----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:21:03]------------------------- 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-3m1 (164) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.130993439174302 0.000000000000000 0.000000000000000 b -2.065496719587151 3.577545261191792 0.000000000000000 c 0.000000000000000 0.000000000000000 7.000195090000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 I 0.33333333333333 0.66666666666667 0.76145245940006 126.904 3 I 0.66666666666667 0.33333333333333 0.23854754059994 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.130993439174302 0.000000000000000 0.000000000000000 b -2.065496719587151 3.577545261191792 0.000000000000000 c 0.000000000000000 0.000000000000000 7.000195090000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 *2 I 0.33333333333333 0.66666666666667 0.76145245940006 126.904 > 2 3 I 0.66666666666667 0.33333333333333 0.23854754059994 126.904 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.523973756697210 0.000000000000000 0.000000000000000 b -8.261986878348605 14.310181044767168 0.000000000000000 c 0.000000000000000 0.000000000000000 21.000585270000002 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 *49 I 0.08333333333333 0.16666666666667 0.25381748646669 126.904 > 2 50 I 0.33333333333333 0.16666666666667 0.25381748646669 126.904 > 2 51 I 0.58333333333333 0.16666666666667 0.25381748646669 126.904 > 2 52 I 0.83333333333333 0.16666666666667 0.25381748646669 126.904 > 2 53 I 0.08333333333333 0.41666666666667 0.25381748646669 126.904 > 2 54 I 0.33333333333333 0.41666666666667 0.25381748646669 126.904 > 2 55 I 0.58333333333333 0.41666666666667 0.25381748646669 126.904 > 2 56 I 0.83333333333333 0.41666666666667 0.25381748646669 126.904 > 2 57 I 0.08333333333333 0.66666666666667 0.25381748646669 126.904 > 2 58 I 0.33333333333333 0.66666666666667 0.25381748646669 126.904 > 2 59 I 0.58333333333333 0.66666666666667 0.25381748646669 126.904 > 2 60 I 0.83333333333333 0.66666666666667 0.25381748646669 126.904 > 2 61 I 0.08333333333333 0.91666666666667 0.25381748646669 126.904 > 2 62 I 0.33333333333333 0.91666666666667 0.25381748646669 126.904 > 2 63 I 0.58333333333333 0.91666666666667 0.25381748646669 126.904 > 2 64 I 0.83333333333333 0.91666666666667 0.25381748646669 126.904 > 2 65 I 0.08333333333333 0.16666666666667 0.58715081980002 126.904 > 2 66 I 0.33333333333333 0.16666666666667 0.58715081980002 126.904 > 2 67 I 0.58333333333333 0.16666666666667 0.58715081980002 126.904 > 2 68 I 0.83333333333333 0.16666666666667 0.58715081980002 126.904 > 2 69 I 0.08333333333333 0.41666666666667 0.58715081980002 126.904 > 2 70 I 0.33333333333333 0.41666666666667 0.58715081980002 126.904 > 2 71 I 0.58333333333333 0.41666666666667 0.58715081980002 126.904 > 2 72 I 0.83333333333333 0.41666666666667 0.58715081980002 126.904 > 2 73 I 0.08333333333333 0.66666666666667 0.58715081980002 126.904 > 2 74 I 0.33333333333333 0.66666666666667 0.58715081980002 126.904 > 2 75 I 0.58333333333333 0.66666666666667 0.58715081980002 126.904 > 2 76 I 0.83333333333333 0.66666666666667 0.58715081980002 126.904 > 2 77 I 0.08333333333333 0.91666666666667 0.58715081980002 126.904 > 2 78 I 0.33333333333333 0.91666666666667 0.58715081980002 126.904 > 2 79 I 0.58333333333333 0.91666666666667 0.58715081980002 126.904 > 2 80 I 0.83333333333333 0.91666666666667 0.58715081980002 126.904 > 2 81 I 0.08333333333333 0.16666666666667 0.92048415313335 126.904 > 2 82 I 0.33333333333333 0.16666666666667 0.92048415313335 126.904 > 2 83 I 0.58333333333333 0.16666666666667 0.92048415313335 126.904 > 2 84 I 0.83333333333333 0.16666666666667 0.92048415313335 126.904 > 2 85 I 0.08333333333333 0.41666666666667 0.92048415313335 126.904 > 2 86 I 0.33333333333333 0.41666666666667 0.92048415313335 126.904 > 2 87 I 0.58333333333333 0.41666666666667 0.92048415313335 126.904 > 2 88 I 0.83333333333333 0.41666666666667 0.92048415313335 126.904 > 2 89 I 0.08333333333333 0.66666666666667 0.92048415313335 126.904 > 2 90 I 0.33333333333333 0.66666666666667 0.92048415313335 126.904 > 2 91 I 0.58333333333333 0.66666666666667 0.92048415313335 126.904 > 2 92 I 0.83333333333333 0.66666666666667 0.92048415313335 126.904 > 2 93 I 0.08333333333333 0.91666666666667 0.92048415313335 126.904 > 2 94 I 0.33333333333333 0.91666666666667 0.92048415313335 126.904 > 2 95 I 0.58333333333333 0.91666666666667 0.92048415313335 126.904 > 2 96 I 0.83333333333333 0.91666666666667 0.92048415313335 126.904 > 2 97 I 0.16666666666667 0.08333333333333 0.07951584686665 126.904 > 3 98 I 0.41666666666667 0.08333333333333 0.07951584686665 126.904 > 3 99 I 0.66666666666667 0.08333333333333 0.07951584686665 126.904 > 3 100 I 0.91666666666667 0.08333333333333 0.07951584686665 126.904 > 3 101 I 0.16666666666667 0.33333333333333 0.07951584686665 126.904 > 3 102 I 0.41666666666667 0.33333333333333 0.07951584686665 126.904 > 3 103 I 0.66666666666667 0.33333333333333 0.07951584686665 126.904 > 3 104 I 0.91666666666667 0.33333333333333 0.07951584686665 126.904 > 3 105 I 0.16666666666667 0.58333333333333 0.07951584686665 126.904 > 3 106 I 0.41666666666667 0.58333333333333 0.07951584686665 126.904 > 3 107 I 0.66666666666667 0.58333333333333 0.07951584686665 126.904 > 3 108 I 0.91666666666667 0.58333333333333 0.07951584686665 126.904 > 3 109 I 0.16666666666667 0.83333333333333 0.07951584686665 126.904 > 3 110 I 0.41666666666667 0.83333333333333 0.07951584686665 126.904 > 3 111 I 0.66666666666667 0.83333333333333 0.07951584686665 126.904 > 3 112 I 0.91666666666667 0.83333333333333 0.07951584686665 126.904 > 3 113 I 0.16666666666667 0.08333333333333 0.41284918019998 126.904 > 3 114 I 0.41666666666667 0.08333333333333 0.41284918019998 126.904 > 3 115 I 0.66666666666667 0.08333333333333 0.41284918019998 126.904 > 3 116 I 0.91666666666667 0.08333333333333 0.41284918019998 126.904 > 3 117 I 0.16666666666667 0.33333333333333 0.41284918019998 126.904 > 3 118 I 0.41666666666667 0.33333333333333 0.41284918019998 126.904 > 3 119 I 0.66666666666667 0.33333333333333 0.41284918019998 126.904 > 3 120 I 0.91666666666667 0.33333333333333 0.41284918019998 126.904 > 3 121 I 0.16666666666667 0.58333333333333 0.41284918019998 126.904 > 3 122 I 0.41666666666667 0.58333333333333 0.41284918019998 126.904 > 3 123 I 0.66666666666667 0.58333333333333 0.41284918019998 126.904 > 3 124 I 0.91666666666667 0.58333333333333 0.41284918019998 126.904 > 3 125 I 0.16666666666667 0.83333333333333 0.41284918019998 126.904 > 3 126 I 0.41666666666667 0.83333333333333 0.41284918019998 126.904 > 3 127 I 0.66666666666667 0.83333333333333 0.41284918019998 126.904 > 3 128 I 0.91666666666667 0.83333333333333 0.41284918019998 126.904 > 3 129 I 0.16666666666667 0.08333333333333 0.74618251353331 126.904 > 3 130 I 0.41666666666667 0.08333333333333 0.74618251353331 126.904 > 3 131 I 0.66666666666667 0.08333333333333 0.74618251353331 126.904 > 3 132 I 0.91666666666667 0.08333333333333 0.74618251353331 126.904 > 3 133 I 0.16666666666667 0.33333333333333 0.74618251353331 126.904 > 3 134 I 0.41666666666667 0.33333333333333 0.74618251353331 126.904 > 3 135 I 0.66666666666667 0.33333333333333 0.74618251353331 126.904 > 3 136 I 0.91666666666667 0.33333333333333 0.74618251353331 126.904 > 3 137 I 0.16666666666667 0.58333333333333 0.74618251353331 126.904 > 3 138 I 0.41666666666667 0.58333333333333 0.74618251353331 126.904 > 3 139 I 0.66666666666667 0.58333333333333 0.74618251353331 126.904 > 3 140 I 0.91666666666667 0.58333333333333 0.74618251353331 126.904 > 3 141 I 0.16666666666667 0.83333333333333 0.74618251353331 126.904 > 3 142 I 0.41666666666667 0.83333333333333 0.74618251353331 126.904 > 3 143 I 0.66666666666667 0.83333333333333 0.74618251353331 126.904 > 3 144 I 0.91666666666667 0.83333333333333 0.74618251353331 126.904 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5491940 -0.0000000 0.0000000 0.0000000 4.5491940 0.0000000 0.0000000 0.0000000 3.8676744 -------------------------- Born effective charges -------------------------- 1 Mg 2.4981494 -0.0000000 0.0000000 0.0000000 2.4981494 0.0000000 0.0000000 0.0000000 1.5060050 2 I -1.2490747 0.0000000 0.0000000 0.0000000 -1.2490747 0.0000000 0.0000000 0.0000000 -0.7530025 3 I -1.2490747 0.0000000 0.0000000 0.0000000 -1.2490747 0.0000000 0.0000000 0.0000000 -0.7530025 ---------------------------------------------------------------------------- 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: 215 Number of blocks in projector: 182 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: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (48, 46), data: True |-- (68, 68), data: True |-- (99, 97), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 80 / 80 - Time: 0.236 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.248 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 215 Number of blocks in projector: 182 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: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (48, 46), data: True |-- (68, 68), data: True |-- (99, 97), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:21:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:09]------------------------- 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-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.130993439174302 0.000000000000000 0.000000000000000 b -2.065496719587151 3.577545261191792 0.000000000000000 c 0.000000000000000 0.000000000000000 7.000195090000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 I 0.33333333333333 0.66666666666667 0.76145245940006 126.904 3 I 0.66666666666667 0.33333333333333 0.23854754059994 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.523973756697210 0.000000000000000 0.000000000000000 b -8.261986878348605 14.310181044767168 0.000000000000000 c 0.000000000000000 0.000000000000000 21.000585270000002 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 49 I 0.08333333333333 0.16666666666667 0.25381748646669 126.904 > 49 50 I 0.33333333333333 0.16666666666667 0.25381748646669 126.904 > 49 51 I 0.58333333333333 0.16666666666667 0.25381748646669 126.904 > 49 52 I 0.83333333333333 0.16666666666667 0.25381748646669 126.904 > 49 53 I 0.08333333333333 0.41666666666667 0.25381748646669 126.904 > 49 54 I 0.33333333333333 0.41666666666667 0.25381748646669 126.904 > 49 55 I 