ( 0.792 -3.954 0.215) 4.038 ======================= 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| 3.875 ( -0.000 -0.000 -3.533) 3.533 4.577 ( -0.000 -0.000 -7.601) 7.601 4.705 ( 0.000 0.000 2.942) 2.942 5.778 ( -0.000 -0.000 -0.549) 0.549 5.951 ( 0.000 0.000 -1.457) 1.457 6.010 ( -0.000 -0.000 6.389) 6.389 21.029 ( -0.000 -0.000 -4.169) 4.169 33.799 ( -0.000 -0.000 0.951) 0.951 34.608 ( -0.000 -0.000 1.027) 1.027 ======================= 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| 3.788 ( 0.000 0.000 22.929) 22.929 3.788 ( 0.000 0.000 22.929) 22.929 4.334 ( 0.000 0.000 -20.088) 20.088 4.334 ( 0.000 0.000 -20.088) 20.088 5.698 ( 0.000 0.000 24.322) 24.322 6.498 ( 0.000 0.000 -17.824) 17.824 21.824 ( 0.000 -0.000 0.109) 0.109 34.020 ( 0.000 0.000 2.300) 2.300 34.020 ( 0.000 0.000 2.300) 2.300 ======================= 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| 3.821 ( 2.796 1.614 22.341) 22.573 3.838 ( 3.998 2.308 23.576) 24.024 4.353 ( 1.612 0.931 -19.623) 19.711 4.359 ( 2.054 1.186 -21.086) 21.219 5.690 ( -0.533 -0.308 22.735) 22.743 6.457 ( -3.277 -1.892 -16.369) 16.800 21.778 ( -3.781 -2.183 0.252) 4.373 34.001 ( -1.643 -0.948 2.207) 2.910 34.042 ( 1.806 1.043 1.424) 2.525 ======================= 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| 3.915 ( 5.131 2.963 20.780) 21.608 3.950 ( 4.837 2.793 24.432) 25.062 4.407 ( 2.929 1.691 -18.371) 18.680 4.427 ( 3.692 2.132 -22.866) 23.260 5.686 ( 0.474 0.274 18.481) 18.489 6.358 ( -4.824 -2.785 -12.566) 13.745 21.657 ( -6.191 -3.574 0.487) 7.165 33.946 ( -2.904 -1.677 1.963) 3.886 34.104 ( 3.547 2.048 -0.518) 4.129 ======================= 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| 4.034 ( 1.889 1.091 21.319) 21.430 4.055 ( 6.615 3.819 18.723) 20.221 4.487 ( 3.728 2.152 -16.676) 17.222 4.525 ( 4.437 2.562 -20.941) 21.559 5.728 ( 3.375 1.948 12.909) 13.484 6.250 ( -3.959 -2.286 -7.848) 9.082 21.502 ( -6.735 -3.888 0.517) 7.794 33.869 ( -3.534 -2.041 1.652) 4.403 34.210 ( 5.504 3.178 -2.235) 6.737 ======================= 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| 4.034 ( -1.676 -0.968 13.539) 13.676 4.217 ( 6.962 4.020 16.631) 18.472 4.577 ( 3.911 2.258 -14.877) 15.548 4.622 ( 3.578 2.065 -14.217) 14.805 5.847 ( 6.564 3.790 7.720) 10.819 6.183 ( -1.701 -0.982 -3.938) 4.401 21.353 ( -5.815 -3.357 0.282) 6.720 33.786 ( -3.480 -2.009 1.366) 4.244 34.363 ( 7.493 4.326 -2.961) 9.145 ======================= 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| 3.971 ( -3.346 -1.932 6.060) 7.187 4.372 ( 6.046 3.490 14.704) 16.277 4.665 ( 3.497 2.019 -13.128) 13.735 4.690 ( 2.318 1.338 -7.567) 8.026 6.017 ( 7.415 4.281 4.462) 9.655 6.168 ( 0.343 0.198 -2.026) 2.064 21.235 ( -4.177 -2.411 -0.071) 4.823 33.711 ( -2.853 -1.647 1.163) 3.494 34.553 ( 8.337 4.813 -2.736) 10.008 ======================= 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| 3.894 ( -2.875 -1.660 1.295) 3.564 4.492 ( 4.021 2.321 12.947) 13.754 4.733 ( 1.367 0.789 -3.464) 3.806 4.737 ( 2.507 1.447 -11.448) 11.808 6.148 ( 2.472 1.427 3.602) 4.596 6.213 ( 4.134 2.387 -2.130) 5.227 21.158 ( -2.415 -1.394 -0.379) 2.814 33.655 ( -1.845 -1.065 1.052) 2.376 34.735 ( 6.742 3.893 -2.073) 8.057 ======================= 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| 3.846 ( -1.090 -0.630 -0.847) 1.518 4.556 ( 1.387 0.801 11.707) 11.816 4.755 ( 0.468 0.270 -1.709) 1.792 4.778 ( 0.934 0.539 -10.228) 10.285 6.174 ( 0.424 0.245 2.302) 2.354 6.298 ( 2.114 1.221 -1.295) 2.764 21.121 ( -0.779 -0.450 -0.546) 1.052 33.626 ( -0.635 -0.367 1.010) 1.248 34.849 ( 2.607 1.505 -1.558) 3.390 ======================= 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| 3.881 ( 2.366 4.098 21.491) 22.006 3.923 ( 3.167 5.485 24.123) 24.941 4.389 ( 1.465 2.537 -18.952) 19.177 4.406 ( 2.006 3.474 -22.313) 22.671 5.684 ( -0.020 -0.034 19.826) 19.826 6.387 ( -2.689 -4.658 -13.747) 14.762 21.695 ( -3.314 -5.740 0.434) 6.642 33.961 ( -1.630 -2.823 2.016) 3.833 34.086 ( 1.877 3.250 0.053) 3.753 ======================= 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| 3.975 ( 3.723 2.524 21.159) 21.632 4.038 ( 3.365 5.464 21.080) 22.035 4.451 ( 2.494 2.427 -18.051) 18.384 4.499 ( 3.543 5.127 -21.266) 22.161 5.703 ( 1.616 1.627 14.988) 15.162 6.285 ( -3.423 -4.031 -9.527) 10.896 21.558 ( -5.108 -5.975 0.537) 7.879 33.892 ( -2.454 -3.560 1.697) 4.645 34.173 ( 3.485 4.608 -1.651) 6.009 ======================= 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| 4.027 ( 0.941 -1.102 17.957) 18.015 4.163 ( 4.584 5.601 14.893) 16.559 4.522 ( 3.121 1.545 -15.479) 15.866 4.625 ( 3.297 7.090 -15.936) 17.751 5.783 ( 4.638 3.483 9.740) 11.337 6.201 ( -2.165 -2.404 -5.310) 6.218 21.407 ( -5.217 -5.321 0.388) 7.462 33.809 ( -2.556 -3.633 1.371) 4.649 34.302 ( 5.269 5.724 -2.702) 8.235 ======================= 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| 3.995 ( -1.928 -2.633 9.861) 10.387 4.303 ( 5.480 3.843 11.643) 13.430 4.589 ( 3.254 0.573 -11.051) 11.535 4.748 ( 1.270 8.936 -10.161) 13.591 5.929 ( 7.067 4.095 5.589) 9.897 6.163 ( -0.238 -0.936 -2.498) 2.678 21.274 ( -4.139 -4.268 0.050) 5.945 33.733 ( -2.231 -2.866 1.131) 3.804 34.470 ( 6.897 5.848 -2.800) 9.466 ======================= 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| 3.924 ( -2.709 -2.510 3.496) 5.085 4.425 ( 5.092 1.453 9.243) 10.653 4.645 ( 2.769 -0.045 -6.882) 7.418 4.848 ( -1.118 10.299 -6.408) 12.182 6.090 ( 6.255 2.602 3.941) 7.837 6.171 ( 1.864 0.049 -2.014) 2.744 21.178 ( -2.524 -3.195 -0.314) 4.084 33.675 ( -1.771 -1.506 0.999) 2.530 34.651 ( 7.184 4.376 -2.247) 8.707 ======================= 