----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:50:18]------------------------- 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 3.591398690965011 0.000000000000000 0.000000000000000 b -1.795699345482506 3.110242501493878 0.000000000000000 c 0.000000000000000 0.000000000000000 5.908524640000000 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 *2 S 0.66666666666667 0.33333333333333 0.24449133413770 32.065 3 S 0.33333333333333 0.66666666666667 0.75550866586230 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.591398690965011 0.000000000000000 0.000000000000000 b -1.795699345482506 3.110242501493878 0.000000000000000 c 0.000000000000000 0.000000000000000 5.908524640000000 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 *2 S 0.66666666666667 0.33333333333333 0.24449133413770 32.065 > 2 3 S 0.33333333333333 0.66666666666667 0.75550866586230 32.065 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.365594763860043 0.000000000000000 0.000000000000000 b -7.182797381930024 12.440970005975512 0.000000000000000 c 0.000000000000000 0.000000000000000 17.725573920000002 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.25000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 4 Hf 0.75000000000000 0.00000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.25000000000000 0.00000000000000 178.490 > 1 6 Hf 0.25000000000000 0.25000000000000 0.00000000000000 178.490 > 1 7 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 1 8 Hf 0.75000000000000 0.25000000000000 0.00000000000000 178.490 > 1 9 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 10 Hf 0.25000000000000 0.50000000000000 0.00000000000000 178.490 > 1 11 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 12 Hf 0.75000000000000 0.50000000000000 0.00000000000000 178.490 > 1 13 Hf 0.00000000000000 0.75000000000000 0.00000000000000 178.490 > 1 14 Hf 0.25000000000000 0.75000000000000 0.00000000000000 178.490 > 1 15 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 1 16 Hf 0.75000000000000 0.75000000000000 0.00000000000000 178.490 > 1 17 Hf 0.00000000000000 0.00000000000000 0.33333333333333 178.490 > 1 18 Hf 0.25000000000000 0.00000000000000 0.33333333333333 178.490 > 1 19 Hf 0.50000000000000 0.00000000000000 0.33333333333333 178.490 > 1 20 Hf 0.75000000000000 0.00000000000000 0.33333333333333 178.490 > 1 21 Hf 0.00000000000000 0.25000000000000 0.33333333333333 178.490 > 1 22 Hf 0.25000000000000 0.25000000000000 0.33333333333333 178.490 > 1 23 Hf 0.50000000000000 0.25000000000000 0.33333333333333 178.490 > 1 24 Hf 0.75000000000000 0.25000000000000 0.33333333333333 178.490 > 1 25 Hf 0.00000000000000 0.50000000000000 0.33333333333333 178.490 > 1 26 Hf 0.25000000000000 0.50000000000000 0.33333333333333 178.490 > 1 27 Hf 0.50000000000000 0.50000000000000 0.33333333333333 178.490 > 1 28 Hf 0.75000000000000 0.50000000000000 0.33333333333333 178.490 > 1 29 Hf 0.00000000000000 0.75000000000000 0.33333333333333 178.490 > 1 30 Hf 0.25000000000000 0.75000000000000 0.33333333333333 178.490 > 1 31 Hf 0.50000000000000 0.75000000000000 0.33333333333333 178.490 > 1 32 Hf 0.75000000000000 0.75000000000000 0.33333333333333 178.490 > 1 33 Hf 0.00000000000000 0.00000000000000 0.66666666666667 178.490 > 1 34 Hf 0.25000000000000 0.00000000000000 0.66666666666667 178.490 > 1 35 Hf 0.50000000000000 0.00000000000000 0.66666666666667 178.490 > 1 36 Hf 0.75000000000000 0.00000000000000 0.66666666666667 178.490 > 1 37 Hf 0.00000000000000 0.25000000000000 0.66666666666667 178.490 > 1 38 Hf 0.25000000000000 0.25000000000000 0.66666666666667 178.490 > 1 39 Hf 0.50000000000000 0.25000000000000 0.66666666666667 178.490 > 1 40 Hf 0.75000000000000 0.25000000000000 0.66666666666667 178.490 > 1 41 Hf 0.00000000000000 0.50000000000000 0.66666666666667 178.490 > 1 42 Hf 0.25000000000000 0.50000000000000 0.66666666666667 178.490 > 1 43 Hf 0.50000000000000 0.50000000000000 0.66666666666667 178.490 > 1 44 Hf 0.75000000000000 0.50000000000000 0.66666666666667 178.490 > 1 45 Hf 0.00000000000000 0.75000000000000 0.66666666666667 178.490 > 1 46 Hf 0.25000000000000 0.75000000000000 0.66666666666667 178.490 > 1 47 Hf 0.50000000000000 0.75000000000000 0.66666666666667 178.490 > 1 48 Hf 0.75000000000000 0.75000000000000 0.66666666666667 178.490 > 1 *49 S 0.16666666666667 0.08333333333333 0.08149711137923 32.065 > 2 50 S 0.41666666666667 0.08333333333333 0.08149711137923 32.065 > 2 51 S 0.66666666666667 0.08333333333333 0.08149711137923 32.065 > 2 52 S 0.91666666666667 0.08333333333333 0.08149711137923 32.065 > 2 53 S 0.16666666666667 0.33333333333333 0.08149711137923 32.065 > 2 54 S 0.41666666666667 0.33333333333333 0.08149711137923 32.065 > 2 55 S 0.66666666666667 0.33333333333333 0.08149711137923 32.065 > 2 56 S 0.91666666666667 0.33333333333333 0.08149711137923 32.065 > 2 57 S 0.16666666666667 0.58333333333333 0.08149711137923 32.065 > 2 58 S 0.41666666666667 0.58333333333333 0.08149711137923 32.065 > 2 59 S 0.66666666666667 0.58333333333333 0.08149711137923 32.065 > 2 60 S 0.91666666666667 0.58333333333333 0.08149711137923 32.065 > 2 61 S 0.16666666666667 0.83333333333333 0.08149711137923 32.065 > 2 62 S 0.41666666666667 0.83333333333333 0.08149711137923 32.065 > 2 63 S 0.66666666666667 0.83333333333333 0.08149711137923 32.065 > 2 64 S 0.91666666666667 0.83333333333333 0.08149711137923 32.065 > 2 65 S 0.16666666666667 0.08333333333333 0.41483044471257 32.065 > 2 66 S 0.41666666666667 0.08333333333333 0.41483044471257 32.065 > 2 67 S 0.66666666666667 0.08333333333333 0.41483044471257 32.065 > 2 68 S 0.91666666666667 0.08333333333333 0.41483044471257 32.065 > 2 69 S 0.16666666666667 0.33333333333333 0.41483044471257 32.065 > 2 70 S 0.41666666666667 0.33333333333333 0.41483044471257 32.065 > 2 71 S 0.66666666666667 0.33333333333333 0.41483044471257 32.065 > 2 72 S 0.91666666666667 0.33333333333333 0.41483044471257 32.065 > 2 73 S 0.16666666666667 0.58333333333333 0.41483044471257 32.065 > 2 74 S 0.41666666666667 0.58333333333333 0.41483044471257 32.065 > 2 75 S 0.66666666666667 0.58333333333333 0.41483044471257 32.065 > 2 76 S 0.91666666666667 0.58333333333333 0.41483044471257 32.065 > 2 77 S 0.16666666666667 0.83333333333333 0.41483044471257 32.065 > 2 78 S 0.41666666666667 0.83333333333333 0.41483044471257 32.065 > 2 79 S 0.66666666666667 0.83333333333333 0.41483044471257 32.065 > 2 80 S 0.91666666666667 0.83333333333333 0.41483044471257 32.065 > 2 81 S 0.16666666666667 0.08333333333333 0.74816377804590 32.065 > 2 82 S 0.41666666666667 0.08333333333333 0.74816377804590 32.065 > 2 83 S 0.66666666666667 0.08333333333333 0.74816377804590 32.065 > 2 84 S 0.91666666666667 0.08333333333333 0.74816377804590 32.065 > 2 85 S 0.16666666666667 0.33333333333333 0.74816377804590 32.065 > 2 86 S 0.41666666666667 0.33333333333333 0.74816377804590 32.065 > 2 87 S 0.66666666666667 0.33333333333333 0.74816377804590 32.065 > 2 88 S 0.91666666666667 0.33333333333333 0.74816377804590 32.065 > 2 89 S 0.16666666666667 0.58333333333333 0.74816377804590 32.065 > 2 90 S 0.41666666666667 0.58333333333333 0.74816377804590 32.065 > 2 91 S 0.66666666666667 0.58333333333333 0.74816377804590 32.065 > 2 92 S 0.91666666666667 0.58333333333333 0.74816377804590 32.065 > 2 93 S 0.16666666666667 0.83333333333333 0.74816377804590 32.065 > 2 94 S 0.41666666666667 0.83333333333333 0.74816377804590 32.065 > 2 95 S 0.66666666666667 0.83333333333333 0.74816377804590 32.065 > 2 96 S 0.91666666666667 0.83333333333333 0.74816377804590 32.065 > 2 97 S 0.08333333333333 0.16666666666667 0.25183622195410 32.065 > 3 98 S 0.33333333333333 0.16666666666667 0.25183622195410 32.065 > 3 99 S 0.58333333333333 0.16666666666667 0.25183622195410 32.065 > 3 100 S 0.83333333333333 0.16666666666667 0.25183622195410 32.065 > 3 101 S 0.08333333333333 0.41666666666667 0.25183622195410 32.065 > 3 102 S 0.33333333333333 0.41666666666667 0.25183622195410 32.065 > 3 103 S 0.58333333333333 0.41666666666667 0.25183622195410 32.065 > 3 104 S 0.83333333333333 0.41666666666667 0.25183622195410 32.065 > 3 105 S 0.08333333333333 0.66666666666667 0.25183622195410 32.065 > 3 106 S 0.33333333333333 0.66666666666667 0.25183622195410 32.065 > 3 107 S 0.58333333333333 0.66666666666667 0.25183622195410 32.065 > 3 108 S 0.83333333333333 0.66666666666667 0.25183622195410 32.065 > 3 109 S 0.08333333333333 0.91666666666667 0.25183622195410 32.065 > 3 110 S 0.33333333333333 0.91666666666667 0.25183622195410 32.065 > 3 111 S 0.58333333333333 0.91666666666667 0.25183622195410 32.065 > 3 112 S 0.83333333333333 0.91666666666667 0.25183622195410 32.065 > 3 113 S 0.08333333333333 0.16666666666667 0.58516955528743 32.065 > 3 114 S 0.33333333333333 0.16666666666667 0.58516955528743 32.065 > 3 115 S 0.58333333333333 0.16666666666667 0.58516955528743 32.065 > 3 116 S 0.83333333333333 0.16666666666667 0.58516955528743 32.065 > 3 117 S 0.08333333333333 0.41666666666667 0.58516955528743 32.065 > 3 118 S 0.33333333333333 0.41666666666667 0.58516955528743 32.065 > 3 119 S 0.58333333333333 0.41666666666667 0.58516955528743 32.065 > 3 120 S 0.83333333333333 0.41666666666667 0.58516955528743 32.065 > 3 121 S 0.08333333333333 0.66666666666667 0.58516955528743 32.065 > 3 122 S 0.33333333333333 0.66666666666667 0.58516955528743 32.065 > 3 123 S 0.58333333333333 0.66666666666667 0.58516955528743 32.065 > 3 124 S 0.83333333333333 0.66666666666667 0.58516955528743 32.065 > 3 125 S 0.08333333333333 0.91666666666667 0.58516955528743 32.065 > 3 126 S 0.33333333333333 0.91666666666667 0.58516955528743 32.065 > 3 127 S 0.58333333333333 0.91666666666667 0.58516955528743 32.065 > 3 128 S 0.83333333333333 0.91666666666667 0.58516955528743 32.065 > 3 129 S 0.08333333333333 0.16666666666667 0.91850288862077 32.065 > 3 130 S 0.33333333333333 0.16666666666667 0.91850288862077 32.065 > 3 131 S 0.58333333333333 0.16666666666667 0.91850288862077 32.065 > 3 132 S 0.83333333333333 0.16666666666667 0.91850288862077 32.065 > 3 133 S 0.08333333333333 0.41666666666667 0.91850288862077 32.065 > 3 134 S 0.33333333333333 0.41666666666667 0.91850288862077 32.065 > 3 135 S 0.58333333333333 0.41666666666667 0.91850288862077 32.065 > 3 136 S 0.83333333333333 0.41666666666667 0.91850288862077 32.065 > 3 137 S 0.08333333333333 0.66666666666667 0.91850288862077 32.065 > 3 138 S 0.33333333333333 0.66666666666667 0.91850288862077 32.065 > 3 139 S 0.58333333333333 0.66666666666667 0.91850288862077 32.065 > 3 140 S 0.83333333333333 0.66666666666667 0.91850288862077 32.065 > 3 141 S 0.08333333333333 0.91666666666667 