0.58333333333333 0.41666666666667 0.25381748646669 126.904 > 49 56 I 0.83333333333333 0.41666666666667 0.25381748646669 126.904 > 49 57 I 0.08333333333333 0.66666666666667 0.25381748646669 126.904 > 49 58 I 0.33333333333333 0.66666666666667 0.25381748646669 126.904 > 49 59 I 0.58333333333333 0.66666666666667 0.25381748646669 126.904 > 49 60 I 0.83333333333333 0.66666666666667 0.25381748646669 126.904 > 49 61 I 0.08333333333333 0.91666666666667 0.25381748646669 126.904 > 49 62 I 0.33333333333333 0.91666666666667 0.25381748646669 126.904 > 49 63 I 0.58333333333333 0.91666666666667 0.25381748646669 126.904 > 49 64 I 0.83333333333333 0.91666666666667 0.25381748646669 126.904 > 49 65 I 0.08333333333333 0.16666666666667 0.58715081980002 126.904 > 49 66 I 0.33333333333333 0.16666666666667 0.58715081980002 126.904 > 49 67 I 0.58333333333333 0.16666666666667 0.58715081980002 126.904 > 49 68 I 0.83333333333333 0.16666666666667 0.58715081980002 126.904 > 49 69 I 0.08333333333333 0.41666666666667 0.58715081980002 126.904 > 49 70 I 0.33333333333333 0.41666666666667 0.58715081980002 126.904 > 49 71 I 0.58333333333333 0.41666666666667 0.58715081980002 126.904 > 49 72 I 0.83333333333333 0.41666666666667 0.58715081980002 126.904 > 49 73 I 0.08333333333333 0.66666666666667 0.58715081980002 126.904 > 49 74 I 0.33333333333333 0.66666666666667 0.58715081980002 126.904 > 49 75 I 0.58333333333333 0.66666666666667 0.58715081980002 126.904 > 49 76 I 0.83333333333333 0.66666666666667 0.58715081980002 126.904 > 49 77 I 0.08333333333333 0.91666666666667 0.58715081980002 126.904 > 49 78 I 0.33333333333333 0.91666666666667 0.58715081980002 126.904 > 49 79 I 0.58333333333333 0.91666666666667 0.58715081980002 126.904 > 49 80 I 0.83333333333333 0.91666666666667 0.58715081980002 126.904 > 49 81 I 0.08333333333333 0.16666666666667 0.92048415313335 126.904 > 49 82 I 0.33333333333333 0.16666666666667 0.92048415313335 126.904 > 49 83 I 0.58333333333333 0.16666666666667 0.92048415313335 126.904 > 49 84 I 0.83333333333333 0.16666666666667 0.92048415313335 126.904 > 49 85 I 0.08333333333333 0.41666666666667 0.92048415313335 126.904 > 49 86 I 0.33333333333333 0.41666666666667 0.92048415313335 126.904 > 49 87 I 0.58333333333333 0.41666666666667 0.92048415313335 126.904 > 49 88 I 0.83333333333333 0.41666666666667 0.92048415313335 126.904 > 49 89 I 0.08333333333333 0.66666666666667 0.92048415313335 126.904 > 49 90 I 0.33333333333333 0.66666666666667 0.92048415313335 126.904 > 49 91 I 0.58333333333333 0.66666666666667 0.92048415313335 126.904 > 49 92 I 0.83333333333333 0.66666666666667 0.92048415313335 126.904 > 49 93 I 0.08333333333333 0.91666666666667 0.92048415313335 126.904 > 49 94 I 0.33333333333333 0.91666666666667 0.92048415313335 126.904 > 49 95 I 0.58333333333333 0.91666666666667 0.92048415313335 126.904 > 49 96 I 0.83333333333333 0.91666666666667 0.92048415313335 126.904 > 49 97 I 0.16666666666667 0.08333333333333 0.07951584686665 126.904 > 97 98 I 0.41666666666667 0.08333333333333 0.07951584686665 126.904 > 97 99 I 0.66666666666667 0.08333333333333 0.07951584686665 126.904 > 97 100 I 0.91666666666667 0.08333333333333 0.07951584686665 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.07951584686665 126.904 > 97 102 I 0.41666666666667 0.33333333333333 0.07951584686665 126.904 > 97 103 I 0.66666666666667 0.33333333333333 0.07951584686665 126.904 > 97 104 I 0.91666666666667 0.33333333333333 0.07951584686665 126.904 > 97 105 I 0.16666666666667 0.58333333333333 0.07951584686665 126.904 > 97 106 I 0.41666666666667 0.58333333333333 0.07951584686665 126.904 > 97 107 I 0.66666666666667 0.58333333333333 0.07951584686665 126.904 > 97 108 I 0.91666666666667 0.58333333333333 0.07951584686665 126.904 > 97 109 I 0.16666666666667 0.83333333333333 0.07951584686665 126.904 > 97 110 I 0.41666666666667 0.83333333333333 0.07951584686665 126.904 > 97 111 I 0.66666666666667 0.83333333333333 0.07951584686665 126.904 > 97 112 I 0.91666666666667 0.83333333333333 0.07951584686665 126.904 > 97 113 I 0.16666666666667 0.08333333333333 0.41284918019998 126.904 > 97 114 I 0.41666666666667 0.08333333333333 0.41284918019998 126.904 > 97 115 I 0.66666666666667 0.08333333333333 0.41284918019998 126.904 > 97 116 I 0.91666666666667 0.08333333333333 0.41284918019998 126.904 > 97 117 I 0.16666666666667 0.33333333333333 0.41284918019998 126.904 > 97 118 I 0.41666666666667 0.33333333333333 0.41284918019998 126.904 > 97 119 I 0.66666666666667 0.33333333333333 0.41284918019998 126.904 > 97 120 I 0.91666666666667 0.33333333333333 0.41284918019998 126.904 > 97 121 I 0.16666666666667 0.58333333333333 0.41284918019998 126.904 > 97 122 I 0.41666666666667 0.58333333333333 0.41284918019998 126.904 > 97 123 I 0.66666666666667 0.58333333333333 0.41284918019998 126.904 > 97 124 I 0.91666666666667 0.58333333333333 0.41284918019998 126.904 > 97 125 I 0.16666666666667 0.83333333333333 0.41284918019998 126.904 > 97 126 I 0.41666666666667 0.83333333333333 0.41284918019998 126.904 > 97 127 I 0.66666666666667 0.83333333333333 0.41284918019998 126.904 > 97 128 I 0.91666666666667 0.83333333333333 0.41284918019998 126.904 > 97 129 I 0.16666666666667 0.08333333333333 0.74618251353331 126.904 > 97 130 I 0.41666666666667 0.08333333333333 0.74618251353331 126.904 > 97 131 I 0.66666666666667 0.08333333333333 0.74618251353331 126.904 > 97 132 I 0.91666666666667 0.08333333333333 0.74618251353331 126.904 > 97 133 I 0.16666666666667 0.33333333333333 0.74618251353331 126.904 > 97 134 I 0.41666666666667 0.33333333333333 0.74618251353331 126.904 > 97 135 I 0.66666666666667 0.33333333333333 0.74618251353331 126.904 > 97 136 I 0.91666666666667 0.33333333333333 0.74618251353331 126.904 > 97 137 I 0.16666666666667 0.58333333333333 0.74618251353331 126.904 > 97 138 I 0.41666666666667 0.58333333333333 0.74618251353331 126.904 > 97 139 I 0.66666666666667 0.58333333333333 0.74618251353331 126.904 > 97 140 I 0.91666666666667 0.58333333333333 0.74618251353331 126.904 > 97 141 I 0.16666666666667 0.83333333333333 0.74618251353331 126.904 > 97 142 I 0.41666666666667 0.83333333333333 0.74618251353331 126.904 > 97 143 I 0.66666666666667 0.83333333333333 0.74618251353331 126.904 > 97 144 I 0.91666666666667 0.83333333333333 0.74618251353331 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5491940 -0.0000000 0.0000000 0.0000000 4.5491940 0.0000000 0.0000000 0.0000000 3.8676744 -------------------------- Born effective charges -------------------------- 1 Mg 2.4981494 -0.0000000 0.0000000 0.0000000 2.4981494 0.0000000 0.0000000 0.0000000 1.5060050 2 I -1.2490747 0.0000000 0.0000000 0.0000000 -1.2490747 0.0000000 0.0000000 0.0000000 -0.7530025 3 I -1.2490747 0.0000000 0.0000000 0.0000000 -1.2490747 0.0000000 0.0000000 0.0000000 -0.7530025 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:15]------------------------- 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-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.130993439174302 0.000000000000000 0.000000000000000 b -2.065496719587151 3.577545261191792 0.000000000000000 c 0.000000000000000 0.000000000000000 7.000195090000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 I 0.33333333333333 0.66666666666667 0.76145245940006 126.904 3 I 0.66666666666667 0.33333333333333 0.23854754059994 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.523973756697210 0.000000000000000 0.000000000000000 b -8.261986878348605 14.310181044767168 0.000000000000000 c 0.000000000000000 0.000000000000000 21.000585270000002 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 49 I 0.08333333333333 0.16666666666667 0.25381748646669 126.904 > 49 50 I 0.33333333333333 0.16666666666667 0.25381748646669 126.904 > 49 51 I 0.58333333333333 0.16666666666667 0.25381748646669 126.904 > 49 52 I 0.83333333333333 0.16666666666667 0.25381748646669 126.904 > 49 53 I 0.08333333333333 0.41666666666667 0.25381748646669 126.904 > 49 54 I 0.33333333333333 0.41666666666667 0.25381748646669 126.904 > 49 55 I 0.58333333333333 0.41666666666667 0.25381748646669 126.904 > 49 56 I 0.83333333333333 0.41666666666667 0.25381748646669 126.904 > 49 57 I 0.08333333333333 0.66666666666667 0.25381748646669 126.904 > 49 58 I 0.33333333333333 0.66666666666667 0.25381748646669 126.904 > 49 59 I 0.58333333333333 0.66666666666667 0.25381748646669 126.904 > 49 60 I 0.83333333333333 0.66666666666667 0.25381748646669 126.904 > 49 61 I 0.08333333333333 0.91666666666667 0.25381748646669 126.904 > 49 62 I 0.33333333333333 0.91666666666667 0.25381748646669 126.904 > 49 63 I 0.58333333333333 0.91666666666667 0.25381748646669 126.904 > 49 64 I 0.83333333333333 0.91666666666667 0.25381748646669 126.904 > 49 65 I 0.08333333333333 0.16666666666667 0.58715081980002 126.904 > 49 66 I 0.33333333333333 0.16666666666667 0.58715081980002 126.904 > 49 67 I 0.58333333333333 0.16666666666667 0.58715081980002 126.904 > 49 68 I 0.83333333333333 0.16666666666667 0.58715081980002 126.904 > 49 69 I 0.08333333333333 0.41666666666667 0.58715081980002 126.904 > 49 70 I 0.33333333333333 0.41666666666667 0.58715081980002 126.904 > 49 71 I 0.58333333333333 0.41666666666667 0.58715081980002 126.904 > 49 72 I 0.83333333333333 0.41666666666667 0.58715081980002 126.904 > 49 73 I 0.08333333333333 0.66666666666667 0.58715081980002 126.904 > 49 74 I 0.33333333333333 0.66666666666667 0.58715081980002 126.904 > 49 75 I 0.58333333333333 0.66666666666667 0.58715081980002 126.904 > 49 76 I 0.83333333333333 0.66666666666667 0.58715081980002 126.904 > 49 77 I 0.08333333333333 0.91666666666667 0.58715081980002 126.904 > 49 78 I 0.33333333333333 0.91666666666667 0.58715081980002 126.904 > 49 79 I 0.58333333333333 0.91666666666667 0.58715081980002 126.904 > 49 80 I 0.83333333333333 0.91666666666667 0.58715081980002 126.904 > 49 81 I 0.08333333333333 0.16666666666667 0.92048415313335 126.904 > 49 82 I 0.33333333333333 0.16666666666667 0.92048415313335 126.904 > 49 83 I 0.58333333333333 0.16666666666667 0.92048415313335 126.904 > 49 84 I 0.83333333333333 0.16666666666667 0.92048415313335 126.904 > 49 85 I 0.08333333333333 0.41666666666667 0.92048415313335 126.904 > 49 86 I 0.33333333333333 0.41666666666667 0.92048415313335 126.904 > 49 87 I 0.58333333333333 0.41666666666667 0.92048415313335 126.904 > 49 88 I 0.83333333333333 0.41666666666667 0.92048415313335 126.904 > 