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| 3.862 ( -1.768 -1.430 0.053) 2.274 4.506 ( 3.648 -0.800 7.621) 8.487 4.683 ( 1.802 -0.527 -4.339) 4.728 4.915 ( -3.448 10.608 -4.453) 12.010 6.158 ( 1.378 -0.251 2.632) 2.982 6.247 ( 4.547 0.535 -1.396) 4.787 21.121 ( -0.833 -2.237 -0.570) 2.454 33.641 ( -1.232 -0.111 0.947) 1.558 34.793 ( 5.118 1.531 -1.593) 5.574 ======================= 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| 3.838 ( 0.085 -0.147 -0.991) 1.005 4.534 ( 1.461 -2.530 7.036) 7.619 4.696 ( 0.648 -1.122 -3.525) 3.755 4.939 ( -5.679 9.836 -3.843) 11.991 6.168 ( 0.482 -0.835 2.222) 2.422 6.292 ( 1.056 -1.829 -1.204) 2.431 21.102 ( 0.772 -1.337 -0.661) 1.679 33.629 ( -0.456 0.790 0.935) 1.306 34.848 ( 0.917 -1.588 -1.314) 2.256 ======================= 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| 4.008 ( 0.302 0.522 19.435) 19.444 4.154 ( 3.304 5.722 13.718) 15.226 4.503 ( 1.544 2.674 -15.553) 15.857 4.633 ( 4.493 7.782 -16.101) 18.439 5.759 ( 2.343 4.058 10.610) 11.598 6.208 ( -1.891 -3.275 -5.887) 6.997 21.426 ( -3.883 -6.726 0.414) 7.778 33.811 ( -2.353 -4.076 1.317) 4.887 34.287 ( 3.751 6.497 -2.508) 7.911 ======================= 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| 3.992 ( -0.980 -2.240 13.173) 13.398 4.266 ( 3.482 4.319 6.915) 8.865 4.560 ( 2.025 2.357 -9.898) 10.374 4.801 ( 3.992 9.931 -9.984) 14.637 5.867 ( 4.653 4.598 6.602) 9.293 6.159 ( -0.788 -1.601 -2.955) 3.452 21.294 ( -3.790 -5.607 0.092) 6.768 33.735 ( -1.816 -3.324 0.996) 3.917 34.431 ( 4.862 6.629 -2.654) 8.639 ======================= 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| 3.937 ( -1.992 -2.844 6.159) 7.071 4.363 ( 3.734 2.157 3.218) 5.381 4.619 ( 1.901 2.312 -4.654) 5.533 4.962 ( 1.496 11.785 -5.461) 13.074 6.004 ( 6.067 3.157 3.927) 7.887 6.146 ( 0.562 -0.786 -1.446) 1.739 21.184 ( -2.747 -4.483 -0.319) 5.267 33.684 ( -1.094 -1.597 0.819) 2.102 34.584 ( 5.533 4.923 -2.168) 7.717 ======================= 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| 3.877 ( -1.825 -1.989 1.507) 3.092 4.438 ( 3.312 0.255 1.797) 3.777 4.669 ( 1.143 1.937 -1.776) 2.865 5.086 ( -1.845 12.741 -2.936) 13.205 6.117 ( 3.534 0.212 3.476) 4.961 6.168 ( 3.429 -0.568 -1.837) 3.932 21.108 ( -1.230 -3.507 -0.675) 3.777 33.662 ( -0.886 0.470 0.765) 1.261 34.714 ( 5.207 1.622 -1.446) 5.642 ======================= 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| 3.840 ( -0.688 -0.719 -0.581) 1.152 4.480 ( 1.976 -1.242 1.330) 2.686 4.696 ( 0.059 1.274 -0.638) 1.426 5.152 ( -5.215 12.373 -1.894) 13.560 6.143 ( 1.058 -1.064 2.303) 2.749 6.227 ( 3.607 -2.493 -1.056) 4.510 21.070 ( 0.419 -2.607 -0.875) 2.782 33.658 ( -1.123 1.843 0.765) 2.290 34.790 ( 3.321 -1.833 -0.941) 3.908 ======================= 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| 3.939 ( -1.626 -2.817 