0.91850288862077 32.065 > 3 142 S 0.33333333333333 0.91666666666667 0.91850288862077 32.065 > 3 143 S 0.58333333333333 0.91666666666667 0.91850288862077 32.065 > 3 144 S 0.83333333333333 0.91666666666667 0.91850288862077 32.065 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1443875 0.0000000 0.0000000 0.0000000 13.1443875 0.0000000 0.0000000 0.0000000 5.4840030 -------------------------- Born effective charges -------------------------- 1 Hf 7.6639623 0.0000000 0.0000000 0.0000000 7.6639623 0.0000000 0.0000000 0.0000000 1.9447320 2 S -3.8319812 0.0000000 0.0000000 0.0000000 -3.8319812 0.0000000 0.0000000 0.0000000 -0.9723660 3 S -3.8319812 0.0000000 0.0000000 0.0000000 -3.8319812 0.0000000 0.0000000 0.0000000 -0.9723660 ---------------------------------------------------------------------------- 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: 178 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: 0.176 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.192 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 2574/2574 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 178 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:50:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:50:24]------------------------- 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 3.591398690965011 0.000000000000000 0.000000000000000 b -1.795699345482506 3.110242501493878 0.000000000000000 c 0.000000000000000 0.000000000000000 5.908524640000000 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 2 S 0.66666666666667 0.33333333333333 0.24449133413770 32.065 3 S 0.33333333333333 0.66666666666667 0.75550866586230 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.365594763860043 0.000000000000000 0.000000000000000 b -7.182797381930024 12.440970005975512 0.000000000000000 c 0.000000000000000 0.000000000000000 17.725573920000002 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.25000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 4 Hf 0.75000000000000 0.00000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.25000000000000 0.00000000000000 178.490 > 1 6 Hf 0.25000000000000 0.25000000000000 0.00000000000000 178.490 > 1 7 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 1 8 Hf 0.75000000000000 0.25000000000000 0.00000000000000 178.490 > 1 9 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 10 Hf 0.25000000000000 0.50000000000000 0.00000000000000 178.490 > 1 11 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 12 Hf 0.75000000000000 0.50000000000000 0.00000000000000 178.490 > 1 13 Hf 0.00000000000000 0.75000000000000 0.00000000000000 178.490 > 1 14 Hf 0.25000000000000 0.75000000000000 0.00000000000000 178.490 > 1 15 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 1 16 Hf 0.75000000000000 0.75000000000000 0.00000000000000 178.490 > 1 17 Hf 0.00000000000000 0.00000000000000 0.33333333333333 178.490 > 1 18 Hf 0.25000000000000 0.00000000000000 0.33333333333333 178.490 > 1 19 Hf 0.50000000000000 0.00000000000000 0.33333333333333 178.490 > 1 20 Hf 0.75000000000000 0.00000000000000 0.33333333333333 178.490 > 1 21 Hf 0.00000000000000 0.25000000000000 0.33333333333333 178.490 > 1 22 Hf 0.25000000000000 0.25000000000000 0.33333333333333 178.490 > 1 23 Hf 0.50000000000000 0.25000000000000 0.33333333333333 178.490 > 1 24 Hf 0.75000000000000 0.25000000000000 0.33333333333333 178.490 > 1 25 Hf 0.00000000000000 0.50000000000000 0.33333333333333 178.490 > 1 26 Hf 0.25000000000000 0.50000000000000 0.33333333333333 178.490 > 1 27 Hf 0.50000000000000 0.50000000000000 0.33333333333333 178.490 > 1 28 Hf 0.75000000000000 0.50000000000000 0.33333333333333 178.490 > 1 29 Hf 0.00000000000000 0.75000000000000 0.33333333333333 178.490 > 1 30 Hf 0.25000000000000 0.75000000000000 0.33333333333333 178.490 > 1 31 Hf 0.50000000000000 0.75000000000000 0.33333333333333 178.490 > 1 32 Hf 0.75000000000000 0.75000000000000 0.33333333333333 178.490 > 1 33 Hf 0.00000000000000 0.00000000000000 0.66666666666667 178.490 > 1 34 Hf 0.25000000000000 0.00000000000000 0.66666666666667 178.490 > 1 35 Hf 0.50000000000000 0.00000000000000 0.66666666666667 178.490 > 1 36 Hf 0.75000000000000 0.00000000000000 0.66666666666667 178.490 > 1 37 Hf 0.00000000000000 0.25000000000000 0.66666666666667 178.490 > 1 38 Hf 0.25000000000000 0.25000000000000 0.66666666666667 178.490 > 1 39 Hf 0.50000000000000 0.25000000000000 0.66666666666667 178.490 > 1 40 Hf 0.75000000000000 0.25000000000000 0.66666666666667 178.490 > 1 41 Hf 0.00000000000000 0.50000000000000 0.66666666666667 178.490 > 1 42 Hf 0.25000000000000 0.50000000000000 0.66666666666667 178.490 > 1 43 Hf 0.50000000000000 0.50000000000000 0.66666666666667 178.490 > 1 44 Hf 0.75000000000000 0.50000000000000 0.66666666666667 178.490 > 1 45 Hf 0.00000000000000 0.75000000000000 0.66666666666667 178.490 > 1 46 Hf 0.25000000000000 0.75000000000000 0.66666666666667 178.490 > 1 47 Hf 0.50000000000000 0.75000000000000 0.66666666666667 178.490 > 1 48 Hf 0.75000000000000 0.75000000000000 0.66666666666667 178.490 > 1 49 S 0.16666666666667 0.08333333333333 0.08149711137923 32.065 > 49 50 S 0.41666666666667 0.08333333333333 0.08149711137923 32.065 > 49 51 S 0.66666666666667 0.08333333333333 0.08149711137923 32.065 > 49 52 S 0.91666666666667 0.08333333333333 0.08149711137923 32.065 > 49 53 S 0.16666666666667 0.33333333333333 0.08149711137923 32.065 > 49 54 S 0.41666666666667 0.33333333333333 0.08149711137923 32.065 > 49 55 S 0.66666666666667 0.33333333333333 0.08149711137923 32.065 > 49 56 S 0.91666666666667 0.33333333333333 0.08149711137923 32.065 > 49 57 S 0.16666666666667 0.58333333333333 0.08149711137923 32.065 > 49 58 S 0.41666666666667 0.58333333333333 0.08149711137923 32.065 > 49 59 S 0.66666666666667 0.58333333333333 0.08149711137923 32.065 > 49 60 S 0.91666666666667 0.58333333333333 0.08149711137923 32.065 > 49 61 S 0.16666666666667 0.83333333333333 0.08149711137923 32.065 > 49 62 S 0.41666666666667 0.83333333333333 0.08149711137923 32.065 > 49 63 S 0.66666666666667 0.83333333333333 0.08149711137923 32.065 > 49 64 S 0.91666666666667 0.83333333333333 0.08149711137923 32.065 > 49 65 S 0.16666666666667 0.08333333333333 0.41483044471257 32.065 > 49 66 S 0.41666666666667 0.08333333333333 0.41483044471257 32.065 > 49 67 S 0.66666666666667 0.08333333333333 0.41483044471257 32.065 > 49 68 S 0.91666666666667 0.08333333333333 0.41483044471257 32.065 > 49 69 S 0.16666666666667 0.33333333333333 0.41483044471257 32.065 > 49 70 S 0.41666666666667 0.33333333333333 0.41483044471257 32.065 > 49 71 S 0.66666666666667 0.33333333333333 0.41483044471257 32.065 > 49 72 S 0.91666666666667 0.33333333333333 0.41483044471257 32.065 > 49 73 S 0.16666666666667 0.58333333333333 0.41483044471257 32.065 > 49 74 S 0.41666666666667 0.58333333333333 0.41483044471257 32.065 > 49 75 S 0.66666666666667 0.58333333333333 0.41483044471257 32.065 > 49 76 S 0.91666666666667 0.58333333333333 0.41483044471257 32.065 > 49 77 S 0.16666666666667 0.83333333333333 0.41483044471257 32.065 > 49 78 S 0.41666666666667 0.83333333333333 0.41483044471257 32.065 > 49 79 S 0.66666666666667 0.83333333333333 0.41483044471257 32.065 > 49 80 S 0.91666666666667 0.83333333333333 0.41483044471257 32.065 > 49 81 S 0.16666666666667 0.08333333333333 0.74816377804590 32.065 > 49 82 S 0.41666666666667 0.08333333333333 0.74816377804590 32.065 > 49 83 S 0.66666666666667 0.08333333333333 0.74816377804590 32.065 > 49 84 S 0.91666666666667 0.08333333333333 0.74816377804590 32.065 > 49 85 S 0.16666666666667 0.33333333333333 0.74816377804590 32.065 > 49 86 S 0.41666666666667 0.33333333333333 0.74816377804590 32.065 > 49 87 S 0.66666666666667 0.33333333333333 0.74816377804590 32.065 > 49 88 S 0.91666666666667 0.33333333333333 0.74816377804590 32.065 > 49 89 S 0.16666666666667 0.58333333333333 0.74816377804590 32.065 > 49 90 S 0.41666666666667 0.58333333333333 0.74816377804590 32.065 > 49 91 S 0.66666666666667 0.58333333333333 0.74816377804590 32.065 > 49 92 S 0.91666666666667 0.58333333333333 0.74816377804590 32.065 > 49 93 S 0.16666666666667 0.83333333333333 0.74816377804590 32.065 > 49 94 S 0.41666666666667 0.83333333333333 0.74816377804590 32.065 > 49 95 S 0.66666666666667 0.83333333333333 0.74816377804590 32.065 > 49 96 S 0.91666666666667 0.83333333333333 0.74816377804590 32.065 > 49 97 S 0.08333333333333 0.16666666666667 0.25183622195410 32.065 > 97 98 S 0.33333333333333 0.16666666666667 0.25183622195410 32.065 > 97 99 S 0.58333333333333 0.16666666666667 0.25183622195410 32.065 > 97 100 S 0.83333333333333 0.16666666666667 0.25183622195410 32.065 > 97 101 S 0.08333333333333 0.41666666666667 0.25183622195410 32.065 > 97 102 S 0.33333333333333 0.41666666666667 0.25183622195410 32.065 > 97 103 S 0.58333333333333 0.41666666666667 0.25183622195410 32.065 > 97 104 S 0.83333333333333 0.41666666666667 0.25183622195410 32.065 > 97 105 S 0.08333333333333 0.66666666666667 0.25183622195410 32.065 > 97 106 S 0.33333333333333 0.66666666666667 0.25183622195410 32.065 > 97 107 S 0.58333333333333 0.66666666666667 0.25183622195410 32.065 > 97 108 S 0.83333333333333 0.66666666666667 0.25183622195410 32.065 > 97 109 S 0.08333333333333 0.91666666666667 0.25183622195410 32.065 > 97 110 S 0.33333333333333 0.91666666666667 0.25183622195410 32.065 > 97 111 S 0.58333333333333 0.91666666666667 0.25183622195410 32.065 > 97 112 S 0.83333333333333 0.91666666666667 0.25183622195410 32.065 > 97 113 S 0.08333333333333 0.16666666666667 0.58516955528743 32.065 > 97 114 S 0.33333333333333 0.16666666666667 0.58516955528743 32.065 > 97 115 S 0.58333333333333 0.16666666666667 0.58516955528743 32.065 > 97 116 S 0.83333333333333 0.16666666666667 0.58516955528743 32.065 > 97 117 S 0.08333333333333 0.41666666666667 0.58516955528743 32.065 > 97 118 S 0.33333333333333 0.41666666666667 0.58516955528743 32.065 > 97 119 S 0.58333333333333 0.41666666666667 0.58516955528743 32.065 > 97 120 S 0.83333333333333 0.41666666666667 0.58516955528743 32.065 > 97 121 S 0.08333333333333 0.66666666666667 0.58516955528743 32.065 > 97 122 S 0.33333333333333 0.66666666666667 0.58516955528743 32.065 > 97 123 S 0.58333333333333 0.66666666666667 0.58516955528743 32.065 > 97 124 S 0.83333333333333 0.66666666666667 0.58516955528743 32.065 > 97 125 S 0.08333333333333 0.91666666666667 0.58516955528743 32.065 > 97 126 S 0.33333333333333 0.91666666666667 0.58516955528743 32.065 > 97 127 S 0.58333333333333 0.91666666666667 0.58516955528743 32.065 > 97 128 S 0.83333333333333 0.91666666666667 0.58516955528743 32.065 > 97 129 S 