----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:37:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.221511633869097 0.000000000000000 0.000000000000000 b -2.110755816934549 3.655936317302190 0.000000000000000 c 0.000000000000000 0.000000000000000 6.869076690000000 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *2 I 0.33333333333333 0.66666666666667 0.24822378130700 126.904 3 I 0.66666666666667 0.33333333333333 0.75177621869300 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.221511633869097 0.000000000000000 0.000000000000000 b -2.110755816934549 3.655936317302190 0.000000000000000 c 0.000000000000000 0.000000000000000 6.869076690000000 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 *2 I 0.33333333333333 0.66666666666667 0.24822378130700 126.904 > 2 3 I 0.66666666666667 0.33333333333333 0.75177621869300 126.904 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.886046535476389 0.000000000000000 0.000000000000000 b -8.443023267738196 14.623745269208760 0.000000000000000 c 0.000000000000000 0.000000000000000 20.607230070000000 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 1 6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 7 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 1 8 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 9 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 10 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 1 11 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 12 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 1 13 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 1 14 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 15 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 17 Cd 0.00000000000000 0.00000000000000 0.33333333333333 112.411 > 1 18 Cd 0.25000000000000 0.00000000000000 0.33333333333333 112.411 > 1 19 Cd 0.50000000000000 0.00000000000000 0.33333333333333 112.411 > 1 20 Cd 0.75000000000000 0.00000000000000 0.33333333333333 112.411 > 1 21 Cd 0.00000000000000 0.25000000000000 0.33333333333333 112.411 > 1 22 Cd 0.25000000000000 0.25000000000000 0.33333333333333 112.411 > 1 23 Cd 0.50000000000000 0.25000000000000 0.33333333333333 112.411 > 1 24 Cd 0.75000000000000 0.25000000000000 0.33333333333333 112.411 > 1 25 Cd 0.00000000000000 0.50000000000000 0.33333333333333 112.411 > 1 26 Cd 0.25000000000000 0.50000000000000 0.33333333333333 112.411 > 1 27 Cd 0.50000000000000 0.50000000000000 0.33333333333333 112.411 > 1 28 Cd 0.75000000000000 0.50000000000000 0.33333333333333 112.411 > 1 29 Cd 0.00000000000000 0.75000000000000 0.33333333333333 112.411 > 1 30 Cd 0.25000000000000 0.75000000000000 0.33333333333333 112.411 > 1 31 Cd 0.50000000000000 0.75000000000000 0.33333333333333 112.411 > 1 32 Cd 0.75000000000000 0.75000000000000 0.33333333333333 112.411 > 1 33 Cd 0.00000000000000 0.00000000000000 0.66666666666667 112.411 > 1 34 Cd 0.25000000000000 0.00000000000000 0.66666666666667 112.411 > 1 35 Cd 0.50000000000000 0.00000000000000 0.66666666666667 112.411 > 1 36 Cd 0.75000000000000 0.00000000000000 0.66666666666667 112.411 > 1 37 Cd 0.00000000000000 0.25000000000000 0.66666666666667 112.411 > 1 38 Cd 0.25000000000000 0.25000000000000 0.66666666666667 112.411 > 1 39 Cd 0.50000000000000 0.25000000000000 0.66666666666667 112.411 > 1 40 Cd 0.75000000000000 0.25000000000000 0.66666666666667 112.411 > 1 41 Cd 0.00000000000000 0.50000000000000 0.66666666666667 112.411 > 1 42 Cd 0.25000000000000 0.50000000000000 0.66666666666667 112.411 > 1 43 Cd 0.50000000000000 0.50000000000000 0.66666666666667 112.411 > 1 44 Cd 0.75000000000000 0.50000000000000 0.66666666666667 112.411 > 1 45 Cd 0.00000000000000 0.75000000000000 0.66666666666667 112.411 > 1 46 Cd 0.25000000000000 0.75000000000000 0.66666666666667 112.411 > 1 47 Cd 0.50000000000000 0.75000000000000 0.66666666666667 112.411 > 1 48 Cd 0.75000000000000 0.75000000000000 0.66666666666667 112.411 > 1 *49 I 0.08333333333333 0.16666666666667 0.08274126043567 126.904 > 2 50 I 0.33333333333333 0.16666666666667 0.08274126043567 126.904 > 2 51 I 0.58333333333333 0.16666666666667 0.08274126043567 126.904 > 2 52 I 0.83333333333333 0.16666666666667 0.08274126043567 126.904 > 2 53 I 0.08333333333333 0.41666666666667 0.08274126043567 126.904 > 2 54 I 0.33333333333333 0.41666666666667 0.08274126043567 126.904 > 2 55 I 0.58333333333333 0.41666666666667 0.08274126043567 126.904 > 2 56 I 0.83333333333333 0.41666666666667 0.08274126043567 126.904 > 2 57 I 0.08333333333333 0.66666666666667 0.08274126043567 126.904 > 2 58 I 0.33333333333333 0.66666666666667 0.08274126043567 126.904 > 2 59 I 0.58333333333333 0.66666666666667 0.08274126043567 126.904 > 2 60 I 0.83333333333333 0.66666666666667 0.08274126043567 126.904 > 2 61 I 0.08333333333333 0.91666666666667 0.08274126043567 126.904 > 2 62 I 0.33333333333333 0.91666666666667 0.08274126043567 126.904 > 2 63 I 0.58333333333333 0.91666666666667 0.08274126043567 126.904 > 2 64 I 0.83333333333333 0.91666666666667 0.08274126043567 126.904 > 2 65 I 0.08333333333333 0.16666666666667 0.41607459376900 126.904 > 2 66 I 0.33333333333333 0.16666666666667 0.41607459376900 126.904 > 2 67 I 0.58333333333333 0.16666666666667 0.41607459376900 126.904 > 2 68 I 0.83333333333333 0.16666666666667 0.41607459376900 126.904 > 2 69 I 0.08333333333333 0.41666666666667 0.41607459376900 126.904 > 2 70 I 0.33333333333333 0.41666666666667 0.41607459376900 126.904 > 2 71 I 0.58333333333333 0.41666666666667 0.41607459376900 126.904 > 2 72 I 0.83333333333333 0.41666666666667 0.41607459376900 126.904 > 2 73 I 0.08333333333333 0.66666666666667 0.41607459376900 126.904 > 2 74 I 0.33333333333333 0.66666666666667 0.41607459376900 126.904 > 2 75 I 0.58333333333333 0.66666666666667 0.41607459376900 126.904 > 2 76 I 0.83333333333333 0.66666666666667 0.41607459376900 126.904 > 2 77 I 0.08333333333333 0.91666666666667 0.41607459376900 126.904 > 2 78 I 0.33333333333333 0.91666666666667 0.41607459376900 126.904 > 2 79 I 0.58333333333333 0.91666666666667 0.41607459376900 126.904 > 2 80 I 0.83333333333333 0.91666666666667 0.41607459376900 126.904 > 2 81 I 0.08333333333333 0.16666666666667 0.74940792710233 126.904 > 2 82 I 0.33333333333333 0.16666666666667 0.74940792710233 126.904 > 2 83 I 0.58333333333333 0.16666666666667 0.74940792710233 126.904 > 2 84 I 0.83333333333333 0.16666666666667 0.74940792710233 126.904 > 2 85 I 0.08333333333333 0.41666666666667 0.74940792710233 126.904 > 2 86 I 0.33333333333333 0.41666666666667 0.74940792710233 126.904 > 2 87 I 0.58333333333333 0.41666666666667 0.74940792710233 126.904 > 2 88 I 0.83333333333333 0.41666666666667 0.74940792710233 126.904 > 2 89 I 0.08333333333333 0.66666666666667 0.74940792710233 126.904 > 2 90 I 0.33333333333333 0.66666666666667 0.74940792710233 126.904 > 2 91 I 0.58333333333333 0.66666666666667 0.74940792710233 126.904 > 2 92 I 0.83333333333333 0.66666666666667 0.74940792710233 126.904 > 2 93 I 0.08333333333333 0.91666666666667 0.74940792710233 126.904 > 2 94 I 0.33333333333333 0.91666666666667 0.74940792710233 126.904 > 2 95 I 0.58333333333333 0.91666666666667 0.74940792710233 126.904 > 2 96 I 0.83333333333333 0.91666666666667 0.74940792710233 126.904 > 2 97 I 0.16666666666667 0.08333333333333 0.25059207289767 126.904 > 3 98 I 0.41666666666667 0.08333333333333 0.25059207289767 126.904 > 3 99 I 0.66666666666667 0.08333333333333 0.25059207289767 126.904 > 3 100 I 0.91666666666667 0.08333333333333 0.25059207289767 126.904 > 3 101 I 0.16666666666667 0.33333333333333 0.25059207289767 126.904 > 3 102 I 0.41666666666667 0.33333333333333 0.25059207289767 126.904 > 3 103 I 0.66666666666667 0.33333333333333 0.25059207289767 126.904 > 3 104 I 0.91666666666667 0.33333333333333 0.25059207289767 126.904 > 3 105 I 0.16666666666667 0.58333333333333 0.25059207289767 126.904 > 3 106 I 0.41666666666667 0.58333333333333 0.25059207289767 126.904 > 3 107 I 0.66666666666667 0.58333333333333 0.25059207289767 126.904 > 3 108 I 0.91666666666667 0.58333333333333 0.25059207289767 126.904 > 3 109 I 0.16666666666667 0.83333333333333 0.25059207289767 126.904 > 3 110 I 0.41666666666667 0.83333333333333 0.25059207289767 126.904 > 3 111 I 0.66666666666667 0.83333333333333 0.25059207289767 126.904 > 3 112 I 0.91666666666667 0.83333333333333 0.25059207289767 126.904 > 3 113 I 0.16666666666667 0.08333333333333 0.58392540623100 126.904 > 3 114 I 0.41666666666667 0.08333333333333 0.58392540623100 126.904 > 3 115 I 0.66666666666667 0.08333333333333 0.58392540623100 126.904 > 3 116 I 0.91666666666667 0.08333333333333 0.58392540623100 126.904 > 3 117 I 0.16666666666667 0.33333333333333 0.58392540623100 126.904 > 3 118 I 0.41666666666667 0.33333333333333 0.58392540623100 126.904 > 3 119 I 0.66666666666667 0.33333333333333 0.58392540623100 126.904 > 3 120 I 0.91666666666667 0.33333333333333 0.58392540623100 126.904 > 3 121 I 0.16666666666667 0.58333333333333 0.58392540623100 126.904 > 3 122 I 0.41666666666667 0.58333333333333 0.58392540623100 126.904 > 3 123 I 0.66666666666667 0.58333333333333 0.58392540623100 126.904 > 3 124 I 0.91666666666667 0.58333333333333 0.58392540623100 126.904 > 3 125 I 0.16666666666667 0.83333333333333 0.58392540623100 126.904 > 3 126 I 0.41666666666667 0.83333333333333 0.58392540623100 126.904 > 3 127 I 0.66666666666667 0.83333333333333 0.58392540623100 126.904 > 3 128 I 0.91666666666667 0.83333333333333 0.58392540623100 126.904 > 3 129 I 0.16666666666667 0.08333333333333 0.91725873956433 126.904 > 3 130 I 0.41666666666667 0.08333333333333 0.91725873956433 126.904 > 3 131 I 0.66666666666667 0.08333333333333 0.91725873956433 126.904 > 3 132 I 0.91666666666667 0.08333333333333 0.91725873956433 126.904 > 3 133 I 0.16666666666667 0.33333333333333 0.91725873956433 126.904 > 3 134 I 0.41666666666667 0.33333333333333 0.91725873956433 126.904 > 3 135 I 0.66666666666667 0.33333333333333 0.91725873956433 126.904 > 3 136 I 0.91666666666667 0.33333333333333 0.91725873956433 126.904 > 3 137 I 0.16666666666667 0.58333333333333 0.91725873956433 126.904 > 3 138 I 0.41666666666667 0.58333333333333 0.91725873956433 126.904 > 3 139 I 0.66666666666667 0.58333333333333 0.91725873956433 126.904 > 3 140 I 0.91666666666667 0.58333333333333 0.91725873956433 126.904 > 3 141 I 0.16666666666667 0.83333333333333 0.91725873956433 126.904 > 3 142 I 0.41666666666667 0.83333333333333 0.91725873956433 126.904 > 3 143 I 0.66666666666667 0.83333333333333 0.91725873956433 126.904 > 3 144 I 0.91666666666667 0.83333333333333 0.91725873956433 126.904 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0481354 0.0000000 0.0000000 -0.0000000 6.0481354 0.0000000 0.0000000 0.0000000 4.9550703 -------------------------- Born effective charges -------------------------- 1 Cd 3.0391961 -0.0000000 0.0000000 0.0000000 3.0391961 0.0000000 0.0000000 0.0000000 1.7048797 2 I -1.5195980 0.0000000 0.0000000 -0.0000000 -1.5195980 0.0000000 0.0000000 0.0000000 -0.8524398 3 I -1.5195980 0.0000000 0.0000000 -0.0000000 -1.5195980 0.0000000 0.0000000 0.0000000 -0.8524398 ---------------------------------------------------------------------------- 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: 165 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): 0.015 Solver_block: 80 / 80 - Time: 0.183 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.199 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 2574/2574 