7.398) 8.082 4.341 ( 1.857 3.217 0.844) 3.809 4.616 ( 1.702 2.948 -3.974) 5.232 5.013 ( 6.057 10.492 -5.177) 13.175 5.963 ( 2.735 4.737 4.132) 6.855 6.136 ( -0.378 -0.655 -1.356) 1.552 21.185 ( -2.858 -4.950 -0.330) 5.726 33.685 ( -0.835 -1.447 0.716) 1.817 34.560 ( 3.342 5.788 -2.090) 7.002 ======================= 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| 3.884 ( -1.520 -2.247 2.676) 3.811 4.400 ( 2.070 1.755 -1.116) 2.934 4.672 ( 1.302 2.547 -0.948) 3.014 5.212 ( 2.900 12.343 -2.362) 12.897 6.051 ( 3.534 1.387 2.636) 4.622 6.130 ( 0.447 -0.783 -0.607) 1.087 21.097 ( -1.913 -3.964 -0.762) 4.467 33.678 ( 0.094 0.997 0.591) 1.163 34.658 ( 3.066 2.219 -1.277) 3.994 ======================= 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| 3.845 ( -0.924 -1.077 -0.014) 1.419 4.446 ( 1.572 0.576 -1.459) 2.220 4.709 ( 0.400 1.813 0.248) 1.873 5.352 ( -1.959 13.221 -1.065) 13.408 6.107 ( 2.470 -1.227 2.454) 3.692 6.136 ( 2.223 -2.496 -0.870) 3.453 21.040 ( -0.447 -3.065 -1.079) 3.280 33.699 ( -0.396 3.008 0.571) 3.087 34.712 ( 2.868 -1.748 -0.582) 3.408 ======================= 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| 3.832 ( 0.075 -0.131 -0.846) 0.859 4.463 ( 0.262 -0.454 -1.506) 1.594 4.722 ( -0.641 1.110 0.579) 1.406 5.403 ( -6.913 11.973 -0.710) 13.844 6.119 ( 0.735 -1.272 2.230) 2.671 6.147 ( 2.948 -5.106 -0.781) 5.947 21.021 ( 1.227 -2.125 -1.194) 2.729 33.712 ( -1.888 3.270 0.575) 3.820 34.728 ( 2.246 -3.889 -0.311) 4.502 ======================= 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| 3.848 ( -0.749 -1.298 0.247) 1.519 4.435 ( 0.902 1.562 -2.338) 2.953 4.715 ( 0.959 1.660 0.420) 1.963 5.447 ( 6.003 10.398 -0.879) 12.039 6.059 ( -0.355 -0.614 0.949) 1.185 6.113 ( -0.446 -0.773 0.833) 1.220 21.028 ( -1.582 -2.741 -1.161) 3.371 33.720 ( 1.623 2.810 0.477) 3.280 34.674 ( -0.227 -0.394 -0.426) 0.623 ======================= 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| 3.831 ( -0.248 -0.366 -0.905) 1.007 4.459 ( 0.408 0.597 -2.674) 2.770 4.738 ( 0.081 0.946 0.925) 1.326 5.609 ( -1.278 11.653 -0.320) 11.727 6.034 ( 1.875 -5.810 -0.368) 6.117 6.103 ( 0.164 -0.707 2.045) 2.170 20.990 ( -0.092 -1.803 -1.397) 2.283 33.771 ( -0.135 3.513 0.428) 3.542 34.658 ( 0.854 -2.942 0.104) 3.065 ======================= 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| 3.828 ( -0.000 -0.000 -1.183) 1.183 4.466 ( -0.000 -0.000 -3.026) 3.026 4.747 ( -0.000 -0.000 1.114) 1.114 5.773 ( -0.000 -0.000 -0.038) 0.038 5.930 ( 0.000 0.000 -0.571) 0.571 6.096 ( -0.000 -0.000 2.208) 2.208 20.971 ( -0.000 -0.000 -1.517) 1.517 33.812 ( -0.000 -0.000 0.358) 0.358 34.622 ( -0.000 -0.000 0.382) 0.382 =================== 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 3046.518 3046.518 1472.451 -0.000 -0.000 -0.000 3/26325 20.0 1521.674 1521.674 1226.567 -0.000 0.000 -0.000 3/26325 30.0 589.202 589.202 494.320 -0.000 0.000 -0.000 3/26325 40.0 267.688 267.688 236.216 -0.000 0.000 -0.000 3/26325 50.0 161.472 161.472 152.189 -0.000 0.000 -0.000 3/26325 60.0 117.430 117.430 117.849 -0.000 0.000 -0.000 3/26325 70.0 94.714 94.714 100.459 -0.000 0.000 -0.000 3/26325 80.0 80.960 80.960 90.393 -0.000 0.000 -0.000 3/26325 90.0 71.636 71.636 84.783 -0.000 0.000 -0.000 3/26325 100.0 64.791 64.791 83.220 -0.000 0.000 -0.000 3/26325 110.0 59.472 59.472 86.244 -0.000 0.000 -0.000 3/26325 120.0 55.167 55.167 94.629 -0.000 0.000 -0.000 3/26325 130.0 51.576 51.576 109.007 -0.000 0.000 -0.000 3/26325 140.0 48.511 48.511 129.691 -0.000 0.000 -0.000 3/26325 150.0 45.849 45.849 156.637 -0.000 0.000 -0.000 3/26325 160.0 43.506 43.506 189.487 -0.000 0.000 -0.000 3/26325 170.0 41.420 41.420 227.648 -0.000 0.000 -0.000 3/26325 180.0 39.546 39.546 270.380 -0.000 0.000 -0.000 3/26325 190.0 37.849 37.849 316.870 -0.000 0.000 -0.000 3/26325 200.0 36.303 36.303 366.301 -0.000 0.000 -0.000 3/26325 210.0 34.886 34.886 417.889 -0.000 0.000 -0.000 3/26325 220.0 33.582 33.582 470.917 -0.000 0.000 -0.000 3/26325 230.0 32.376 32.376 524.748 -0.000 0.000 -0.000 3/26325 240.0 31.258 31.258 578.831 -0.000 0.000 -0.000 3/26325 250.0 30.217 30.217 632.703 -0.000 0.000 -0.000 3/26325 260.0 29.245 29.245 685.980 -0.000 0.000 -0.000 3/26325 270.0 28.336 28.336 738.354 -0.000 0.000 -0.000 3/26325 280.0 27.483 27.483 789.582 -0.000 0.000 -0.000 3/26325 290.0 26.681 26.681 839.479 -0.000 0.000 -0.000 3/26325 300.0 25.926 25.926 887.909 -0.000 0.000 -0.000 3/26325 310.0 25.214 25.214 934.776 -0.000 0.000 -0.000 3/26325 320.0 24.541 24.541 980.019 -0.000 0.000 -0.000 3/26325 330.0 23.904 23.904 1023.605 -0.000 0.000 -0.000 3/26325 340.0 23.300 23.300 1065.523 -0.000 0.000 -0.000 3/26325 350.0 22.727 22.727 1105.780 -0.000 0.000 -0.000 3/26325 360.0 22.182 22.182 1144.398 -0.000 0.000 -0.000 3/26325 370.0 21.664 21.664 1181.409 -0.000 0.000 -0.000 3/26325 380.0 21.170 21.170 1216.854 -0.000 0.000 -0.000 3/26325 390.0 20.699 20.699 1250.779 -0.000 0.000 -0.000 3/26325 400.0 20.249 20.249 1283.235 -0.000 0.000 -0.000 3/26325 410.0 19.819 19.819 1314.276 -0.000 0.000 -0.000 3/26325 420.0 19.408 19.408 1343.956 -0.000 0.000 -0.000 3/26325 430.0 19.014 19.014 1372.333 -0.000 0.000 -0.000 3/26325 440.0 18.636 18.636 1399.461 -0.000 0.000 -0.000 3/26325 450.0 18.273 18.273 1425.396 -0.000 0.000 -0.000 3/26325 460.0 17.925 17.925 1450.191 -0.000 0.000 -0.000 3/26325 470.0 17.591 17.591 1473.901 -0.000 0.000 -0.000 3/26325 480.0 17.269 17.269 1496.576 -0.000 0.000 -0.000 3/26325 490.0 16.960 16.960 1518.265 -0.000 0.000 -0.000 3/26325 500.0 16.661 16.661 1539.017 -0.000 0.000 -0.000 3/26325 510.0 16.374 16.374 1558.875 -0.000 0.000 -0.000 3/26325 520.0 16.097 16.097 1577.886 -0.000 