0.08333333333333 0.16666666666667 0.91850288862077 32.065 > 97 130 S 0.33333333333333 0.16666666666667 0.91850288862077 32.065 > 97 131 S 0.58333333333333 0.16666666666667 0.91850288862077 32.065 > 97 132 S 0.83333333333333 0.16666666666667 0.91850288862077 32.065 > 97 133 S 0.08333333333333 0.41666666666667 0.91850288862077 32.065 > 97 134 S 0.33333333333333 0.41666666666667 0.91850288862077 32.065 > 97 135 S 0.58333333333333 0.41666666666667 0.91850288862077 32.065 > 97 136 S 0.83333333333333 0.41666666666667 0.91850288862077 32.065 > 97 137 S 0.08333333333333 0.66666666666667 0.91850288862077 32.065 > 97 138 S 0.33333333333333 0.66666666666667 0.91850288862077 32.065 > 97 139 S 0.58333333333333 0.66666666666667 0.91850288862077 32.065 > 97 140 S 0.83333333333333 0.66666666666667 0.91850288862077 32.065 > 97 141 S 0.08333333333333 0.91666666666667 0.91850288862077 32.065 > 97 142 S 0.33333333333333 0.91666666666667 0.91850288862077 32.065 > 97 143 S 0.58333333333333 0.91666666666667 0.91850288862077 32.065 > 97 144 S 0.83333333333333 0.91666666666667 0.91850288862077 32.065 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1443875 0.0000000 0.0000000 0.0000000 13.1443875 0.0000000 0.0000000 0.0000000 5.4840030 -------------------------- Born effective charges -------------------------- 1 Hf 7.6639623 0.0000000 0.0000000 0.0000000 7.6639623 0.0000000 0.0000000 0.0000000 1.9447320 2 S -3.8319812 0.0000000 0.0000000 0.0000000 -3.8319812 0.0000000 0.0000000 0.0000000 -0.9723660 3 S -3.8319812 0.0000000 0.0000000 0.0000000 -3.8319812 0.0000000 0.0000000 0.0000000 -0.9723660 ---------------------------------------------------------------------------- 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: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:50:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:50:29]------------------------- 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 3.591398690965011 0.000000000000000 0.000000000000000 b -1.795699345482506 3.110242501493878 0.000000000000000 c 0.000000000000000 0.000000000000000 5.908524640000000 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 2 S 0.66666666666667 0.33333333333333 0.24449133413770 32.065 3 S 0.33333333333333 0.66666666666667 0.75550866586230 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.365594763860043 0.000000000000000 0.000000000000000 b -7.182797381930024 12.440970005975512 0.000000000000000 c 0.000000000000000 0.000000000000000 17.725573920000002 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.25000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 4 Hf 0.75000000000000 0.00000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.25000000000000 0.00000000000000 178.490 > 1 6 Hf 0.25000000000000 0.25000000000000 0.00000000000000 178.490 > 1 7 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 1 8 Hf 0.75000000000000 0.25000000000000 0.00000000000000 178.490 > 1 9 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 10 Hf 0.25000000000000 0.50000000000000 0.00000000000000 178.490 > 1 11 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 12 Hf 0.75000000000000 0.50000000000000 0.00000000000000 178.490 > 1 13 Hf 0.00000000000000 0.75000000000000 0.00000000000000 178.490 > 1 14 Hf 0.25000000000000 0.75000000000000 0.00000000000000 178.490 > 1 15 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 1 16 Hf 0.75000000000000 0.75000000000000 0.00000000000000 178.490 > 1 17 Hf 0.00000000000000 0.00000000000000 0.33333333333333 178.490 > 1 18 Hf 0.25000000000000 0.00000000000000 0.33333333333333 178.490 > 1 19 Hf 0.50000000000000 0.00000000000000 0.33333333333333 178.490 > 1 20 Hf 0.75000000000000 0.00000000000000 0.33333333333333 178.490 > 1 21 Hf 0.00000000000000 0.25000000000000 0.33333333333333 178.490 > 1 22 Hf 0.25000000000000 0.25000000000000 0.33333333333333 178.490 > 1 23 Hf 0.50000000000000 0.25000000000000 0.33333333333333 178.490 > 1 24 Hf 0.75000000000000 0.25000000000000 0.33333333333333 178.490 > 1 25 Hf 0.00000000000000 0.50000000000000 0.33333333333333 178.490 > 1 26 Hf 0.25000000000000 0.50000000000000 0.33333333333333 178.490 > 1 27 Hf 0.50000000000000 0.50000000000000 0.33333333333333 178.490 > 1 28 Hf 0.75000000000000 0.50000000000000 0.33333333333333 178.490 > 1 29 Hf 0.00000000000000 0.75000000000000 0.33333333333333 178.490 > 1 30 Hf 0.25000000000000 0.75000000000000 0.33333333333333 178.490 > 1 31 Hf 0.50000000000000 0.75000000000000 0.33333333333333 178.490 > 1 32 Hf 0.75000000000000 0.75000000000000 0.33333333333333 178.490 > 1 33 Hf 0.00000000000000 0.00000000000000 0.66666666666667 178.490 > 1 34 Hf 0.25000000000000 0.00000000000000 0.66666666666667 178.490 > 1 35 Hf 0.50000000000000 0.00000000000000 0.66666666666667 178.490 > 1 36 Hf 0.75000000000000 0.00000000000000 0.66666666666667 178.490 > 1 37 Hf 0.00000000000000 0.25000000000000 0.66666666666667 178.490 > 1 38 Hf 0.25000000000000 0.25000000000000 0.66666666666667 178.490 > 1 39 Hf 0.50000000000000 0.25000000000000 0.66666666666667 178.490 > 1 40 Hf 0.75000000000000 0.25000000000000 0.66666666666667 178.490 > 1 41 Hf 0.00000000000000 0.50000000000000 0.66666666666667 178.490 > 1 42 Hf 0.25000000000000 0.50000000000000 0.66666666666667 178.490 > 1 43 Hf 0.50000000000000 0.50000000000000 0.66666666666667 178.490 > 1 44 Hf 0.75000000000000 0.50000000000000 0.66666666666667 178.490 > 1 45 Hf 0.00000000000000 0.75000000000000 0.66666666666667 178.490 > 1 46 Hf 0.25000000000000 0.75000000000000 0.66666666666667 178.490 > 1 47 Hf 0.50000000000000 0.75000000000000 0.66666666666667 178.490 > 1 48 Hf 0.75000000000000 0.75000000000000 0.66666666666667 178.490 > 1 49 S 0.16666666666667 0.08333333333333 0.08149711137923 32.065 > 49 50 S 0.41666666666667 0.08333333333333 0.08149711137923 32.065 > 49 51 S 0.66666666666667 0.08333333333333 0.08149711137923 32.065 > 49 52 S 0.91666666666667 0.08333333333333 0.08149711137923 32.065 > 49 53 S 0.16666666666667 0.33333333333333 0.08149711137923 32.065 > 49 54 S 0.41666666666667 0.33333333333333 0.08149711137923 32.065 > 49 55 S 0.66666666666667 0.33333333333333 0.08149711137923 32.065 > 49 56 S 0.91666666666667 0.33333333333333 0.08149711137923 32.065 > 49 57 S 0.16666666666667 0.58333333333333 0.08149711137923 32.065 > 49 58 S 0.41666666666667 0.58333333333333 0.08149711137923 32.065 > 49 59 S 0.66666666666667 0.58333333333333 0.08149711137923 32.065 > 49 60 S 0.91666666666667 0.58333333333333 0.08149711137923 32.065 > 49 61 S 0.16666666666667 0.83333333333333 0.08149711137923 32.065 > 49 62 S 0.41666666666667 0.83333333333333 0.08149711137923 32.065 > 49 63 S 0.66666666666667 0.83333333333333 0.08149711137923 32.065 > 49 64 S 0.91666666666667 0.83333333333333 0.08149711137923 32.065 > 49 65 S 0.16666666666667 0.08333333333333 0.41483044471257 32.065 > 49 66 S 0.41666666666667 0.08333333333333 0.41483044471257 32.065 > 49 67 S 0.66666666666667 0.08333333333333 0.41483044471257 32.065 > 49 68 S 0.91666666666667 0.08333333333333 0.41483044471257 32.065 > 49 69 S 0.16666666666667 0.33333333333333 0.41483044471257 32.065 > 49 70 S 0.41666666666667 0.33333333333333 0.41483044471257 32.065 > 49 71 S 0.66666666666667 0.33333333333333 0.41483044471257 32.065 > 49 72 S 0.91666666666667 0.33333333333333 0.41483044471257 32.065 > 49 73 S 0.16666666666667 0.58333333333333 0.41483044471257 32.065 > 49 74 S 0.41666666666667 0.58333333333333 0.41483044471257 32.065 > 49 75 S 0.66666666666667 0.58333333333333 0.41483044471257 32.065 > 49 76 S 0.91666666666667 0.58333333333333 0.41483044471257 32.065 > 49 77 S 0.16666666666667 0.83333333333333 0.41483044471257 32.065 > 49 78 S 0.41666666666667 0.83333333333333 0.41483044471257 32.065 > 49 79 S 0.66666666666667 0.83333333333333 0.41483044471257 32.065 > 49 80 S 0.91666666666667 0.83333333333333 0.41483044471257 32.065 > 49 81 S 0.16666666666667 0.08333333333333 0.74816377804590 32.065 > 49 82 S 0.41666666666667 0.08333333333333 0.74816377804590 32.065 > 49 83 S 0.66666666666667 0.08333333333333 0.74816377804590 32.065 > 49 84 S 0.91666666666667 0.08333333333333 0.74816377804590 32.065 > 49 85 S 0.16666666666667 0.33333333333333 0.74816377804590 32.065 > 49 86 S 0.41666666666667 0.33333333333333 0.74816377804590 32.065 > 49 87 S 0.66666666666667 0.33333333333333 0.74816377804590 32.065 > 49 88 S 0.91666666666667 0.33333333333333 0.74816377804590 32.065 > 49 89 S 0.16666666666667 0.58333333333333 0.74816377804590 32.065 > 49 90 S 0.41666666666667 0.58333333333333 0.74816377804590 32.065 > 49 91 S 0.66666666666667 0.58333333333333 0.74816377804590 32.065 > 49 92 S 0.91666666666667 0.58333333333333 0.74816377804590 32.065 > 49 93 S 0.16666666666667 0.83333333333333 0.74816377804590 32.065 > 49 94 S 0.41666666666667 0.83333333333333 0.74816377804590 32.065 > 49 95 S 0.66666666666667 0.83333333333333 0.74816377804590 32.065 > 49 96 S 0.91666666666667 0.83333333333333 0.74816377804590 32.065 > 49 97 S 0.08333333333333 0.16666666666667 0.25183622195410 32.065 > 97 98 S 0.33333333333333 0.16666666666667 0.25183622195410 32.065 > 97 99 S 0.58333333333333 0.16666666666667 0.25183622195410 32.065 > 97 100 S 0.83333333333333 0.16666666666667 0.25183622195410 32.065 > 97 101 S 0.08333333333333 0.41666666666667 0.25183622195410 32.065 > 97 102 S 0.33333333333333 0.41666666666667 0.25183622195410 32.065 > 97 103 S 0.58333333333333 0.41666666666667 0.25183622195410 32.065 > 97 104 S 0.83333333333333 0.41666666666667 0.25183622195410 32.065 > 97 105 S 0.08333333333333 0.66666666666667 0.25183622195410 32.065 > 97 106 S 0.33333333333333 0.66666666666667 0.25183622195410 32.065 > 97 107 S 0.58333333333333 0.66666666666667 0.25183622195410 32.065 > 97 108 S 0.83333333333333 0.66666666666667 0.25183622195410 32.065 > 97 109 S 0.08333333333333 0.91666666666667 0.25183622195410 32.065 > 97 110 S 0.33333333333333 0.91666666666667 0.25183622195410 32.065 > 97 111 S 0.58333333333333 0.91666666666667 0.25183622195410 32.065 > 97 112 S 0.83333333333333 0.91666666666667 0.25183622195410 32.065 > 97 113 S 0.08333333333333 0.16666666666667 0.58516955528743 32.065 > 97 114 S 0.33333333333333 0.16666666666667 0.58516955528743 32.065 > 97 115 S 0.58333333333333 0.16666666666667 0.58516955528743 32.065 > 97 116 S 0.83333333333333 0.16666666666667 0.58516955528743 32.065 > 97 117 S 0.08333333333333 0.41666666666667 0.58516955528743 32.065 > 97 118 S 0.33333333333333 0.41666666666667 0.58516955528743 32.065 > 97 119 S 0.58333333333333 0.41666666666667 0.58516955528743 32.065 > 97 120 S 