49 89 I 0.08333333333333 0.66666666666667 0.92048415313335 126.904 > 49 90 I 0.33333333333333 0.66666666666667 0.92048415313335 126.904 > 49 91 I 0.58333333333333 0.66666666666667 0.92048415313335 126.904 > 49 92 I 0.83333333333333 0.66666666666667 0.92048415313335 126.904 > 49 93 I 0.08333333333333 0.91666666666667 0.92048415313335 126.904 > 49 94 I 0.33333333333333 0.91666666666667 0.92048415313335 126.904 > 49 95 I 0.58333333333333 0.91666666666667 0.92048415313335 126.904 > 49 96 I 0.83333333333333 0.91666666666667 0.92048415313335 126.904 > 49 97 I 0.16666666666667 0.08333333333333 0.07951584686665 126.904 > 97 98 I 0.41666666666667 0.08333333333333 0.07951584686665 126.904 > 97 99 I 0.66666666666667 0.08333333333333 0.07951584686665 126.904 > 97 100 I 0.91666666666667 0.08333333333333 0.07951584686665 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.07951584686665 126.904 > 97 102 I 0.41666666666667 0.33333333333333 0.07951584686665 126.904 > 97 103 I 0.66666666666667 0.33333333333333 0.07951584686665 126.904 > 97 104 I 0.91666666666667 0.33333333333333 0.07951584686665 126.904 > 97 105 I 0.16666666666667 0.58333333333333 0.07951584686665 126.904 > 97 106 I 0.41666666666667 0.58333333333333 0.07951584686665 126.904 > 97 107 I 0.66666666666667 0.58333333333333 0.07951584686665 126.904 > 97 108 I 0.91666666666667 0.58333333333333 0.07951584686665 126.904 > 97 109 I 0.16666666666667 0.83333333333333 0.07951584686665 126.904 > 97 110 I 0.41666666666667 0.83333333333333 0.07951584686665 126.904 > 97 111 I 0.66666666666667 0.83333333333333 0.07951584686665 126.904 > 97 112 I 0.91666666666667 0.83333333333333 0.07951584686665 126.904 > 97 113 I 0.16666666666667 0.08333333333333 0.41284918019998 126.904 > 97 114 I 0.41666666666667 0.08333333333333 0.41284918019998 126.904 > 97 115 I 0.66666666666667 0.08333333333333 0.41284918019998 126.904 > 97 116 I 0.91666666666667 0.08333333333333 0.41284918019998 126.904 > 97 117 I 0.16666666666667 0.33333333333333 0.41284918019998 126.904 > 97 118 I 0.41666666666667 0.33333333333333 0.41284918019998 126.904 > 97 119 I 0.66666666666667 0.33333333333333 0.41284918019998 126.904 > 97 120 I 0.91666666666667 0.33333333333333 0.41284918019998 126.904 > 97 121 I 0.16666666666667 0.58333333333333 0.41284918019998 126.904 > 97 122 I 0.41666666666667 0.58333333333333 0.41284918019998 126.904 > 97 123 I 0.66666666666667 0.58333333333333 0.41284918019998 126.904 > 97 124 I 0.91666666666667 0.58333333333333 0.41284918019998 126.904 > 97 125 I 0.16666666666667 0.83333333333333 0.41284918019998 126.904 > 97 126 I 0.41666666666667 0.83333333333333 0.41284918019998 126.904 > 97 127 I 0.66666666666667 0.83333333333333 0.41284918019998 126.904 > 97 128 I 0.91666666666667 0.83333333333333 0.41284918019998 126.904 > 97 129 I 0.16666666666667 0.08333333333333 0.74618251353331 126.904 > 97 130 I 0.41666666666667 0.08333333333333 0.74618251353331 126.904 > 97 131 I 0.66666666666667 0.08333333333333 0.74618251353331 126.904 > 97 132 I 0.91666666666667 0.08333333333333 0.74618251353331 126.904 > 97 133 I 0.16666666666667 0.33333333333333 0.74618251353331 126.904 > 97 134 I 0.41666666666667 0.33333333333333 0.74618251353331 126.904 > 97 135 I 0.66666666666667 0.33333333333333 0.74618251353331 126.904 > 97 136 I 0.91666666666667 0.33333333333333 0.74618251353331 126.904 > 97 137 I 0.16666666666667 0.58333333333333 0.74618251353331 126.904 > 97 138 I 0.41666666666667 0.58333333333333 0.74618251353331 126.904 > 97 139 I 0.66666666666667 0.58333333333333 0.74618251353331 126.904 > 97 140 I 0.91666666666667 0.58333333333333 0.74618251353331 126.904 > 97 141 I 0.16666666666667 0.83333333333333 0.74618251353331 126.904 > 97 142 I 0.41666666666667 0.83333333333333 0.74618251353331 126.904 > 97 143 I 0.66666666666667 0.83333333333333 0.74618251353331 126.904 > 97 144 I 0.91666666666667 0.83333333333333 0.74618251353331 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5491940 -0.0000000 0.0000000 0.0000000 4.5491940 0.0000000 0.0000000 0.0000000 3.8676744 -------------------------- Born effective charges -------------------------- 1 Mg 2.4981494 -0.0000000 0.0000000 0.0000000 2.4981494 0.0000000 0.0000000 0.0000000 1.5060050 2 I -1.2490747 0.0000000 0.0000000 0.0000000 -1.2490747 0.0000000 0.0000000 0.0000000 -0.7530025 3 I -1.2490747 0.0000000 0.0000000 0.0000000 -1.2490747 0.0000000 0.0000000 0.0000000 -0.7530025 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 14 14 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.88, Number of G-points: 301, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 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 1.914 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.144 ( 8.638 4.987 -0.220) 9.977 0.364 ( 15.482 8.939 -0.366) 17.881 0.622 ( 26.300 15.184 0.204) 30.369 1.928 ( 1.091 0.630 0.256) 1.286 2.021 ( 8.645 4.991 0.538) 9.997 3.113 ( -1.415 -0.817 -0.001) 1.634 5.326 ( -0.241 -0.139 0.807) 0.853 7.406 ( -0.667 -0.385 10.858) 10.885 7.838 ( -12.626 -7.290 -11.257) 18.419 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 12.406 7.163 -0.474) 14.333 0.708 ( 14.261 8.234 -0.430) 16.473 1.198 ( 23.358 13.485 0.114) 26.971 1.958 ( 1.334 0.770 0.557) 1.638 2.270 ( 11.953 6.901 0.723) 13.821 3.068 ( -2.421 -1.398 0.008) 2.796 5.320 ( -0.225 -0.130 0.907) 0.943 7.218 ( -20.076 -11.591 20.237) 30.772 7.598 ( -2.858 -1.650 -21.970) 22.216 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 13.967 8.064 -1.070) 16.164 1.017 ( 12.443 7.184 -0.623) 14.382 1.686 ( 18.703 10.798 0.052) 21.596 1.981 ( 0.553 0.319 0.826) 1.044 2.534 ( 10.256 5.922 0.658) 11.861 3.009 ( -2.451 -1.415 0.118) 2.832 5.318 ( 0.076 0.044 0.184) 0.204 6.622 ( -28.280 -16.328 6.965) 33.390 7.616 ( 2.336 1.348 -11.098) 11.421 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 14.427 8.329 -1.831) 16.759 1.279 ( 10.274 5.932 -0.916) 11.899 1.979 ( -0.753 -0.435 0.931) 1.274 2.046 ( 12.260 7.078 -0.006) 14.157 2.714 ( 4.774 2.756 0.441) 5.530 2.969 ( -0.625 -0.361 0.509) 0.883 5.324 ( 0.428 0.247 -0.799) 0.939 6.006 ( -23.765 -13.721 1.380) 27.476 7.674 ( 2.475 1.429 -7.902) 8.403 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 13.704 7.912 -2.372) 16.000 1.489 ( 7.987 4.611 -1.144) 9.293 1.947 ( -1.982 -1.144 0.888) 2.455 2.245 ( 5.136 2.965 0.089) 5.931 2.739 ( -2.397 -1.384 0.112) 2.770 2.992 ( 2.476 1.430 0.938) 3.009 5.336 ( 0.557 0.322 -1.297) 1.448 5.569 ( -13.744 -7.935 -1.125) 15.910 7.724 ( 1.847 1.066 -5.908) 6.282 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 10.166 5.869 -2.081) 11.921 1.647 ( 5.578 3.220 -1.092) 6.532 1.891 ( -2.725 -1.573 0.810) 3.249 2.309 ( 1.120 0.647 0.611) 1.430 2.634 ( -5.609 -3.239 -0.172) 6.479 3.058 ( 2.586 1.493 0.684) 3.064 5.347 ( 0.378 0.218 -0.954) 1.049 5.361 ( -5.004 -2.889 -1.257) 5.913 7.757 ( 0.968 0.559 -3.310) 3.493 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -0.000 -0.000 0.000) 0.000 1.770 ( 0.000 0.000 -0.000) 0.000 1.845 ( 0.000 0.000 -0.000) 0.000 2.319 ( -0.000 -0.000 0.000) 0.000 2.552 ( 0.000 0.000 -0.000) 0.000 3.090 ( 0.000 0.000 -0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 -0.000) 0.000 7.768 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 6.470 11.207 0.000) 12.941 0.639 ( 9.302 16.112 0.000) 18.604 1.040 ( 13.589 23.536 0.000) 27.177 1.971 ( 1.619 2.805 0.000) 3.238 2.177 ( 5.990 10.375 0.000) 11.980 3.082 ( -1.288 -2.230 0.000) 2.575 5.317 ( -0.354 -0.614 0.000) 0.709 7.417 ( 0.099 0.171 0.000) 0.197 7.540 ( -11.892 -20.598 0.000) 23.784 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 10.625 10.598 -0.430) 15.014 0.959 ( 8.883 15.583 -0.307) 17.939 1.502 ( 16.208 15.851 0.056) 22.671 2.022 ( -0.533 5.087 0.391) 5.130 2.405 ( 9.736 6.245 0.375) 11.573 3.029 ( -1.980 -2.361 0.031) 3.081 5.306 ( 0.159 -1.032 0.263) 1.077 6.984 ( -27.443 -13.516 8.835) 31.841 7.481 ( 7.701 -7.616 -10.550) 15.120 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 12.675 9.559 -1.091) 15.913 1.247 ( 6.646 14.992 -0.615) 16.411 1.894 ( 13.984 9.469 0.043) 16.889 2.047 ( -3.016 5.972 0.681) 6.725 2.607 ( 8.656 1.049 0.358) 8.727 2.977 ( -1.364 -1.696 0.224) 2.188 5.305 ( 0.890 -0.930 -0.357) 1.336 6.364 ( -28.934 -9.819 3.360) 30.739 7.540 ( 8.013 -8.021 -7.559) 13.627 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 13.401 8.175 -1.755) 15.796 1.486 ( 4.256 13.990 -0.914) 14.651 2.035 ( -5.052 5.700 0.728) 7.651 2.158 ( 8.580 3.914 0.031) 9.431 2.705 ( 3.629 -3.442 0.129) 5.003 2.963 ( 1.273 -0.216 0.673) 1.456 5.316 ( 1.124 -0.548 -1.052) 1.634 5.840 ( -22.880 -3.398 0.198) 23.131 7.594 ( 7.921 -9.051 -6.144) 13.506 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 12.039 5.964 -1.946) 13.576 1.674 ( 2.149 12.658 -1.045) 12.881 1.990 ( -6.142 4.983 0.572) 7.930 2.275 ( 3.245 0.125 0.376) 3.269 2.668 ( -2.296 -5.002 -0.122) 5.505 3.011 ( 3.517 0.388 0.815) 3.631 5.325 ( 0.441 -1.052 -1.178) 1.639 5.526 ( -13.022 2.663 -0.978) 13.327 7.632 ( 7.501 -10.054 -4.309) 13.263 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 6.551 2.370 -1.151) 7.061 1.797 ( -1.839 9.202 -0.347) 9.391 1.937 ( -5.097 5.468 0.139) 7.477 2.300 ( 1.151 -1.446 0.616) 1.948 2.570 ( -2.933 -2.396 -0.232) 3.794 3.065 ( 2.315 -0.773 0.347) 2.465 5.307 ( -0.445 -1.355 -0.568) 1.535 5.424 ( -5.199 5.893 -0.473) 7.873 7.652 ( 6.838 -10.844 -1.578) 12.917 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 7.509 13.006 0.000) 15.019 1.282 ( 9.186 15.911 0.000) 18.373 1.805 ( 8.172 14.155 0.000) 16.345 2.130 ( 2.881 4.991 0.000) 5.763 2.510 ( 2.449 4.242 0.000) 4.898 2.980 ( -1.333 -2.308 0.000) 2.665 5.290 ( -0.184 -0.319 0.000) 0.369 6.635 ( -12.121 -20.995 0.000) 24.243 7.369 ( -1.840 -3.187 0.000) 3.680 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 9.891 11.049 -0.641) 14.844 1.573 ( 5.350 16.777 -0.345) 17.613 2.052 ( 8.150 6.190 0.035) 10.234 2.196 ( -3.301 8.314 0.348) 8.952 2.575 ( 4.914 -3.935 -0.022) 6.295 2.948 ( -0.167 -0.999 0.219) 1.036 5.296 ( 0.800 0.166 -0.403) 0.911 6.199 ( -20.118 -7.525 1.101) 21.508 7.338 ( 5.942 -11.175 -3.400) 13.105 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 10.619 8.874 -1.200) 13.890 1.798 ( 1.483 16.315 -0.556) 16.391 2.178 ( -6.172 7.058 0.068) 9.376 2.205 ( 3.854 1.583 0.446) 4.190 2.599 ( 3.608 -6.232 -0.185) 7.204 2.961 ( 2.143 -0.080 