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 165 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 17:37:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:37:09]------------------------- 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 4.221511633869097 0.000000000000000 0.000000000000000 b -2.110755816934549 3.655936317302190 0.000000000000000 c 0.000000000000000 0.000000000000000 6.869076690000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 I 0.33333333333333 0.66666666666667 0.24822378130700 126.904 3 I 0.66666666666667 0.33333333333333 0.75177621869300 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.886046535476389 0.000000000000000 0.000000000000000 b -8.443023267738196 14.623745269208760 0.000000000000000 c 0.000000000000000 0.000000000000000 20.607230070000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 1 6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 7 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 1 8 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 9 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 10 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 1 11 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 12 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 1 13 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 1 14 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 15 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 17 Cd 0.00000000000000 0.00000000000000 0.33333333333333 112.411 > 1 18 Cd 0.25000000000000 0.00000000000000 0.33333333333333 112.411 > 1 19 Cd 0.50000000000000 0.00000000000000 0.33333333333333 112.411 > 1 20 Cd 0.75000000000000 0.00000000000000 0.33333333333333 112.411 > 1 21 Cd 0.00000000000000 0.25000000000000 0.33333333333333 112.411 > 1 22 Cd 0.25000000000000 0.25000000000000 0.33333333333333 112.411 > 1 23 Cd 0.50000000000000 0.25000000000000 0.33333333333333 112.411 > 1 24 Cd 0.75000000000000 0.25000000000000 0.33333333333333 112.411 > 1 25 Cd 0.00000000000000 0.50000000000000 0.33333333333333 112.411 > 1 26 Cd 0.25000000000000 0.50000000000000 0.33333333333333 112.411 > 1 27 Cd 0.50000000000000 0.50000000000000 0.33333333333333 112.411 > 1 28 Cd 0.75000000000000 0.50000000000000 0.33333333333333 112.411 > 1 29 Cd 0.00000000000000 0.75000000000000 0.33333333333333 112.411 > 1 30 Cd 0.25000000000000 0.75000000000000 0.33333333333333 112.411 > 1 31 Cd 0.50000000000000 0.75000000000000 0.33333333333333 112.411 > 1 32 Cd 0.75000000000000 0.75000000000000 0.33333333333333 112.411 > 1 33 Cd 0.00000000000000 0.00000000000000 0.66666666666667 112.411 > 1 34 Cd 0.25000000000000 0.00000000000000 0.66666666666667 112.411 > 1 35 Cd 0.50000000000000 0.00000000000000 0.66666666666667 112.411 > 1 36 Cd 0.75000000000000 0.00000000000000 0.66666666666667 112.411 > 1 37 Cd 0.00000000000000 0.25000000000000 0.66666666666667 112.411 > 1 38 Cd 0.25000000000000 0.25000000000000 0.66666666666667 112.411 > 1 39 Cd 0.50000000000000 0.25000000000000 0.66666666666667 112.411 > 1 40 Cd 0.75000000000000 0.25000000000000 0.66666666666667 112.411 > 1 41 Cd 0.00000000000000 0.50000000000000 0.66666666666667 112.411 > 1 42 Cd 0.25000000000000 0.50000000000000 0.66666666666667 112.411 > 1 43 Cd 0.50000000000000 0.50000000000000 0.66666666666667 112.411 > 1 44 Cd 0.75000000000000 0.50000000000000 0.66666666666667 112.411 > 1 45 Cd 0.00000000000000 0.75000000000000 0.66666666666667 112.411 > 1 46 Cd 0.25000000000000 0.75000000000000 0.66666666666667 112.411 > 1 47 Cd 0.50000000000000 0.75000000000000 0.66666666666667 112.411 > 1 48 Cd 0.75000000000000 0.75000000000000 0.66666666666667 112.411 > 1 49 I 0.08333333333333 0.16666666666667 0.08274126043567 126.904 > 49 50 I 0.33333333333333 0.16666666666667 0.08274126043567 126.904 > 49 51 I 0.58333333333333 0.16666666666667 0.08274126043567 126.904 > 49 52 I 0.83333333333333 0.16666666666667 0.08274126043567 126.904 > 49 53 I 0.08333333333333 0.41666666666667 0.08274126043567 126.904 > 49 54 I 0.33333333333333 0.41666666666667 0.08274126043567 126.904 > 49 55 I 0.58333333333333 0.41666666666667 0.08274126043567 126.904 > 49 56 I 0.83333333333333 0.41666666666667 0.08274126043567 126.904 > 49 57 I 0.08333333333333 0.66666666666667 0.08274126043567 126.904 > 49 58 I 0.33333333333333 0.66666666666667 0.08274126043567 126.904 > 49 59 I 0.58333333333333 0.66666666666667 0.08274126043567 126.904 > 49 60 I 0.83333333333333 0.66666666666667 0.08274126043567 126.904 > 49 61 I 0.08333333333333 0.91666666666667 0.08274126043567 126.904 > 49 62 I 0.33333333333333 0.91666666666667 0.08274126043567 126.904 > 49 63 I 0.58333333333333 0.91666666666667 0.08274126043567 126.904 > 49 64 I 0.83333333333333 0.91666666666667 0.08274126043567 126.904 > 49 65 I 0.08333333333333 0.16666666666667 0.41607459376900 126.904 > 49 66 I 0.33333333333333 0.16666666666667 0.41607459376900 126.904 > 49 67 I 0.58333333333333 0.16666666666667 0.41607459376900 126.904 > 49 68 I 0.83333333333333 0.16666666666667 0.41607459376900 126.904 > 49 69 I 0.08333333333333 0.41666666666667 0.41607459376900 126.904 > 49 70 I 0.33333333333333 0.41666666666667 0.41607459376900 126.904 > 49 71 I 0.58333333333333 0.41666666666667 0.41607459376900 126.904 > 49 72 I 0.83333333333333 0.41666666666667 0.41607459376900 126.904 > 49 73 I 0.08333333333333 0.66666666666667 0.41607459376900 126.904 > 49 74 I 0.33333333333333 0.66666666666667 0.41607459376900 126.904 > 49 75 I 0.58333333333333 0.66666666666667 0.41607459376900 126.904 > 49 76 I 0.83333333333333 0.66666666666667 0.41607459376900 126.904 > 49 77 I 0.08333333333333 0.91666666666667 0.41607459376900 126.904 > 49 78 I 0.33333333333333 0.91666666666667 0.41607459376900 126.904 > 49 79 I 0.58333333333333 0.91666666666667 0.41607459376900 126.904 > 49 80 I 0.83333333333333 0.91666666666667 0.41607459376900 126.904 > 49 81 I 0.08333333333333 0.16666666666667 0.74940792710233 126.904 > 49 82 I 0.33333333333333 0.16666666666667 0.74940792710233 126.904 > 49 83 I 0.58333333333333 0.16666666666667 0.74940792710233 126.904 > 49 84 I 0.83333333333333 0.16666666666667 0.74940792710233 126.904 > 49 85 I 0.08333333333333 0.41666666666667 0.74940792710233 126.904 > 49 86 I 0.33333333333333 0.41666666666667 0.74940792710233 126.904 > 49 87 I 0.58333333333333 0.41666666666667 0.74940792710233 126.904 > 49 88 I 0.83333333333333 0.41666666666667 0.74940792710233 126.904 > 49 89 I 0.08333333333333 0.66666666666667 0.74940792710233 126.904 > 49 90 I 0.33333333333333 0.66666666666667 0.74940792710233 126.904 > 49 91 I 0.58333333333333 0.66666666666667 0.74940792710233 126.904 > 49 92 I 0.83333333333333 0.66666666666667 0.74940792710233 126.904 > 49 93 I 0.08333333333333 0.91666666666667 0.74940792710233 126.904 > 49 94 I 0.33333333333333 0.91666666666667 0.74940792710233 126.904 > 49 95 I 0.58333333333333 0.91666666666667 0.74940792710233 126.904 > 49 96 I 0.83333333333333 0.91666666666667 0.74940792710233 126.904 > 49 97 I 0.16666666666667 0.08333333333333 0.25059207289767 126.904 > 97 98 I 0.41666666666667 0.08333333333333 0.25059207289767 126.904 > 97 99 I 0.66666666666667 0.08333333333333 0.25059207289767 126.904 > 97 100 I 0.91666666666667 0.08333333333333 0.25059207289767 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.25059207289767 126.904 > 97 102 I 0.41666666666667 0.33333333333333 0.25059207289767 126.904 > 97 103 I 0.66666666666667 0.33333333333333 0.25059207289767 126.904 > 97 104 I 0.91666666666667 0.33333333333333 0.25059207289767 126.904 > 97 105 I 0.16666666666667 0.58333333333333 0.25059207289767 126.904 > 97 106 I 0.41666666666667 0.58333333333333 0.25059207289767 126.904 > 97 107 I 0.66666666666667 0.58333333333333 0.25059207289767 126.904 > 97 108 I 0.91666666666667 0.58333333333333 0.25059207289767 126.904 > 97 109 I 0.16666666666667 0.83333333333333 0.25059207289767 126.904 > 97 110 I 0.41666666666667 0.83333333333333 0.25059207289767 126.904 > 97 111 I 0.66666666666667 0.83333333333333 0.25059207289767 126.904 > 97 112 I 0.91666666666667 0.83333333333333 0.25059207289767 126.904 > 97 113 I 0.16666666666667 0.08333333333333 0.58392540623100 126.904 > 97 114 I 0.41666666666667 0.08333333333333 0.58392540623100 126.904 > 97 115 I 0.66666666666667 0.08333333333333 0.58392540623100 126.904 > 97 116 I 0.91666666666667 0.08333333333333 0.58392540623100 126.904 > 97 117 I 0.16666666666667 0.33333333333333 0.58392540623100 126.904 > 97 118 I 0.41666666666667 0.33333333333333 0.58392540623100 126.904 > 97 119 I 0.66666666666667 0.33333333333333 0.58392540623100 126.904 > 97 120 I 0.91666666666667 0.33333333333333 0.58392540623100 126.904 > 97 121 I 0.16666666666667 0.58333333333333 0.58392540623100 126.904 > 97 122 I 0.41666666666667 0.58333333333333 0.58392540623100 126.904 > 97 123 I 0.66666666666667 0.58333333333333 0.58392540623100 126.904 > 97 124 I 0.91666666666667 0.58333333333333 0.58392540623100 126.904 > 97 125 I 0.16666666666667 0.83333333333333 0.58392540623100 126.904 > 97 126 I 0.41666666666667 0.83333333333333 0.58392540623100 126.904 > 97 127 I 0.66666666666667 0.83333333333333 0.58392540623100 126.904 > 97 128 I 0.91666666666667 0.83333333333333 0.58392540623100 126.904 > 97 129 I 0.16666666666667 0.08333333333333 0.91725873956433 126.904 > 97 130 I 0.41666666666667 0.08333333333333 0.91725873956433 126.904 > 97 131 I 0.66666666666667 0.08333333333333 0.91725873956433 126.904 > 97 132 I 0.91666666666667 0.08333333333333 0.91725873956433 126.904 > 97 133 I 0.16666666666667 0.33333333333333 0.91725873956433 126.904 > 97 134 I 0.41666666666667 0.33333333333333 0.91725873956433 126.904 > 97 135 I 0.66666666666667 0.33333333333333 0.91725873956433 126.904 > 97 136 I 0.91666666666667 0.33333333333333 0.91725873956433 126.904 > 97 137 I 0.16666666666667 0.58333333333333 0.91725873956433 126.904 > 97 138 I 0.41666666666667 0.58333333333333 0.91725873956433 126.904 > 97 139 I 0.66666666666667 0.58333333333333 0.91725873956433 126.904 > 97 140 I 0.91666666666667 0.58333333333333 0.91725873956433 126.904 > 97 141 I 0.16666666666667 0.83333333333333 0.91725873956433 126.904 > 97 142 I 0.41666666666667 0.83333333333333 0.91725873956433 126.904 > 97 143 I 0.66666666666667 0.83333333333333 0.91725873956433 126.904 > 97 144 I 0.91666666666667 0.83333333333333 0.91725873956433 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0481354 0.0000000 0.0000000 -0.0000000 6.0481354 0.0000000 0.0000000 0.0000000 4.9550703 -------------------------- Born effective charges -------------------------- 1 Cd 3.0391961 -0.0000000 0.0000000 0.0000000 3.0391961 0.0000000 0.0000000 0.0000000 1.7048797 2 I -1.5195980 0.0000000 0.0000000 -0.0000000 -1.5195980 0.0000000 0.0000000 0.0000000 -0.8524398 3 I -1.5195980 0.0000000 0.0000000 -0.0000000 -1.5195980 0.0000000 0.0000000 0.0000000 -0.8524398 ---------------------------------------------------------------------------- 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 17:37:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:37:14]------------------------- 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 4.221511633869097 0.000000000000000 0.000000000000000 b -2.110755816934549 3.655936317302190 0.000000000000000 c 0.000000000000000 0.000000000000000 6.869076690000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 I 0.33333333333333 0.66666666666667 0.24822378130700 126.904 3 I 0.66666666666667 0.33333333333333 