0.83333333333333 0.41666666666667 0.58516955528743 32.065 > 97 121 S 0.08333333333333 0.66666666666667 0.58516955528743 32.065 > 97 122 S 0.33333333333333 0.66666666666667 0.58516955528743 32.065 > 97 123 S 0.58333333333333 0.66666666666667 0.58516955528743 32.065 > 97 124 S 0.83333333333333 0.66666666666667 0.58516955528743 32.065 > 97 125 S 0.08333333333333 0.91666666666667 0.58516955528743 32.065 > 97 126 S 0.33333333333333 0.91666666666667 0.58516955528743 32.065 > 97 127 S 0.58333333333333 0.91666666666667 0.58516955528743 32.065 > 97 128 S 0.83333333333333 0.91666666666667 0.58516955528743 32.065 > 97 129 S 0.08333333333333 0.16666666666667 0.91850288862077 32.065 > 97 130 S 0.33333333333333 0.16666666666667 0.91850288862077 32.065 > 97 131 S 0.58333333333333 0.16666666666667 0.91850288862077 32.065 > 97 132 S 0.83333333333333 0.16666666666667 0.91850288862077 32.065 > 97 133 S 0.08333333333333 0.41666666666667 0.91850288862077 32.065 > 97 134 S 0.33333333333333 0.41666666666667 0.91850288862077 32.065 > 97 135 S 0.58333333333333 0.41666666666667 0.91850288862077 32.065 > 97 136 S 0.83333333333333 0.41666666666667 0.91850288862077 32.065 > 97 137 S 0.08333333333333 0.66666666666667 0.91850288862077 32.065 > 97 138 S 0.33333333333333 0.66666666666667 0.91850288862077 32.065 > 97 139 S 0.58333333333333 0.66666666666667 0.91850288862077 32.065 > 97 140 S 0.83333333333333 0.66666666666667 0.91850288862077 32.065 > 97 141 S 0.08333333333333 0.91666666666667 0.91850288862077 32.065 > 97 142 S 0.33333333333333 0.91666666666667 0.91850288862077 32.065 > 97 143 S 0.58333333333333 0.91666666666667 0.91850288862077 32.065 > 97 144 S 0.83333333333333 0.91666666666667 0.91850288862077 32.065 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.1443875 0.0000000 0.0000000 0.0000000 13.1443875 0.0000000 0.0000000 0.0000000 5.4840030 -------------------------- Born effective charges -------------------------- 1 Hf 7.6639623 0.0000000 0.0000000 0.0000000 7.6639623 0.0000000 0.0000000 0.0000000 1.9447320 2 S -3.8319812 0.0000000 0.0000000 0.0000000 -3.8319812 0.0000000 0.0000000 0.0000000 -0.9723660 3 S -3.8319812 0.0000000 0.0000000 0.0000000 -3.8319812 0.0000000 0.0000000 0.0000000 -0.9723660 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.03, Number of G-points: 313, Lambda: 0.35 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/213) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 213 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 4.534 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 9.756 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/213) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 13.913 8.032 -0.087) 16.065 0.670 ( 26.871 15.514 -0.766) 31.037 1.061 ( 43.921 25.358 0.527) 50.718 4.640 ( 8.976 5.182 -0.081) 10.365 7.752 ( -2.209 -1.275 -0.089) 2.552 7.763 ( -1.288 -0.743 -0.600) 1.603 9.144 ( -2.459 -1.419 21.561) 21.748 9.184 ( 1.463 0.845 -20.880) 20.948 9.731 ( -2.077 -1.199 0.004) 2.399 ======================= Grid point 2 (3/213) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 13.067 7.544 0.191) 15.089 1.217 ( 20.094 11.601 -0.478) 23.208 2.004 ( 36.812 21.253 0.248) 42.507 4.930 ( 15.227 8.791 -0.279) 17.584 7.683 ( -3.472 -2.004 -0.024) 4.009 7.717 ( -2.718 -1.569 0.620) 3.199 9.060 ( -4.689 -2.707 12.482) 13.606 9.238 ( 3.324 1.919 -12.845) 13.406 9.664 ( -3.501 -2.021 0.035) 4.043 ======================= Grid point 3 (4/213) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 12.251 7.073 0.038) 14.146 1.608 ( 13.898 8.024 -0.283) 16.050 2.758 ( 28.201 16.282 -0.157) 32.564 5.301 ( 15.739 9.087 -0.561) 18.182 7.605 ( -2.863 -1.653 0.282) 3.318 7.637 ( -4.115 -2.376 0.657) 4.797 8.933 ( -6.090 -3.516 7.878) 10.560 9.342 ( 5.436 3.138 -8.633) 10.673 9.577 ( -3.648 -2.106 0.155) 4.216 ======================= Grid point 4 (5/213) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 11.253 6.497 -1.035) 13.035 1.882 ( 10.177 5.875 -0.363) 11.757 3.326 ( 21.231 12.258 -0.609) 24.523 5.622 ( 11.489 6.633 -0.490) 13.275 7.542 ( -3.530 -2.038 -1.575) 4.370 7.561 ( -0.939 -0.542 0.529) 1.206 8.791 ( -5.868 -3.388 3.782) 7.760 9.410 ( -2.133 -1.232 -2.726) 3.674 9.567 ( 4.968 2.868 -0.267) 5.743 ======================= Grid point 5 (6/213) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 8.939 5.161 -2.175) 10.548 2.094 ( 8.247 4.761 -0.594) 9.541 3.764 ( 16.913 9.764 -0.873) 19.548 5.836 ( 7.359 4.249 0.252) 8.502 7.497 ( 0.008 0.005 -3.895) 3.895 7.551 ( -0.344 -0.199 0.277) 0.484 8.668 ( -4.631 -2.674 1.376) 5.522 9.318 ( -4.545 -2.624 -1.231) 5.391 9.713 ( 5.999 3.463 2.127) 7.246 ======================= Grid point 6 (7/213) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 5.062 2.922 -2.281) 6.274 2.267 ( 6.570 3.793 -0.656) 7.615 4.116 ( 13.278 7.666 -0.795) 15.352 5.984 ( 5.618 3.243 1.011) 6.565 7.529 ( -1.721 -0.994 -0.216) 1.999 7.550 ( 4.382 2.530 -4.750) 6.940 8.572 ( -3.871 -2.235 0.813) 4.543 9.220 ( -3.659 -2.113 -0.976) 4.336 9.819 ( 2.991 1.727 3.092) 4.635 ======================= Grid point 7 (8/213) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 1.648 0.952 -1.372) 2.346 2.390 ( 3.858 2.227 -0.412) 4.473 4.365 ( 7.739 4.468 -0.454) 8.948 6.097 ( 3.891 2.246 0.934) 4.589 7.478 ( -2.247 -1.297 -0.361) 2.619 7.674 ( 5.397 3.116 -3.563) 7.179 8.486 ( -3.343 -1.930 0.933) 3.971 9.156 ( -1.803 -1.041 -0.610) 2.170 9.857 ( 0.605 0.349 2.055) 2.171 ======================= Grid point 8 (9/213) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 298 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 0.000 -0.000) 0.000 4.458 ( 0.000 0.000 -0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 -0.000) 0.000 7.748 ( -0.000 -0.000 -0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 9.136 ( -0.000 -0.000 -0.000) 0.000 9.862 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 18 (10/213) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 7.496 12.983 0.000) 14.992 1.106 ( 13.365 23.149 0.000) 26.730 1.755 ( 22.071 38.228 0.000) 44.142 4.856 ( 9.084 15.735 0.000) 18.169 7.703 ( -1.866 -3.232 0.000) 3.733 7.730 ( -1.532 -2.653 0.000) 3.064 9.098 ( -1.940 -3.360 0.000) 3.880 9.204 ( 0.838 1.452 0.000) 1.677 9.685 ( -1.856 -3.215 0.000) 3.712 ======================= Grid point 19 (11/213) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 9.833 10.131 0.098) 14.119 1.522 ( 10.986 16.763 -0.157) 20.043 2.491 ( 24.336 25.532 -0.014) 35.272 5.233 ( 11.773 20.670 -0.271) 23.789 7.630 ( -2.688 -2.938 0.032) 3.982 7.661 ( -2.406 -3.939 0.601) 4.655 9.007 ( -5.095 -2.575 6.715) 8.814 9.254 ( 4.553 -0.312 -7.173) 8.502 9.608 ( -2.959 -3.499 0.049) 4.583 ======================= Grid point 20 (12/213) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 10.314 8.453 -0.410) 13.342 1.832 ( 7.598 13.565 -0.187) 15.549 3.099 ( 20.916 17.242 -0.353) 27.109 5.629 ( 7.371 22.725 -0.551) 23.897 7.552 ( -2.605 -3.759 -0.134) 4.575 7.586 ( -1.800 -2.196 0.187) 2.846 8.877 ( -6.846 -1.792 4.966) 8.645 9.351 ( 6.768 -2.214 -5.072) 8.742 9.528 ( -1.347 -2.770 0.205) 3.087 ======================= Grid point 21 (13/213) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 9.409 6.668 -1.514) 11.631 2.074 ( 5.209 13.005 -0.365) 14.014 3.578 ( 17.224 12.773 -0.703) 21.454 5.923 ( 0.342 22.384 -0.285) 22.388 7.480 ( -0.772 -3.366 -1.941) 3.962 7.561 ( -0.215 -0.057 -0.146) 0.266 8.745 ( -6.443 -1.050 2.222) 6.896 9.349 ( -2.363 -4.363 -1.619) 5.219 9.588 ( 8.923 -0.972 0.907) 9.022 ======================= Grid point 22 (14/213) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 6.751 4.027 -2.123) 8.142 2.280 ( 3.020 13.630 -0.539) 13.971 3.965 ( 14.154 10.124 -0.809) 17.421 6.107 ( -3.905 21.531 0.550) 21.890 7.473 ( 2.800 -1.879 -2.787) 4.375 7.562 ( -0.215 0.980 -1.346) 1.679 8.635 ( -5.320 -0.637 0.989) 5.448 9.252 ( -3.271 -3.895 -1.078) 5.199 9.731 ( 7.704 -1.070 2.647) 8.216 ======================= Grid point 23 (15/213) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 3.288 1.402 -1.714) 3.964 2.447 ( -0.045 13.847 -0.476) 13.855 4.266 ( 10.070 6.932 -0.610) 12.240 6.235 ( -5.532 20.469 1.022) 21.228 7.489 ( -0.093 -2.055 -0.728) 2.182 7.609 ( 4.366 2.490 -3.780) 6.289 8.542 ( -4.718 -0.674 0.990) 4.868 9.170 ( -1.991 -2.782 -0.815) 3.517 9.821 ( 3.750 -0.942 2.508) 4.609 ======================= Grid point 24 (16/213) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 0.940 -0.070 -0.637) 1.138 2.545 ( -4.314 12.660 -0.183) 13.376 4.437 ( 3.743 2.493 -0.222) 4.502 6.317 ( -7.951 18.430 0.520) 20.078 7.456 ( -1.092 -0.681 -0.265) 1.314 7.712 ( 3.941 0.427 -1.879) 4.387 8.467 ( -2.964 0.267 0.658) 3.048 9.130 ( -0.210 -1.560 -0.321) 1.606 9.851 ( 1.030 -0.654 0.985) 1.568 ======================= Grid point 35 (17/213) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 6.591 11.415 0.000) 13.181 1.845 ( 8.677 15.029 0.000) 17.354 2.993 ( 13.832 23.958 0.000) 27.664 5.702 ( 14.029 24.300 0.000) 28.059 7.567 ( -2.846 -4.929 0.000) 5.691 7.577 ( -1.366 -2.366 0.000) 2.732 8.951 ( -1.892 -3.277 0.000) 3.784 9.244 ( 0.097 0.169 0.000) 0.195 9.530 ( -2.311 -4.003 0.000) 4.622 ======================= Grid point 36 (18/213) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 7.571 9.048 -0.531) 11.809 2.129 ( 6.494 15.611 -0.086) 16.908 3.445 ( 14.367 17.147 -0.286) 22.372 6.148 ( 6.368 26.970 -0.346) 27.713 7.471 ( -2.431 -3.939 -0.541) 4.661 7.549 ( 0.327 -1.354 0.033) 1.394 8.864 ( -6.302 0.291 2.041) 6.630 9.272 ( 4.537 -4.969 -1.832) 6.973 9.470 ( 0.831 -2.665 0.317) 2.809 ======================= Grid point 37 (19/213) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 6.512 5.962 -1.266) 8.919 2.389 ( 4.081 17.876 -0.210) 18.337 3.838 ( 13.326 12.937 -0.555) 18.581 6.450 ( -3.094 27.872 -0.107) 28.043 7.420 ( 0.522 -2.418 -1.462) 2.874 7.558 ( 1.196 -0.112 -0.690) 1.385 8.752 ( -7.400 1.765 1.288) 7.716 9.244 ( -0.811 -5.882 -1.151) 6.048 9.549 ( 9.580 -2.134 1.452) 9.922 ======================= Grid point 38 (20/213) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 4.066 2.609 -1.411) 5.033 2.624 ( 0.681 19.962 -0.261) 19.976 4.161 ( 10.837 8.983 -0.593) 14.088 6.623 ( -8.299 27.553 0.612) 28.782 7.437 ( 2.927 -1.479 -1.480) 3.598 7.583 ( 1.436 1.012 -2.082) 2.724 8.646 ( -6.879 1.903 1.117) 7.224 9.166 ( -1.520 -4.503 -0.938) 4.844 9.698 ( 8.652 -1.502 2.035) 9.014 ======================= Grid point 39 (21/213) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 1.770 0.214 -0.878) 1.988 2.798 ( -4.385 20.376 -0.167) 20.843 4.381 ( 6.421 4.130 -0.372) 7.643 6.727 ( -10.845 26.178 0.768) 28.346 7.456 ( 0.513 -1.101 -0.658) 1.381 7.643 ( 3.952 0.859 -2.399) 4.703 8.554 ( -5.819 2.237 1.058) 6.323 9.112 ( -0.312 -2.957 -0.593) 3.032 9.801 ( 4.259 -0.670 1.348) 4.517 ======================= Grid point 40 (22/213) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 0.477 -0.826 0.000) 0.954 2.865 ( -10.505 18.195 -0.000) 21.010 4.458 ( 0.282 -0.488 0.000) 0.563 6.766 ( -13.905 24.084 -0.000) 27.810 7.451 ( 0.035 -0.060 0.000) 0.069 7.691 ( 1.244 -2.155 0.000) 2.489 8.509 ( -2.471 4.279 -0.000) 4.941 9.095 ( 1.084 -1.877 0.000) 2.168 9.834 ( 0.662 -1.146 0.000) 1.324 ======================= Grid point 53 (23/213) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 4.528 7.843 0.000) 9.056 2.451 ( 9.408 16.295 0.000) 18.815 3.783 ( 9.362 16.215 0.000) 18.723 6.640 ( 11.948 20.694 0.000) 23.895 7.406 ( -1.264 -2.189 0.000) 2.527 7.538 ( 0.215 0.373 0.000) 0.430 8.866 ( -0.556 -0.963 0.000) 1.112 9.181 ( -2.089 -3.619 0.000) 4.178 9.445 ( 0.623 1.080 0.000) 1.247 ======================= Grid point 54 (24/213) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 3.410 4.042 -0.546) 5.317 2.774 ( 6.395 19.970 -0.040) 20.969 4.084 ( 9.068 11.145 -0.271) 14.370 6.960 ( 0.894 21.357 0.079) 21.375 7.391 ( 0.901 -0.317 -0.553) 1.104 7.562 ( 1.670 0.651 -0.746) 1.941 8.810 ( -6.930 3.558 0.873) 7.839 9.122 ( 0.429 -5.976 -0.770) 6.041 9.534 ( 7.634 1.375 0.810) 7.799 ======================= Grid point 55 (25/213) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 1.799 0.903 -0.613) 2.104 3.057 ( 0.911 22.586 -0.003) 22.605 4.307 ( 6.845 4.941 -0.344) 8.449 7.126 ( -5.474 20.801 0.546) 21.516 7.419 ( 2.036 -0.192 -0.712) 2.166 7.603 ( 2.069 0.970 -1.518) 2.743 8.717 ( -8.224 5.151 1.172) 9.775 9.076 ( 0.467 -4.261 -0.797) 4.360 9.693 ( 7.754 1.282 0.936) 7.914 ======================= Grid point 56 (26/213) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.831 -0.684 -0.255) 1.106 3.233 ( -7.248 22.099 0.017) 23.257 4.417 ( 3.544 -0.808 -0.160) 3.639 7.201 ( -9.063 19.462 0.397) 21.472 7.441 ( 0.859 -0.685 -0.391) 1.166 7.647 ( 1.964 -0.261 -0.833) 2.149 8.646 ( -6.460 6.941 0.601) 9.501 9.054 ( 0.975 -2.695 -0.320) 2.884 9.799 ( 3.006 0.439 0.381) 3.062 ======================= Grid point 70 (27/213) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 0.961 1.665 0.000) 1.923 3.172 ( 10.980 19.018 0.000) 21.960 4.266 ( 3.780 6.547 0.000) 7.560 7.278 ( 5.933 10.276 0.000) 11.866 7.408 ( 1.138 1.971 0.000) 2.276 7.585 ( 0.931 1.612 0.000) 1.861 8.862 ( 0.386 0.668 0.000) 0.772 9.023 ( -1.800 -3.118 0.000) 3.601 9.615 ( 3.656 6.332 0.000) 7.311 ======================= Grid point 71 (28/213) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.405 -0.269 -0.136) 0.505 3.507 ( 2.928 21.604 0.061) 21.801 4.341 ( 2.396 -1.884 -0.131) 3.051 7.398 ( 1.459 2.971 -0.092) 3.311 7.459 ( -1.524 7.492 0.175) 7.648 7.620 ( 1.481 0.738 -0.543) 1.741 8.835 ( -5.916 5.678 0.703) 8.230 9.001 ( 1.884 -3.083 -0.531) 3.652 9.749 ( 4.445 3.921 0.193) 5.930 ======================= Grid point 72 (29/213) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.427 -0.740 0.000) 0.855 3.654 ( -10.837 18.770 -0.000) 21.674 4.343 ( 3.689 -6.389 0.000) 7.377 7.422 ( 0.574 -0.993 0.000) 1.147 7.485 ( -5.183 8.976 -0.000) 10.365 7.639 ( 0.266 -0.462 0.000) 0.533 8.808 ( -4.620 8.001 -0.000) 9.239 9.004 ( 1.392 -2.411 0.000) 2.784 9.812 ( -0.391 0.676 0.000) 0.781 ======================= Grid point 88 (30/213) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -0.167 -0.289 0.000) 0.334 3.895 ( 9.018 15.619 0.000) 18.035 4.229 ( -4.878 -8.449 0.000) 9.756 7.410 ( 0.010 0.017 0.000) 0.020 7.580 ( 1.951 3.379 0.000) 3.902 7.627 ( -0.103 -0.179 0.000) 0.207 8.915 ( 1.083 1.876 0.000) 2.166 8.960 ( -0.467 -0.809 0.000) 0.935 9.820 ( 1.311 2.271 0.000) 2.623 ======================= Grid point 271 (31/213) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 0.000 9.627) 9.627 0.216 ( 0.000 -0.000 9.627) 9.627 0.380 ( 0.000 0.000 17.052) 17.052 4.553 ( 0.000 -0.000 1.697) 1.697 4.553 ( 0.000 -0.000 1.697) 1.697 7.773 ( 0.000 -0.000 -0.433) 0.433 7.773 ( 0.000 -0.000 -0.433) 0.433 9.690 ( 0.000 0.000 -0.199) 0.199 9.750 ( 0.000 0.000 -0.474) 0.474 ======================= Grid point 272 (32/213) ======================= q-point: ( 0.06 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 8.970 5.179 12.407) 16.163 0.689 ( 25.661 14.816 2.423) 29.730 1.095 ( 42.790 24.705 2.531) 49.475 4.658 ( 8.894 5.135 1.670) 10.405 7.471 ( 43.318 25.010 -51.171) 71.557 7.745 ( -2.293 -1.324 -0.559) 2.706 7.993 ( 29.732 17.166 -26.669) 43.473 9.585 ( -7.551 -4.359 6.321) 10.769 9.722 ( -2.185 -1.262 -0.723) 2.625 ======================= Grid point 273 (33/213) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 11.119 6.420 7.756) 15.000 1.224 ( 19.900 11.489 1.107) 23.005 2.018 ( 36.037 20.806 1.086) 41.626 4.944 ( 14.926 8.618 1.492) 17.300 7.676 ( -3.324 -1.919 -0.595) 3.884 7.737 ( 1.279 0.738 0.816) 1.687 8.616 ( 18.871 10.895 -32.445) 39.084 9.379 ( -9.893 -5.712 7.333) 13.575 9.655 ( -3.478 -2.008 -0.901) 4.116 ======================= Grid point 274 (34/213) ======================= q-point: ( 0.19 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 10.270 5.929 4.462) 12.670 1.611 ( 13.686 7.901 0.558) 15.813 2.753 ( 27.319 15.773 -0.276) 31.547 5.306 ( 15.335 8.854 0.971) 17.734 7.606 ( -2.448 -1.413 -0.277) 2.840 7.676 ( -5.766 -3.329 2.787) 7.217 8.974 ( 9.309 5.374 -9.287) 14.205 9.167 ( -4.364 -2.519 -1.773) 5.342 9.571 ( -3.401 -1.964 -0.739) 3.996 ======================= Grid point 275 (35/213) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 9.003 5.198 1.050) 10.449 1.879 ( 9.826 5.673 0.036) 11.346 3.302 ( 20.588 11.887 -1.518) 23.822 5.621 ( 11.512 6.647 0.417) 13.300 7.521 ( -6.473 -3.737 -0.382) 7.484 7.570 ( -0.708 -0.409 0.247) 0.854 8.874 ( -8.218 -4.745 3.996) 10.296 9.307 ( 3.675 2.122 -6.803) 8.018 9.558 ( 5.235 3.023 -0.487) 6.065 ======================= Grid point 276 (36/213) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 7.832 4.522 -1.530) 9.173 2.083 ( 7.988 4.612 -0.421) 9.234 3.733 ( 16.859 9.734 -1.995) 19.569 5.843 ( 7.858 4.537 0.306) 9.079 7.418 ( -1.768 -1.021 -3.073) 3.690 7.560 ( -0.564 -0.325 0.485) 0.812 8.710 ( -5.791 -3.344 2.435) 7.117 9.270 ( -3.899 -2.251 -3.261) 5.559 9.753 ( 8.103 4.678 1.413) 9.463 ======================= Grid point 277 (37/213) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 5.442 3.142 -2.089) 6.622 2.253 ( 6.623 3.824 -0.588) 7.671 4.089 ( 13.666 7.890 -1.647) 15.866 6.000 ( 5.882 3.396 0.472) 6.808 7.449 ( 4.297 2.481 -4.214) 6.510 7.530 ( -2.008 -1.159 0.361) 2.346 8.599 ( -4.061 -2.344 1.672) 4.978 9.181 ( -3.340 -1.929 -2.634) 4.671 9.882 ( 2.955 1.706 2.551) 4.261 ======================= Grid point 278 (38/213) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 2.711 1.565 -1.354) 3.411 2.381 ( 4.156 2.399 -0.434) 4.818 4.349 ( 8.222 4.747 -1.025) 9.549 6.112 ( 3.446 1.989 0.385) 3.997 7.476 ( -2.181 -1.259 0.231) 2.529 7.593 ( 7.248 4.185 -3.675) 9.141 8.509 ( -3.684 -2.127 1.209) 4.422 9.126 ( -1.297 -0.749 -2.111) 2.589 9.902 ( -0.778 -0.449 1.952) 2.148 ======================= Grid point 279 (39/213) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 1.191 0.687 -0.319) 1.411 2.435 ( 0.360 0.208 -0.136) 0.437 4.451 ( 0.379 0.219 -0.570) 0.719 6.144 ( -0.921 -0.532 -0.216) 1.085 7.452 ( 0.397 0.229 0.416) 0.619 7.733 ( 3.539 2.043 -1.324) 4.296 8.444 ( -1.213 -0.700 0.365) 1.448 9.119 ( 0.560 0.323 -1.539) 1.669 9.868 ( -1.820 -1.051 0.529) 2.168 ======================= Grid point 281 (40/213) ======================= q-point: (-0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( -0.666 -0.384 0.644) 1.003 2.397 ( -3.560 -2.055 0.160) 4.114 4.366 ( -7.533 -4.349 -0.411) 8.708 6.076 ( -4.408 -2.545 -0.934) 5.175 7.490 ( 2.406 1.389 0.733) 2.873 7.730 ( -3.303 -1.907 1.444) 4.079 8.473 ( 3.308 1.910 -0.265) 3.828 9.150 ( 2.163 1.249 -1.157) 2.753 9.824 ( -2.031 -1.173 -0.927) 2.522 ======================= Grid point 282 (41/213) ======================= q-point: (-0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -4.626 -2.671 1.277) 5.492 2.278 ( -6.464 -3.732 0.356) 7.473 4.119 ( -13.258 -7.654 -0.514) 15.317 5.962 ( -5.182 -2.992 -0.961) 6.060 7.539 ( 1.362 0.786 0.662) 1.706 7.631 ( -4.169 -2.407 2.567) 5.456 8.565 ( 4.094 2.364 0.135) 4.730 9.220 ( 3.808 2.198 -1.019) 4.513 9.765 ( -3.227 -1.863 -1.727) 4.107 ======================= Grid point 283 (42/213) ======================= q-point: (-0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -9.067 -5.235 1.639) 10.597 2.105 ( -8.315 -4.801 0.427) 9.611 3.766 ( -17.011 -9.821 -0.698) 19.655 5.833 ( -6.334 -3.657 -0.064) 7.314 7.549 ( -0.219 -0.127 0.103) 0.273 7.567 ( -1.016 -0.587 2.529) 2.788 8.652 ( 3.396 1.961 -0.172) 3.925 9.321 ( 4.718 2.724 -0.973) 5.534 9.672 ( -4.708 -2.718 -1.602) 5.667 ======================= Grid point 284 (43/213) ======================= q-point: (-0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -11.232 -6.485 2.454) 13.199 1.892 ( -10.165 -5.869 0.544) 11.750 3.326 ( -21.282 -12.287 -0.634) 24.583 5.640 ( -10.802 -6.236 1.118) 12.523 7.550 ( 0.745 0.430 -0.510) 1.000 7.583 ( 2.145 1.238 2.124) 3.263 8.718 ( 2.060 1.189 -2.910) 3.758 9.428 ( 4.043 2.334 -0.824) 4.741 9.562 ( -4.026 -2.324 -0.915) 4.738 ======================= Grid point 285 (44/213) ======================= q-point: (-0.19 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -11.239 -6.489 4.444) 13.718 1.621 ( -13.584 -7.843 0.937) 15.714 2.758 ( -28.107 -16.227 -0.147) 32.455 5.328 ( -15.674 -9.049 1.792) 18.187 7.595 ( 3.054 1.763 -0.700) 3.595 7.651 ( 3.343 1.930 1.914) 4.308 8.721 ( -2.756 -1.591 -11.554) 11.984 9.450 ( -1.002 -0.579 1.693) 2.050 9.565 ( 3.691 2.131 -1.003) 4.378 ======================= Grid point 286 (45/213) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -10.792 -6.231 7.611) 14.602 1.242 ( -19.445 -11.227 1.728) 22.519 2.008 ( -36.611 -21.137 0.572) 42.279 4.954 ( -15.382 -8.881 1.910) 17.864 7.677 ( 3.644 2.104 -0.575) 4.247 7.712 ( 1.064 0.614 -0.372) 1.284 8.536 ( -14.776 -8.531 -30.159) 34.651 9.475 ( 3.473 2.005 6.027) 7.240 9.654 ( 3.599 2.078 -0.933) 4.259 ======================= Grid point 287 (46/213) ======================= q-point: (-0.06 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -8.738 -5.045 12.471) 16.042 0.716 ( -25.388 -14.658 3.312) 29.503 1.074 ( -43.086 -24.876 1.669) 49.780 4.661 ( -9.100 -5.254 