0.556) 2.216 5.310 ( 0.477 -0.315 -0.786) 0.972 5.836 ( -17.875 2.294 0.130) 18.022 7.338 ( 9.404 -15.768 -3.657) 18.720 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 8.406 5.983 -1.219) 10.389 1.949 ( -1.415 13.703 -0.340) 13.780 2.111 ( -8.019 6.041 -0.083) 10.040 2.257 ( 2.122 -1.407 0.637) 2.625 2.578 ( -0.339 -2.882 -0.267) 2.915 3.006 ( 3.086 -1.026 0.511) 3.292 5.298 ( -0.433 -1.720 -0.676) 1.898 5.641 ( -11.090 8.402 -0.277) 13.916 7.343 ( 10.742 -18.122 -2.300) 21.191 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -0.236 0.409 0.000) 0.472 2.010 ( -6.255 10.834 -0.000) 12.510 2.058 ( -3.343 5.791 0.000) 6.687 2.266 ( 0.665 -1.151 -0.000) 1.330 2.555 ( -0.458 0.793 0.000) 0.916 3.029 ( 1.543 -2.673 0.000) 3.087 5.281 ( 0.756 -1.310 -0.000) 1.513 5.593 ( -6.343 10.986 0.000) 12.685 7.346 ( 10.936 -18.942 0.000) 21.872 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 6.831 11.832 0.000) 13.663 1.887 ( 8.100 14.029 0.000) 16.199 2.140 ( 1.682 2.913 0.000) 3.364 2.351 ( 3.386 5.865 0.000) 6.773 2.474 ( -2.799 -4.848 0.000) 5.598 2.941 ( 0.205 0.355 0.000) 0.409 5.304 ( 0.114 0.198 0.000) 0.228 6.048 ( -4.336 -7.510 0.000) 8.672 7.132 ( -5.048 -8.743 0.000) 10.095 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 7.340 9.105 -0.526) 11.707 2.094 ( -0.550 11.145 -0.234) 11.161 2.196 ( 4.180 -0.207 0.422) 4.206 2.313 ( -8.328 4.035 -0.131) 9.255 2.509 ( 5.932 -0.821 -0.133) 5.990 2.956 ( 1.318 -0.476 0.267) 1.427 5.291 ( -0.766 -1.765 -0.299) 1.948 5.916 ( -9.148 5.446 0.210) 10.649 6.999 ( 4.612 -17.218 -1.353) 17.876 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 3.663 5.114 -0.456) 6.307 2.128 ( -0.944 2.640 0.504) 2.849 2.167 ( -3.770 -1.535 -0.280) 4.080 2.322 ( -2.780 10.253 -0.069) 10.623 2.577 ( 0.777 2.279 -0.089) 2.409 2.970 ( 1.841 -2.502 0.192) 3.112 5.257 ( -0.134 -2.217 -0.186) 2.229 5.849 ( -8.895 12.226 0.078) 15.120 6.942 ( 10.702 -21.245 -0.708) 23.799 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 4.228 7.324 0.000) 8.457 2.144 ( -0.656 -1.136 0.000) 1.312 2.186 ( -1.996 -3.457 0.000) 3.992 2.435 ( 4.595 7.959 0.000) 9.190 2.565 ( 2.354 4.078 0.000) 4.709 2.938 ( -0.790 -1.369 0.000) 1.580 5.247 ( -1.282 -2.221 0.000) 2.565 6.039 ( 3.676 6.367 0.000) 7.352 6.686 ( -7.607 -13.175 0.000) 15.213 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -1.277 2.212 0.000) 2.554 2.129 ( 0.382 -0.662 0.000) 0.765 2.136 ( 0.622 -1.078 -0.000) 1.245 2.523 ( -4.483 7.765 -0.000) 8.967 2.615 ( -0.080 0.139 0.000) 0.160 2.917 ( 1.187 -2.057 0.000) 2.375 5.221 ( 0.632 -1.095 -0.000) 1.264 6.123 ( -8.346 14.456 0.000) 16.692 6.533 ( 10.514 -18.212 0.000) 21.029 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( 0.000 -0.000 7.017) 7.017 0.152 ( 0.000 0.000 7.017) 7.017 0.285 ( 0.000 -0.000 13.135) 13.135 1.906 ( 0.000 -0.000 -0.745) 0.745 1.906 ( -0.000 -0.000 -0.745) 0.745 3.121 ( 0.000 0.000 -0.865) 0.865 5.331 ( 0.000 0.000 0.210) 0.210 5.331 ( 0.000 0.000 0.210) 0.210 8.671 ( 0.000 0.000 -0.203) 0.203 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 3.348 1.933 10.418) 11.113 0.388 ( 14.236 8.219 2.529) 16.632 0.649 ( 25.072 14.476 2.273) 29.040 1.924 ( 1.315 0.759 -0.574) 1.624 2.028 ( 9.370 5.410 -0.260) 10.822 3.103 ( -1.449 -0.836 -0.914) 1.906 5.342 ( 0.161 0.093 0.702) 0.726 6.360 ( 44.148 25.489 -45.462) 68.305 8.268 ( -27.898 -16.107 11.809) 34.310 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 9.447 5.454 5.096) 12.040 0.716 ( 13.828 7.984 1.206) 16.012 1.208 ( 22.889 13.215 0.886) 26.445 1.960 ( 1.636 0.945 -0.315) 1.915 2.286 ( 12.070 6.969 0.533) 13.948 3.058 ( -2.377 -1.373 -0.943) 2.902 5.337 ( -0.535 -0.309 0.720) 0.949 7.013 ( 17.173 9.915 -30.116) 36.059 7.550 ( -33.422 -19.296 10.899) 40.102 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 12.212 7.051 1.265) 14.158 1.016 ( 12.045 6.954 0.561) 13.920 1.687 ( 18.331 10.583 0.075) 21.166 1.991 ( 0.860 0.496 0.085) 0.996 2.549 ( 10.115 5.840 0.628) 11.696 3.003 ( -2.100 -1.213 -0.670) 2.516 5.321 ( -0.748 -0.432 0.164) 0.880 6.755 ( -33.816 -19.524 5.257) 39.400 7.300 ( 8.618 4.975 -17.533) 20.160 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 13.258 7.655 -1.031) 15.344 1.269 ( 9.873 5.700 -0.010) 11.401 1.995 ( -0.556 -0.321 0.527) 0.830 2.039 ( 11.913 6.878 -0.689) 13.773 2.724 ( 4.550 2.627 0.495) 5.277 2.976 ( 0.111 0.064 0.146) 0.194 5.308 ( -0.295 -0.170 -0.598) 0.689 6.039 ( -26.988 -15.581 1.688) 31.208 7.460 ( 5.690 3.285 -11.604) 13.335 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 13.256 7.653 -2.247) 15.471 1.471 ( 7.728 4.462 -0.511) 8.938 1.966 ( -1.872 -1.081 0.885) 2.335 2.235 ( 5.361 3.095 -1.007) 6.272 2.746 ( -2.480 -1.432 0.513) 2.909 3.012 ( 2.664 1.538 0.856) 3.193 5.310 ( 0.449 0.259 -1.031) 1.154 5.553 ( -14.848 -8.573 -0.350) 17.149 7.576 ( 4.573 2.640 -7.610) 9.263 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 10.804 6.238 -2.430) 12.710 1.626 ( 5.607 3.237 -0.830) 6.528 1.913 ( -2.646 -1.527 1.174) 3.273 2.311 ( 1.759 1.016 -0.360) 2.063 2.638 ( -5.798 -3.348 0.501) 6.714 3.074 ( 2.153 1.243 0.764) 2.601 5.327 ( 0.928 0.536 -0.873) 1.382 5.340 ( -4.441 -2.564 -0.628) 5.166 7.674 ( 3.858 2.227 -4.301) 6.192 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 1.423 0.822 -0.750) 1.806 1.754 ( 2.163 1.249 -1.417) 2.871 1.859 ( -1.152 -0.665 1.257) 1.830 2.317 ( -1.203 -0.695 -0.220) 1.406 2.558 ( 0.489 0.282 0.598) 0.822 3.094 ( -0.581 -0.335 0.303) 0.736 5.309 ( 1.154 0.666 0.121) 1.338 5.348 ( 0.826 0.477 -0.288) 0.997 7.750 ( 2.671 1.542 -1.639) 3.492 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -9.189 -5.305 0.143) 10.612 1.664 ( -5.063 -2.923 0.482) 5.867 1.884 ( 2.340 1.351 0.217) 2.711 2.290 ( -1.062 -0.613 -1.020) 1.595 2.644 ( 5.373 3.102 0.677) 6.241 3.050 ( -2.979 -1.720 -0.071) 3.440 5.361 ( 0.199 0.115 0.322) 0.396 5.385 ( 5.648 3.261 0.945) 6.590 7.792 ( 0.832 0.480 -0.138) 0.970 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -13.634 -7.872 0.760) 15.762 1.513 ( -7.913 -4.569 0.981) 9.190 1.934 ( 1.757 1.014 -0.285) 2.048 2.233 ( -4.828 -2.787 -0.954) 5.656 2.742 ( 2.057 1.188 0.285) 2.392 2.979 ( -2.517 -1.453 -0.288) 2.920 5.356 ( -0.583 -0.337 0.592) 0.897 5.593 ( 12.939 7.470 1.037) 14.977 7.787 ( -1.158 -0.669 -0.107) 1.342 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -14.404 -8.316 1.289) 16.682 1.302 ( -10.333 -5.966 1.201) 11.992 1.961 ( 0.577 0.333 -0.699) 0.966 2.040 ( -12.030 -6.946 -0.529) 13.901 2.709 ( -4.993 -2.883 -0.041) 5.766 2.958 ( 0.738 0.426 -0.536) 1.007 5.337 ( -1.012 -0.584 0.400) 1.235 5.988 ( 20.833 12.028 -0.346) 24.058 7.745 ( -2.206 -1.274 -1.197) 2.815 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -13.338 -7.701 2.588) 15.618 1.038 ( -12.455 -7.191 1.387) 14.449 1.685 ( -18.481 -10.670 -0.014) 21.340 1.961 ( -0.543 -0.314 -0.996) 1.178 2.527 ( -10.256 -5.921 -0.026) 11.843 2.999 ( 2.448 1.413 -0.851) 2.952 5.315 ( -0.769 -0.444 -0.065) 0.890 6.491 ( 20.393 11.774 -5.478) 24.176 7.714 ( 0.769 0.444 -1.220) 1.509 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -10.143 -5.856 5.645) 13.002 0.732 ( -14.028 -8.099 1.763) 16.294 1.203 ( -23.048 -13.307 0.572) 26.620 1.940 ( -1.156 -0.667 -1.050) 1.698 2.264 ( -11.880 -6.859 0.067) 13.718 3.057 ( 2.437 1.407 -0.960) 2.973 5.305 ( -0.015 -0.008 -0.407) 0.407 6.757 ( -1.086 -0.627 -22.251) 22.286 7.873 ( 14.497 8.370 5.914) 17.754 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( -3.675 -2.122 10.505) 11.330 0.400 ( -14.345 -8.282 2.920) 16.820 0.640 ( -25.133 -14.511 1.900) 29.084 1.915 ( -0.877 -0.506 -0.917) 1.366 2.018 ( -8.539 -4.930 -0.069) 9.861 3.103 ( 1.446 0.835 -0.913) 1.903 5.314 ( 0.664 0.384 -0.300) 0.824 6.331 ( -39.118 -22.585 -42.487) 62.012 8.322 ( 21.844 12.612 10.278) 27.237 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 4.131 8.228 6.852) 11.476 0.657 ( 8.492 16.026 1.691) 18.216 1.050 ( 13.583 22.887 0.958) 26.632 1.961 ( 2.238 2.451 -0.894) 3.437 2.184 ( 6.841 10.027 0.413) 12.146 3.072 ( -1.290 -2.243 -0.954) 2.758 5.320 ( 0.954 -1.320 0.244) 1.647 6.817 ( 16.034 12.898 -31.668) 37.767 7.860 ( -23.252 -20.919 10.124) 32.875 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 8.643 9.591 2.812) 13.214 0.966 ( 8.277 15.645 0.946) 17.724 1.505 ( 16.035 15.477 0.289) 22.287 2.021 ( 0.244 4.709 -0.486) 4.741 2.418 ( 9.956 5.936 0.653) 11.609 3.020 ( -1.820 -2.267 -0.855) 3.031 5.314 ( 0.116 -1.535 0.418) 1.595 7.077 ( 1.101 -15.425 -6.773) 16.883 7.220 ( -20.714 -1.462 -6.245) 21.684 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 11.059 9.307 0.168) 14.455 1.244 ( 6.057 15.030 0.370) 16.208 1.890 ( 13.694 9.191 -0.396) 16.498 2.055 ( -2.413 5.671 0.035) 6.163 2.618 ( 8.608 0.726 0.539) 8.656 2.975 ( -0.808 -1.440 -0.331) 1.684 5.300 ( 0.107 -1.191 -0.084) 1.199 6.438 ( -32.020 -12.426 3.503) 34.525 7.314 ( 9.535 -3.042 -13.265) 16.617 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 12.265 8.463 -1.379) 14.965 1.474 ( 3.696 14.050 -0.204) 14.529 2.048 ( -4.670 5.318 0.458) 7.092 2.148 ( 8.446 3.914 -0.952) 9.358 2.711 ( 3.588 -3.733 0.402) 5.193 2.976 ( 1.931 -0.075 0.522) 2.002 5.297 ( 0.509 -0.494 -0.690) 0.989 5.851 ( -25.193 -3.839 0.759) 25.495 7.430 ( 9.448 -6.007 -8.785) 14.231 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 11.796 6.765 -1.866) 13.725 1.655 ( 1.722 12.897 -0.737) 13.033 2.004 ( -5.855 4.406 0.701) 7.361 2.271 ( 3.768 0.568 -0.720) 3.878 2.671 ( -2.277 -5.261 0.410) 5.748 3.029 ( 3.456 0.147 0.821) 3.555 5.303 ( 0.489 -0.664 -0.835) 1.173 5.512 ( -13.747 3.350 -0.305) 14.152 7.526 ( 9.510 -7.533 -5.359) 13.262 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 7.382 3.488 -1.307) 8.268 1.784 ( -1.140 10.390 -0.869) 10.489 1.945 ( -5.237 4.326 0.640) 6.823 2.306 ( 0.975 -1.679 -0.123) 1.945 2.573 ( -2.750 -2.265 0.481) 3.595 3.074 ( 1.835 -1.177 0.473) 2.231 5.298 ( 0.331 -0.715 -0.274) 0.834 5.416 ( -4.865 6.725 -0.249) 8.304 7.607 ( 9.177 -8.738 -2.462) 12.908 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -3.861 -3.855 0.180) 5.460 1.797 ( -6.303 6.704 -0.325) 9.208 1.938 ( -2.438 6.995 0.227) 7.411 2.285 ( -0.035 -2.222 -0.802) 2.362 2.581 ( 3.666 1.457 0.769) 4.019 3.062 ( -0.947 -2.687 0.047) 2.850 5.318 ( 2.169 -0.025 0.411) 2.208 5.433 ( -1.773 7.989 0.358) 8.191 7.664 ( 8.003 -10.026 -0.478) 12.837 