0.75177621869300 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.886046535476389 0.000000000000000 0.000000000000000 b -8.443023267738196 14.623745269208760 0.000000000000000 c 0.000000000000000 0.000000000000000 20.607230070000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 1 6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 7 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 1 8 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 9 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 10 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 1 11 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 12 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 1 13 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 1 14 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 15 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 17 Cd 0.00000000000000 0.00000000000000 0.33333333333333 112.411 > 1 18 Cd 0.25000000000000 0.00000000000000 0.33333333333333 112.411 > 1 19 Cd 0.50000000000000 0.00000000000000 0.33333333333333 112.411 > 1 20 Cd 0.75000000000000 0.00000000000000 0.33333333333333 112.411 > 1 21 Cd 0.00000000000000 0.25000000000000 0.33333333333333 112.411 > 1 22 Cd 0.25000000000000 0.25000000000000 0.33333333333333 112.411 > 1 23 Cd 0.50000000000000 0.25000000000000 0.33333333333333 112.411 > 1 24 Cd 0.75000000000000 0.25000000000000 0.33333333333333 112.411 > 1 25 Cd 0.00000000000000 0.50000000000000 0.33333333333333 112.411 > 1 26 Cd 0.25000000000000 0.50000000000000 0.33333333333333 112.411 > 1 27 Cd 0.50000000000000 0.50000000000000 0.33333333333333 112.411 > 1 28 Cd 0.75000000000000 0.50000000000000 0.33333333333333 112.411 > 1 29 Cd 0.00000000000000 0.75000000000000 0.33333333333333 112.411 > 1 30 Cd 0.25000000000000 0.75000000000000 0.33333333333333 112.411 > 1 31 Cd 0.50000000000000 0.75000000000000 0.33333333333333 112.411 > 1 32 Cd 0.75000000000000 0.75000000000000 0.33333333333333 112.411 > 1 33 Cd 0.00000000000000 0.00000000000000 0.66666666666667 112.411 > 1 34 Cd 0.25000000000000 0.00000000000000 0.66666666666667 112.411 > 1 35 Cd 0.50000000000000 0.00000000000000 0.66666666666667 112.411 > 1 36 Cd 0.75000000000000 0.00000000000000 0.66666666666667 112.411 > 1 37 Cd 0.00000000000000 0.25000000000000 0.66666666666667 112.411 > 1 38 Cd 0.25000000000000 0.25000000000000 0.66666666666667 112.411 > 1 39 Cd 0.50000000000000 0.25000000000000 0.66666666666667 112.411 > 1 40 Cd 0.75000000000000 0.25000000000000 0.66666666666667 112.411 > 1 41 Cd 0.00000000000000 0.50000000000000 0.66666666666667 112.411 > 1 42 Cd 0.25000000000000 0.50000000000000 0.66666666666667 112.411 > 1 43 Cd 0.50000000000000 0.50000000000000 0.66666666666667 112.411 > 1 44 Cd 0.75000000000000 0.50000000000000 0.66666666666667 112.411 > 1 45 Cd 0.00000000000000 0.75000000000000 0.66666666666667 112.411 > 1 46 Cd 0.25000000000000 0.75000000000000 0.66666666666667 112.411 > 1 47 Cd 0.50000000000000 0.75000000000000 0.66666666666667 112.411 > 1 48 Cd 0.75000000000000 0.75000000000000 0.66666666666667 112.411 > 1 49 I 0.08333333333333 0.16666666666667 0.08274126043567 126.904 > 49 50 I 0.33333333333333 0.16666666666667 0.08274126043567 126.904 > 49 51 I 0.58333333333333 0.16666666666667 0.08274126043567 126.904 > 49 52 I 0.83333333333333 0.16666666666667 0.08274126043567 126.904 > 49 53 I 0.08333333333333 0.41666666666667 0.08274126043567 126.904 > 49 54 I 0.33333333333333 0.41666666666667 0.08274126043567 126.904 > 49 55 I 0.58333333333333 0.41666666666667 0.08274126043567 126.904 > 49 56 I 0.83333333333333 0.41666666666667 0.08274126043567 126.904 > 49 57 I 0.08333333333333 0.66666666666667 0.08274126043567 126.904 > 49 58 I 0.33333333333333 0.66666666666667 0.08274126043567 126.904 > 49 59 I 0.58333333333333 0.66666666666667 0.08274126043567 126.904 > 49 60 I 0.83333333333333 0.66666666666667 0.08274126043567 126.904 > 49 61 I 0.08333333333333 0.91666666666667 0.08274126043567 126.904 > 49 62 I 0.33333333333333 0.91666666666667 0.08274126043567 126.904 > 49 63 I 0.58333333333333 0.91666666666667 0.08274126043567 126.904 > 49 64 I 0.83333333333333 0.91666666666667 0.08274126043567 126.904 > 49 65 I 0.08333333333333 0.16666666666667 0.41607459376900 126.904 > 49 66 I 0.33333333333333 0.16666666666667 0.41607459376900 126.904 > 49 67 I 0.58333333333333 0.16666666666667 0.41607459376900 126.904 > 49 68 I 0.83333333333333 0.16666666666667 0.41607459376900 126.904 > 49 69 I 0.08333333333333 0.41666666666667 0.41607459376900 126.904 > 49 70 I 0.33333333333333 0.41666666666667 0.41607459376900 126.904 > 49 71 I 0.58333333333333 0.41666666666667 0.41607459376900 126.904 > 49 72 I 0.83333333333333 0.41666666666667 0.41607459376900 126.904 > 49 73 I 0.08333333333333 0.66666666666667 0.41607459376900 126.904 > 49 74 I 0.33333333333333 0.66666666666667 0.41607459376900 126.904 > 49 75 I 0.58333333333333 0.66666666666667 0.41607459376900 126.904 > 49 76 I 0.83333333333333 0.66666666666667 0.41607459376900 126.904 > 49 77 I 0.08333333333333 0.91666666666667 0.41607459376900 126.904 > 49 78 I 0.33333333333333 0.91666666666667 0.41607459376900 126.904 > 49 79 I 0.58333333333333 0.91666666666667 0.41607459376900 126.904 > 49 80 I 0.83333333333333 0.91666666666667 0.41607459376900 126.904 > 49 81 I 0.08333333333333 0.16666666666667 0.74940792710233 126.904 > 49 82 I 0.33333333333333 0.16666666666667 0.74940792710233 126.904 > 49 83 I 0.58333333333333 0.16666666666667 0.74940792710233 126.904 > 49 84 I 0.83333333333333 0.16666666666667 0.74940792710233 126.904 > 49 85 I 0.08333333333333 0.41666666666667 0.74940792710233 126.904 > 49 86 I 0.33333333333333 0.41666666666667 0.74940792710233 126.904 > 49 87 I 0.58333333333333 0.41666666666667 0.74940792710233 126.904 > 49 88 I 0.83333333333333 0.41666666666667 0.74940792710233 126.904 > 49 89 I 0.08333333333333 0.66666666666667 0.74940792710233 126.904 > 49 90 I 0.33333333333333 0.66666666666667 0.74940792710233 126.904 > 49 91 I 0.58333333333333 0.66666666666667 0.74940792710233 126.904 > 49 92 I 0.83333333333333 0.66666666666667 0.74940792710233 126.904 > 49 93 I 0.08333333333333 0.91666666666667 0.74940792710233 126.904 > 49 94 I 0.33333333333333 0.91666666666667 0.74940792710233 126.904 > 49 95 I 0.58333333333333 0.91666666666667 0.74940792710233 126.904 > 49 96 I 0.83333333333333 0.91666666666667 0.74940792710233 126.904 > 49 97 I 0.16666666666667 0.08333333333333 0.25059207289767 126.904 > 97 98 I 0.41666666666667 0.08333333333333 0.25059207289767 126.904 > 97 99 I 0.66666666666667 0.08333333333333 0.25059207289767 126.904 > 97 100 I 0.91666666666667 0.08333333333333 0.25059207289767 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.25059207289767 126.904 > 97 102 I 0.41666666666667 0.33333333333333 0.25059207289767 126.904 > 97 103 I 0.66666666666667 0.33333333333333 0.25059207289767 126.904 > 97 104 I 0.91666666666667 0.33333333333333 0.25059207289767 126.904 > 97 105 I 0.16666666666667 0.58333333333333 0.25059207289767 126.904 > 97 106 I 0.41666666666667 0.58333333333333 0.25059207289767 126.904 > 97 107 I 0.66666666666667 0.58333333333333 0.25059207289767 126.904 > 97 108 I 0.91666666666667 0.58333333333333 0.25059207289767 126.904 > 97 109 I 0.16666666666667 0.83333333333333 0.25059207289767 126.904 > 97 110 I 0.41666666666667 0.83333333333333 0.25059207289767 126.904 > 97 111 I 0.66666666666667 0.83333333333333 0.25059207289767 126.904 > 97 112 I 0.91666666666667 0.83333333333333 0.25059207289767 126.904 > 97 113 I 0.16666666666667 0.08333333333333 0.58392540623100 126.904 > 97 114 I 0.41666666666667 0.08333333333333 0.58392540623100 126.904 > 97 115 I 0.66666666666667 0.08333333333333 0.58392540623100 126.904 > 97 116 I 0.91666666666667 0.08333333333333 0.58392540623100 126.904 > 97 117 I 0.16666666666667 0.33333333333333 0.58392540623100 126.904 > 97 118 I 0.41666666666667 0.33333333333333 0.58392540623100 126.904 > 97 119 I 0.66666666666667 0.33333333333333 0.58392540623100 126.904 > 97 120 I 0.91666666666667 0.33333333333333 0.58392540623100 126.904 > 97 121 I 0.16666666666667 0.58333333333333 0.58392540623100 126.904 > 97 122 I 0.41666666666667 0.58333333333333 0.58392540623100 126.904 > 97 123 I 0.66666666666667 0.58333333333333 0.58392540623100 126.904 > 97 124 I 0.91666666666667 0.58333333333333 0.58392540623100 126.904 > 97 125 I 0.16666666666667 0.83333333333333 0.58392540623100 126.904 > 97 126 I 0.41666666666667 0.83333333333333 0.58392540623100 126.904 > 97 127 I 0.66666666666667 0.83333333333333 0.58392540623100 126.904 > 97 128 I 0.91666666666667 0.83333333333333 0.58392540623100 126.904 > 97 129 I 0.16666666666667 0.08333333333333 0.91725873956433 126.904 > 97 130 I 0.41666666666667 0.08333333333333 0.91725873956433 126.904 > 97 131 I 0.66666666666667 0.08333333333333 0.91725873956433 126.904 > 97 132 I 0.91666666666667 0.08333333333333 0.91725873956433 126.904 > 97 133 I 0.16666666666667 0.33333333333333 0.91725873956433 126.904 > 97 134 I 0.41666666666667 0.33333333333333 0.91725873956433 126.904 > 97 135 I 0.66666666666667 0.33333333333333 0.91725873956433 126.904 > 97 136 I 0.91666666666667 0.33333333333333 0.91725873956433 126.904 > 97 137 I 0.16666666666667 0.58333333333333 0.91725873956433 126.904 > 97 138 I 0.41666666666667 0.58333333333333 0.91725873956433 126.904 > 97 139 I 0.66666666666667 0.58333333333333 0.91725873956433 126.904 > 97 140 I 0.91666666666667 0.58333333333333 0.91725873956433 126.904 > 97 141 I 0.16666666666667 0.83333333333333 0.91725873956433 126.904 > 97 142 I 0.41666666666667 0.83333333333333 0.91725873956433 126.904 > 97 143 I 0.66666666666667 0.83333333333333 0.91725873956433 126.904 > 97 144 I 0.91666666666667 0.83333333333333 0.91725873956433 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0481354 0.0000000 0.0000000 -0.0000000 6.0481354 0.0000000 0.0000000 0.0000000 4.9550703 -------------------------- Born effective charges -------------------------- 1 Cd 3.0391961 -0.0000000 0.0000000 0.0000000 3.0391961 0.0000000 0.0000000 0.0000000 1.7048797 2 I -1.5195980 0.0000000 0.0000000 -0.0000000 -1.5195980 0.0000000 0.0000000 0.0000000 -0.8524398 3 I -1.5195980 0.0000000 0.0000000 -0.0000000 -1.5195980 0.0000000 0.0000000 0.0000000 -0.8524398 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (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: 313, Lambda: 0.22 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: 2.72e-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 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 4.026 ( 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: 2.72e-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| 0.126 ( 7.134 4.119 0.800) 8.277 0.285 ( 12.344 7.127 0.738) 14.272 0.524 ( 22.638 13.070 -0.499) 26.145 1.669 ( 0.312 0.180 -1.255) 1.306 1.786 ( 9.970 5.756 -0.542) 11.525 2.592 ( 1.459 0.842 0.465) 1.747 3.197 ( -2.123 -1.226 -0.027) 2.452 3.856 ( -0.234 -0.135 -12.463) 12.466 3.959 ( -4.951 -2.858 12.719) 13.945 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.315 ( 9.225 5.326 1.059) 10.704 0.551 ( 11.112 6.416 0.699) 12.850 1.009 ( 20.123 11.618 -0.264) 23.238 1.670 ( -0.393 -0.227 -2.317) 2.361 2.066 ( 13.800 7.967 -0.826) 15.956 2.643 ( 3.033 1.751 0.951) 3.629 3.135 ( -3.149 -1.818 -0.204) 3.642 3.717 ( -10.940 -6.316 -9.536) 15.827 3.931 ( 1.564 0.903 10.545) 10.699 