1.795) 10.660 7.515 ( -44.799 -25.864 -53.327) 74.294 7.748 ( 2.230 1.287 -0.436) 2.611 7.936 ( -26.562 -15.336 -24.300) 39.131 9.595 ( 6.094 3.519 5.992) 9.243 9.723 ( 2.192 1.265 -0.691) 2.624 ======================= Grid point 289 (47/213) ======================= q-point: ( 0.06 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 6.196 10.439 8.885) 15.043 1.126 ( 12.338 23.130 1.775) 26.275 1.767 ( 22.281 37.357 1.018) 43.509 4.876 ( 8.787 15.926 1.783) 18.276 7.693 ( -1.296 -2.299 -1.347) 2.963 7.716 ( 0.802 0.937 -2.134) 2.465 8.457 ( 14.381 19.634 -37.114) 44.382 9.468 ( -6.443 -5.849 7.340) 11.384 9.675 ( -1.872 -3.289 -0.889) 3.888 ======================= Grid point 290 (48/213) ======================= q-point: ( 0.12 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 8.544 8.699 5.781) 13.495 1.532 ( 10.543 16.881 0.996) 19.928 2.491 ( 23.878 24.802 0.059) 34.428 5.247 ( 11.149 20.799 1.482) 23.645 7.625 ( -2.272 -2.966 -0.560) 3.778 7.701 ( -1.696 -4.239 2.970) 5.447 8.812 ( 13.244 7.175 -19.408) 24.568 9.271 ( -9.541 -4.066 4.304) 11.228 9.599 ( -2.814 -3.482 -0.890) 4.565 ======================= Grid point 291 (49/213) ======================= q-point: ( 0.19 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 8.314 7.176 2.671) 11.303 1.835 ( 7.164 13.635 0.472) 15.410 3.082 ( 20.260 16.722 -1.139) 26.294 5.632 ( 6.845 22.774 0.832) 23.795 7.561 ( -2.789 -3.703 0.709) 4.689 7.592 ( -3.437 -3.642 0.485) 5.031 8.965 ( -4.616 -3.413 3.008) 6.481 9.197 ( 8.008 2.361 -8.809) 12.137 9.524 ( -1.009 -2.543 -0.494) 2.780 ======================= Grid point 292 (50/213) ======================= q-point: ( 0.25 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 7.543 6.093 -0.297) 9.701 2.070 ( 4.710 13.131 -0.011) 13.950 3.548 ( 16.889 12.636 -1.933) 21.181 5.924 ( 0.568 22.509 0.366) 22.519 7.442 ( -3.535 -3.564 -1.345) 5.196 7.561 ( -0.042 -0.620 0.073) 0.626 8.800 ( -7.832 -2.354 2.899) 8.677 9.286 ( -0.354 -3.285 -4.212) 5.353 9.602 ( 10.757 0.472 0.413) 10.776 ======================= Grid point 293 (51/213) ======================= q-point: ( 0.31 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 6.127 4.474 -1.738) 7.783 2.270 ( 2.692 13.891 -0.348) 14.154 3.935 ( 14.325 10.355 -1.877) 17.775 6.118 ( -3.344 21.710 0.425) 21.970 7.404 ( 1.739 -0.368 -3.082) 3.558 7.550 ( -0.902 -0.516 -0.017) 1.039 8.666 ( -5.797 -0.939 1.890) 6.170 9.209 ( -2.923 -3.642 -2.856) 5.474 9.785 ( 8.795 -1.003 2.123) 9.103 ======================= Grid point 294 (52/213) ======================= q-point: ( 0.38 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 3.726 2.264 -1.564) 4.632 2.437 ( -0.054 14.197 -0.390) 14.203 4.245 ( 10.483 7.329 -1.263) 12.853 6.253 ( -5.529 20.469 0.577) 21.211 7.470 ( 3.052 -0.986 -1.354) 3.482 7.536 ( 1.453 2.268 -2.355) 3.578 8.568 ( -4.864 -0.687 1.417) 5.113 9.136 ( -1.620 -2.465 -2.325) 3.756 9.873 ( 3.256 -1.901 2.202) 4.366 ======================= Grid point 295 (53/213) ======================= q-point: ( 0.44 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 1.880 0.682 -0.759) 2.139 2.540 ( -4.104 12.964 -0.202) 13.599 4.427 ( 4.111 2.874 -0.656) 5.059 6.326 ( -8.751 18.130 0.291) 20.133 7.455 ( -0.664 -0.620 0.181) 0.926 7.662 ( 6.414 2.251 -2.600) 7.278 8.483 ( -3.841 -0.280 0.820) 3.937 9.107 ( 0.304 -1.134 -1.729) 2.090 9.875 ( -0.371 -1.817 1.150) 2.182 ======================= Grid point 296 (54/213) ======================= q-point: (-0.50 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 0.679 -0.370 0.159) 0.789 2.547 ( -8.516 10.243 0.059) 13.321 4.436 ( -3.817 -1.751 -0.358) 4.214 6.306 ( -12.894 15.822 -0.443) 20.416 7.465 ( 1.557 0.843 0.544) 1.852 7.734 ( 0.753 -1.817 0.098) 1.970 8.458 ( 0.432 2.150 -0.159) 2.199 9.119 ( 1.876 -0.244 -1.233) 2.258 9.838 ( -1.570 -2.003 -0.239) 2.556 ======================= Grid point 297 (55/213) ======================= q-point: (-0.44 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -2.004 -2.045 0.934) 3.012 2.455 ( -11.733 6.978 0.287) 13.654 4.268 ( -10.979 -5.237 -0.412) 12.171 6.214 ( -15.125 15.327 -0.861) 21.551 7.505 ( 2.047 -0.427 0.818) 2.246 7.673 ( -3.360 -3.137 1.915) 4.980 8.528 ( 3.366 3.675 -0.240) 4.989 9.168 ( 3.592 0.502 -1.014) 3.766 9.778 ( -2.126 -3.746 -1.293) 4.497 ======================= Grid point 298 (56/213) ======================= q-point: (-0.38 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -6.532 -4.133 1.372) 7.850 2.291 ( -13.245 4.078 0.411) 13.865 3.967 ( -15.872 -7.415 -0.691) 17.532 6.097 ( -16.070 15.039 -0.356) 22.012 7.511 ( 1.120 -3.202 1.108) 3.569 7.600 ( -2.251 -0.809 1.691) 2.930 8.625 ( 3.075 3.835 -0.012) 4.916 9.252 ( 5.114 0.931 -0.993) 5.292 9.685 ( -2.726 -6.371 -1.526) 7.095 ======================= Grid point 299 (57/213) ======================= q-point: (-0.31 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -10.410 -5.191 1.838) 11.777 2.084 ( -13.865 1.879 0.490) 14.001 3.576 ( -19.648 -8.865 -0.879) 21.573 5.935 ( -18.863 11.688 0.773) 22.204 7.512 ( 2.463 -1.927 0.950) 3.268 7.571 ( -0.267 -0.463 0.873) 1.024 8.709 ( 1.994 3.956 -1.146) 4.576 9.355 ( 5.523 0.186 -0.993) 5.615 9.566 ( -2.351 -7.228 -1.053) 7.673 ======================= Grid point 300 (58/213) ======================= q-point: (-0.25 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -11.848 -4.569 3.197) 13.095 1.842 ( -15.380 0.203 0.719) 15.398 3.096 ( -25.183 -9.760 -0.650) 27.016 5.653 ( -23.151 5.075 1.638) 23.758 7.554 ( 2.903 0.485 -0.391) 2.969 7.598 ( 3.757 0.005 1.706) 4.126 8.763 ( -0.845 3.544 -5.694) 6.760 9.403 ( 2.063 -6.243 -0.064) 6.575 9.516 ( 2.927 -0.317 -0.837) 3.061 ======================= Grid point 301 (59/213) ======================= q-point: (-0.19 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -12.104 -2.793 5.689) 13.663 1.537 ( -19.583 -1.207 1.205) 19.657 2.491 ( -33.908 -8.331 0.008) 34.917 5.257 ( -23.807 -0.183 1.882) 23.882 7.622 ( 3.915 0.830 -0.766) 4.075 7.679 ( 3.909 1.076 2.123) 4.576 8.714 ( -8.848 1.677 -17.919) 20.055 9.388 ( 4.601 -4.961 3.717) 7.720 9.597 ( 4.529 0.903 -0.978) 4.720 ======================= Grid point 306 (60/213) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 5.560 10.280 3.547) 12.213 1.854 ( 8.459 14.941 0.830) 17.189 2.983 ( 13.248 23.674 -0.909) 27.144 5.720 ( 13.302 24.523 1.565) 27.942 7.568 ( -1.153 -2.401 -0.719) 2.759 7.593 ( -3.056 -5.713 2.224) 6.851 8.875 ( 8.360 -0.623 -6.653) 10.702 9.242 ( -8.437 1.047 -0.313) 8.508 9.521 ( -2.030 -3.959 -0.780) 4.517 ======================= Grid point 307 (61/213) ======================= q-point: ( 0.19 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 5.866 8.588 1.134) 10.462 2.133 ( 6.176 15.688 0.518) 16.868 3.423 ( 13.806 17.097 -1.752) 22.045 6.154 ( 5.703 27.196 0.885) 27.802 7.470 ( -4.205 -4.211 0.534) 5.975 7.545 ( 0.452 -1.461 -0.422) 1.586 8.907 ( -4.055 -2.101 1.990) 4.981 9.202 ( 3.622 -1.637 -4.668) 6.131 9.474 ( 1.876 -2.313 -0.002) 2.978 ======================= Grid point 308 (62/213) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 5.216 6.411 -0.599) 8.286 2.389 ( 3.690 18.139 0.222) 18.512 3.810 ( 13.180 13.205 -1.958) 18.760 6.454 ( -2.860 28.062 0.475) 28.212 7.389 ( -1.212 -1.644 -1.221) 2.380 7.547 ( 0.551 -0.523 -0.290) 0.814 8.785 ( -7.597 0.937 1.830) 7.870 9.197 ( -0.342 -5.257 -3.184) 6.156 9.580 ( 11.018 -2.038 1.335) 11.284 ======================= Grid point 309 (63/213) ======================= q-point: ( 0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 3.694 3.491 -1.100) 5.200 2.621 ( 0.397 20.381 0.037) 20.384 4.139 ( 11.097 9.453 -1.445) 14.649 6.637 ( -7.814 27.638 0.609) 28.728 7.401 ( 3.087 -0.008 -1.704) 3.526 7.547 ( -0.239 0.406 -1.142) 1.235 8.674 ( -6.912 1.839 1.463) 7.301 9.129 ( -1.217 -4.182 -2.458) 5.001 9.742 ( 9.048 -2.486 1.825) 9.559 ======================= Grid point 310 (64/213) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 2.112 0.950 -0.858) 2.469 2.797 ( -4.486 20.776 0.025) 21.254 4.369 ( 6.787 4.622 -0.685) 8.240 6.743 ( -11.083 25.989 0.688) 28.262 7.446 ( 1.335 -0.902 -0.287) 1.636 7.586 ( 3.983 2.164 -2.701) 5.276 8.577 ( -6.286 1.934 1.090) 6.667 9.085 ( 0.144 -2.492 -1.814) 3.086 9.830 ( 3.681 -1.920 1.255) 4.337 ======================= Grid point 311 (65/213) ======================= q-point: ( 0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 1.262 -0.415 -0.304) 1.363 2.866 ( -10.441 18.412 0.116) 21.167 4.456 ( 0.500 -0.117 -0.183) 0.545 6.768 ( -14.772 23.690 0.195) 27.919 7.453 ( 0.655 0.249 0.222) 0.735 7.676 ( 3.752 -0.739 -1.342) 4.053 8.512 ( -3.643 3.561 0.236) 5.100 9.081 ( 1.527 -1.393 -1.207) 2.393 9.837 ( -0.450 -1.976 0.250) 2.042 ======================= Grid point 313 (66/213) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -0.168 -1.391 0.398) 1.456 2.803 ( -15.278 14.006 0.251) 20.729 4.383 ( -6.793 -3.393 -0.166) 7.595 6.714 ( -17.713 22.545 -0.396) 28.674 7.471 ( 1.093 -0.672 0.698) 1.460 7.677 ( -0.826 -3.170 0.681) 3.346 8.536 ( 0.680 5.854 -0.523) 5.917 9.108 ( 2.935 -0.883 -0.881) 3.189 9.779 ( -2.699 -4.060 -0.645) 4.918 ======================= Grid point 314 (67/213) ======================= q-point: (-0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -3.656 -2.645 0.938) 4.609 2.631 ( -17.479 9.292 0.384) 19.799 4.161 ( -13.338 -5.153 -0.586) 14.311 6.614 ( -19.375 21.722 -0.244) 29.109 7.462 ( 0.420 -3.441 0.957) 3.596 7.622 ( -1.843 -2.084 1.273) 3.060 8.629 ( 2.133 6.666 -0.465) 7.015 9.166 ( 4.660 -0.850 -0.888) 4.820 9.665 ( -3.580 -7.380 -0.988) 8.262 ======================= Grid point 315 (68/213) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -8.088 -3.462 1.216) 8.881 2.397 ( -17.466 5.294 0.488) 18.257 3.831 ( -17.944 -5.609 -1.121) 18.833 6.458 ( -21.962 17.326 0.642) 27.981 7.445 ( 2.043 -2.773 0.970) 3.578 7.573 ( -1.327 -2.058 0.597) 2.520 8.732 ( 1.599 7.039 -0.597) 7.243 9.244 ( 5.651 -2.435 -1.098) 6.250 9.525 ( -2.615 -7.979 -0.633) 8.420 ======================= Grid point 316 (69/213) ======================= q-point: (-0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -10.973 -2.759 1.855) 11.466 2.137 ( -16.692 2.120 0.619) 16.837 3.434 ( -21.844 -4.446 -1.318) 22.331 6.168 ( -26.229 7.726 1.399) 27.379 7.489 ( 4.744 -0.385 0.983) 4.860 7.546 ( 0.700 -1.497 -0.092) 1.655 8.822 ( 0.400 7.174 -1.841) 7.417 9.278 ( 3.293 -7.882 -1.204) 8.626 9.461 ( 1.820 -1.542 -0.462) 2.430 ======================= Grid point 324 (70/213) ======================= q-point: ( 0.19 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 