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -10.856 -7.614 0.742) 13.281 1.691 ( -11.425 4.256 0.438) 12.200 1.983 ( -1.699 7.900 -0.064) 8.081 2.258 ( -1.361 -2.648 -1.092) 3.171 2.675 ( 5.134 -0.569 0.527) 5.192 3.001 ( -2.318 -2.841 -0.169) 3.670 5.345 ( 0.920 -0.944 0.622) 1.457 5.547 ( 4.459 12.079 0.905) 12.907 7.680 ( 6.171 -11.372 0.092) 12.939 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -13.609 -8.057 0.911) 15.842 1.506 ( -14.023 2.997 0.919) 14.369 2.022 ( -2.773 7.255 -0.498) 7.783 2.148 ( -7.358 -5.424 -0.830) 9.179 2.706 ( 0.779 -4.774 0.186) 4.841 2.952 ( -0.454 -0.954 -0.316) 1.103 5.335 ( -0.312 -1.526 0.623) 1.678 5.842 ( 13.090 16.685 0.345) 21.210 7.651 ( 4.450 -12.566 -0.823) 13.356 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -14.080 -6.703 1.557) 15.671 1.266 ( -16.200 1.411 1.160) 16.302 1.889 ( -14.874 -7.343 -0.391) 16.593 2.031 ( -3.866 5.773 -0.848) 6.999 2.605 ( -5.473 -6.557 0.145) 8.542 2.967 ( 2.077 0.450 -0.645) 2.221 5.313 ( -0.247 -1.424 0.363) 1.490 6.309 ( 18.899 18.942 -1.867) 26.822 7.593 ( 4.467 -13.582 -2.435) 14.504 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -12.937 -4.158 3.335) 13.992 0.977 ( -17.733 -0.308 1.357) 17.788 1.503 ( -21.516 -6.001 0.165) 22.338 2.006 ( -4.174 3.447 -1.018) 5.508 2.406 ( -10.422 -4.601 0.332) 11.398 3.019 ( 2.978 0.569 -0.904) 3.164 5.304 ( 0.285 -0.184 0.094) 0.352 6.777 ( 10.030 16.188 -10.676) 21.832 7.583 ( 13.172 -13.620 0.070) 18.948 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 6.160 12.707 1.258) 14.177 1.292 ( 8.559 16.086 0.896) 18.243 1.801 ( 8.065 13.797 -0.357) 15.985 2.121 ( 3.554 4.664 -0.791) 5.917 2.518 ( 2.695 4.083 0.616) 4.931 2.974 ( -1.038 -2.179 -0.599) 2.487 5.294 ( -0.451 -0.205 0.335) 0.598 6.637 ( -4.107 -23.495 0.381) 23.855 7.281 ( -12.253 3.323 -8.040) 15.027 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 8.592 11.319 -0.244) 14.212 1.574 ( 4.677 17.003 0.396) 17.639 2.042 ( 8.022 5.929 -0.897) 10.015 2.197 ( -2.558 7.921 -0.315) 8.329 2.581 ( 4.677 -4.028 0.504) 6.193 2.951 ( 0.438 -0.875 0.052) 0.980 5.291 ( 0.023 0.349 -0.075) 0.358 6.232 ( -20.220 -9.008 2.012) 22.227 7.213 ( 3.655 -6.127 -8.126) 10.814 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 9.763 9.546 -1.022) 13.692 1.789 ( 0.932 16.572 -0.160) 16.599 2.172 ( -2.319 4.395 -0.693) 5.017 2.207 ( 0.557 4.074 -0.114) 4.113 2.600 ( 3.538 -6.431 0.226) 7.344 2.973 ( 2.549 -0.248 0.607) 2.632 5.296 ( -0.002 0.066 -0.511) 0.515 5.848 ( -19.088 2.703 0.983) 19.303 7.240 ( 9.667 -12.394 -5.310) 16.591 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 8.420 6.910 -1.011) 10.939 1.939 ( -1.350 14.287 -0.513) 14.360 2.112 ( -8.041 5.575 0.143) 9.785 2.260 ( 2.362 -1.493 -0.382) 2.820 2.579 ( -0.153 -2.817 0.296) 2.837 3.017 ( 2.878 -1.432 0.512) 3.255 5.286 ( -0.224 -1.151 -0.404) 1.240 5.645 ( -11.640 9.310 0.612) 14.918 7.290 ( 12.080 -15.525 -2.568) 19.838 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 1.068 1.509 -0.170) 1.857 2.012 ( -7.195 10.623 0.141) 12.831 2.052 ( -2.195 6.234 -0.459) 6.625 2.258 ( -0.052 -1.999 -0.705) 2.121 2.563 ( -0.116 1.024 0.743) 1.271 3.030 ( 1.135 -3.044 0.090) 3.250 5.283 ( 1.372 -0.933 0.122) 1.664 5.601 ( -6.291 11.590 0.709) 13.206 7.341 ( 12.522 -17.268 -0.465) 21.335 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -8.905 -4.432 0.642) 9.967 1.951 ( -10.275 7.898 -0.151) 12.961 2.113 ( -1.725 10.171 0.080) 10.316 2.237 ( 0.132 -2.504 -1.140) 2.754 2.589 ( 2.590 -1.287 0.707) 2.977 2.999 ( -0.872 -3.206 -0.119) 3.324 5.310 ( 2.136 -0.641 0.424) 2.270 5.655 ( -1.592 13.689 0.921) 13.812 7.372 ( 11.416 -18.134 0.347) 21.431 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -12.866 -5.556 0.574) 14.026 1.808 ( -14.426 6.589 0.435) 15.865 2.173 ( -3.329 8.608 -0.446) 9.240 2.188 ( -3.174 -2.274 -0.945) 4.017 2.607 ( 3.410 -6.206 0.445) 7.095 2.954 ( -1.058 -1.522 -0.067) 1.855 5.324 ( 0.233 -1.107 0.468) 1.224 5.842 ( 6.423 16.031 0.677) 17.283 7.371 ( 9.258 -17.883 -0.573) 20.145 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -14.186 -4.043 0.596) 14.763 1.586 ( -17.005 3.298 0.803) 17.341 2.042 ( -9.148 -3.975 -0.873) 10.012 2.184 ( -5.702 7.173 -0.745) 9.193 2.582 ( 0.770 -5.904 0.502) 5.975 2.943 ( 0.758 -0.021 -0.228) 0.792 5.305 ( -0.559 -1.234 0.429) 1.420 6.189 ( 15.286 14.776 0.152) 21.260 7.338 ( 6.494 -15.940 -3.341) 17.534 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 5.807 12.394 -0.086) 13.687 1.892 ( 7.527 14.118 0.406) 16.004 2.127 ( 1.770 2.692 -1.244) 3.454 2.344 ( 4.081 5.564 -0.647) 6.931 2.482 ( -3.285 -4.450 0.752) 5.582 2.944 ( 0.718 0.181 0.230) 0.775 5.304 ( -0.601 0.493 0.012) 0.777 6.062 ( -3.265 -7.953 1.297) 8.694 7.097 ( -8.232 -5.091 -3.277) 10.219 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 6.686 9.891 -0.328) 11.943 2.085 ( -0.859 10.461 -0.537) 10.510 2.192 ( 4.917 0.621 -0.714) 5.007 2.318 ( -8.868 4.098 0.502) 9.782 2.507 ( 6.114 -0.936 -0.068) 6.185 2.963 ( 1.568 -0.870 0.353) 1.828 5.285 ( -1.070 -1.321 -0.208) 1.713 5.936 ( -9.296 5.694 1.617) 11.021 6.965 ( 4.028 -14.423 -1.851) 15.089 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 3.902 6.034 -0.044) 7.186 2.123 ( -0.655 2.660 -0.792) 2.851 2.170 ( -3.884 -2.228 0.303) 4.488 2.315 ( -3.168 10.695 -0.526) 11.166 2.581 ( 1.165 2.341 0.397) 2.645 2.972 ( 1.637 -2.922 0.058) 3.350 5.255 ( 0.051 -1.817 0.031) 1.818 5.866 ( -9.318 12.651 1.524) 15.786 6.934 ( 11.444 -19.420 -0.021) 22.541 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -5.787 -0.480 0.598) 5.838 2.109 ( -1.196 1.890 -1.120) 2.502 2.175 ( 2.603 1.825 0.224) 3.187 2.317 ( -7.552 8.608 -0.488) 11.461 2.585 ( -2.258 0.165 0.619) 2.347 2.966 ( 1.097 -2.933 -0.190) 3.137 5.262 ( 2.238 -1.018 0.256) 2.472 5.863 ( -6.386 13.946 1.400) 15.402 6.959 ( 13.646 -19.430 0.884) 23.759 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -11.584 -2.640 0.379) 11.887 2.092 ( -8.190 6.029 -0.403) 10.178 2.179 ( -2.386 -3.527 -0.983) 4.370 2.320 ( -0.202 9.508 0.363) 9.517 2.513 ( -1.963 -6.182 0.254) 6.491 2.954 ( -0.190 -0.951 0.025) 0.971 5.296 ( 2.018 -0.724 0.161) 2.150 5.928 ( -0.438 10.938 1.273) 11.021 7.013 ( 12.277 -14.539 -0.083) 19.030 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 3.851 7.900 0.460) 8.801 2.130 ( -0.079 -1.347 -1.161) 1.780 2.187 ( -2.106 -3.273 -0.110) 3.893 2.441 ( 4.206 7.643 0.527) 8.740 2.563 ( 2.301 4.330 -0.146) 4.905 2.936 ( -0.642 -1.720 -0.111) 1.840 5.248 ( -1.418 -1.989 0.150) 2.448 6.060 ( 4.162 6.243 1.868) 7.732 6.694 ( -8.276 -11.798 0.719) 14.429 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -1.190 2.567 0.820) 2.946 2.117 ( -0.862 -1.049 -0.858) 1.606 2.134 ( 1.802 -0.946 -0.402) 2.075 2.523 ( -4.606 7.983 0.002) 9.217 2.618 ( 0.114 0.018 0.271) 0.294 2.913 ( 1.164 -2.245 -0.371) 2.556 5.224 ( 0.661 -1.016 0.277) 1.243 6.143 ( -8.614 14.422 1.887) 16.904 6.550 ( 10.696 -17.616 1.511) 20.664 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 -0.000 5.031) 5.031 0.277 ( -0.000 0.000 5.031) 5.031 0.519 ( 0.000 -0.000 9.353) 9.353 1.887 ( 0.000 -0.000 -0.971) 0.971 1.887 ( 0.000 0.000 -0.971) 0.971 3.099 ( 0.000 0.000 -1.144) 1.144 5.336 ( -0.000 -0.000 0.261) 0.261 5.336 ( 0.000 -0.000 0.261) 0.261 8.666 ( 0.000 0.000 -0.253) 0.253 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 12.201 7.044 3.157) 14.437 0.495 ( 1.465 0.846 8.673) 8.836 0.699 ( 22.607 13.052 2.110) 26.190 1.907 ( 1.398 0.807 -1.011) 1.905 2.013 ( 10.014 5.782 -1.011) 11.608 3.080 ( -1.538 -0.888 -1.221) 2.155 5.351 ( 0.240 0.138 0.070) 0.285 5.803 ( 32.301 18.649 -14.129) 39.884 8.387 ( -22.853 -13.194 2.475) 26.505 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 5.528 3.192 5.912) 8.701 0.750 ( 13.078 7.551 1.915) 15.222 1.228 ( 22.016 12.711 0.877) 25.437 1.946 ( 1.852 1.069 -0.976) 2.351 2.285 ( 12.521 7.229 -0.553) 14.468 3.034 ( -2.315 -1.336 -1.272) 2.960 5.345 ( -0.680 -0.393 -0.009) 0.786 6.487 ( 24.101 13.915 -19.709) 34.102 7.708 ( -33.796 -19.512 5.412) 39.398 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 9.541 5.508 2.691) 11.341 1.036 ( 11.544 6.665 1.322) 13.395 1.688 ( 17.520 10.115 0.011) 20.230 1.984 ( 1.248 0.721 -0.730) 1.616 2.554 ( 10.179 5.877 -0.220) 11.755 2.985 ( -1.602 -0.925 -0.994) 2.100 5.323 ( -1.080 -0.624 0.020) 1.248 6.733 ( -19.272 -11.127 -9.894) 24.353 7.080 ( -1.831 -1.057 0.225) 2.126 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 11.737 6.776 0.635) 13.568 1.278 ( 9.411 5.434 0.889) 10.903 1.998 ( -0.106 -0.061 -0.261) 0.288 2.022 ( 11.246 6.493 -0.818) 13.012 2.729 ( 4.618 2.666 -0.039) 5.333 2.974 ( 0.905 0.522 -0.330) 1.095 5.302 ( -0.613 -0.354 0.057) 0.711 6.061 ( -27.926 -16.123 0.172) 32.246 7.268 ( 9.108 5.259 -5.686) 11.956 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 12.611 7.281 -0.381) 14.567 1.471 ( 7.314 4.223 0.455) 8.457 1.979 ( -1.487 -0.859 0.275) 1.739 2.211 ( 5.504 3.178 -1.118) 6.453 2.755 ( -2.290 -1.322 0.248) 2.656 3.023 ( 2.925 1.689 0.171) 3.382 5.299 ( 0.335 0.194 0.016) 0.388 5.556 ( -15.382 -8.881 0.652) 17.774 7.455 ( 7.242 4.181 -3.418) 9.034 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 10.710 6.183 -0.939) 12.402 1.616 ( 5.236 3.023 -0.060) 6.046 1.934 ( -2.275 -1.314 0.772) 2.738 2.298 ( 2.364 1.365 -0.797) 2.843 2.650 ( -5.699 -3.290 0.572) 6.605 3.085 ( 1.989 1.149 0.274) 2.314 5.316 ( 1.037 0.599 -0.134) 1.205 5.338 ( -4.394 -2.537 0.475) 5.096 7.604 ( 5.658 3.267 -2.022) 6.840 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 1.469 0.848 -0.751) 1.855 1.721 ( 2.627 1.517 -1.600) 3.430 1.888 ( -1.128 -0.651 1.374) 1.893 2.311 ( -1.404 -0.810 -0.384) 1.666 2.573 ( 0.594 0.343 0.732) 1.003 3.101 ( -0.717 -0.414 0.357) 0.902 5.312 ( 1.441 0.832 0.132) 1.669 5.341 ( 1.033 0.597 -0.361) 1.246 7.710 ( 3.344 1.931 -2.039) 4.367 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -8.609 -4.970 -1.880) 10.117 1.663 ( -4.343 -2.508 -0.609) 5.052 1.900 ( 1.681 0.970 1.199) 2.281 2.274 ( -1.475 -0.851 -0.479) 1.769 2.657 ( 5.126 2.959 0.497) 5.939 3.055 ( -2.997 -1.731 0.592) 3.511 5.358 ( 0.372 0.215 -0.554) 0.701 5.394 ( 5.904 3.409 -0.080) 6.818 7.752 ( 0.237 0.137 -3.466) 3.477 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -13.053 -7.536 -1.395) 15.137 1.523 ( -7.502 -4.331 -0.019) 8.662 1.938 ( 1.302 0.752 0.637) 1.632 2.212 ( -4.752 -2.744 -0.963) 5.571 2.748 ( 1.747 1.008 0.244) 2.032 2.982 ( -2.768 -1.598 0.613) 3.254 5.357 ( -0.505 -0.292 -0.556) 0.806 5.606 ( 12.923 7.461 0.137) 14.922 7.721 ( -2.813 -1.624 -5.942) 6.772 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -13.217 -7.631 -0.153) 15.262 1.321 ( -9.994 -5.770 0.535) 11.552 1.955 ( 0.142 0.082 0.102) 0.193 2.028 ( -11.486 -6.632 -0.682) 13.281 2.710 ( -5.029 -2.904 0.169) 5.810 2.950 ( 0.102 0.059 -0.142) 0.184 5.338 ( -1.022 -0.590 -0.297) 1.216 5.991 ( 19.657 11.349 0.580) 22.705 7.636 ( -4.035 -2.329 -8.814) 9.970 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -10.999 -6.351 2.179) 12.887 1.066 ( -12.077 -6.973 1.088) 13.988 1.686 ( -17.868 -10.316 0.073) 20.633 1.946 ( -0.843 -0.487 -0.408) 1.056 2.529 ( -10.206 -5.893 0.184) 11.787 2.979 ( 2.073 1.197 -0.975) 2.585 5.315 ( -0.810 -0.468 0.102) 0.941 6.409 ( 12.483 7.207 -2.390) 14.611 7.601 ( 3.761 2.171 -8.829) 9.839 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -6.430 -3.712 5.625) 9.315 0.770 ( -13.363 -7.715 1.746) 15.528 1.219 ( -22.246 -12.844 0.905) 25.703 1.920 ( -1.241 -0.717 -0.763) 1.624 2.265 ( -12.044 -6.953 -0.011) 13.907 3.033 ( 2.404 1.388 -1.276) 3.055 5.305 ( -0.002 -0.001 0.397) 0.397 6.384 ( -14.994 -8.657 -13.624) 22.032 7.908 ( 21.265 12.277 -1.127) 24.580 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -12.461 -7.194 2.976) 14.693 0.499 ( -2.003 -1.157 8.494) 8.803 0.688 ( -22.386 -12.924 2.272) 25.948 1.895 ( -0.831 -0.480 -0.918) 1.328 2.010 ( -9.230 -5.329 -0.662) 10.678 3.080 ( 1.537 0.887 -1.222) 2.154 5.315 ( 0.788 0.455 0.432) 1.007 5.815 ( -30.615 -17.675 -13.225) 37.744 8.415 ( 19.394 11.197 1.424) 22.440 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 1.915 4.500 6.797) 8.373 0.698 ( 7.837 15.268 2.044) 17.283 1.073 ( 13.167 21.791 1.125) 25.485 1.939 ( 2.434 2.282 -1.089) 3.510 2.186 ( 6.967 10.694 -0.263) 12.766 3.047 ( -1.297 -2.265 -1.283) 2.909 5.326 ( 1.303 -1.435 0.260) 1.956 6.306 ( 16.693 24.109 -17.709) 34.257 7.975 ( -21.212 -25.222 2.593) 33.058 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 6.067 7.244 3.789) 10.180 0.992 ( 7.775 15.358 1.476) 17.277 1.512 ( 15.518 14.697 0.280) 21.375 2.004 ( 0.846 4.471 -1.023) 4.664 2.425 ( 9.844 6.320 -0.008) 11.698 2.998 ( -1.579 -2.058 -1.160) 2.841 5.321 ( -0.038 -1.497 0.215) 1.513 6.762 ( 14.548 11.145 -15.541) 24.029 7.261 ( -30.803 -23.081 3.730) 38.672 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 9.201 8.249 1.393) 12.436 1.260 ( 5.541 14.864 1.067) 15.899 1.880 ( 13.097 8.549 -0.556) 15.650 2.048 ( -1.701 5.504 -0.662) 5.799 2.624 ( 8.430 0.900 0.073) 8.478 2.965 ( -0.139 -0.987 -0.645) 1.187 5.302 ( -0.372 -1.093 0.236) 1.178 6.482 ( -34.441 -11.761 -0.080) 36.394 7.080 ( 14.107 -0.785 -7.332) 15.918 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 11.170 8.330 0.102) 13.935 1.479 ( 3.147 13.885 0.641) 14.252 2.052 ( -4.001 5.093 -0.153) 6.478 2.125 ( 8.202 3.786 -1.100) 9.101 2.717 ( 3.639 -3.699 0.158) 5.191 2.982 ( 2.516 0.216 0.004) 2.525 5.292 ( 0.105 -0.366 0.194) 0.428 5.866 ( -26.349 -3.860 0.608) 26.637 7.284 ( 12.197 -3.437 -4.513) 13.452 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 11.358 7.310 -0.391) 13.513 1.648 ( 1.155 12.728 0.124) 12.781 2.015 ( -5.287 4.042 0.312) 6.663 2.252 ( 4.196 0.928 -0.981) 4.408 2.680 ( -2.043 -5.339 0.371) 5.728 3.041 ( 3.469 0.034 0.235) 3.477 5.295 ( 0.476 -0.384 0.141) 0.628 5.515 ( -14.361 3.749 0.599) 14.854 7.442 ( 11.293 -5.392 -2.312) 12.726 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 7.333 4.206 -0.641) 8.478 1.768 ( -1.445 10.907 -0.506) 11.014 1.960 ( -4.865 3.469 0.669) 6.012 2.296 ( 1.263 -1.797 -0.722) 2.312 2.586 ( -2.515 -2.094 0.738) 3.355 3.082 ( 1.714 -1.430 0.231) 2.244 5.297 ( 0.657 -0.463 0.216) 0.832 5.415 ( -5.294 7.427 0.172) 9.123 7.564 ( 9.952 -7.215 -1.486) 12.382 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -3.480 -2.883 -1.155) 4.664 1.787 ( -6.617 7.157 -0.628) 9.767 1.947 ( -1.951 6.073 0.659) 6.412 2.271 ( -0.280 -2.640 -0.414) 2.686 2.597 ( 3.485 1.446 0.653) 3.829 3.067 ( -0.910 -2.831 0.389) 2.999 5.322 ( 2.162 -0.027 -0.057) 2.163 5.436 ( -1.717 8.781 -0.024) 8.947 7.635 ( 7.571 -9.346 -2.174) 12.223 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -10.935 -7.171 -1.160) 13.128 1.691 ( -10.740 4.524 -0.398) 11.661 1.988 ( -1.814 7.359 0.522) 7.597 2.238 ( -1.547 -2.769 -0.754) 3.260 2.685 ( 4.830 -0.773 0.312) 4.901 3.006 ( -2.319 -2.884 0.620) 3.752 5.347 ( 0.858 -0.821 -0.393) 1.251 5.558 ( 4.515 12.331 0.152) 13.133 7.635 ( 4.601 -11.616 -4.167) 13.171 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -13.059 -7.605 -0.604) 15.124 1.519 ( -13.494 3.125 0.228) 13.853 2.018 ( -3.089 6.765 0.136) 7.438 2.129 ( -6.984 -5.369 -0.968) 8.862 2.710 ( 0.615 -4.700 0.183) 4.744 2.952 ( -0.962 -1.160 0.305) 1.538 5.339 ( -0.337 -1.321 -0.274) 1.391 5.852 ( 12.733 16.507 0.548) 20.854 7.566 ( 2.214 -13.661 -6.996) 15.507 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -12.434 -6.084 0.924) 13.873 1.288 ( -15.789 1.519 0.813) 15.883 1.880 ( -14.133 -7.262 -0.461) 15.897 2.017 ( -4.151 5.311 -0.391) 6.752 2.610 ( -5.537 -6.194 0.269) 8.313 2.954 ( 1.449 0.250 -0.577) 1.579 5.318 ( -0.394 -1.139 0.077) 1.208 6.293 ( 15.808 18.148 0.400) 24.071 7.462 ( 3.815 -14.907 -9.514) 18.091 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -9.735 -3.426 3.573) 10.921 1.007 ( -17.239 -0.298 1.359) 17.295 1.508 ( -20.693 -5.873 0.302) 21.513 1.986 ( -4.280 3.177 -0.878) 5.402 2.412 ( -10.607 -4.250 0.245) 11.430 2.996 ( 2.715 0.524 -1.157) 2.997 5.309 ( 0.089 0.135 0.333) 0.370 6.580 ( -5.174 9.621 -7.917) 13.491 7.528 ( 22.311 -9.420 -4.486) 24.630 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 4.908 11.071 1.637) 12.220 1.314 ( 8.251 15.889 1.129) 17.940 1.792 ( 7.616 13.044 -0.501) 15.114 2.102 ( 3.787 4.658 -0.996) 6.086 2.530 ( 2.791 4.178 0.467) 5.046 2.959 ( -0.666 -1.671 -0.759) 1.953 5.302 ( -0.536 -0.207 0.376) 0.687 6.658 ( 4.736 -22.227 1.911) 22.806 7.078 ( -19.978 6.303 -10.806) 23.571 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 7.607 10.843 0.396) 13.251 1.588 ( 4.144 16.960 0.878) 17.481 2.020 ( 7.781 5.422 -1.131) 9.551 2.185 ( -1.733 7.600 -0.800) 7.836 2.592 ( 4.266 -3.788 0.474) 5.725 2.950 ( 0.998 -0.406 -0.139) 1.087 5.293 ( -0.385 0.294 0.304) 0.572 6.274 ( -21.660 -9.463 1.846) 23.709 7.046 ( 6.279 -2.053 -7.012) 9.634 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 9.235 9.853 -0.069) 13.504 1.792 ( 0.309 16.448 0.398) 16.456 2.153 ( 1.348 2.318 -1.057) 2.882 2.202 ( -2.152 6.140 -0.324) 6.514 2.606 ( 3.414 -6.538 0.277) 7.381 2.982 ( 2.758 -0.244 0.212) 2.777 5.292 ( -0.226 0.107 0.157) 0.295 5.871 ( -20.049 3.428 1.127) 20.371 7.149 ( 11.663 -9.430 -2.942) 15.284 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 8.267 7.606 -0.112) 11.234 1.933 ( -1.596 14.226 -0.115) 14.315 2.114 ( -7.605 5.467 0.076) 9.367 2.246 ( 2.279 -1.626 -0.885) 2.936 2.588 ( 0.319 -2.708 0.493) 2.771 3.024 ( 2.743 -1.751 0.130) 3.257 5.284 ( -0.045 -0.897 0.176) 0.915 5.663 ( -12.357 10.288 1.062) 16.114 7.252 ( 13.049 -13.137 -0.904) 18.539 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 1.167 2.360 -0.297) 2.650 2.014 ( -7.445 11.699 0.047) 13.868 2.045 ( -2.165 5.191 -0.129) 5.626 2.239 ( 0.190 -2.739 -1.034) 2.934 2.581 ( 0.018 1.126 0.859) 1.417 3.033 ( 1.143 -3.329 0.101) 3.521 5.286 ( 1.490 -0.812 0.152) 1.704 5.619 ( -6.796 12.608 0.909) 14.352 7.329 ( 12.285 -15.721 -0.597) 19.961 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -9.065 -4.127 -0.562) 9.976 1.946 ( -9.981 7.797 -0.305) 12.669 2.112 ( -1.755 10.042 -0.136) 10.195 2.219 ( 0.246 -2.508 -0.535) 2.576 2.602 ( 2.216 -1.558 0.444) 2.745 3.001 ( -0.665 -3.248 0.362) 3.335 5.313 ( 2.082 -0.721 -0.136) 2.207 5.674 ( -1.954 14.457 0.903) 14.616 7.356 ( 9.916 -17.705 -1.885) 20.380 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -12.807 -5.507 -0.526) 13.950 1.814 ( -13.836 6.870 0.076) 15.448 2.155 ( -2.496 0.634 -1.138) 2.815 2.179 ( -4.359 5.033 0.020) 6.658 2.614 ( 3.346 -6.122 0.199) 6.980 2.958 ( -1.172 -1.523 0.474) 1.980 5.327 ( 0.389 -1.168 -0.194) 1.246 5.860 ( 5.924 16.564 1.039) 17.622 7.317 ( 6.748 -18.780 -4.399) 20.435 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -13.327 -4.074 0.143) 13.937 1.602 ( -16.636 3.492 0.705) 17.014 2.021 ( -8.622 -4.167 -1.049) 9.633 2.169 ( -5.870 6.598 -0.656) 8.856 2.592 ( 0.718 -5.376 0.449) 5.442 2.940 ( 0.101 -0.064 -0.048) 0.129 5.311 ( -0.368 -1.252 0.125) 1.311 6.207 ( 14.688 16.277 1.618) 21.984 7.218 ( 3.530 -18.739 -7.762) 20.588 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 5.455 12.473 -0.114) 13.614 1.903 ( 7.273 13.789 0.643) 15.602 2.097 ( 1.636 2.554 -1.428) 3.352 2.328 ( 4.271 5.687 -0.863) 7.164 2.499 ( -3.244 -4.316 0.718) 5.447 2.950 ( 0.930 0.305 0.275) 1.017 5.304 ( -0.876 0.395 0.021) 0.961 6.097 ( -2.622 -8.138 1.990) 8.778 7.013 ( -7.708 -1.154 -4.415) 8.957 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 6.530 10.478 0.061) 12.347 2.075 ( -1.376 8.633 -0.443) 8.753 2.174 ( 5.216 1.935 -0.854) 5.628 2.328 ( -8.865 5.131 0.362) 10.249 2.506 ( 6.566 -1.551 0.051) 6.747 2.969 ( 1.502 -1.188 0.162) 1.922 5.283 ( -1.060 -1.112 0.050) 1.537 5.975 ( -9.722 6.369 1.925) 11.781 6.933 ( 5.271 -11.604 -1.058) 12.789 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 3.883 6.887 0.316) 7.912 2.106 ( -0.266 2.400 -0.709) 2.516 2.169 ( -3.192 -3.501 -0.376) 4.753 2.306 ( -4.682 11.874 -0.260) 12.766 2.591 ( 1.891 2.290 0.564) 3.023 2.972 ( 1.524 -3.355 -0.117) 3.687 5.258 ( 0.170 -1.557 0.227) 1.583 5.903 ( -9.884 13.436 1.857) 16.783 6.940 ( 11.722 -17.431 0.640) 21.016 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -6.092 -0.047 0.181) 6.094 2.089 ( -1.285 1.084 -0.661) 1.807 2.173 ( 3.106 1.044 -0.406) 3.302 2.308 ( -7.757 10.295 -0.336) 12.895 2.598 ( -2.342 -0.384 0.594) 2.446 2.963 ( 1.377 -3.074 -0.040) 3.368 5.266 ( 2.111 -1.007 0.139) 2.343 5.899 ( -6.862 14.682 1.868) 16.314 6.973 ( 12.467 -18.598 0.346) 22.393 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -11.942 -2.768 -0.129) 12.259 2.080 ( -5.845 5.472 -0.724) 8.039 2.163 ( -4.102 -3.051 -0.510) 5.138 2.325 ( -1.047 10.127 0.176) 10.183 2.517 ( -1.707 -6.918 0.102) 7.126 2.957 ( 0.095 -0.852 0.284) 0.903 