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.530 ( 9.661 5.578 1.565) 11.265 0.783 ( 9.397 5.425 0.802) 10.880 1.420 ( 16.075 9.281 0.199) 18.563 1.648 ( -1.588 -0.917 -2.833) 3.374 2.365 ( 11.779 6.800 -1.190) 13.653 2.725 ( 4.024 2.324 1.206) 4.801 3.065 ( -2.850 -1.645 -0.696) 3.363 3.445 ( -12.099 -6.985 -2.818) 14.252 3.971 ( 1.637 0.945 5.393) 5.714 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.746 ( 9.425 5.441 2.281) 11.119 0.973 ( 7.464 4.309 1.089) 8.687 1.604 ( -2.195 -1.267 -2.718) 3.717 1.725 ( 10.764 6.215 0.872) 12.460 2.547 ( 2.949 1.703 -2.320) 4.120 2.815 ( 3.812 2.201 1.084) 4.533 3.020 ( -0.657 -0.380 -1.354) 1.553 3.226 ( -6.061 -3.499 1.001) 7.070 3.999 ( 0.882 0.509 3.750) 3.886 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.949 ( 8.354 4.823 2.779) 10.039 1.119 ( 5.388 3.111 1.360) 6.368 1.555 ( -1.980 -1.143 -2.228) 3.193 1.905 ( 5.398 3.116 1.395) 6.387 2.486 ( -6.562 -3.789 -2.821) 8.086 2.890 ( 2.691 1.553 0.731) 3.192 3.047 ( 2.401 1.386 -1.411) 3.111 3.185 ( 1.476 0.852 2.186) 2.772 4.011 ( 0.152 0.088 2.693) 2.698 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.109 ( 5.419 3.129 2.182) 6.627 1.214 ( 2.987 1.725 1.133) 3.630 1.518 ( -1.226 -0.708 -1.418) 2.003 1.983 ( 1.900 1.097 1.172) 2.488 2.334 ( -5.767 -3.330 -1.928) 6.933 2.935 ( 1.310 0.756 0.345) 1.551 3.100 ( 2.008 1.159 -0.943) 2.503 3.237 ( 2.192 1.266 1.305) 2.848 4.010 ( -0.156 -0.090 1.487) 1.498 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.174 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 -0.000) 0.000 2.263 ( 0.000 0.000 -0.000) 0.000 2.949 ( 0.000 0.000 -0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 -0.000) 0.000 4.007 ( 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: 2.72e-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| 0.249 ( 4.816 8.342 0.000) 9.632 0.504 ( 7.507 13.002 0.000) 15.014 0.874 ( 11.637 20.156 0.000) 23.275 1.733 ( 2.022 3.503 0.000) 4.044 1.918 ( 5.309 9.196 0.000) 10.618 2.635 ( 2.096 3.631 0.000) 4.193 3.154 ( -1.732 -3.000 0.000) 3.464 3.824 ( -5.386 -9.329 0.000) 10.772 3.879 ( 0.607 1.051 0.000) 1.214 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.435 ( 7.804 7.074 0.664) 10.554 0.753 ( 6.469 12.955 0.427) 14.487 1.261 ( 14.036 13.265 0.001) 19.313 1.761 ( -5.296 8.331 -1.747) 10.025 2.139 ( 14.128 -0.268 -0.086) 14.131 2.733 ( 3.027 7.317 0.487) 7.933 3.089 ( -2.349 -2.694 -0.248) 3.583 3.590 ( -11.446 -7.283 -3.334) 13.970 3.915 ( 3.224 -1.688 4.341) 5.664 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.640 ( 8.789 5.834 1.331) 10.632 0.968 ( 4.131 12.654 0.733) 13.332 1.588 ( 12.049 7.488 0.545) 14.197 1.730 ( -7.418 8.509 -2.282) 11.517 2.347 ( 13.186 -6.261 -0.602) 14.609 2.867 ( 2.084 10.116 0.510) 10.341 3.031 ( -1.673 -1.654 -0.892) 2.516 3.331 ( -10.799 -4.820 -0.723) 11.848 3.948 ( 3.213 -2.931 3.527) 5.600 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.841 ( 8.840 4.470 2.008) 10.108 1.138 ( 1.809 11.684 1.036) 11.868 1.671 ( -7.085 7.144 -1.525) 10.177 1.822 ( 7.783 3.823 0.787) 8.707 2.430 ( 4.857 -8.952 -1.857) 10.353 2.953 ( -2.899 6.354 0.004) 6.984 3.034 ( 1.896 3.564 -1.258) 4.229 3.178 ( -2.415 -1.889 1.794) 3.552 3.965 ( 2.740 -3.814 2.811) 5.473 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.018 ( 7.554 2.617 2.150) 8.278 1.255 ( -0.463 9.830 1.010) 9.893 1.627 ( -6.295 7.565 -0.943) 9.886 1.944 ( 3.995 1.165 1.170) 4.322 2.356 ( -2.678 -7.339 -2.332) 8.152 2.960 ( -1.053 3.471 0.136) 3.630 3.097 ( 0.591 4.192 -1.029) 4.356 3.192 ( 3.344 -0.352 1.739) 3.785 3.968 ( 2.349 -4.286 1.936) 5.257 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.131 ( 3.876 -0.150 1.039) 4.016 1.311 ( -2.748 7.307 0.357) 7.814 1.609 ( -5.405 8.756 -0.224) 10.292 1.994 ( 1.223 0.472 0.625) 1.453 2.252 ( -1.528 -4.216 -1.168) 4.634 2.976 ( -0.880 2.599 0.096) 2.746 3.137 ( -0.240 2.787 -0.403) 2.827 3.236 ( 2.305 -1.458 0.598) 2.792 3.965 ( 2.349 -4.348 0.709) 4.993 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.590 ( 4.945 8.565 0.000) 9.890 1.013 ( 7.451 12.905 0.000) 14.901 1.508 ( 6.753 11.696 0.000) 13.506 1.931 ( 3.699 6.407 0.000) 7.398 2.110 ( -0.065 -0.113 0.000) 0.131 2.897 ( 4.983 8.630 0.000) 9.965 3.038 ( -1.347 -2.333 0.000) 2.694 3.424 ( -5.370 -9.300 0.000) 10.739 3.887 ( -0.600 -1.040 0.000) 1.201 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.762 ( 6.424 6.578 0.695) 9.221 1.238 ( 3.244 13.993 0.321) 14.368 1.707 ( 6.973 4.681 0.647) 8.424 1.931 ( -9.996 10.488 -0.995) 14.522 2.206 ( 11.639 -6.681 -0.428) 13.427 3.004 ( -0.852 -0.686 -0.290) 1.132 3.049 ( 3.477 6.884 -0.042) 7.713 3.253 ( -6.805 -2.792 0.065) 7.356 3.872 ( 1.881 -4.371 1.471) 4.980 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.929 ( 6.653 4.588 1.265) 8.180 1.390 ( -0.994 13.018 0.333) 13.061 1.798 ( -1.845 2.947 1.527) 3.797 1.908 ( -0.417 6.481 -0.575) 6.520 2.287 ( 3.604 -4.305 -1.976) 5.952 2.992 ( -0.391 0.362 -0.607) 0.808 3.129 ( 2.382 -1.898 1.533) 3.410 3.185 ( -3.022 7.297 -0.563) 7.918 3.863 ( 3.091 -6.302 1.619) 7.203 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.064 ( 4.910 2.248 1.154) 5.523 1.458 ( -3.831 9.798 0.013) 10.521 1.777 ( -3.771 4.954 1.082) 6.319 1.988 ( 1.771 5.283 0.623) 5.607 2.252 ( -2.875 -2.397 -2.300) 4.393 2.998 ( 0.369 0.695 -0.124) 0.796 3.153 ( 3.484 -2.456 1.436) 4.498 3.215 ( -2.349 5.848 -0.878) 6.363 3.854 ( 3.626 -6.977 1.041) 7.932 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.121 ( 0.458 -0.794 -0.000) 0.916 1.469 ( -4.662 8.076 -0.000) 9.325 1.771 ( -2.927 5.069 -0.000) 5.853 2.042 ( -3.440 5.958 0.000) 6.879 2.197 ( 0.395 -0.685 0.000) 0.790 3.007 ( -0.177 0.306 0.000) 0.354 3.177 ( 2.561 -4.435 0.000) 5.121 3.219 ( -3.166 5.484 -0.000) 6.332 3.851 ( 4.012 -6.948 -0.000) 8.023 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.893 ( 3.907 6.767 0.000) 7.813 1.482 ( 5.809 10.061 0.000) 11.618 1.774 ( 1.337 2.315 0.000) 2.673 2.023 ( -1.053 -1.823 0.000) 2.106 2.197 ( 3.811 6.601 0.000) 7.623 2.996 ( -0.011 -0.019 0.000) 0.022 3.094 ( -0.962 -1.666 0.000) 1.923 3.264 ( 1.932 3.347 0.000) 3.865 3.791 ( -2.127 -3.683 0.000) 4.253 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.019 ( 4.091 4.449 0.497) 6.065 1.600 ( -1.786 7.254 -0.426) 7.483 1.798 ( 0.974 -1.636 1.178) 2.239 2.032 ( 1.411 6.090 0.414) 6.265 2.301 ( -0.119 4.885 -1.588) 5.137 2.996 ( -0.162 0.045 -0.229) 0.285 3.065 ( 1.785 -3.930 0.903) 4.410 3.319 ( -1.321 5.852 -0.457) 6.017 3.735 ( 1.359 -6.357 0.627) 6.531 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.104 ( 1.910 1.661 0.336) 2.553 1.604 ( -3.421 4.924 -0.321) 6.004 1.789 ( 0.683 -2.096 0.602) 2.285 2.158 ( 2.469 10.090 1.459) 10.490 2.277 ( -7.551 4.450 -2.076) 9.007 2.998 ( 0.641 -0.575 0.091) 0.865 3.070 ( 3.641 -5.562 0.421) 6.661 3.336 ( -3.285 6.078 -0.330) 6.917 3.711 ( 3.584 -7.292 0.353) 8.133 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.094 ( 1.746 3.024 0.000) 3.492 1.667 ( 0.463 0.802 0.000) 0.926 1.759 ( -1.160 -2.009 0.000) 2.319 2.185 ( 5.207 9.018 0.000) 10.413 2.389 ( 1.313 2.275 0.000) 2.627 2.991 ( -0.337 -0.584 0.000) 0.674 2.992 ( -1.679 -2.908 0.000) 3.358 3.410 ( 1.996 3.458 0.000) 3.993 3.628 ( -2.502 -4.333 0.000) 5.004 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.126 ( -0.330 0.572 -0.000) 0.661 1.671 ( -1.492 2.583 -0.000) 2.983 1.735 ( 1.631 -2.825 0.000) 3.262 2.321 ( -2.922 5.061 0.000) 5.844 2.373 ( -2.231 3.864 -0.000) 4.462 2.963 ( 2.347 -4.065 -0.000) 4.694 2.984 ( 0.349 -0.605 0.000) 0.699 3.448 ( -3.030 5.248 -0.000) 6.060 3.580 ( 3.338 -5.782 0.000) 6.676 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.167 ( 0.000 0.000 7.654) 7.654 0.167 ( -0.000 -0.000 7.654) 7.654 0.312 ( 0.000 0.000 14.143) 14.143 1.640 ( 0.000 0.000 -2.216) 2.216 1.640 ( 0.000 0.000 -2.216) 2.216 2.589 ( 0.000 -0.000 1.128) 1.128 2.589 ( 0.000 0.000 1.128) 1.128 3.205 ( 0.000 0.000 -1.584) 1.584 4.402 ( 0.000 -0.000 0.305) 0.305 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.295 ( 3.083 1.780 10.322) 10.918 0.343 ( 10.747 6.205 4.225) 13.109 0.557 ( 20.331 11.738 3.547) 23.742 1.624 ( -0.463 -0.267 -2.830) 2.880 1.773 ( 9.836 5.679 -0.785) 11.384 2.612 ( 1.733 1.001 1.285) 2.378 3.116 ( 9.051 5.225 -14.185) 17.619 3.254 ( 13.546 7.821 -12.050) 19.745 4.248 ( -9.831 -5.676 4.976) 12.394 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.405 ( 6.753 3.899 6.530) 10.171 0.589 ( 10.644 6.145 2.668) 12.576 1.018 ( 19.623 11.329 1.048) 22.683 1.613 ( -0.626 -0.361 -2.854) 2.944 2.051 ( 13.684 7.900 -0.585) 15.812 2.667 ( 3.113 1.797 1.212) 3.794 3.102 ( -2.844 -1.642 -3.113) 4.525 3.487 ( 2.038 1.177 -10.602) 10.860 4.062 ( -5.441 -3.141 2.511) 6.766 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.584 ( 8.757 5.056 3.303) 10.637 0.814 ( 9.287 5.362 2.036) 10.915 1.423 ( 15.929 9.197 0.012) 18.393 1.593 ( -1.148 -0.663 -2.118) 2.499 2.345 ( 11.415 6.590 -0.604) 13.195 2.747 ( 3.784 2.184 0.816) 4.444 3.034 ( -2.845 -1.642 -2.109) 3.904 3.397 ( -7.568 -4.369 -1.703) 8.903 4.015 ( 0.294 0.170 -0.922) 0.982 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.790 ( 9.271 5.353 1.675) 10.836 1.004 ( 7.461 4.308 1.663) 8.775 1.564 ( -1.365 -0.788 -0.864) 1.797 1.727 ( 10.838 6.257 -0.658) 12.532 2.514 ( 2.293 1.324 -0.697) 2.738 2.830 ( 3.386 1.955 0.230) 3.917 2.990 ( -0.452 -0.261 -1.335) 1.433 3.248 ( -4.170 -2.408 0.908) 4.900 4.032 ( 0.721 0.416 -0.709) 1.094 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.991 ( 8.174 4.719 0.977) 9.489 1.147 ( 5.117 2.954 1.150) 6.020 1.536 ( -1.001 -0.578 0.532) 1.272 1.910 ( 5.556 3.208 -0.871) 6.475 2.449 ( -6.409 -3.700 -0.672) 7.431 2.894 ( 2.281 1.317 -0.299) 2.651 3.023 ( 2.777 1.603 -0.699) 3.281 3.224 ( 1.281 0.740 1.306) 1.973 4.038 ( -0.231 -0.133 -0.188) 0.326 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.137 ( 4.228 2.441 0.310) 4.892 1.229 ( 2.044 1.180 0.174) 2.366 1.524 ( 0.057 0.033 1.984) 1.985 1.990 ( 1.872 1.081 -0.487) 2.216 2.302 ( -5.299 -3.060 -0.901) 6.185 2.931 ( 0.991 0.572 -0.661) 1.322 3.089 ( 2.676 1.545 -0.089) 3.091 3.262 ( 1.338 0.773 0.880) 1.778 4.023 ( -1.033 -0.597 -0.260) 1.221 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.162 ( -2.116 -1.222 -1.105) 2.681 1.239 ( -1.031 -0.595 -0.798) 1.433 1.539 ( 1.205 0.696 3.131) 3.426 1.999 ( -1.126 -0.650 -0.325) 1.341 2.256 ( 1.812 1.046 -0.612) 2.180 2.939 ( -0.277 -0.160 -0.915) 0.969 3.131 ( 0.815 0.470 0.506) 1.068 3.266 ( -1.062 -0.613 0.196) 1.242 3.996 ( -1.248 -0.721 -0.967) 1.736 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.057 ( -6.575 -3.796 -2.510) 7.996 1.190 ( -3.202 -1.849 -1.017) 3.835 1.573 ( 1.764 1.018 3.534) 4.079 1.950 ( -2.992 -1.728 -1.681) 3.842 2.369 ( 7.424 4.286 1.205) 8.657 2.918 ( -1.597 -0.922 -1.146) 2.171 3.123 ( -1.455 -0.840 1.018) 1.964 3.215 ( -3.282 -1.895 -0.680) 3.850 3.969 ( -1.168 -0.675 -2.122) 2.514 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.889 ( -7.993 -4.615 -2.662) 9.605 1.097 ( -5.011 -2.893 -0.599) 5.818 1.617 ( 2.085 1.204 3.386) 4.154 1.860 ( -5.343 -3.085 -2.616) 6.701 2.551 ( 7.294 4.211 2.851) 8.891 2.867 ( -2.926 -1.689 -1.311) 3.624 3.073 ( -2.635 -1.521 0.783) 3.142 3.146 ( -1.647 -0.951 -1.223) 2.261 3.940 ( -1.530 -0.883 -3.617) 4.025 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.706 ( -8.062 -4.654 -1.276) 9.396 0.963 ( -6.937 -4.005 0.102) 8.011 1.664 ( 1.937 1.118 2.753) 3.547 1.693 ( -9.737 -5.622 -2.029) 