0.000 -0.000 3/26325 530.0 15.829 15.829 1596.089 -0.000 0.000 -0.000 3/26325 540.0 15.570 15.570 1613.524 -0.000 0.000 -0.000 3/26325 550.0 15.320 15.320 1630.230 -0.000 0.000 -0.000 3/26325 560.0 15.079 15.079 1646.242 -0.000 0.000 -0.000 3/26325 570.0 14.845 14.845 1661.594 -0.000 0.000 -0.000 3/26325 580.0 14.618 14.618 1676.320 -0.000 0.000 -0.000 3/26325 590.0 14.399 14.399 1690.448 -0.000 0.000 -0.000 3/26325 600.0 14.187 14.187 1704.009 -0.000 0.000 -0.000 3/26325 610.0 13.980 13.980 1717.030 -0.000 0.000 -0.000 3/26325 620.0 13.780 13.780 1729.536 -0.000 0.000 -0.000 3/26325 630.0 13.586 13.586 1741.554 -0.000 0.000 -0.000 3/26325 640.0 13.398 13.398 1753.105 -0.000 0.000 -0.000 3/26325 650.0 13.215 13.215 1764.213 -0.000 0.000 -0.000 3/26325 660.0 13.037 13.037 1774.899 -0.000 0.000 -0.000 3/26325 670.0 12.864 12.864 1785.181 -0.000 0.000 -0.000 3/26325 680.0 12.695 12.695 1795.079 -0.000 0.000 -0.000 3/26325 690.0 12.531 12.531 1804.611 -0.000 0.000 -0.000 3/26325 700.0 12.372 12.372 1813.793 -0.000 0.000 -0.000 3/26325 710.0 12.217 12.217 1822.641 -0.000 0.000 -0.000 3/26325 720.0 12.065 12.065 1831.172 -0.000 0.000 -0.000 3/26325 730.0 11.918 11.918 1839.398 -0.000 0.000 -0.000 3/26325 740.0 11.774 11.774 1847.333 -0.000 0.000 -0.000 3/26325 750.0 11.634 11.634 1854.991 -0.000 0.000 -0.000 3/26325 760.0 11.497 11.497 1862.383 -0.000 0.000 -0.000 3/26325 770.0 11.363 11.363 1869.522 -0.000 0.000 -0.000 3/26325 780.0 11.233 11.233 1876.418 -0.000 0.000 -0.000 3/26325 790.0 11.106 11.106 1883.081 -0.000 0.000 -0.000 3/26325 800.0 10.981 10.981 1889.521 -0.000 0.000 -0.000 3/26325 810.0 10.860 10.860 1895.749 -0.000 0.000 -0.000 3/26325 820.0 10.741 10.741 1901.772 -0.000 0.000 -0.000 3/26325 830.0 10.625 10.625 1907.600 -0.000 0.000 -0.000 3/26325 840.0 10.512 10.512 1913.240 -0.000 0.000 -0.000 3/26325 850.0 10.401 10.401 1918.700 -0.000 0.000 -0.000 3/26325 860.0 10.292 10.292 1923.987 -0.000 0.000 -0.000 3/26325 870.0 10.186 10.186 1929.108 -0.000 0.000 -0.000 3/26325 880.0 10.082 10.082 1934.071 -0.000 0.000 -0.000 3/26325 890.0 9.980 9.980 1938.880 -0.000 0.000 -0.000 3/26325 900.0 9.880 9.880 1943.543 -0.000 0.000 -0.000 3/26325 910.0 9.782 9.782 1948.065 -0.000 0.000 -0.000 3/26325 920.0 9.686 9.686 1952.451 -0.000 0.000 -0.000 3/26325 930.0 9.593 9.593 1956.707 -0.000 0.000 -0.000 3/26325 940.0 9.501 9.501 1960.837 -0.000 0.000 -0.000 3/26325 950.0 9.410 9.410 1964.847 -0.000 0.000 -0.000 3/26325 960.0 9.322 9.322 1968.740 -0.000 0.000 -0.000 3/26325 970.0 9.235 9.235 1972.522 -0.000 0.000 -0.000 3/26325 980.0 9.150 9.150 1976.196 -0.000 0.000 -0.000 3/26325 990.0 9.067 9.067 1979.766 -0.000 0.000 -0.000 3/26325 1000.0 8.985 8.985 1983.236 -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 07:34:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|