5.297 ( 1.920 -0.863 -0.086) 2.107 5.962 ( -0.941 11.707 1.931) 11.902 6.996 ( 9.760 -15.206 -1.576) 18.138 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 4.009 8.629 0.482) 9.527 2.105 ( 0.233 -1.197 -1.152) 1.677 2.180 ( -2.211 -3.381 -0.498) 4.070 2.455 ( 3.982 6.826 0.782) 7.941 2.560 ( 2.290 4.899 -0.189) 5.411 2.934 ( -0.822 -2.202 -0.137) 2.355 5.252 ( -1.318 -1.710 0.194) 2.167 6.106 ( 4.438 6.347 2.418) 8.113 6.711 ( -7.612 -9.894 0.791) 12.509 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -1.417 3.213 0.981) 3.646 2.099 ( -1.191 -1.446 -0.801) 2.037 2.118 ( 2.297 -1.060 -1.038) 2.734 2.525 ( -4.906 8.358 0.203) 9.693 2.626 ( 0.376 -0.207 0.402) 0.588 2.904 ( 1.311 -2.582 -0.468) 2.933 5.231 ( 0.614 -0.905 0.346) 1.147 6.190 ( -8.785 14.557 2.363) 17.166 6.587 ( 10.325 -16.712 1.838) 19.730 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 -0.000 1.850) 1.850 0.349 ( 0.000 0.000 1.850) 1.850 0.652 ( 0.000 -0.000 3.421) 3.421 1.872 ( 0.000 0.000 -0.449) 0.449 1.872 ( 0.000 0.000 -0.449) 0.449 3.080 ( 0.000 0.000 -0.535) 0.535 5.340 ( 0.000 -0.000 0.116) 0.116 5.340 ( 0.000 0.000 0.116) 0.116 8.662 ( 0.000 0.000 -0.113) 0.113 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 11.121 6.421 1.574) 12.938 0.630 ( 0.409 0.236 4.037) 4.064 0.721 ( 21.642 12.495 -0.021) 24.990 1.888 ( 1.268 0.732 -0.696) 1.621 1.996 ( 9.966 5.754 -0.436) 11.516 3.060 ( -1.626 -0.939 -0.575) 1.963 5.345 ( -0.064 -0.037 -0.612) 0.616 5.648 ( 23.547 13.595 -2.715) 27.325 8.416 ( -20.490 -11.830 0.727) 23.671 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 3.520 2.032 2.824) 4.949 0.785 ( 12.616 7.284 1.218) 14.619 1.239 ( 21.558 12.446 0.106) 24.893 1.925 ( 1.818 1.050 -0.934) 2.298 2.271 ( 12.720 7.344 -0.600) 14.700 3.013 ( -2.281 -1.317 -0.615) 2.705 5.337 ( -0.555 -0.321 -0.728) 0.970 6.224 ( 22.755 13.138 -6.433) 27.051 7.796 ( -30.875 -17.826 3.563) 35.829 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 8.031 4.637 2.052) 9.498 1.063 ( 11.325 6.539 1.140) 13.127 1.688 ( 17.025 9.830 -0.058) 19.659 1.965 ( 1.428 0.825 -1.044) 1.952 2.544 ( 10.340 5.970 -0.574) 11.953 2.967 ( -1.336 -0.771 -0.590) 1.652 5.322 ( -0.670 -0.387 -0.139) 0.786 6.512 ( -5.187 -2.995 -8.743) 10.598 7.196 ( -12.196 -7.041 8.579) 16.490 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 11.030 6.368 1.820) 12.866 1.301 ( 9.231 5.330 1.188) 10.725 1.985 ( 0.265 0.153 -0.919) 0.968 2.011 ( 10.890 6.287 -0.190) 12.576 2.724 ( 4.833 2.790 -0.423) 5.596 2.964 ( 1.206 0.697 -0.603) 1.518 5.310 ( -0.282 -0.163 0.670) 0.745 6.044 ( -24.732 -14.279 -1.596) 28.603 7.260 ( 8.805 5.083 4.719) 11.209 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 12.217 7.053 1.804) 14.222 1.488 ( 7.015 4.050 1.149) 8.181 1.975 ( -1.076 -0.621 -0.614) 1.386 2.195 ( 5.458 3.151 -0.340) 6.312 2.756 ( -1.975 -1.140 -0.145) 2.285 3.018 ( 3.080 1.778 -0.634) 3.612 5.311 ( 0.303 0.175 1.056) 1.112 5.576 ( -14.824 -8.559 1.159) 17.157 7.455 ( 7.628 4.404 3.412) 9.446 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 9.911 5.722 1.239) 11.511 1.624 ( 4.634 2.675 0.755) 5.403 1.940 ( -1.789 -1.033 -0.208) 2.077 2.282 ( 2.393 1.382 -0.691) 2.848 2.659 ( -5.299 -3.059 0.311) 6.126 3.084 ( 2.190 1.264 -0.407) 2.561 5.322 ( 0.619 0.358 0.712) 1.009 5.357 ( -4.912 -2.836 1.226) 5.803 7.602 ( 4.965 2.866 1.801) 6.009 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.594 0.343 -0.301) 0.748 1.697 ( 1.154 0.666 -0.660) 1.487 1.909 ( -0.441 -0.255 0.574) 0.767 2.304 ( -0.605 -0.349 -0.201) 0.727 2.584 ( 0.264 0.153 0.319) 0.441 3.107 ( -0.317 -0.183 0.151) 0.396 5.314 ( 0.642 0.371 0.051) 0.744 5.335 ( 0.461 0.266 -0.161) 0.556 7.678 ( 1.493 0.862 -0.906) 1.948 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -8.952 -5.168 -2.474) 10.629 1.644 ( -4.184 -2.416 -1.100) 4.955 1.926 ( 1.472 0.850 1.133) 2.043 2.272 ( -1.982 -1.144 0.263) 2.303 2.662 ( 5.026 2.902 0.038) 5.803 3.071 ( -2.629 -1.518 0.794) 3.138 5.341 ( 0.009 0.005 -1.018) 1.018 5.382 ( 5.585 3.225 -1.050) 6.534 7.668 ( -2.324 -1.342 -4.227) 5.007 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -12.402 -7.160 -2.562) 14.547 1.512 ( -7.077 -4.086 -1.013) 8.235 1.957 ( 0.972 0.561 1.082) 1.559 2.197 ( -5.089 -2.938 -0.460) 5.895 2.752 ( 1.726 0.996 0.199) 2.003 3.000 ( -3.020 -1.743 1.006) 3.629 5.336 ( -0.380 -0.219 -1.293) 1.366 5.598 ( 13.704 7.912 -0.838) 15.846 7.575 ( -5.599 -3.232 -7.475) 9.883 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -11.711 -6.761 -1.543) 13.611 1.321 ( -9.490 -5.479 -0.585) 10.974 1.965 ( -0.249 -0.144 0.876) 0.922 2.015 ( -11.019 -6.362 -0.492) 12.733 2.716 ( -4.969 -2.869 0.346) 5.748 2.953 ( -0.780 -0.450 0.399) 0.985 5.326 ( -0.447 -0.258 -0.774) 0.930 6.011 ( 20.971 12.108 1.409) 24.256 7.427 ( -6.421 -3.707 -10.461) 12.822 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -8.706 -5.026 0.171) 10.054 1.077 ( -11.570 -6.680 -0.076) 13.360 1.687 ( -17.228 -9.947 0.021) 19.893 1.947 ( -1.245 -0.719 0.541) 1.535 2.534 ( -10.308 -5.951 0.335) 11.907 2.964 ( 1.560 0.901 -0.313) 1.828 5.318 ( -0.171 -0.099 0.193) 0.276 6.403 ( 6.609 3.815 2.157) 7.930 7.395 ( 8.652 4.996 -10.483) 14.481 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -3.929 -2.268 2.088) 4.994 0.794 ( -12.754 -7.364 0.400) 14.733 1.234 ( -21.662 -12.506 0.506) 25.018 1.913 ( -1.542 -0.890 0.146) 1.786 2.265 ( -12.466 -7.197 0.047) 14.394 3.012 ( 2.327 1.343 -0.586) 2.750 5.319 ( 0.252 0.146 0.900) 0.946 6.204 ( -20.034 -11.567 -4.095) 23.493 7.862 ( 26.606 15.361 -2.935) 30.861 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -11.263 -6.503 0.998) 13.044 0.631 ( -0.776 -0.448 3.940) 4.041 0.716 ( -21.368 -12.337 0.389) 24.677 1.882 ( -1.007 -0.582 -0.190) 1.178 1.997 ( -9.718 -5.610 -0.450) 11.230 3.060 ( 1.626 0.939 -0.576) 1.963 5.329 ( 0.520 0.300 0.835) 1.028 5.659 ( -23.343 -13.477 -3.569) 27.190 8.424 ( 19.379 11.189 -0.141) 22.378 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 1.054 2.284 2.848) 3.799 0.730 ( 7.871 14.405 0.900) 16.440 1.089 ( 12.620 21.386 0.355) 24.834 1.922 ( 1.961 2.496 -0.481) 3.211 2.178 ( 6.804 11.394 -0.273) 13.274 3.026 ( -1.308 -2.276 -0.607) 2.694 5.330 ( 0.425 -0.903 0.126) 1.006 6.078 ( 14.588 24.740 -5.230) 29.193 8.001 ( -18.133 -27.639 0.442) 33.059 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 4.882 5.415 2.005) 7.561 1.019 ( 7.773 14.926 0.929) 16.855 1.514 ( 15.097 14.194 -0.003) 20.722 1.984 ( 0.792 4.583 -0.814) 4.722 2.420 ( 9.581 6.961 -0.300) 11.847 2.979 ( -1.442 -1.870 -0.577) 2.431 5.322 ( -0.187 -0.959 -0.117) 0.985 6.528 ( 10.456 15.609 -6.942) 20.029 7.339 ( -22.952 -26.517 4.000) 35.298 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 8.533 7.213 1.556) 11.281 1.283 ( 5.485 14.584 0.988) 15.613 1.871 ( 12.790 8.077 -0.225) 15.129 2.031 ( -1.422 5.609 -0.887) 5.854 2.622 ( 8.243 1.391 -0.276) 8.364 2.952 ( 0.131 -0.647 -0.508) 0.834 5.309 ( -0.182 -0.709 0.390) 0.829 6.420 ( -28.980 -5.765 -4.966) 29.962 7.067 ( 12.732 -5.859 5.427) 15.029 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 10.959 7.897 1.574) 13.599 1.496 ( 3.011 13.549 0.999) 13.916 2.042 ( -3.575 5.222 -0.692) 6.366 2.110 ( 8.159 3.601 -0.325) 8.924 2.717 ( 3.662 -3.377 -0.147) 4.984 2.976 ( 2.640 0.472 -0.527) 2.733 5.304 ( 0.217 -0.261 0.933) 0.993 5.871 ( -25.002 -3.287 -0.148) 25.218 7.272 ( 13.567 -3.575 3.363) 14.428 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 11.044 7.177 1.523) 13.259 1.658 ( 0.825 12.277 0.802) 12.331 2.015 ( -4.827 4.080 -0.368) 6.331 2.235 ( 4.179 0.882 -0.560) 4.307 2.686 ( -1.734 -5.074 0.165) 5.365 3.038 ( 3.528 0.113 -0.514) 3.567 5.308 ( 0.385 -0.433 0.997) 1.153 5.533 ( -14.312 3.544 1.037) 14.781 7.444 ( 11.403 -5.301 2.528) 12.826 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 6.206 3.953 0.628) 7.385 1.765 ( -2.210 10.645 0.161) 10.874 1.968 ( -4.236 3.326 0.058) 5.386 2.280 ( 1.663 -1.826 -0.747) 2.580 2.600 ( -2.389 -1.954 0.502) 3.127 3.083 ( 2.026 -1.354 -0.175) 2.443 5.305 ( 0.302 -0.752 0.524) 0.965 5.422 ( -6.169 7.431 0.476) 9.670 7.555 ( 8.550 -7.443 0.624) 11.353 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -4.794 -2.702 -1.495) 5.703 1.774 ( -7.256 7.426 -0.609) 10.401 1.962 ( -1.335 5.285 0.619) 5.486 2.270 ( 0.225 -2.632 0.240) 2.653 2.604 ( 3.082 1.253 0.067) 3.328 3.076 ( -0.409 -2.712 0.441) 2.778 5.316 ( 1.413 -0.290 -0.456) 1.513 5.432 ( -2.412 9.258 -0.408) 9.576 7.586 ( 4.986 -9.835 -2.250) 11.254 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -11.266 -6.396 -2.262) 13.151 1.677 ( -10.639 5.049 -0.896) 11.810 2.002 ( -1.518 6.537 0.759) 6.753 2.230 ( -2.218 -2.999 -0.038) 3.730 2.687 ( 4.854 -0.975 -0.014) 4.951 3.022 ( -2.101 -2.951 0.906) 3.734 5.331 ( 0.531 -0.640 -1.103) 1.382 5.552 ( 4.336 13.245 -0.705) 13.955 7.531 ( 1.403 -12.115 -5.377) 13.328 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -12.457 -6.478 -1.766) 14.151 1.514 ( -13.157 3.658 -0.625) 13.670 2.027 ( -3.063 6.067 0.703) 6.833 2.113 ( -6.978 -5.365 -0.548) 8.819 2.713 ( 0.766 -4.709 0.172) 4.774 2.963 ( -1.540 -1.656 0.683) 2.363 5.325 ( -0.149 -0.786 -0.964) 1.252 5.863 ( 13.583 17.908 0.525) 22.483 7.400 ( -1.187 -14.012 -8.260) 16.309 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -10.853 -4.786 -0.455) 11.870 1.295 ( -15.421 2.030 -0.162) 15.555 1.872 ( -13.502 -7.164 -0.281) 15.288 2.017 ( -4.257 4.533 0.406) 6.232 2.616 ( -5.525 -6.156 0.280) 8.277 2.947 ( 0.724 -0.146 -0.038) 0.740 5.316 ( 0.026 -0.605 -0.255) 0.657 6.330 ( 15.050 18.960 3.260) 24.426 7.245 ( 2.569 -14.353 -10.755) 18.119 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -7.340 -2.297 1.269) 7.795 1.025 ( -16.834 0.162 0.328) 16.838 1.513 ( -19.953 -5.888 0.154) 20.804 1.975 ( -4.363 2.370 -0.036) 4.966 2.416 ( -10.867 -4.385 0.142) 11.719 2.978 ( 2.410 0.407 -0.500) 2.495 5.317 ( 0.379 0.060 0.352) 0.521 6.477 ( -14.631 3.422 -1.669) 15.118 7.429 ( 29.780 -1.716 -4.808) 30.214 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 4.714 9.318 0.765) 10.470 1.332 ( 8.518 15.472 0.511) 17.669 1.784 ( 7.213 12.464 -0.272) 14.404 2.086 ( 3.372 4.979 -0.448) 6.030 2.536 ( 2.738 4.474 0.124) 5.246 2.947 ( -0.511 -1.132 -0.342) 1.288 5.308 ( -0.370 -0.319 0.160) 0.515 6.725 ( 13.963 -14.677 4.674) 20.790 6.875 ( -25.391 -0.354 -8.434) 26.757 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 