11.425 2.596 ( -4.716 -2.723 2.037) 5.814 2.790 ( -3.814 -2.202 -1.220) 4.570 3.040 ( 0.008 0.004 0.480) 0.480 3.215 ( 9.069 5.236 0.091) 10.473 3.893 ( -2.781 -1.605 -5.761) 6.595 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.528 ( -7.631 -4.406 1.449) 8.930 0.784 ( -8.945 -5.165 0.826) 10.362 1.414 ( -14.900 -8.602 -0.398) 17.209 1.697 ( 0.834 0.482 1.604) 1.871 2.385 ( -12.520 -7.228 0.512) 14.466 2.703 ( -3.646 -2.105 -0.704) 4.268 3.062 ( 1.775 1.025 -0.981) 2.272 3.511 ( 15.413 8.898 3.469) 18.132 3.807 ( -5.005 -2.890 -9.397) 11.032 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.372 ( -5.855 -3.380 5.719) 8.855 0.562 ( -10.584 -6.111 1.650) 12.332 1.028 ( -19.047 -10.997 1.385) 22.038 1.698 ( -0.756 -0.436 0.130) 0.882 2.074 ( -14.290 -8.250 -0.315) 16.503 2.633 ( -2.419 -1.396 0.100) 2.795 3.112 ( 2.402 1.387 -2.456) 3.705 3.621 ( -10.239 -5.912 -14.618) 18.801 3.889 ( 15.377 8.878 4.913) 18.423 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.283 ( -2.039 -1.177 10.551) 10.811 0.318 ( -10.558 -6.096 3.459) 12.673 0.574 ( -20.387 -11.771 3.931) 23.867 1.670 ( -1.494 -0.862 -1.220) 2.112 1.777 ( -11.051 -6.380 -1.751) 12.880 2.596 ( -0.952 -0.550 0.769) 1.342 3.127 ( -8.200 -4.734 -12.696) 15.838 3.265 ( -16.972 -9.799 -14.382) 24.309 4.220 ( 13.156 7.596 5.813) 16.266 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.346 ( 3.840 4.252 7.650) 9.557 0.530 ( 8.199 11.749 2.350) 14.519 0.894 ( 10.557 19.542 1.698) 22.276 1.706 ( -1.332 5.630 -2.368) 6.251 1.923 ( 5.452 9.772 0.185) 11.192 2.644 ( 3.033 2.780 0.792) 4.190 3.122 ( -1.648 -2.136 -3.253) 4.226 3.507 ( 2.340 11.999 -15.655) 19.863 4.041 ( -1.928 -13.934 4.753) 14.848 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.489 ( 7.249 5.035 4.113) 9.737 0.779 ( 6.842 12.243 1.890) 14.152 1.265 ( 13.733 12.884 0.298) 18.833 1.714 ( -6.114 9.307 -2.435) 11.399 2.144 ( 12.952 1.211 0.481) 13.017 2.745 ( 3.444 6.364 0.571) 7.259 3.063 ( -2.518 -2.087 -2.162) 3.920 3.507 ( -8.007 -0.332 -4.127) 9.014 3.949 ( 3.499 -7.115 -0.750) 7.965 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.676 ( 8.969 4.703 1.987) 10.320 0.994 ( 4.421 12.147 1.548) 13.019 1.589 ( 12.401 7.333 -0.494) 14.415 1.689 ( -7.423 9.506 -1.449) 12.147 2.341 ( 11.719 -5.537 0.060) 12.961 2.874 ( 2.186 9.394 0.121) 9.646 3.006 ( -2.148 -1.157 -1.433) 2.829 3.327 ( -8.620 -3.176 0.200) 9.189 3.969 ( 4.252 -4.319 -1.438) 6.230 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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 ( 9.321 3.775 1.116) 10.118 1.162 ( 1.986 11.031 1.122) 11.264 1.653 ( -7.064 8.841 -0.040) 11.317 1.821 ( 8.540 3.391 -0.925) 9.235 2.403 ( 3.689 -8.995 -0.651) 9.744 2.951 ( -2.857 5.049 -0.201) 5.804 3.010 ( 1.959 4.756 -0.817) 5.208 3.213 ( -1.417 -1.602 1.301) 2.503 3.990 ( 3.120 -4.369 -0.504) 5.393 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.051 ( 7.486 1.990 0.828) 7.790 1.272 ( -0.694 8.920 0.456) 8.958 1.628 ( -5.928 8.760 1.014) 10.626 1.950 ( 4.356 1.243 -0.606) 4.570 2.317 ( -2.538 -7.719 -1.134) 8.204 2.957 ( -0.881 3.036 -0.418) 3.189 3.084 ( 0.775 5.076 -0.215) 5.140 3.224 ( 2.728 -0.946 1.124) 3.099 3.988 ( 1.955 -4.694 -0.066) 5.085 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.144 ( 2.332 -0.939 0.103) 2.516 1.313 ( -3.339 6.934 -0.173) 7.698 1.623 ( -4.680 8.373 1.499) 9.708 2.003 ( 0.680 0.785 0.229) 1.063 2.223 ( -0.086 -4.104 -1.412) 4.341 2.970 ( -1.054 2.454 -0.684) 2.757 3.136 ( 0.219 3.411 0.314) 3.433 3.250 ( 1.477 -2.018 0.579) 2.567 3.968 ( 1.269 -4.764 -0.348) 4.942 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.106 ( -3.762 -3.641 -1.311) 5.397 1.300 ( -5.937 6.389 -0.623) 8.744 1.632 ( -3.141 7.223 1.851) 8.091 1.981 ( -2.648 -0.897 -0.420) 2.828 2.264 ( 6.461 0.148 -0.113) 6.463 2.966 ( -2.037 2.197 -0.841) 3.112 3.151 ( -1.550 1.793 0.854) 2.520 3.228 ( -1.081 -3.015 -0.142) 3.207 3.943 ( 1.146 -4.561 -1.240) 4.863 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.970 ( -6.941 -4.431 -2.165) 8.515 1.236 ( -8.666 5.971 -0.661) 10.545 1.662 ( -1.590 6.965 2.113) 7.450 1.910 ( -4.071 -2.085 -1.677) 4.872 2.398 ( 8.723 -1.638 1.353) 8.978 2.952 ( -2.530 3.720 -0.597) 4.538 3.122 ( -3.465 1.438 1.219) 3.945 3.161 ( -2.578 -3.323 -1.089) 4.345 3.918 ( 0.992 -4.340 -2.526) 5.118 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.800 ( -8.011 -3.963 -1.673) 9.093 1.125 ( -10.822 4.986 -0.117) 11.916 1.704 ( -1.638 5.259 1.137) 5.624 1.797 ( -6.915 -1.196 -1.152) 7.112 2.467 ( 4.991 -10.552 1.307) 11.746 2.953 ( -5.285 6.283 0.056) 8.211 3.054 ( -3.404 -0.475 0.449) 3.466 3.151 ( 3.798 3.120 -0.490) 4.939 3.887 ( 0.095 -4.177 -4.208) 5.930 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.627 ( -8.311 -3.013 0.203) 8.843 0.967 ( -12.732 3.395 0.577) 13.190 1.568 ( -11.368 -6.107 -1.295) 12.969 1.772 ( -3.543 9.001 1.479) 9.786 2.361 ( -1.397 -15.695 0.606) 15.769 2.855 ( -9.956 3.547 -0.617) 10.587 3.039 ( 1.129 -0.206 -0.159) 1.158 3.360 ( 12.153 8.411 2.004) 14.914 3.835 ( -1.892 -3.393 -6.663) 7.713 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.466 ( -7.917 -1.443 3.350) 8.717 0.762 ( -14.163 1.601 1.279) 14.310 1.265 ( -17.444 -5.296 0.274) 18.232 1.777 ( -4.846 5.490 -0.288) 7.329 2.146 ( -6.874 -12.376 0.486) 14.165 2.727 ( -7.711 1.989 -0.068) 7.964 3.074 ( 2.747 0.100 -1.678) 3.220 3.623 ( 7.672 -2.214 -1.101) 8.061 3.795 ( 1.868 6.077 -5.144) 8.178 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.607 ( 5.443 6.869 1.571) 8.904 1.026 ( 7.977 12.319 1.161) 14.722 1.500 ( 6.866 10.807 -0.776) 12.827 1.911 ( 0.293 8.558 -1.802) 8.751 2.130 ( 1.174 -0.536 1.774) 2.193 2.893 ( 5.215 7.879 -0.339) 9.454 3.029 ( -1.662 -1.109 -0.831) 2.164 3.435 ( -7.236 -7.214 1.069) 10.273 3.840 ( 4.223 -3.192 -4.215) 6.767 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.777 ( 7.205 5.571 0.688) 9.133 1.252 ( 3.466 13.388 0.915) 13.860 1.701 ( 8.017 4.072 -1.178) 9.069 1.915 ( -9.868 12.304 -0.555) 15.782 2.201 ( 9.485 -7.350 0.142) 12.000 2.990 ( -0.638 -0.045 -0.793) 1.018 3.050 ( 2.836 6.891 -0.044) 7.452 3.269 ( -6.224 -2.371 1.266) 6.779 3.869 ( 4.201 -5.407 -1.760) 7.070 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.950 ( 7.362 3.929 0.606) 8.366 1.398 ( -0.972 12.155 0.410) 12.200 1.813 ( -1.149 2.975 -0.304) 3.204 1.902 ( -0.353 8.009 0.174) 8.018 2.247 ( 2.714 -5.386 -1.599) 6.240 2.981 ( -0.281 0.591 -0.340) 0.738 3.143 ( 2.773 1.554 -0.189) 3.185 3.195 ( -3.233 3.884 1.446) 5.256 3.877 ( 3.843 -6.739 -0.274) 7.763 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.084 ( 4.725 1.606 0.644) 5.032 1.460 ( -3.738 9.338 0.147) 10.059 1.788 ( -4.450 4.512 -0.134) 6.338 2.005 ( 2.407 6.438 0.886) 6.930 2.200 ( -2.270 -3.183 -2.292) 4.532 2.991 ( 0.392 0.697 -0.476) 0.931 3.179 ( 3.096 -3.510 0.426) 4.700 3.211 ( -2.391 6.906 0.854) 7.358 3.868 ( 3.215 -7.170 0.254) 7.862 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.121 ( -0.895 -1.259 -0.034) 1.545 1.473 ( -4.715 8.500 0.300) 9.725 1.760 ( -3.442 3.647 -0.896) 5.094 2.053 ( -5.058 4.502 0.977) 6.841 2.182 ( 3.602 1.343 -1.416) 4.097 2.998 ( -0.196 0.277 -0.686) 0.765 3.175 ( 0.966 -4.327 -0.070) 4.434 3.236 ( -2.055 5.465 1.278) 5.977 3.849 ( 2.834 -7.029 -0.099) 7.579 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.041 ( -5.544 -2.694 -1.002) 6.245 1.460 ( -7.427 9.078 0.193) 11.731 1.751 ( -1.496 3.341 -1.196) 3.851 1.982 ( -5.425 1.487 0.131) 5.626 2.281 ( 4.213 1.796 0.205) 4.585 2.993 ( -0.394 0.402 -0.511) 0.760 3.135 ( -0.239 -4.544 -0.267) 4.558 3.238 ( -4.054 5.312 1.253) 6.799 3.830 ( 2.768 -6.462 -1.098) 7.115 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.902 ( -7.586 -2.240 -1.206) 8.002 1.387 ( -11.249 8.267 0.179) 13.961 1.759 ( -1.136 0.258 -2.009) 2.322 1.923 ( -4.552 5.601 0.871) 7.269 2.315 ( 1.696 -6.484 0.398) 6.714 3.004 ( 0.379 0.922 0.469) 1.101 3.097 ( 0.365 -2.420 -1.194) 2.723 3.208 ( -5.173 6.322 1.538) 8.312 3.817 ( 2.383 -5.089 -2.443) 6.127 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.750 ( -8.400 -0.794 -0.309) 8.443 1.241 ( -13.681 4.940 0.605) 14.558 1.677 ( -6.694 -2.665 -1.991) 7.475 1.952 ( -3.979 12.000 0.738) 12.664 2.215 ( -0.193 -14.338 0.444) 14.346 2.999 ( -1.576 -0.174 -0.541) 1.675 3.052 ( -4.958 0.152 0.032) 4.960 3.270 ( 5.927 5.354 1.665) 8.159 3.813 ( 1.178 -1.660 -3.894) 4.394 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.892 ( 5.014 6.101 -0.167) 7.898 1.488 ( 5.598 10.051 0.598) 11.520 1.752 ( 3.294 1.345 -1.864) 4.017 2.039 ( -0.813 -2.822 1.261) 3.196 2.181 ( 0.916 8.374 -1.487) 8.554 2.997 ( -0.826 0.710 0.071) 1.091 3.092 ( 0.810 -2.312 -0.313) 2.470 3.281 ( 1.050 3.496 1.607) 3.988 3.775 ( 0.115 -3.938 -1.501) 4.216 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.028 ( 4.818 4.004 0.340) 6.274 1.596 ( -2.104 7.066 0.080) 7.373 1.806 ( 2.146 -2.031 -0.426) 2.985 2.038 ( 1.971 4.926 0.066) 5.306 2.259 ( -1.881 6.235 -2.092) 6.841 2.991 ( -0.371 0.319 -0.196) 0.527 3.082 ( 2.575 -4.630 0.543) 5.326 3.326 ( -1.900 6.391 1.073) 6.754 3.745 ( 2.319 -6.451 0.221) 6.859 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.113 ( 1.633 1.302 0.530) 2.155 1.603 ( -2.837 5.057 0.247) 5.804 1.791 ( -0.289 -2.426 -0.489) 2.492 2.166 ( 3.588 7.153 -1.267) 8.102 2.235 ( -7.520 7.126 -1.036) 10.412 2.990 ( 0.355 -0.683 -0.638) 1.000 3.082 ( 3.127 -5.858 0.578) 6.665 3.346 ( -2.945 6.651 1.261) 7.382 3.724 ( 3.144 -7.232 0.820) 7.929 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.101 ( -3.249 -0.643 0.049) 3.313 1.616 ( -2.088 5.710 0.821) 6.135 1.768 ( 0.086 -1.494 -1.321) 1.996 2.122 ( -8.496 2.735 -1.744) 9.094 2.300 ( 0.290 7.911 0.028) 7.916 2.987 ( 0.505 -1.120 -0.768) 1.448 3.069 ( 1.941 -5.380 0.325) 5.729 3.358 ( -3.285 6.077 1.605) 7.092 3.711 ( 3.430 -6.535 0.347) 7.389 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.009 ( -6.392 -0.374 -0.368) 6.413 1.614 ( -5.797 5.014 0.921) 7.720 1.763 ( -0.010 -0.195 -2.004) 2.013 2.024 ( -4.283 1.891 -0.325) 4.693 2.312 ( -4.013 0.143 -0.565) 4.055 2.998 ( 0.938 0.461 0.009) 1.046 3.053 ( 1.561 -2.639 -0.204) 3.073 3.342 ( -4.424 3.616 1.640) 5.944 3.721 ( 3.696 -3.382 -0.657) 5.052 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.099 ( 2.272 3.004 0.404) 3.788 1.669 ( -0.587 1.303 0.164) 1.439 1.756 ( 0.211 -2.563 -0.330) 2.593 2.165 ( 5.926 7.913 -1.676) 10.027 2.373 ( -0.596 3.230 -1.430) 3.582 2.981 ( -0.148 -2.178 -0.513) 2.243 3.006 ( -1.090 -1.612 0.809) 2.107 3.428 ( 1.458 3.902 1.571) 4.452 3.638 ( -1.566 -4.221 0.831) 4.578 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.133 ( -0.511 0.612 0.624) 1.012 1.673 ( -0.957 2.612 0.128) 2.784 1.733 ( 1.036 -2.857 -0.312) 3.056 2.290 ( -4.495 5.028 -2.507) 7.195 2.362 ( 0.022 3.319 -1.096) 3.495 2.958 ( 0.808 -2.436 -0.370) 2.593 2.993 ( 1.354 -1.886 0.800) 2.456 3.466 ( -2.775 5.411 1.602) 6.289 3.596 ( 2.913 -5.669 1.311) 6.507 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.309 ( 0.000 -0.000 5.762) 5.762 0.309 ( 0.000 0.000 5.762) 5.762 0.570 ( 0.000 0.000 10.154) 10.154 1.584 ( 0.000 -0.000 -2.810) 2.810 1.584 ( 0.000 0.000 -2.810) 2.810 2.616 ( 0.000 -0.000 1.289) 1.289 2.616 ( 0.000 0.000 1.289) 1.289 3.165 ( 0.000 0.000 -2.077) 2.077 4.410 ( 0.000 -0.000 0.372) 0.372 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.435 ( 8.604 4.967 4.033) 10.722 0.487 ( 4.787 2.764 7.864) 9.612 0.647 ( 13.295 7.676 4.248) 15.928 1.566 ( -0.279 -0.161 -2.321) 2.343 1.743 ( 11.123 6.422 -2.012) 13.000 2.638 ( 1.591 0.919 1.071) 2.127 2.862 ( 15.286 8.825 -6.710) 18.883 3.173 ( 1.962 1.133 -2.011) 3.029 4.298 ( -8.825 -5.095 0.993) 10.238 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.546 ( 3.214 1.856 6.285) 7.299 0.647 ( 9.647 5.570 2.532) 11.424 1.042 ( 18.070 10.433 0.895) 20.885 1.567 ( 0.196 0.113 -1.272) 1.292 2.038 ( 14.110 8.147 -0.697) 16.308 2.687 ( 2.688 1.552 0.586) 3.159 3.017 ( -0.006 -0.003 -4.263) 4.263 3.328 ( 8.155 4.708 -4.596) 10.479 4.075 ( -9.325 -5.384 -0.610) 10.785 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.651 ( 6.012 3.471 2.781) 7.479 0.856 ( 8.656 4.997 1.576) 10.118 1.417 ( 14.789 8.539 -0.665) 17.090 1.572 ( 0.174 0.100 0.244) 0.316 2.340 ( 11.737 6.776 0.069) 13.553 2.755 ( 3.166 1.828 -0.117) 3.657 2.990 ( -1.454 -0.839 -1.754) 2.428 3.377 ( -3.891 -2.247 -0.218) 4.499 3.952 ( -0.970 -0.560 -4.573) 4.708 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.809 ( 7.711 4.452 0.026) 8.903 1.031 ( 6.819 3.937 0.704) 7.906 1.574 ( 0.063 0.036 1.850) 1.852 1.699 ( 10.157 5.864 -1.870) 11.877 2.518 ( 2.801 1.617 1.073) 3.408 2.824 ( 2.835 1.637 -0.773) 3.364 2.973 ( 0.425 0.245 -0.191) 0.526 3.259 ( -4.038 -2.331 0.147) 4.665 3.977 ( 1.790 1.034 -4.254) 4.729 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.985 ( 7.485 4.322 -1.498) 8.772 1.158 ( 4.277 2.469 -0.224) 4.943 1.577 ( 0.266 0.154 3.162) 3.177 1.876 ( 5.700 3.291 -2.136) 6.920 2.458 ( -6.598 -3.809 1.499) 7.765 2.878 ( 1.953 1.128 -1.151) 2.532 3.021 ( 3.348 1.933 0.489) 3.897 3.233 ( 1.107 0.639 -0.461) 1.358 4.005 ( 0.556 0.321 -2.755) 2.829 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.120 ( 3.808 2.199 -1.834) 4.765 1.221 ( 1.312 0.758 -0.878) 1.751 1.589 ( 0.888 0.513 3.834) 3.968 1.969 ( 2.798 1.616 -1.313) 3.488 2.299 ( -6.117 -3.532 0.614) 7.090 2.910 ( 0.840 0.485 -1.250) 1.582 3.097 ( 2.975 1.718 0.766) 3.520 3.267 ( 1.147 0.662 -0.446) 1.397 4.001 ( -0.807 -0.466 -1.647) 1.892 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.134 ( -2.685 -1.550 -1.404) 3.404 1.221 ( -1.125 -0.649 -0.824) 1.538 1.615 ( 1.345 0.777 3.712) 4.023 1.993 ( -1.299 -0.750 -0.173) 1.510 2.242 ( 2.147 1.240 -0.652) 2.564 2.916 ( -0.376 -0.217 -1.223) 1.298 3.144 ( 0.993 0.573 0.650) 1.318 3.266 ( -1.311 -0.757 -0.226) 1.531 3.974 ( -1.550 -0.895 -1.025) 2.062 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.018 ( -6.840 -3.949 -0.943) 7.955 1.176 ( -2.800 -1.617 -0.271) 3.245 1.647 ( 1.444 0.834 3.118) 3.536 1.924 ( -4.204 -2.427 -0.698) 4.905 2.378 ( 8.766 5.061 -0.330) 10.128 2.893 ( -1.654 -0.955 -1.151) 2.229 3.137 ( -1.639 -0.946 0.260) 1.910 3.210 ( -3.440 -1.986 0.160) 3.975 3.934 ( -1.951 -1.126 -0.966) 2.451 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.854 ( -7.273 -4.199 -0.399) 8.408 1.096 ( -4.378 -2.527 0.423) 5.073 1.679 ( 1.336 0.772 2.170) 2.663 1.812 ( -5.810 -3.354 -1.616) 6.900 2.587 ( 8.034 4.639 0.338) 9.283 2.842 ( -2.787 -1.609 -0.921) 3.347 3.074 ( -3.152 -1.820 -0.472) 3.670 3.143 ( -1.537 -0.888 0.751) 1.927 3.881 ( -2.885 -1.666 -1.580) 3.687 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.702 ( -6.030 -3.481 0.986) 7.032 0.976 ( -6.260 -3.614 1.087) 7.310 1.650 ( -8.858 -5.114 -1.767) 10.379 1.704 ( 0.713 0.412 0.772) 1.129 2.618 ( -6.218 -3.590 -0.055) 7.180 2.771 ( -3.316 -1.915 -0.372) 3.847 3.038 ( -0.783 -0.452 -0.696) 1.140 3.228 ( 10.981 6.340 0.952) 12.715 3.795 ( -5.017 -2.896 -2.888) 6.473 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.585 ( -4.343 -2.508 3.626) 6.189 0.812 ( -8.224 -4.748 1.763) 9.659 1.401 ( -13.326 -7.694 -0.839) 15.411 1.706 ( -0.637 -0.368 -0.873) 1.142 2.382 ( -13.318 -7.689 -0.717) 15.394 2.700 ( -2.884 -1.665 0.419) 3.356 3.030 ( 0.241 0.139 -1.886) 1.906 3.558 ( 13.516 7.803 -2.313) 15.777 3.653 ( -4.999 -2.886 -1.318) 5.921 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.513 ( -1.812 -1.046 7.053) 7.357 0.610 ( -9.471 -5.468 2.689) 11.262 1.052 ( -17.338 -10.010 0.572) 20.029 1.675 ( -1.977 -1.141 -2.190) 3.163 2.052 ( -15.381 -8.880 -1.569) 17.829 2.646 ( -1.789 -1.033 1.064) 2.323 3.039 ( -0.320 -0.185 -4.139) 4.156 3.382 ( -13.270 -7.661 -7.548) 17.081 3.966 ( 16.463 9.505 2.790) 19.214 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.404 ( -7.998 -4.618 4.320) 10.196 0.490 ( -2.606 -1.505 8.869) 9.366 0.657 ( -14.640 -8.452 3.297) 17.223 1.625 ( -2.211 -1.276 -2.802) 3.791 1.725 ( -12.297 -7.100 -2.626) 14.440 2.619 ( -0.666 -0.385 1.316) 1.524 2.875 ( -15.968 -9.219 -6.877) 19.679 3.173 ( -2.142 -1.237 -2.056) 3.217 4.283 ( 10.705 6.180 1.530) 12.455 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.513 ( 1.782 0.937 7.592) 7.854 0.589 ( 7.764 10.228 2.963) 13.178 0.928 ( 9.416 17.669 1.157) 20.055 1.649 ( -1.912 6.309 -2.674) 7.114 1.917 ( 6.825 11.066 -0.717) 13.021 2.663 ( 2.985 2.174 0.930) 3.809 3.022 ( 0.596 2.859 -5.488) 6.217 3.289 ( 5.494 11.995 -5.574) 14.322 4.097 ( -4.774 -14.603 1.374) 15.425 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.584 ( 4.724 2.401 4.437) 6.911 0.821 ( 6.541 11.408 1.887) 13.286 1.267 ( 12.813 11.636 -0.228) 17.310 1.672 ( -4.558 9.308 -1.353) 10.452 2.154 ( 12.121 2.954 0.369) 12.481 2.754 ( 3.144 5.586 0.247) 6.415 3.010 ( -1.569 -0.553 -2.560) 3.053 3.436 ( -1.679 5.187 -2.406) 5.959 3.909 ( -0.231 -10.609 -2.616) 10.929 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.714 ( 7.221 3.253 1.425) 8.047 1.023 ( 4.028 11.494 1.074) 12.227 1.568 ( 11.831 6.564 -1.457) 13.608 1.677 ( -5.693 9.693 0.370) 11.247 2.349 ( 11.032 -4.894 0.640) 12.085 2.872 ( 2.013 8.950 -0.323) 9.179 2.980 ( -1.348 -0.105 -0.827) 1.585 3.337 ( -8.068 -2.004 0.808) 8.352 3.900 ( 5.373 -4.243 -4.761) 8.339 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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 ( 8.426 3.358 -0.527) 9.085 1.178 ( 1.446 10.394 0.251) 10.497 1.671 ( -5.433 8.560 1.596) 10.263 1.789 ( 8.336 3.665 -1.863) 9.295 2.404 ( 3.656 -9.624 0.743) 10.322 2.946 ( -3.059 5.154 -0.235) 5.998 3.002 ( 2.435 5.281 0.069) 5.815 3.227 ( -1.841 -1.319 0.007) 2.265 3.948 ( 4.214 -3.585 -3.257) 6.420 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.046 ( 6.964 2.284 -1.270) 7.439 1.272 ( -1.317 8.693 -0.390) 8.801 1.664 ( -4.422 7.247 2.167) 8.761 1.927 ( 4.656 2.567 -1.287) 5.470 2.310 ( -2.476 -9.006 0.433) 9.350 2.946 ( -1.546 3.381 -0.561) 3.760 3.089 ( 1.213 5.441 0.623) 5.610 3.232 ( 2.392 -0.935 -0.400) 2.599 3.967 ( 2.334 -3.970 -1.874) 4.972 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.133 ( 1.461 -0.434 -1.128) 1.896 1.305 ( -3.930 7.456 -0.543) 8.446 1.664 ( -2.908 5.563 2.183) 6.646 2.005 ( 1.003 2.715 0.002) 2.895 2.200 ( -0.238 -5.535 -0.689) 5.582 2.952 ( -1.456 2.742 -0.851) 3.219 3.148 ( 0.379 3.686 0.797) 3.790 3.253 ( 1.206 -1.996 -0.307) 2.352 3.953 ( 0.959 -4.232 -0.991) 4.451 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.083 ( -4.782 -3.142 -0.746) 5.770 1.289 ( -6.339 7.091 -0.370) 9.518 1.676 ( -1.285 4.284 2.109) 4.945 1.981 ( -4.393 -0.266 0.351) 4.415 2.248 ( 8.006 -0.103 -1.291) 8.111 2.947 ( -2.218 2.670 -0.806) 3.563 3.168 ( -1.488 2.175 0.708) 2.729 3.226 ( -1.491 -3.110 -0.133) 3.452 3.921 ( 0.264 -4.315 -0.671) 4.374 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.940 ( -7.329 -3.717 -0.516) 8.234 1.231 ( -8.423 6.622 0.137) 10.715 1.702 ( -0.460 3.735 1.537) 4.066 1.887 ( -5.792 -0.742 -0.436) 5.856 2.403 ( 10.157 -2.594 -0.832) 10.516 2.940 ( -2.338 4.903 -0.429) 5.449 3.135 ( -5.168 0.815 -0.244) 5.237 3.156 ( -1.687 -2.499 0.774) 3.113 3.878 ( -0.380 -4.474 -1.025) 4.606 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.783 ( -7.074 -2.851 0.167) 7.629 1.133 ( -10.314 5.569 0.762) 11.746 1.703 ( -3.155 -2.128 -0.840) 3.897 1.791 ( -5.668 4.779 0.203) 7.416 2.477 ( 5.447 -11.570 -0.313) 12.792 2.953 ( -6.331 6.319 -0.159) 8.946 3.050 ( -2.287 -0.695 -0.626) 2.471 3.161 ( 3.613 4.914 1.163) 6.209 3.815 ( -1.927 -4.831 -2.161) 5.632 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.651 ( -5.866 -1.611 1.959) 6.391 0.989 ( -12.167 3.857 1.366) 12.837 1.538 ( -10.177 -5.611 -1.445) 11.711 1.783 ( -4.274 6.873 -0.544) 8.112 2.370 ( -1.644 -15.168 0.286) 15.259 2.845 ( -9.630 3.623 -0.230) 10.291 3.026 ( -0.309 -0.770 -1.059) 1.345 3.404 ( 13.659 10.270 1.616) 17.165 3.710 ( -5.139 -4.956 -4.258) 8.312 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.556 ( -4.099 -0.174 4.800) 6.315 0.799 ( -13.390 1.979 2.019) 13.685 1.265 ( -15.713 -4.901 -0.339) 16.463 1.750 ( -5.484 2.592 -2.146) 6.434 2.154 ( -8.205 -10.558 0.279) 13.375 2.731 ( -6.893 2.348 0.418) 7.294 3.027 ( 0.963 -0.522 -2.538) 2.764 3.532 ( -9.647 -5.398 -5.604) 12.393 3.764 ( 16.196 9.054 1.013) 18.583 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.649 ( 4.461 4.365 2.295) 6.650 1.055 ( 7.868 11.772 1.447) 14.233 1.476 ( 6.434 9.528 -1.386) 11.581 1.868 ( 0.219 8.955 -2.077) 9.195 2.171 ( 1.164 0.218 1.854) 2.200 2.886 ( 5.022 7.041 -0.189) 8.650 3.007 ( -1.119 0.558 -1.223) 1.749 3.469 ( -8.714 -4.008 2.239) 9.850 3.732 ( 7.442 -4.604 -5.649) 10.416 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.788 ( 6.672 4.430 0.375) 8.017 1.271 ( 2.935 13.039 0.842) 13.392 1.666 ( 8.165 3.442 -2.010) 9.086 1.906 ( -7.513 12.637 -0.291) 14.705 2.213 ( 7.274 -7.868 0.850) 10.748 2.980 ( 0.038 0.894 -0.043) 0.896 3.043 ( 2.507 6.198 -0.675) 6.720 3.300 ( -6.982 -1.213 1.684) 7.284 3.808 ( 6.357 -4.626 -3.713) 8.694 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.951 ( 7.294 3.781 -0.536) 8.233 1.405 ( -1.423 11.995 0.279) 12.083 1.786 ( 1.578 1.325 -2.029) 2.891 1.918 ( -1.909 9.961 1.144) 10.206 2.227 ( 2.499 -7.040 -0.344) 7.478 2.979 ( -0.464 0.710 0.165) 0.864 3.132 ( 2.811 1.977 -0.747) 3.517 3.227 ( -3.591 4.198 1.387) 5.695 3.853 ( 4.903 -5.702 -1.899) 7.756 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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 ( 4.574 1.922 -0.546) 4.991 1.464 ( -3.869 9.824 0.247) 10.561 1.773 ( -3.374 2.345 -1.097) 4.252 2.021 ( 2.697 7.201 0.528) 7.707 2.168 ( -2.443 -3.988 -0.706) 4.730 2.982 ( -0.052 0.604 -0.297) 0.675 3.176 ( 2.614 -2.292 -0.399) 3.499 3.237 ( -2.143 6.417 1.261) 6.882 3.864 ( 3.282 -6.147 -0.653) 6.998 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.118 ( -1.676 -0.911 -0.234) 1.922 1.480 ( -5.157 9.386 0.365) 10.716 1.742 ( -2.269 1.623 -0.681) 2.871 2.075 ( -5.514 1.354 0.892) 5.748 2.146 ( 4.613 3.806 -1.697) 6.216 2.984 ( -0.283 0.304 -0.550) 0.689 3.176 ( 1.154 -4.136 0.117) 4.296 3.261 ( -2.589 6.048 0.980) 6.651 3.848 ( 2.056 -6.252 -0.050) 6.582 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.027 ( -6.354 -2.230 -0.204) 6.737 1.466 ( -8.065 9.990 0.307) 12.843 1.734 ( -0.299 0.898 -0.353) 1.010 1.993 ( -5.350 1.401 0.777) 5.585 2.260 ( 4.697 1.485 -2.018) 5.324 2.983 ( -0.042 0.796 -0.317) 0.858 3.138 ( -0.382 -4.672 0.421) 4.706 3.261 ( -4.532 6.264 0.822) 7.775 3.815 ( 1.353 -6.125 -0.227) 6.277 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.886 ( -7.602 -1.507 -0.163) 7.752 1.396 ( -11.206 9.045 0.592) 14.413 1.724 ( -1.486 -1.847 -1.174) 2.646 1.942 ( -4.372 6.293 0.800) 7.704 2.301 ( 2.881 -7.311 -1.545) 8.008 3.008 ( 0.945 1.375 -0.099) 1.671 3.084 ( -1.016 -2.705 -0.017) 2.889 3.241 ( -4.684 7.416 1.372) 8.878 3.775 ( 0.461 -5.257 -1.322) 5.440 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.753 ( -7.105 