7.726 9.946 0.758) 12.617 1.605 ( 4.089 16.696 0.656) 17.202 2.003 ( 7.781 5.053 -0.454) 9.289 2.168 ( -1.484 7.603 -0.664) 7.775 2.598 ( 3.980 -3.413 0.152) 5.245 2.946 ( 1.094 0.070 -0.240) 1.122 5.302 ( -0.110 0.046 0.459) 0.475 6.289 ( -24.101 -7.400 -0.726) 25.222 6.972 ( 12.594 -3.324 0.381) 13.031 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 9.466 9.516 1.035) 13.462 1.803 ( 0.053 16.024 0.539) 16.033 2.136 ( 2.346 1.728 -0.450) 2.948 2.194 ( -2.508 6.804 -0.487) 7.268 2.611 ( 3.338 -6.368 0.214) 7.193 2.981 ( 2.634 -0.087 -0.330) 2.657 5.301 ( -0.031 -0.226 0.703) 0.739 5.886 ( -19.909 4.015 0.230) 20.311 7.137 ( 13.756 -9.271 1.841) 16.690 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 8.039 7.501 1.022) 11.042 1.934 ( -1.760 13.719 0.224) 13.834 2.113 ( -7.082 5.599 -0.153) 9.030 2.228 ( 1.799 -1.769 -0.773) 2.639 2.598 ( 0.714 -2.515 0.482) 2.658 3.021 ( 2.769 -1.765 -0.345) 3.302 5.293 ( -0.043 -1.147 0.608) 1.298 5.682 ( -12.644 10.603 0.660) 16.515 7.259 ( 12.869 -12.795 1.493) 18.208 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -0.129 2.238 -0.153) 2.247 2.014 ( -7.330 12.700 -0.025) 14.663 2.046 ( -2.462 4.215 0.093) 4.882 2.222 ( 1.096 -2.920 -0.525) 3.163 2.594 ( -0.238 0.975 0.366) 1.068 3.034 ( 1.561 -3.308 0.040) 3.658 5.288 ( 1.041 -1.027 0.068) 1.464 5.633 ( -7.466 13.292 0.413) 15.251 7.320 ( 10.382 -15.492 -0.272) 18.651 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -9.766 -3.552 -1.398) 10.486 1.940 ( -10.373 7.997 -0.287) 13.101 2.111 ( -1.588 9.258 0.039) 9.394 2.217 ( 0.602 -2.273 0.271) 2.367 2.605 ( 1.822 -1.821 -0.147) 2.580 3.011 ( -0.206 -3.278 0.565) 3.333 5.306 ( 1.586 -0.671 -0.585) 1.818 5.687 ( -2.528 15.602 0.233) 15.807 7.305 ( 6.923 -17.447 -2.741) 18.969 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -12.823 -4.554 -1.304) 13.670 1.812 ( -13.627 7.479 -0.290) 15.547 2.137 ( -2.474 -0.909 -0.513) 2.685 2.184 ( -4.759 5.667 0.412) 7.411 2.614 ( 3.534 -6.028 -0.110) 6.989 2.970 ( -1.246 -1.894 0.637) 2.355 5.317 ( 0.378 -0.715 -0.712) 1.077 5.880 ( 5.905 18.032 0.753) 18.990 7.214 ( 3.207 -18.227 -5.095) 19.196 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -12.544 -3.044 -0.471) 12.917 1.611 ( -16.428 4.198 0.077) 16.956 2.004 ( -8.292 -4.335 -0.524) 9.372 2.162 ( -5.910 5.689 -0.031) 8.204 2.598 ( 0.786 -5.055 0.157) 5.118 2.941 ( -0.507 -0.462 0.167) 0.706 5.310 ( -0.121 -0.652 -0.268) 0.715 6.251 ( 15.826 17.870 2.463) 23.997 7.056 ( -0.514 -17.769 -7.056) 19.126 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 6.097 11.948 -0.045) 13.414 1.914 ( 7.450 13.362 0.332) 15.302 2.075 ( 1.509 2.565 -0.611) 3.038 2.314 ( 3.934 6.083 -0.403) 7.256 2.509 ( -2.877 -4.457 0.259) 5.311 2.954 ( 0.687 0.615 0.117) 0.929 5.305 ( -0.503 -0.020 0.012) 0.504 6.132 ( -3.401 -7.881 1.076) 8.650 6.941 ( -3.347 0.033 -2.141) 3.973 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 7.036 10.368 0.488) 12.539 2.068 ( -1.537 6.776 -0.231) 6.953 2.161 ( 4.870 3.076 -0.370) 5.772 2.331 ( -8.489 6.143 -0.044) 10.479 2.510 ( 6.875 -2.025 0.281) 7.173 2.969 ( 1.180 -1.201 -0.142) 1.689 5.287 ( -0.752 -1.294 0.262) 1.519 6.003 ( -10.218 7.056 0.633) 12.433 6.928 ( 7.510 -10.992 0.671) 13.329 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 3.592 6.983 0.554) 7.872 2.093 ( 0.440 2.026 -0.587) 2.155 2.161 ( -2.943 -3.959 -0.249) 4.940 2.304 ( -5.797 12.552 -0.030) 13.826 2.602 ( 2.274 2.139 0.420) 3.150 2.968 ( 1.590 -3.473 -0.215) 3.826 5.263 ( 0.135 -1.625 0.244) 1.649 5.932 ( -10.137 14.008 0.748) 17.308 6.957 ( 11.302 -16.808 0.863) 20.273 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -7.011 0.335 -0.409) 7.031 2.085 ( -1.601 0.414 0.176) 1.662 2.163 ( 4.098 0.703 -0.397) 4.177 2.304 ( -7.915 11.335 -0.062) 13.825 2.605 ( -2.681 -0.819 0.078) 2.805 2.964 ( 1.873 -3.150 0.148) 3.668 5.267 ( 1.713 -0.966 -0.078) 1.968 5.930 ( -7.160 15.504 0.939) 17.104 6.971 ( 10.364 -18.060 -0.457) 20.827 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -12.324 -1.997 -0.555) 12.497 2.068 ( -4.626 4.661 -0.318) 6.575 2.158 ( -5.103 -2.407 -0.023) 5.642 2.328 ( -1.450 10.376 0.151) 10.478 2.516 ( -1.630 -7.147 -0.225) 7.334 2.964 ( 0.374 -1.161 0.331) 1.263 5.293 ( 1.689 -0.537 -0.270) 1.792 5.997 ( -1.173 12.437 1.181) 12.548 6.957 ( 6.855 -14.168 -1.933) 15.857 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 4.665 8.894 0.180) 10.045 2.088 ( -0.018 -0.848 -0.483) 0.976 2.171 ( -2.299 -3.732 -0.255) 4.391 2.468 ( 3.838 6.387 0.381) 7.462 2.556 ( 2.638 5.212 -0.093) 5.842 2.932 ( -1.201 -2.436 -0.059) 2.717 5.255 ( -1.065 -1.593 0.089) 1.919 6.145 ( 4.188 6.600 1.112) 7.895 6.723 ( -6.020 -8.907 0.310) 10.754 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -1.885 3.671 0.412) 4.147 2.089 ( -1.218 -2.252 -0.070) 2.562 2.098 ( 2.709 -0.662 -0.814) 2.906 2.529 ( -5.059 8.654 0.142) 10.025 2.632 ( 0.379 -0.400 0.202) 0.587 2.897 ( 1.540 -2.818 -0.210) 3.218 5.236 ( 0.528 -0.846 0.154) 1.010 6.227 ( -8.698 14.757 1.056) 17.162 6.616 ( 9.654 -16.186 0.802) 18.864 =================== 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 3/12348 10.0 157.939 157.939 5.412 0.000 0.000 -0.000 3/12348 20.0 79.776 79.776 2.673 0.000 0.000 -0.000 3/12348 30.0 53.827 53.827 1.661 0.000 0.000 -0.000 3/12348 40.0 39.511 39.511 1.189 0.000 0.000 -0.000 3/12348 50.0 30.039 30.039 0.921 0.000 0.000 -0.000 3/12348 60.0 23.568 23.568 0.753 0.000 0.000 -0.000 3/12348 70.0 19.092 19.092 0.639 0.000 0.000 -0.000 3/12348 80.0 15.920 15.920 0.557 0.000 0.000 -0.000 3/12348 90.0 13.604 13.604 0.496 0.000 0.000 -0.000 3/12348 100.0 11.860 11.860 0.447 0.000 0.000 -0.000 3/12348 110.0 10.509 10.509 0.408 0.000 0.000 -0.000 3/12348 120.0 9.434 9.434 0.376 0.000 0.000 -0.000 3/12348 130.0 8.562 8.562 0.348 0.000 0.000 -0.000 3/12348 140.0 7.840 7.840 0.324 0.000 0.000 -0.000 3/12348 150.0 7.233 7.233 0.304 0.000 0.000 -0.000 3/12348 160.0 6.715 6.715 0.286 0.000 0.000 -0.000 3/12348 170.0 6.268 6.268 0.270 0.000 0.000 -0.000 3/12348 180.0 5.879 5.879 0.255 0.000 0.000 -0.000 3/12348 190.0 5.536 5.536 0.243 0.000 0.000 -0.000 3/12348 200.0 5.232 5.232 0.231 0.000 0.000 -0.000 3/12348 210.0 4.961 4.961 0.220 0.000 0.000 -0.000 3/12348 220.0 4.717 4.717 0.211 0.000 0.000 -0.000 3/12348 230.0 4.497 4.497 0.202 0.000 0.000 -0.000 3/12348 240.0 4.296 4.296 0.194 0.000 0.000 -0.000 3/12348 250.0 4.113 4.113 0.186 0.000 0.000 -0.000 3/12348 260.0 3.946 3.946 0.179 0.000 0.000 -0.000 3/12348 270.0 3.792 3.792 0.173 0.000 0.000 -0.000 3/12348 280.0 3.649 3.649 0.167 0.000 0.000 -0.000 3/12348 290.0 3.517 3.517 0.161 0.000 0.000 -0.000 3/12348 300.0 3.395 3.395 0.156 0.000 0.000 -0.000 3/12348 310.0 3.281 3.281 0.151 0.000 0.000 -0.000 3/12348 320.0 3.174 3.174 0.146 0.000 0.000 -0.000 3/12348 330.0 3.074 3.074 0.142 0.000 0.000 -0.000 3/12348 340.0 2.981 2.981 0.138 0.000 0.000 -0.000 3/12348 350.0 2.893 2.893 0.134 0.000 0.000 -0.000 3/12348 360.0 2.810 2.810 0.130 0.000 0.000 -0.000 3/12348 370.0 2.732 2.732 0.127 0.000 0.000 -0.000 3/12348 380.0 2.658 2.658 0.124 0.000 0.000 -0.000 3/12348 390.0 2.588 2.588 0.121 0.000 0.000 -0.000 3/12348 400.0 2.522 2.522 0.118 0.000 0.000 -0.000 3/12348 410.0 2.459 2.459 0.115 0.000 0.000 -0.000 3/12348 420.0 2.399 2.399 0.112 0.000 0.000 -0.000 3/12348 430.0 2.342 2.342 0.110 0.000 0.000 -0.000 3/12348 440.0 2.287 2.287 0.107 0.000 0.000 -0.000 3/12348 450.0 2.236 2.236 0.105 0.000 0.000 -0.000 3/12348 460.0 2.186 2.186 0.102 0.000 0.000 -0.000 3/12348 470.0 2.139 2.139 0.100 0.000 0.000 -0.000 3/12348 480.0 2.093 2.093 0.098 0.000 0.000 -0.000 3/12348 490.0 2.050 2.050 0.096 0.000 0.000 -0.000 3/12348 500.0 2.008 2.008 0.094 0.000 0.000 -0.000 3/12348 510.0 1.968 1.968 0.093 0.000 0.000 -0.000 3/12348 520.0 1.930 1.930 0.091 0.000 0.000 -0.000 3/12348 530.0 1.893 1.893 0.089 0.000 0.000 -0.000 3/12348 540.0 1.857 1.857 0.087 0.000 0.000 -0.000 3/12348 550.0 1.823 1.823 0.086 0.000 0.000 -0.000 3/12348 560.0 1.790 1.790 0.084 0.000 0.000 -0.000 3/12348 570.0 1.758 1.758 0.083 0.000 0.000 -0.000 3/12348 580.0 1.728 1.728 0.081 0.000 0.000 -0.000 3/12348 590.0 1.698 1.698 0.080 0.000 0.000 -0.000 3/12348 600.0 1.670 1.670 0.079 0.000 0.000 -0.000 3/12348 610.0 1.642 1.642 0.077 0.000 0.000 -0.000 3/12348 620.0 1.615 1.615 0.076 0.000 0.000 -0.000 3/12348 630.0 1.589 1.589 0.075 0.000 0.000 -0.000 3/12348 640.0 1.564 1.564 0.074 0.000 0.000 -0.000 3/12348 650.0 1.540 1.540 0.073 0.000 0.000 -0.000 3/12348 660.0 1.516 1.516 0.072 0.000 0.000 -0.000 3/12348 670.0 1.494 1.494 0.071 0.000 0.000 -0.000 3/12348 680.0 1.471 1.471 0.070 0.000 0.000 -0.000 3/12348 690.0 1.450 1.450 0.069 0.000 0.000 -0.000 3/12348 700.0 1.429 1.429 0.068 0.000 0.000 -0.000 3/12348 710.0 1.409 1.409 0.067 0.000 0.000 -0.000 3/12348 720.0 1.389 1.389 0.066 0.000 0.000 -0.000 3/12348 730.0 1.370 1.370 0.065 0.000 0.000 -0.000 3/12348 740.0 1.351 1.351 0.064 0.000 0.000 -0.000 3/12348 750.0 1.333 1.333 0.063 0.000 0.000 -0.000 3/12348 760.0 1.315 1.315 0.062 0.000 0.000 -0.000 3/12348 770.0 1.298 1.298 0.061 0.000 0.000 -0.000 3/12348 780.0 1.282 1.282 0.061 0.000 0.000 -0.000 3/12348 790.0 1.265 1.265 0.060 0.000 0.000 -0.000 3/12348 800.0 1.249 1.249 0.059 0.000 0.000 -0.000 3/12348 810.0 1.234 1.234 0.058 0.000 0.000 -0.000 3/12348 820.0 1.219 1.219 0.058 0.000 0.000 -0.000 3/12348 830.0 1.204 1.204 0.057 0.000 0.000 -0.000 3/12348 840.0 1.189 1.189 0.056 0.000 0.000 -0.000 3/12348 850.0 1.175 1.175 0.056 0.000 0.000 -0.000 3/12348 860.0 1.162 1.162 0.055 0.000 0.000 -0.000 3/12348 870.0 1.148 1.148 0.054 0.000 0.000 -0.000 3/12348 880.0 1.135 1.135 0.054 0.000 0.000 -0.000 3/12348 890.0 1.122 1.122 0.053 0.000 0.000 -0.000 3/12348 900.0 1.110 1.110 0.053 0.000 0.000 -0.000 3/12348 910.0 1.098 1.098 0.052 0.000 0.000 -0.000 3/12348 920.0 1.086 1.086 0.051 0.000 0.000 -0.000 3/12348 930.0 1.074 1.074 0.051 0.000 0.000 -0.000 3/12348 940.0 1.062 1.062 0.050 0.000 0.000 -0.000 3/12348 950.0 1.051 1.051 0.050 0.000 0.000 -0.000 3/12348 960.0 1.040 1.040 0.049 0.000 0.000 -0.000 3/12348 970.0 1.029 1.029 0.049 0.000 0.000 -0.000 3/12348 980.0 1.019 1.019 0.048 0.000 0.000 -0.000 3/12348 990.0 1.009 1.009 0.048 0.000 0.000 -0.000 3/12348 1000.0 0.998 0.998 0.047 0.000 0.000 -0.000 3/12348 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|