0.031 0.583) 7.129 1.260 ( -13.356 5.421 1.085) 14.455 1.635 ( -6.133 -2.557 -1.874) 6.904 1.953 ( -5.301 9.379 -0.641) 10.793 2.225 ( 1.417 -12.876 0.550) 12.966 2.990 ( -3.291 -0.423 -0.145) 3.321 3.045 ( -3.418 0.069 -0.766) 3.504 3.314 ( 5.895 6.182 2.261) 8.836 3.730 ( -1.449 -1.707 -3.499) 4.154 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.888 ( 5.317 5.688 -0.151) 7.788 1.505 ( 5.132 10.191 0.977) 11.452 1.708 ( 4.013 1.173 -2.093) 4.676 2.066 ( -0.455 -4.713 1.187) 4.882 2.144 ( -0.396 9.231 -1.853) 9.423 3.000 ( -1.030 1.100 0.230) 1.525 3.081 ( 1.470 -1.825 -0.675) 2.438 3.324 ( 0.418 3.272 2.248) 3.991 3.735 ( 1.838 -2.595 -2.042) 3.779 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.030 ( 5.191 4.242 -0.175) 6.706 1.603 ( -2.383 7.051 0.632) 7.469 1.783 ( 2.619 -1.154 -1.721) 3.340 2.035 ( 1.415 2.084 -0.326) 2.540 2.224 ( -1.390 6.753 -1.088) 6.980 2.988 ( -0.848 0.085 -0.055) 0.854 3.086 ( 2.815 -4.052 -0.122) 4.935 3.359 ( -2.378 6.805 1.879) 7.450 3.742 ( 3.374 -5.312 -0.459) 6.309 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.122 ( 1.510 1.681 0.206) 2.269 1.613 ( -2.319 4.858 0.628) 5.419 1.769 ( -0.940 -2.005 -1.508) 2.679 2.117 ( 1.018 4.532 -2.598) 5.322 2.236 ( -3.899 7.753 0.557) 8.696 2.977 ( 0.105 -1.031 -0.541) 1.169 3.091 ( 2.805 -5.020 0.319) 5.759 3.380 ( -3.056 7.095 1.693) 7.908 3.740 ( 2.993 -6.260 0.588) 6.963 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.104 ( -3.991 -0.308 0.287) 4.014 1.635 ( -1.587 5.779 0.839) 6.052 1.738 ( -0.573 -1.327 -1.469) 2.061 2.090 ( -6.061 1.960 -1.319) 6.505 2.285 ( -0.768 6.673 -1.159) 6.816 2.974 ( 0.831 -0.879 -0.409) 1.277 3.079 ( 1.507 -4.816 0.553) 5.076 3.393 ( -3.458 6.542 1.546) 7.560 3.723 ( 2.273 -6.014 0.714) 6.469 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.005 ( -6.962 0.072 -0.037) 6.963 1.636 ( -6.204 5.413 1.082) 8.304 1.723 ( -0.485 -0.302 -1.642) 1.738 2.020 ( -2.141 1.175 -0.041) 2.443 2.281 ( -4.019 -0.444 -2.152) 4.580 2.996 ( 1.571 0.822 -0.163) 1.780 3.056 ( 0.697 -2.642 0.459) 2.770 3.380 ( -4.455 4.068 1.751) 6.282 3.710 ( 1.916 -3.195 -0.298) 3.738 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.108 ( 2.729 3.442 0.416) 4.412 1.673 ( -1.459 1.170 0.241) 1.886 1.741 ( 0.922 -2.654 -1.148) 3.035 2.129 ( 5.220 7.131 -1.506) 8.965 2.339 ( -0.414 3.000 -1.634) 3.441 2.971 ( -0.675 -1.932 -0.425) 2.091 3.024 ( -0.447 -1.464 0.898) 1.775 3.467 ( 1.292 4.053 1.979) 4.692 3.656 ( -0.698 -3.287 0.788) 3.451 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.148 ( -0.719 0.861 0.739) 1.343 1.673 ( -0.265 2.022 -0.171) 2.047 1.719 ( 0.495 -2.486 -1.103) 2.764 2.237 ( -4.383 5.994 -2.159) 7.733 2.335 ( 0.520 1.213 -1.270) 1.831 2.950 ( 0.438 -1.196 -0.424) 1.343 3.014 ( 1.285 -2.263 1.083) 2.819 3.505 ( -2.712 5.462 1.831) 6.367 3.626 ( 2.507 -5.161 1.439) 5.915 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.395 ( 0.000 -0.000 2.222) 2.222 0.395 ( 0.000 0.000 2.222) 2.222 0.718 ( 0.000 0.000 3.743) 3.743 1.538 ( 0.000 0.000 -1.290) 1.290 1.538 ( 0.000 0.000 -1.290) 1.290 2.636 ( 0.000 -0.000 0.539) 0.539 2.636 ( 0.000 0.000 0.539) 0.539 3.130 ( -0.000 0.000 -0.967) 0.967 4.416 ( 0.000 -0.000 0.163) 0.163 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.492 ( 7.216 4.166 1.146) 8.411 0.619 ( 10.799 6.235 4.576) 13.283 0.700 ( 4.072 2.351 0.363) 4.716 1.541 ( 0.786 0.454 0.028) 0.908 1.702 ( 12.280 7.090 -1.580) 14.267 2.651 ( 1.191 0.687 0.135) 1.381 2.791 ( 10.982 6.341 -1.132) 12.732 3.142 ( 1.873 1.082 -0.805) 2.308 4.308 ( -9.010 -5.202 0.084) 10.404 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.643 ( 0.428 0.247 2.537) 2.585 0.679 ( 8.779 5.068 0.349) 10.143 1.049 ( 17.016 9.824 -0.064) 19.649 1.568 ( 1.526 0.881 1.424) 2.265 2.024 ( 15.136 8.739 -0.491) 17.484 2.689 ( 2.085 1.204 -0.427) 2.445 2.955 ( 2.411 1.392 -1.270) 3.060 3.276 ( 9.118 5.264 -0.812) 10.560 4.051 ( -12.449 -7.187 -1.524) 14.455 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.686 ( 3.306 1.909 0.262) 3.827 0.870 ( 7.927 4.577 -0.231) 9.157 1.397 ( 13.557 7.827 -0.983) 15.685 1.603 ( 1.469 0.848 2.602) 3.106 2.346 ( 12.690 7.326 0.553) 14.663 2.742 ( 2.575 1.486 -0.999) 3.136 2.972 ( 0.196 0.113 0.093) 0.245 3.392 ( -1.930 -1.114 1.760) 2.840 3.842 ( -3.297 -1.903 -5.679) 6.837 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.789 ( 5.756 3.323 -1.812) 6.888 1.029 ( 6.077 3.509 -0.819) 7.065 1.631 ( 0.997 0.575 3.262) 3.459 1.657 ( 9.472 5.468 -1.949) 11.109 2.553 ( 4.247 2.452 2.108) 5.338 2.801 ( 2.513 1.451 -1.298) 3.178 2.984 ( 1.107 0.639 1.163) 1.728 3.256 ( -5.915 -3.415 -0.383) 6.841 3.874 ( 3.353 1.936 -5.066) 6.376 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.935 ( 6.760 3.903 -3.033) 8.374 1.141 ( 3.752 2.166 -1.246) 4.508 1.649 ( 0.623 0.359 3.281) 3.359 1.830 ( 6.129 3.539 -2.053) 7.369 2.505 ( -7.111 -4.106 2.848) 8.691 2.852 ( 1.945 1.123 -1.226) 2.559 3.039 ( 3.594 2.075 1.098) 4.292 3.208 ( 0.968 0.559 -1.796) 2.115 3.937 ( 1.978 1.142 -3.353) 4.057 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.070 ( 4.529 2.615 -2.672) 5.873 1.199 ( 1.425 0.823 -1.113) 1.986 1.662 ( 0.552 0.318 2.673) 2.748 1.942 ( 3.917 2.262 -1.196) 4.679 2.324 ( -7.478 -4.317 1.594) 8.780 2.886 ( 0.998 0.576 -0.929) 1.481 3.116 ( 2.778 1.604 0.981) 3.355 3.246 ( 1.617 0.934 -1.307) 2.279 3.963 ( 0.363 0.210 -1.843) 1.891 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.111 ( -1.214 -0.701 -0.626) 1.535 1.209 ( -0.469 -0.271 -0.337) 0.638 1.675 ( 0.571 0.330 1.623) 1.752 1.992 ( -0.549 -0.317 -0.007) 0.634 2.232 ( 0.931 0.538 -0.240) 1.102 2.895 ( -0.180 -0.104 -0.579) 0.616 3.154 ( 0.445 0.257 0.290) 0.590 3.260 ( -0.601 -0.347 -0.274) 0.746 3.958 ( -0.683 -0.394 -0.384) 0.877 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.024 ( -5.913 -3.414 1.439) 6.977 1.180 ( -2.076 -1.198 0.605) 2.472 1.687 ( 0.486 0.280 0.420) 0.701 1.923 ( -4.575 -2.641 0.556) 5.312 2.358 ( 8.690 5.017 -1.497) 10.146 2.877 ( -1.384 -0.799 -0.199) 1.611 3.133 ( -2.302 -1.329 -0.564) 2.717 3.221 ( -2.552 -1.473 0.951) 3.096 3.933 ( -1.588 -0.917 0.824) 2.011 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.875 ( -6.669 -3.850 2.287) 8.033 1.114 ( -3.855 -2.226 1.217) 4.615 1.695 ( 0.154 0.089 -0.809) 0.828 1.801 ( -6.285 -3.629 0.568) 7.280 2.564 ( 7.802 4.505 -2.335) 9.307 2.835 ( -2.325 -1.342 0.287) 2.700 3.060 ( -3.426 -1.978 -0.821) 4.040 3.169 ( -1.184 -0.684 1.694) 2.177 3.882 ( -3.062 -1.768 1.593) 3.878 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.742 ( -4.931 -2.847 2.461) 6.203 1.004 ( -5.878 -3.393 1.449) 6.940 1.632 ( -8.935 -5.159 0.191) 10.319 1.690 ( -0.621 -0.359 -1.995) 2.120 2.597 ( -5.886 -3.398 -1.818) 7.035 2.777 ( -2.702 -1.560 0.835) 3.229 3.014 ( -1.168 -0.674 -1.501) 2.018 3.245 ( 9.242 5.336 0.629) 10.691 3.791 ( -5.009 -2.892 2.370) 6.251 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.658 ( -2.470 -1.426 2.836) 4.022 0.849 ( -7.750 -4.475 1.593) 9.090 1.388 ( -12.870 -7.431 -0.201) 14.863 1.664 ( -1.684 -0.972 -2.835) 3.437 2.363 ( -13.469 -7.777 -0.967) 15.583 2.718 ( -2.411 -1.392 1.191) 3.028 2.992 ( -0.713 -0.412 -1.599) 1.799 3.455 ( 1.696 0.979 -4.476) 4.886 3.726 ( 5.117 2.954 5.274) 7.921 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.632 ( 0.284 0.164 3.636) 3.651 0.661 ( -8.675 -5.008 1.909) 10.197 1.051 ( -16.726 -9.657 -0.343) 19.317 1.618 ( -2.327 -1.344 -2.959) 3.997 2.025 ( -15.813 -9.130 -0.714) 18.273 2.671 ( -1.679 -0.969 1.159) 2.258 2.967 ( -2.622 -1.514 -2.261) 3.779 3.289 ( -10.613 -6.128 -2.131) 12.439 4.014 ( 14.940 8.626 1.977) 17.365 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.478 ( -6.870 -3.966 2.362) 8.277 0.635 ( -10.811 -6.242 4.418) 13.243 0.691 ( -3.748 -2.164 -0.037) 4.328 1.568 ( -1.920 -1.109 -2.356) 3.235 1.690 ( -12.577 -7.261 -0.535) 14.533 2.643 ( -0.794 -0.459 0.871) 1.265 2.796 ( -11.209 -6.472 -1.647) 13.048 3.142 ( -1.904 -1.099 -0.814) 2.344 4.303 ( 9.619 5.554 0.537) 11.120 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.624 ( 3.506 4.630 2.120) 6.183 0.649 ( 2.793 4.122 2.797) 5.711 0.935 ( 9.396 16.632 -0.238) 19.104 1.608 ( 0.483 5.112 -1.082) 5.248 1.901 ( 7.612 12.485 -0.539) 14.633 2.678 ( 2.072 2.273 0.422) 3.105 2.938 ( 2.463 5.187 -2.099) 6.114 3.226 ( 4.893 8.961 -1.212) 10.282 4.113 ( -6.880 -14.015 0.309) 15.616 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.652 ( 2.133 0.936 1.616) 2.835 0.847 ( 5.573 11.222 0.439) 12.537 1.257 ( 12.078 10.630 -0.541) 16.099 1.665 ( -1.703 8.121 0.782) 8.334 2.158 ( 12.185 4.152 0.047) 12.873 2.754 ( 2.282 5.604 -0.285) 6.058 2.973 ( 0.010 0.473 -0.772) 0.905 3.412 ( 3.087 7.793 0.120) 8.383 3.852 ( -5.887 -12.473 -2.710) 14.056 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.726 ( 4.710 2.439 -0.413) 5.320 1.033 ( 3.143 11.423 -0.198) 11.850 1.535 ( 10.925 5.966 -1.462) 12.534 1.704 ( -3.413 8.714 2.074) 9.586 2.363 ( 11.475 -4.647 0.628) 12.396 2.861 ( 1.527 9.252 -0.667) 9.401 2.977 ( 0.236 0.408 0.557) 0.730 3.363 ( -9.798 -1.812 1.673) 10.104 3.789 ( 5.966 -3.198 -5.481) 8.710 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.854 ( 6.696 3.410 -2.062) 7.792 1.172 ( 0.588 10.550 -0.694) 10.589 1.701 ( -0.491 4.199 0.485) 4.256 1.762 ( 4.743 6.921 0.005) 8.390 2.429 ( 4.617 -10.510 1.466) 11.573 2.943 ( -3.375 6.957 0.014) 7.732 3.013 ( 2.969 4.064 0.836) 5.102 3.215 ( -3.620 -0.988 -1.030) 3.891 3.870 ( 5.374 -2.063 -3.802) 6.899 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.003 ( 6.422 3.184 -2.599) 7.624 1.258 ( -1.873 9.334 -0.857) 9.558 1.705 ( -2.524 3.935 1.528) 4.918 1.904 ( 4.419 4.725 -0.908) 6.533 2.332 ( -2.429 -10.503 1.582) 10.895 2.937 ( -2.625 4.258 -0.283) 5.010 3.106 ( 1.677 5.308 0.977) 5.652 3.211 ( 2.256 -0.466 -1.503) 2.751 3.920 ( 3.265 -2.688 -2.349) 4.837 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.104 ( 2.166 0.963 -1.495) 2.803 1.294 ( -4.068 8.330 -0.512) 9.285 1.702 ( -1.566 2.765 1.236) 3.410 2.003 ( 1.590 4.445 -0.277) 4.729 2.197 ( -1.438 -7.272 0.451) 7.427 2.938 ( -1.821 3.369 -0.421) 3.853 3.165 ( -0.003 3.684 0.764) 3.762 3.240 ( 1.687 -1.647 -0.849) 2.506 3.932 ( 1.677 -3.186 -0.947) 3.723 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.080 ( -3.940 -2.201 0.576) 4.549 1.286 ( -5.963 7.651 0.122) 9.701 1.708 ( -0.739 2.361 0.734) 2.581 1.993 ( -5.152 0.528 0.649) 5.220 2.218 ( 8.238 -1.353 -1.413) 8.467 2.936 ( -2.261 3.300 -0.213) 4.006 3.175 ( -2.416 2.405 -0.091) 3.411 3.226 ( -0.534 -3.000 0.297) 3.062 3.918 ( 0.628 -3.661 0.333) 3.729 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.954 ( -6.808 -3.508 1.789) 7.865 1.241 ( -7.818 6.797 0.743) 10.386 1.720 ( -0.726 2.200 0.116) 2.319 1.889 ( -6.799 -0.206 0.483) 6.819 2.371 ( 10.851 -3.370 -1.971) 11.532 2.935 ( -2.403 5.298 -0.100) 5.818 3.125 ( -5.425 0.659 -0.702) 5.509 3.179 ( -1.311 -1.908 1.357) 2.684 3.880 ( -0.492 -4.417 1.198) 4.603 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.808 ( -6.224 -2.872 2.042) 7.153 1.153 ( -9.761 5.530 1.071) 11.270 1.694 ( -4.079 -3.296 0.241) 5.250 1.783 ( -6.348 4.782 -1.070) 8.019 2.459 ( 6.384 -10.869 -1.294) 12.672 2.947 ( -5.954 6.661 -0.315) 8.940 3.033 ( -3.226 -0.943 -0.991) 3.504 3.189 ( 3.348 4.640 1.396) 5.890 3.810 ( -2.304 -5.539 1.616) 6.213 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.698 ( -4.115 -1.521 2.169) 4.894 1.017 ( -11.625 3.756 1.214) 12.277 1.519 ( -10.002 -5.804 -0.128) 11.565 1.752 ( -5.289 5.940 -2.221) 8.257 2.372 ( -1.854 -13.575 -0.166) 13.702 2.848 ( -9.122 3.632 0.487) 9.830 2.999 ( -0.953 -0.792 -1.377) 1.853 3.402 ( 10.223 10.243 -1.658) 14.566 3.695 ( -3.234 -6.736 2.764) 7.967 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.640 ( -1.648 -0.251 2.679) 3.155 0.837 ( -12.632 1.714 1.345) 12.818 1.255 ( -14.905 -4.855 -0.405) 15.681 1.700 ( -6.013 2.742 -2.320) 7.004 2.157 ( -9.641 -8.987 0.047) 13.180 2.743 ( -6.153 1.857 0.671) 6.463 2.982 ( -0.546 -0.583 -1.526) 1.723 3.442 ( -10.898 -1.649 -2.853) 11.385 3.800 ( 16.741 3.835 2.207) 17.316 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.689 ( 2.633 3.016 1.166) 4.170 1.079 ( 7.205 11.674 0.674) 13.734 1.450 ( 5.751 9.079 -0.824) 10.778 1.835 ( 2.457 7.822 -0.906) 8.249 2.199 ( 0.943 1.107 0.736) 1.630 2.887 ( 4.669 7.144 0.132) 8.536 2.984 ( -0.218 0.956 -0.727) 1.221 3.529 ( -10.197 -1.500 3.522) 10.891 3.620 ( 8.035 -5.065 -4.882) 10.679 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.789 ( 4.977 4.055 -0.416) 6.433 1.283 ( 2.110 13.354 0.260) 13.522 1.626 ( 7.501 3.364 -1.587) 8.373 1.908 ( -4.568 11.265 0.612) 12.171 2.230 ( 6.293 -7.883 0.633) 10.106 2.988 ( 0.225 0.853 0.765) 1.168 3.024 ( 3.015 5.872 -0.891) 6.661 3.334 ( -8.729 -0.430 1.380) 8.848 3.731 ( 7.179 -2.500 -3.324) 8.296 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.929 ( 6.295 4.315 -1.475) 7.774 1.409 ( -2.086 12.753 0.090) 12.923 1.743 ( 2.996 0.650 -1.871) 3.591 1.941 ( -2.076 9.457 0.921) 9.726 2.233 ( 2.742 -8.068 0.903) 8.569 2.987 ( -0.870 0.500 0.571) 1.154 3.114 ( 3.457 0.971 -0.994) 3.726 3.250 ( -4.850 6.280 0.823) 7.977 3.807 ( 5.651 -4.033 -2.271) 7.305 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.064 ( 4.557 3.061 -1.440) 5.675 1.469 ( -4.322 10.962 0.189) 11.784 1.751 ( -1.372 0.486 -0.934) 1.730 2.023 ( 2.177 5.537 -0.297) 5.957 2.172 ( -2.631 -3.353 1.093) 4.400 2.979 ( -0.537 0.509 -0.001) 0.741 3.165 ( 3.406 -2.416 -0.681) 4.231 3.258 ( -3.131 7.556 0.785) 8.216 3.844 ( 3.859 -4.740 -1.142) 6.218 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.113 ( -1.109 0.105 -0.160) 1.125 1.486 ( -5.710 10.104 0.151) 11.607 1.734 ( -0.605 0.221 -0.121) 0.656 2.082 ( -0.682 -3.582 -0.191) 3.651 2.125 ( -0.742 7.466 -0.298) 7.508 2.977 ( -0.284 0.432 -0.132) 0.534 3.178 ( 1.832 -4.014 0.055) 4.412 3.274 ( -3.523 6.753 0.294) 7.622 3.847 ( 2.326 -5.240 0.006) 5.733 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.036 ( -6.050 -2.076 1.019) 6.477 1.470 ( -7.994 10.101 0.096) 12.882 1.736 ( 0.271 0.056 0.467) 0.543 2.010 ( -5.017 0.958 0.832) 5.175 2.210 ( 4.354 0.988 -2.390) 5.064 2.980 ( 0.032 0.928 -0.070) 0.932 3.150 ( -0.111 -4.532 0.687) 4.585 3.269 ( -4.941 6.934 -0.113) 8.515 3.822 ( 1.127 -5.846 0.826) 6.010 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.898 ( -7.202 -1.928 1.228) 7.556 1.407 ( -10.701 9.084 0.342) 14.040 1.716 ( -2.017 -2.748 0.505) 3.446 1.951 ( -5.520 6.240 -0.005) 8.331 2.262 ( 4.732 -7.110 -1.868) 8.742 3.000 ( 0.646 1.253 -0.582) 1.525 3.094 ( -1.972 -2.908 0.810) 3.605 3.258 ( -3.972 8.260 0.186) 9.167 3.771 ( -0.283 -6.191 0.940) 6.268 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.772 ( -5.952 -0.587 1.067) 6.076 1.279 ( -12.956 5.458 0.648) 14.073 1.610 ( -6.272 -3.518 -0.264) 7.196 1.930 ( -6.746 7.922 -1.326) 10.490 2.235 ( 3.079 -10.382 0.202) 10.831 2.994 ( -2.731 -0.111 0.378) 2.760 3.024 ( -4.386 -0.029 -0.973) 4.493 3.346 ( 5.700 7.596 0.470) 9.509 3.691 ( -2.821 -4.788 0.068) 5.558 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 0.886 ( 4.354 5.862 -0.012) 7.302 1.524 ( 5.314 10.387 0.636) 11.685 1.673 ( 2.786 1.776 -1.064) 3.471 2.085 ( -0.492 -5.801 0.573) 5.850 2.113 ( 0.626 8.526 -0.933) 8.599 3.005 ( -0.566 0.563 0.180) 0.819 3.068 ( 0.932 -0.471 -0.410) 1.122 3.362 ( 0.694 2.682 1.127) 2.991 3.701 ( 1.447 -0.430 -1.026) 1.826 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.021 ( 4.769 5.041 -0.595) 6.965 1.623 ( -2.722 7.412 1.169) 7.982 1.742 ( 2.555 -0.518 -2.001) 3.287 2.028 ( 0.472 0.423 -0.319) 0.710 2.215 ( 0.367 5.973 0.284) 5.991 2.989 ( -1.122 -0.433 0.117) 1.209 3.080 ( 2.632 -2.820 -0.450) 3.883 3.394 ( -2.701 6.888 1.274) 7.508 3.727 ( 3.846 -3.827 -0.875) 5.496 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.121 ( 1.670 2.631 -0.300) 3.131 1.629 ( -2.412 4.493 0.943) 5.186 1.735 ( -0.508 -1.848 -1.516) 2.444 2.077 ( 0.132 4.360 -1.117) 4.503 2.248 ( -2.846 6.319 0.574) 6.954 2.970 ( 0.050 -1.258 -0.166) 1.270 3.095 ( 2.781 -4.018 -0.026) 4.887 3.408 ( -3.611 7.226 0.924) 8.131 3.746 ( 3.329 -5.137 -0.080) 6.122 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.112 ( -3.967 -0.060 0.437) 3.992 1.644 ( -1.934 5.531 -0.160) 5.861 1.718 ( 0.640 -1.591 -0.123) 1.719 2.070 ( -4.308 2.066 -0.433) 4.798 2.263 ( -2.673 5.582 -0.877) 6.251 2.969 ( 1.080 -0.720 -0.076) 1.300 3.090 ( 1.542 -4.399 0.413) 4.679 3.414 ( -3.940 6.925 0.397) 7.977 3.738 ( 2.019 -5.605 0.620) 5.990 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.009 ( -7.074 -0.441 0.473) 7.104 1.645 ( -6.166 7.007 -0.588) 9.352 1.710 ( -0.316 -2.561 0.715) 2.678 2.022 ( -0.679 0.349 0.202) 0.790 2.237 ( -4.656 0.721 -1.767) 5.032 2.992 ( 1.405 0.715 -0.210) 1.590 3.068 ( 0.570 -2.958 0.620) 3.076 3.404 ( -4.468 5.202 0.378) 6.868 3.712 ( 0.904 -4.179 0.467) 4.301 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.114 ( 2.707 4.058 0.154) 4.881 1.682 ( -1.977 0.445 0.744) 2.158 1.712 ( 0.862 -2.517 -1.425) 3.018 2.108 ( 4.379 7.010 -0.454) 8.278 2.313 ( 0.759 2.511 -0.663) 2.705 2.964 ( -0.994 -1.841 -0.163) 2.099 3.039 ( -0.372 -1.011 0.412) 1.153 3.499 ( 1.616 3.697 0.894) 4.133 3.667 ( -0.642 -2.148 0.262) 2.257 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-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| 1.160 ( -0.788 1.173 0.313) 1.447 1.671 ( 0.287 0.942 0.070) 0.988 1.693 ( 0.261 -1.887 -1.040) 2.170 2.207 ( -4.113 6.723 -0.687) 7.911 2.316 ( 0.346 -0.034 -0.440) 0.561 2.943 ( 0.533 -1.004 -0.188) 1.152 3.032 ( 1.068 -1.920 0.511) 2.256 3.533 ( -2.892 5.365 0.765) 6.142 3.648 ( 2.457 -4.642 0.584) 5.285 =================== 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 81.852 81.852 15.191 0.000 -0.000 0.000 3/12348 20.0 32.937 32.937 5.900 0.000 -0.000 0.000 3/12348 30.0 16.872 16.872 3.268 0.000 -0.000 0.000 3/12348 40.0 10.740 10.740 2.206 0.000 -0.000 0.000 3/12348 50.0 7.813 7.813 1.663 0.000 -0.000 0.000 3/12348 60.0 6.149 6.149 1.339 0.000 -0.000 0.000 3/12348 70.0 5.082 5.082 1.123 0.000 -0.000 0.000 3/12348 80.0 4.340 4.340 0.968 0.000 -0.000 0.000 3/12348 90.0 3.793 3.793 0.852 0.000 -0.000 0.000 3/12348 100.0 3.373 3.373 0.762 0.000 -0.000 0.000 3/12348 110.0 3.039 3.039 0.689 0.000 -0.000 0.000 3/12348 120.0 2.766 2.766 0.629 0.000 -0.000 0.000 3/12348 130.0 2.540 2.540 0.579 0.000 -0.000 0.000 3/12348 140.0 2.348 2.348 0.536 0.000 -0.000 0.000 3/12348 150.0 2.184 2.184 0.500 0.000 -0.000 0.000 3/12348 160.0 2.042 2.042 0.468 0.000 -0.000 0.000 3/12348 170.0 1.917 1.917 0.440 0.000 -0.000 0.000 3/12348 180.0 1.807 1.807 0.415 0.000 -0.000 0.000 3/12348 190.0 1.710 1.710 0.393 0.000 -0.000 0.000 3/12348 200.0 1.622 1.622 0.373 0.000 -0.000 0.000 3/12348 210.0 1.543 1.543 0.355 0.000 -0.000 0.000 3/12348 220.0 1.471 1.471 0.338 0.000 -0.000 0.000 3/12348 230.0 1.406 1.406 0.324 0.000 -0.000 0.000 3/12348 240.0 1.346 1.346 0.310 0.000 -0.000 0.000 3/12348 250.0 1.291 1.291 0.297 0.000 -0.000 0.000 3/12348 260.0 1.241 1.241 0.286 0.000 -0.000 0.000 3/12348 270.0 1.194 1.194 0.275 0.000 -0.000 0.000 3/12348 280.0 1.151 1.151 0.265 0.000 -0.000 0.000 3/12348 290.0 1.111 1.111 0.256 0.000 -0.000 0.000 3/12348 300.0 1.074 1.074 0.248 0.000 -0.000 0.000 3/12348 310.0 1.039 1.039 0.240 0.000 -0.000 0.000 3/12348 320.0 1.006 1.006 0.232 0.000 -0.000 0.000 3/12348 330.0 0.975 0.975 0.225 0.000 -0.000 0.000 3/12348 340.0 0.946 0.946 0.218 0.000 -0.000 0.000 3/12348 350.0 0.919 0.919 0.212 0.000 -0.000 0.000 3/12348 360.0 0.893 0.893 0.206 0.000 -0.000 0.000 3/12348 370.0 0.869 0.869 0.201 0.000 -0.000 0.000 3/12348 380.0 0.846 0.846 0.195 0.000 -0.000 0.000 3/12348 390.0 0.824 0.824 0.190 0.000 -0.000 0.000 3/12348 400.0 0.803 0.803 0.185 0.000 -0.000 0.000 3/12348 410.0 0.784 0.784 0.181 0.000 -0.000 0.000 3/12348 420.0 0.765 0.765 0.177 0.000 -0.000 0.000 3/12348 430.0 0.747 0.747 0.172 0.000 -0.000 0.000 3/12348 440.0 0.730 0.730 0.169 0.000 -0.000 0.000 3/12348 450.0 0.714 0.714 0.165 0.000 -0.000 0.000 3/12348 460.0 0.698 0.698 0.161 0.000 -0.000 0.000 3/12348 470.0 0.683 0.683 0.158 0.000 -0.000 0.000 3/12348 480.0 0.669 0.669 0.154 0.000 -0.000 0.000 3/12348 490.0 0.655 0.655 0.151 0.000 -0.000 0.000 3/12348 500.0 0.642 0.642 0.148 0.000 -0.000 0.000 3/12348 510.0 0.629 0.629 0.145 0.000 -0.000 0.000 3/12348 520.0 0.617 0.617 0.143 0.000 -0.000 0.000 3/12348 530.0 0.606 0.606 0.140 0.000 -0.000 0.000 3/12348 540.0 0.594 0.594 0.137 0.000 -0.000 0.000 3/12348 550.0 0.583 0.583 0.135 0.000 -0.000 0.000 3/12348 560.0 0.573 0.573 0.132 0.000 -0.000 0.000 3/12348 570.0 0.563 0.563 0.130 0.000 -0.000 0.000 3/12348 580.0 0.553 0.553 0.128 0.000 -0.000 0.000 3/12348 590.0 0.544 0.544 0.126 0.000 -0.000 0.000 3/12348 600.0 0.535 0.535 0.124 0.000 -0.000 0.000 3/12348 610.0 0.526 0.526 0.121 0.000 -0.000 0.000 3/12348 620.0 0.517 0.517 0.120 0.000 -0.000 0.000 3/12348 630.0 0.509 0.509 0.118 0.000 -0.000 0.000 3/12348 640.0 0.501 0.501 0.116 0.000 -0.000 0.000 3/12348 650.0 0.493 0.493 0.114 0.000 -0.000 0.000 3/12348 660.0 0.486 0.486 0.112 0.000 -0.000 0.000 3/12348 670.0 0.479 0.479 0.111 0.000 -0.000 0.000 3/12348 680.0 0.472 0.472 0.109 0.000 -0.000 0.000 3/12348 690.0 0.465 0.465 0.107 0.000 -0.000 0.000 3/12348 700.0 0.458 0.458 0.106 0.000 -0.000 0.000 3/12348 710.0 0.452 0.452 0.104 0.000 -0.000 0.000 3/12348 720.0 0.445 0.445 0.103 0.000 -0.000 0.000 3/12348 730.0 0.439 0.439 0.101 0.000 -0.000 0.000 3/12348 740.0 0.433 0.433 0.100 0.000 -0.000 0.000 3/12348 750.0 0.428 0.428 0.099 0.000 -0.000 0.000 3/12348 760.0 0.422 0.422 0.097 0.000 -0.000 0.000 3/12348 770.0 0.416 0.416 0.096 0.000 -0.000 0.000 3/12348 780.0 0.411 0.411 0.095 0.000 -0.000 0.000 3/12348 790.0 0.406 0.406 0.094 0.000 -0.000 0.000 3/12348 800.0 0.401 0.401 0.093 0.000 -0.000 0.000 3/12348 810.0 0.396 0.396 0.091 0.000 -0.000 0.000 3/12348 820.0 0.391 0.391 0.090 0.000 -0.000 0.000 3/12348 830.0 0.386 0.386 0.089 0.000 -0.000 0.000 3/12348 840.0 0.382 0.382 0.088 0.000 -0.000 0.000 3/12348 850.0 0.377 0.377 0.087 0.000 -0.000 0.000 3/12348 860.0 0.373 0.373 0.086 0.000 -0.000 0.000 3/12348 870.0 0.369 0.369 0.085 0.000 -0.000 0.000 3/12348 880.0 0.364 0.364 0.084 0.000 -0.000 0.000 3/12348 890.0 0.360 0.360 0.083 0.000 -0.000 0.000 3/12348 900.0 0.356 0.356 0.082 0.000 -0.000 0.000 3/12348 910.0 0.352 0.352 0.081 0.000 -0.000 0.000 3/12348 920.0 0.348 0.348 0.081 0.000 -0.000 0.000 3/12348 930.0 0.345 0.345 0.080 0.000 -0.000 0.000 3/12348 940.0 0.341 0.341 0.079 0.000 -0.000 0.000 3/12348 950.0 0.337 0.337 0.078 0.000 -0.000 0.000 3/12348 960.0 0.334 0.334 0.077 0.000 -0.000 0.000 3/12348 970.0 0.330 0.330 0.076 0.000 -0.000 0.000 3/12348 980.0 0.327 0.327 0.076 0.000 -0.000 0.000 3/12348 990.0 0.324 0.324 0.075 0.000 -0.000 0.000 3/12348 1000.0 0.321 0.321 0.074 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 17:37:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|