3.235 8.144 0.579) 8.782 2.457 ( 9.285 16.341 0.549) 18.802 3.764 ( 8.877 16.610 -1.692) 18.909 6.650 ( 11.424 20.740 0.897) 23.695 7.408 ( -2.583 -1.860 0.200) 3.190 7.537 ( -0.190 0.869 -0.108) 0.896 8.868 ( 1.940 -2.402 0.239) 3.097 9.158 ( -4.175 -2.123 -2.129) 5.145 9.450 ( 1.961 0.677 0.387) 2.110 ======================= Grid point 325 (71/213) ======================= q-point: ( 0.25 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 2.498 4.648 -0.217) 5.281 2.779 ( 6.258 20.159 0.486) 21.114 4.065 ( 8.959 11.728 -1.440) 14.829 6.967 ( 1.078 21.359 0.542) 21.393 7.377 ( -0.027 0.523 -0.583) 0.784 7.549 ( 0.299 0.832 -0.481) 1.006 8.831 ( -5.982 3.005 1.067) 6.779 9.087 ( -0.070 -5.296 -2.435) 5.829 9.555 ( 8.685 0.408 1.039) 8.756 ======================= Grid point 326 (72/213) ======================= q-point: ( 0.31 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 1.502 1.416 -0.563) 2.140 3.062 ( 0.758 22.880 0.453) 22.897 4.295 ( 7.053 5.517 -0.725) 8.984 7.139 ( -5.070 20.554 0.590) 21.179 7.405 ( 1.895 0.570 -0.546) 2.053 7.567 ( 0.923 1.505 -1.642) 2.410 8.743 ( -8.213 4.920 1.165) 9.644 9.047 ( 0.823 -3.794 -1.873) 4.310 9.713 ( 7.930 0.117 0.849) 7.977 ======================= Grid point 327 (73/213) ======================= q-point: ( 0.38 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 1.103 -0.425 -0.578) 1.316 3.238 ( -7.416 22.309 0.410) 23.513 4.415 ( 3.806 -0.360 -0.032) 3.824 7.210 ( -9.495 18.922 0.411) 21.174 7.436 ( 1.415 -0.306 -0.058) 1.448 7.616 ( 2.689 0.876 -1.893) 3.403 8.660 ( -7.295 6.386 0.684) 9.719 9.038 ( 1.453 -2.132 -1.133) 2.818 9.807 ( 2.623 -0.394 0.268) 2.666 ======================= Grid point 328 (74/213) ======================= q-point: (-0.56 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 0.826 -1.080 -0.219) 1.377 3.237 ( -15.564 17.403 0.378) 23.350 4.421 ( -1.062 -3.282 0.193) 3.455 7.195 ( -12.769 17.190 -0.160) 21.414 7.450 ( 0.683 -0.815 0.485) 1.168 7.648 ( 0.940 -1.578 -0.694) 1.964 8.637 ( -3.780 8.703 -0.191) 9.490 9.051 ( 2.152 -1.711 -0.642) 2.823 9.792 ( -2.518 -2.558 -0.275) 3.600 ======================= Grid point 329 (75/213) ======================= q-point: (-0.50 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -1.038 -1.515 0.307) 1.862 3.062 ( -19.955 10.555 0.435) 22.579 4.308 ( -7.977 -3.688 -0.228) 8.791 7.118 ( -15.091 15.579 -0.183) 21.690 7.434 ( -0.609 -2.472 0.605) 2.617 7.624 ( -1.050 -2.210 0.384) 2.476 8.697 ( -0.518 9.786 -0.695) 9.824 9.079 ( 3.416 -2.344 -0.555) 4.180 9.677 ( -5.501 -5.427 -0.467) 7.742 ======================= Grid point 330 (76/213) ======================= q-point: (-0.44 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -4.853 -1.842 0.563) 5.222 2.780 ( -20.454 4.449 0.520) 20.938 4.076 ( -14.512 -2.840 -1.036) 14.824 6.964 ( -18.472 10.323 0.438) 21.166 7.400 ( 0.058 -2.103 0.341) 2.131 7.576 ( -1.590 -2.388 0.443) 2.903 8.795 ( 0.504 8.610 -0.565) 8.643 9.119 ( 4.695 -4.127 -1.007) 6.331 9.524 ( -5.052 -4.449 -0.065) 6.732 ======================= Grid point 341 (77/213) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.284 1.780 -0.077) 1.804 3.179 ( 11.078 19.027 0.622) 22.026 4.260 ( 3.654 7.183 -0.561) 8.078 7.280 ( 6.133 9.997 0.244) 11.731 7.406 ( 0.789 2.161 -0.157) 2.306 7.581 ( -0.761 2.168 -0.382) 2.329 8.864 ( 2.873 -0.707 0.163) 2.963 9.011 ( -3.705 -1.564 -1.101) 4.170 9.617 ( 4.388 5.601 0.145) 7.117 ======================= Grid point 342 (78/213) ======================= q-point: ( 0.31 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 0.188 -0.243 -0.588) 0.663 3.516 ( 2.919 21.667 0.705) 21.874 4.340 ( 2.473 -1.397 0.049) 2.840 7.398 ( 1.504 2.716 0.133) 3.108 7.460 ( -1.454 7.540 -0.135) 7.680 7.599 ( 0.782 1.402 -1.388) 2.122 8.852 ( -5.858 5.095 0.893) 7.815 8.983 ( 2.085 -2.363 -1.076) 3.330 9.751 ( 4.565 3.332 -0.047) 5.652 ======================= Grid point 343 (79/213) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.668 -0.806 -0.709) 1.264 3.661 ( -11.009 18.811 0.627) 21.805 4.348 ( 3.791 -6.136 0.465) 7.227 7.425 ( 0.669 -0.771 0.237) 1.048 7.481 ( -5.210 8.410 -0.328) 9.899 7.625 ( 0.865 -0.005 -1.307) 1.567 8.812 ( -5.393 7.583 0.369) 9.312 8.999 ( 1.776 -1.851 -0.410) 2.598 9.809 ( -0.528 0.442 -0.291) 0.747 ======================= Grid point 345 (80/213) ======================= q-point: (-0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.473 -0.749 -0.396) 0.970 3.513 ( -20.221 8.434 0.610) 21.918 4.345 ( 0.162 -3.210 0.239) 3.223 7.401 ( -3.942 0.975 0.201) 4.066 7.454 ( -4.881 4.038 -0.303) 6.343 7.619 ( -0.626 -1.458 -0.640) 1.711 8.824 ( -2.562 8.360 -0.234) 8.747 9.005 ( 1.804 -3.171 -0.180) 3.653 9.744 ( -5.720 -1.615 -0.322) 5.952 ======================= Grid point 359 (81/213) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -0.278 -0.391 -0.863) 0.987 3.903 ( 9.098 15.565 0.742) 18.044 4.236 ( -4.888 -8.230 0.581) 9.589 7.413 ( -0.058 0.090 0.302) 0.320 7.571 ( 2.124 3.024 -0.783) 3.778 7.615 ( -0.445 0.028 -1.109) 1.195 8.919 ( 1.845 1.351 0.311) 2.308 8.959 ( -1.077 -0.172 -0.091) 1.094 9.816 ( 1.329 2.189 -0.398) 2.592 ======================= Grid point 542 (82/213) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 0.000 0.000 7.283) 7.283 0.397 ( 0.000 -0.000 7.283) 7.283 0.703 ( 0.000 0.000 13.107) 13.107 4.599 ( 0.000 0.000 2.392) 2.392 4.599 ( 0.000 -0.000 2.392) 2.392 7.762 ( 0.000 -0.000 -0.617) 0.617 7.762 ( 0.000 0.000 -0.617) 0.617 9.684 ( 0.000 0.000 -0.357) 0.357 9.738 ( 0.000 0.000 -0.602) 0.602 ======================= Grid point 543 (83/213) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 22.980 13.267 3.733) 26.796 0.760 ( 5.546 3.202 11.718) 13.354 1.156 ( 40.649 23.469 2.898) 47.027 4.704 ( 8.897 5.137 2.437) 10.559 6.319 ( 84.582 48.833 -41.020) 105.931 7.730 ( -2.432 -1.404 -0.708) 2.896 7.853 ( 6.233 3.598 -1.360) 7.324 9.640 ( -4.274 -2.468 0.622) 4.974 9.704 ( -2.724 -1.573 -0.981) 3.295 ======================= Grid point 544 (84/213) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 7.959 4.595 9.020) 12.877 1.259 ( 19.011 10.976 1.960) 22.039 2.045 ( 34.694 20.031 1.258) 40.081 4.987 ( 14.655 8.461 2.391) 17.091 7.660 ( -3.284 -1.896 -0.831) 3.881 7.673 ( 29.943 17.288 -12.332) 36.709 8.007 ( 13.600 7.852 -17.000) 23.143 9.470 ( -10.019 -5.784 2.223) 11.780 9.629 ( -3.535 -2.041 -1.483) 4.343 ======================= Grid point 545 (85/213) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 7.057 4.074 5.847) 10.029 1.629 ( 13.081 7.552 1.053) 15.141 2.746 ( 25.865 14.933 -0.343) 29.868 5.338 ( 14.693 8.483 1.936) 17.076 7.595 ( -2.042 -1.179 -0.683) 2.455 7.738 ( -7.799 -4.503 2.650) 9.387 8.656 ( 28.345 16.365 -16.208) 36.524 9.209 ( -11.708 -6.760 2.743) 13.795 9.549 ( -2.986 -1.724 -1.263) 3.672 ======================= Grid point 546 (86/213) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 5.889 3.400 2.490) 7.241 1.884 ( 9.317 5.379 0.417) 10.766 3.267 ( 19.697 11.372 -1.658) 22.805 5.638 ( 10.873 6.278 1.065) 12.601 7.528 ( -8.714 -5.031 1.095) 10.122 7.571 ( -0.198 -0.114 -0.171) 0.285 8.955 ( -9.665 -5.580 3.280) 11.632 9.143 ( 10.735 6.198 -7.964) 14.734 9.546 ( 5.352 3.090 -0.674) 6.216 ======================= Grid point 547 (87/213) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 6.330 3.654 0.086) 7.309 2.078 ( 7.685 4.437 0.007) 8.874 3.688 ( 16.942 9.781 -1.987) 19.663 5.848 ( 7.558 4.363 0.184) 8.729 7.383 ( -3.190 -1.842 -0.029) 3.684 7.569 ( -0.326 -0.188 0.405) 0.553 8.765 ( -6.653 -3.841 2.588) 8.106 9.188 ( -2.613 -1.508 -4.109) 5.097 9.766 ( 9.610 5.548 -0.196) 11.098 ======================= Grid point 548 (88/213) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 5.558 3.209 -0.589) 6.444 2.244 ( 6.592 3.806 -0.166) 7.613 4.054 ( 14.251 8.228 -1.514) 16.525 6.002 ( 5.812 3.356 -0.320) 6.719 7.391 ( 3.729 2.153 -1.016) 4.425 7.542 ( -2.044 -1.180 0.707) 2.464 8.637 ( -4.731 -2.731 1.755) 5.738 9.117 ( -2.786 -1.609 -3.088) 4.459 9.916 ( 3.210 1.853 0.532) 3.745 ======================= Grid point 549 (89/213) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 3.240 1.871 -0.519) 3.777 2.374 ( 4.279 2.471 -0.198) 4.945 4.326 ( 8.688 5.016 -0.974) 10.079 6.112 ( 3.326 1.920 -0.377) 3.859 7.487 ( -2.245 -1.296 0.677) 2.680 7.533 ( 7.740 4.469 -1.706) 9.098 8.533 ( -4.286 -2.474 0.917) 5.033 9.075 ( -0.785 -0.453 -2.467) 2.628 9.932 ( -1.304 -0.753 0.728) 1.672 ======================= Grid point 550 (90/213) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 1.710 0.987 -0.467) 2.029 2.431 ( 0.516 0.298 -0.195) 0.627 4.436 ( 0.510 0.295 -0.800) 0.993 6.138 ( -1.301 -0.751 -0.299) 1.532 7.463 ( 0.557 0.322 0.582) 0.868 7.697 ( 5.039 2.909 -1.900) 6.121 8.454 ( -1.770 -1.022 0.531) 2.112 9.077 ( 0.847 0.489 -2.174) 2.384 9.882 ( -2.568 -1.482 0.736) 3.055 ======================= Grid point 552 (91/213) ======================= q-point: (-0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -0.256 -0.148 -0.437) 0.528 2.397 ( -3.425 -1.978 -0.182) 3.959 4.350 ( -7.713 -4.453 -1.016) 8.964 6.062 ( -4.685 -2.705 -0.374) 5.422 7.506 ( 2.555 1.475 0.666) 3.025 7.728 ( -2.082 -1.202 -1.600) 2.888 8.476 ( 3.448 1.991 0.647) 4.034 9.112 ( 2.172 1.254 -2.280) 3.390 9.822 ( -2.599 -1.501 0.771) 3.099 ======================= Grid point 553 (92/213) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -4.343 -2.507 -0.394) 5.030 2.280 ( -6.369 -3.677 -0.142) 7.356 4.097 ( -13.601 -7.853 -1.507) 15.777 5.947 ( -4.838 -2.793 -0.326) 5.596 7.554 ( 1.148 0.663 0.701) 1.500 7.649 ( -3.566 -2.059 -0.858) 4.207 8.576 ( 4.406 2.544 0.965) 5.178 9.180 ( 3.709 2.142 -2.594) 5.007 9.753 ( -3.539 -2.043 0.682) 4.143 ======================= Grid point 554 (93/213) ======================= q-point: (-0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -8.258 -4.767 0.213) 9.537 2.110 ( -8.163 -4.713 0.018) 9.426 3.737 ( -17.128 -9.889 -1.903) 19.870 5.834 ( -5.398 -3.117 0.165) 6.236 7.555 ( -0.781 -0.451 0.418) 0.994 7.597 ( -0.612 -0.353 0.194) 0.732 8.661 ( 2.656 1.533 1.088) 3.254 9.279 ( 4.613 2.664 -2.906) 6.068 9.652 ( -5.164 -2.982 -0.160) 5.965 ======================= Grid point 555 (94/213) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -9.108 -5.258 2.401) 10.788 1.903 ( -9.811 -5.664 0.409) 11.336 3.301 ( -20.781 -11.998 -1.611) 24.050 5.665 ( -9.832 -5.676 1.077) 11.404 7.542 ( 0.218 0.126 -0.183) 0.311 7.624 ( 2.768 1.598 1.550) 3.552 8.675 ( -2.565 -1.481 -0.999) 3.126 9.382 ( 3.793 2.190 -3.462) 5.583 9.535 ( -3.788 -2.187 -1.302) 4.564 ======================= Grid point 556 (95/213) ======================= q-point: (-0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -8.253 -4.765 5.855) 11.185 1.643 ( -12.960 -7.482 1.026) 15.000 2.752 ( -27.107 -15.650 -0.450) 31.303 5.370 ( -15.166 -8.756 1.977) 17.624 7.579 ( 2.900 1.674 -0.718) 3.425 7.705 ( 3.301 1.906 2.740) 4.695 8.472 ( -16.132 -9.314 -11.153) 21.711 9.438 ( 2.410 1.391 -2.111) 3.493 9.538 ( 3.324 1.919 -1.362) 4.073 ======================= Grid point 557 (96/213) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -7.553 -4.361 9.102) 12.606 1.283 ( -18.428 -10.639 1.890) 21.362 2.026 ( -35.520 -20.507 1.058) 41.028 5.003 ( -15.314 -8.841 2.424) 17.848 7.622 ( -22.807 -13.167 -12.593) 29.191 7.661 ( 3.752 2.166 -0.851) 4.415 7.987 ( -16.146 -9.322 -14.881) 23.855 9.534 ( 5.272 3.044 0.672) 6.124 9.627 ( 3.828 2.210 -1.571) 4.691 ======================= Grid point 558 (97/213) ======================= q-point: (-0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -5.251 -3.032 11.751) 13.223 0.793 ( -22.865 -13.201 3.531) 26.637 1.124 ( -40.883 -23.604 2.799) 47.290 4.709 ( -9.202 -5.313 2.451) 10.905 6.332 ( -85.350 -49.277 -41.470) 106.923 7.735 ( 2.349 1.356 -0.713) 2.805 7.831 ( -4.514 -2.606 -0.727) 5.263 9.644 ( 3.497 2.019 0.437) 4.062 9.705 ( 2.673 1.543 -0.950) 3.229 ======================= Grid point 560 (98/213) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 4.361 7.279 9.922) 13.055 1.172 ( 11.481 22.249 2.352) 25.147 1.795 ( 21.884 35.783 1.472) 41.970 4.924 ( 8.669 16.056 2.526) 18.421 7.410 ( 25.533 43.296 -26.887) 57.003 7.683 ( -1.920 -3.048 -0.941) 3.723 7.935 ( 5.254 6.058 -7.251) 10.812 9.547 ( -5.526 -6.254 1.421) 8.466 9.650 ( -2.026 -3.554 -1.452) 4.341 ======================= Grid point 561 (99/213) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 6.067 6.314 7.227) 11.354 1.559 ( 9.836 16.636 1.492) 19.383 2.493 ( 23.021 23.330 0.061) 32.777 5.290 ( 10.531 20.861 2.385) 23.490 7.608 ( -1.860 -3.052 -0.957) 3.700 7.772 ( -1.078 -3.994 3.397) 5.353 8.366 ( 23.655 21.611 -20.717) 38.155 9.336 ( -10.351 -6.804 1.950) 12.539 9.573 ( -2.611 -3.401 -1.461) 4.530 ======================= Grid point 562 (100/213) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 5.341 5.053 4.002) 8.371 1.850 ( 6.491 13.614 0.847) 15.106 3.055 ( 19.395 15.613 -1.376) 24.936 5.661 ( 5.889 22.713 1.733) 23.528 7.564 ( -0.343 -1.831 -0.476) 1.923 7.617 ( -7.543 -6.651 1.825) 10.221 8.926 ( 20.113 8.709 -8.430) 23.483 9.086 ( -10.430 -4.515 0.815) 11.395 9.509 ( -0.318 -2.109 -0.916) 2.321 ======================= Grid point 563 (101/213) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 5.178 4.992 1.107) 7.277 2.074 ( 4.085 13.275 0.363) 13.894 3.503 ( 16.716 12.268 -2.111) 20.842 5.937 ( -0.118 22.481 0.791) 22.495 7.434 ( -5.745 -3.904 0.742) 6.985 7.561 ( 0.692 -0.827 -0.103) 1.083 8.862 ( -8.591 -3.385 2.740) 9.632 9.180 ( 2.803 -1.456 -5.379) 6.238 9.603 ( 11.600 1.572 -0.352) 11.711 ======================= Grid point 564 (102/213) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 5.320 4.680 -0.266) 7.091 2.267 ( 2.277 14.159 0.058) 14.341 3.894 ( 14.836 10.630 -1.847) 18.345 6.123 ( -3.617 21.858 0.062) 22.155 7.365 ( 0.346 0.022 -0.319) 0.471 7.555 ( -0.646 -1.142 0.366) 1.362 8.710 ( -6.297 -1.636 2.000) 6.806 9.139 ( -2.205 -3.139 -3.455) 5.163 9.812 ( 9.545 -0.642 0.327) 9.572 ======================= Grid point 565 (103/213) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 3.832 2.827 -0.445) 4.782 2.432 ( -0.209 14.510 -0.067) 14.511 4.218 ( 11.049 7.848 -1.153) 13.602 6.257 ( -5.707 20.748 -0.190) 21.520 7.438 ( 5.822 1.950 -0.865) 6.201 7.518 ( -1.667 -0.654 0.122) 1.795 8.597 ( -5.351 -1.207 1.173) 5.610 9.080 ( -1.144 -1.955 -2.648) 3.484 9.905 ( 3.155 -2.318 0.635) 3.966 ======================= Grid point 566 (104/213) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 2.244 1.062 -0.433) 2.520 2.537 ( -4.113 13.240 -0.099) 13.865 4.412 ( 4.295 3.326 -0.699) 5.478 6.328 ( -9.183 18.351 -0.105) 20.521 7.463 ( -0.521 -0.783 0.521) 1.075 7.613 ( 7.309 2.928 -1.860) 8.090 8.499 ( -4.356 -0.752 0.559) 4.456 9.064 ( 0.603 -0.650 -2.138) 2.315 9.895 ( -0.877 -2.452 0.640) 2.681 ======================= Grid point 567 (105/213) ======================= q-point: (-0.50 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 1.139 -0.106 -0.409) 1.215 2.547 ( -8.469 10.467 -0.097) 13.464 4.424 ( -4.034 -1.538 -0.723) 4.378 6.300 ( -13.513 15.969 -0.104) 20.920 7.476 ( 1.897 0.833 0.496) 2.130 7.715 ( 2.264 -1.090 -1.795) 3.088 8.461 ( 0.192 1.838 0.467) 1.906 9.083 ( 1.868 0.053 -2.057) 2.779 9.842 ( -2.119 -2.464 0.648) 3.314 ======================= Grid point 568 (106/213) ======================= q-point: (-0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -1.674 -1.850 -0.341) 2.519 2.458 ( -11.689 7.170 -0.062) 13.713 4.250 ( -11.426 -5.353 -1.172) 12.673 6.202 ( -15.352 15.755 -0.182) 21.999 7.521 ( 2.167 -0.411 0.641) 2.297 7.680 ( -2.441 -2.991 -1.271) 4.064 8.533 ( 3.829 3.600 0.691) 5.301 9.131 ( 3.382 0.602 -2.327) 4.149 9.772 ( -2.499 -3.829 0.718) 4.629 ======================= Grid point 569 (107/213) ======================= q-point: (-0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -6.133 -3.880 -0.117) 7.258 2.296 ( -13.207 4.301 0.052) 13.889 3.939 ( -16.200 -7.756 -1.792) 18.051 6.093 ( -15.644 15.894 0.057) 22.301 7.529 ( 1.093 -2.929 0.640) 3.191 7.616 ( -2.004 -1.404 -0.440) 2.486 8.634 ( 3.226 3.420 0.933) 4.793 9.212 ( 4.923 0.871 -2.713) 5.688 9.673 ( -3.129 -6.137 0.478) 6.905 ======================= Grid point 570 (108/213) ======================= q-point: (-0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -8.996 -4.509 1.098) 10.122 2.093 ( -13.724 2.199 0.339) 13.903 3.544 ( -19.380 -9.145 -2.021) 21.525 5.952 ( -18.104 12.695 0.796) 22.126 7.525 ( 1.247 -1.831 0.416) 2.254 7.589 ( 1.035 -0.992 0.492) 1.516 8.700 ( 0.229 2.648 0.430) 2.692 9.309 ( 5.323 -0.188 -3.221) 6.225 9.549 ( -2.991 -6.668 -0.489) 7.324 ======================= Grid point 571 (109/213) ======================= q-point: (-0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -9.058 -3.402 3.924) 10.442 1.859 ( -15.009 0.599 0.822) 15.044 3.073 ( -24.156 -9.819 -1.374) 26.111 5.691 ( -22.620 5.725 1.771) 23.400 7.541 ( 2.194 -0.032 -0.671) 2.295 7.646 ( 5.075 0.612 2.365) 5.632 8.649 ( -9.421 -0.425 -4.674) 10.526 9.364 ( 3.862 -4.708 -3.174) 6.867 9.496 ( 2.376 -0.508 -0.983) 2.621 ======================= Grid point 572 (110/213) ======================= q-point: (-0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -8.828 -1.799 7.256) 11.568 1.567 ( -18.903 -0.899 1.476) 18.982 2.491 ( -32.506 -8.210 -0.026) 33.527 5.305 ( -23.650 -0.039 2.409) 23.772 7.602 ( 4.015 0.625 -1.023) 4.190 7.736 ( 1.708 1.639 2.826) 3.686 8.318 ( -25.381 -4.233 -18.001) 31.403 9.422 ( 7.672 -2.763 0.054) 8.154 9.569 ( 4.419 0.945 -1.542) 4.775 ======================= Grid point 577 (111/213) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 3.847 7.498 4.701) 9.650 1.876 ( 8.230 14.622 1.153) 16.818 2.958 ( 12.448 22.574 -1.379) 25.816 5.762 ( 12.803 24.348 2.257) 27.601 7.548 ( -0.649 -2.634 -1.096) 2.926 7.650 ( -4.207 -6.671 2.852) 8.386 8.704 ( 14.363 10.707 -8.607) 19.875 9.231 ( -10.159 -2.751 -0.610) 10.543 9.500 ( -1.642 -3.584 -1.179) 4.115 ======================= Grid point 578 (112/213) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 3.845 7.011 2.051) 8.255 2.149 ( 5.765 15.723 0.851) 16.768 3.377 ( 13.400 16.586 -2.304) 21.447 6.182 ( 4.765 27.147 1.623) 27.610 7.493 ( -5.836 -5.067 1.574) 7.887 7.532 ( 0.944 -1.190 -0.707) 1.675 8.947 ( 1.763 -3.300 1.685) 4.104 9.086 ( 0.140 1.751 -5.815) 6.074 9.470 ( 2.913 -1.556 -0.314) 3.318 ======================= Grid point 579 (113/213) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 3.921 6.338 0.409) 7.464 2.398 ( 3.184 18.421 0.556) 18.703 3.763 ( 13.519 13.420 -2.259) 19.182 6.468 ( -3.444 28.152 0.781) 28.373 7.380 ( -2.770 -1.472 0.554) 3.186 7.543 ( 0.796 -0.766 -0.220) 1.126 8.826 ( -7.781 -0.106 1.857) 8.000 9.117 ( 0.878 -4.302 -4.090) 6.000 9.599 ( 11.676 -1.534 0.383) 11.782 ======================= Grid point 580 (114/213) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 3.237 3.994 -0.115) 5.142 2.625 ( -0.016 20.805 0.331) 20.808 4.106 ( 11.805 10.117 -1.443) 15.614 6.647 ( -7.954 27.850 0.269) 28.965 7.378 ( 2.583 1.030 -0.210) 2.788 7.534 ( -0.881 -0.609 -0.189) 1.087 8.704 ( -7.128 1.182 1.150) 7.317 9.070 ( -0.617 -3.511 -2.792) 4.528 9.768 ( 9.196 -2.912 0.551) 9.662 ======================= Grid point 581 (115/213) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 2.109 1.233 -0.314) 2.463 2.799 ( -4.747 21.207 0.215) 21.732 4.355 ( 7.225 5.353 -0.592) 9.012 6.753 ( -11.244 26.171 0.214) 28.485 7.446 ( 2.316 -0.586 0.324) 2.411 7.539 ( 2.940 2.103 -1.560) 3.937 8.596 ( -6.676 1.439 0.550) 6.851 9.042 ( 0.519 -1.748 -2.000) 2.707 9.849 ( 3.473 -2.704 0.439) 4.424 ======================= Grid point 582 (116/213) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 1.628 -0.305 -0.426) 1.710 2.870 ( -10.579 18.773 0.176) 21.549 4.451 ( 0.371 0.393 -0.266) 0.603 6.773 ( -15.239 23.695 0.287) 28.174 7.459 ( 0.918 0.266 0.280) 0.996 7.641 ( 4.880 -0.144 -1.871) 5.229 8.518 ( -4.117 3.152 0.289) 5.193 9.049 ( 1.556 -0.807 -1.678) 2.426 9.844 ( -0.753 -2.601 0.348) 2.730 ======================= Grid point 584 (117/213) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 0.343 -1.276 -0.295) 1.354 2.808 ( -15.331 14.315 0.199) 20.976 4.374 ( -7.396 -3.309 -0.603) 8.125 6.712 ( -18.073 22.752 0.213) 29.058 7.483 ( 1.406 -0.618 0.405) 1.588 7.668 ( 0.382 -2.996 -1.582) 3.410 8.534 ( 0.696 5.615 0.349) 5.669 9.078 ( 2.633 -0.538 -1.825) 3.248 9.777 ( -2.912 -4.234 0.450) 5.158 ======================= Grid point 585 (118/213) ======================= q-point: (-0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -3.297 -2.549 -0.057) 4.168 2.638 ( -17.489 9.600 0.296) 19.953 4.139 ( -14.058 -5.508 -1.413) 15.164 6.614 ( -19.221 22.424 0.282) 29.536 7.478 ( 0.651 -3.565 0.539) 3.664 7.627 ( -1.357 -2.350 -0.858) 2.846 8.629 ( 2.507 6.254 0.462) 6.753 9.132 ( 4.202 -0.766 -2.275) 4.839 9.661 ( -3.676 -7.016 0.648) 7.948 ======================= Grid point 586 (119/213) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -7.388 -3.346 0.444) 8.123 2.408 ( -17.418 5.624 0.507) 18.311 3.795 ( -18.236 -6.145 -2.181) 19.367 6.474 ( -21.364 18.250 0.803) 28.109 7.464 ( 2.256 -2.999 0.820) 3.842 7.576 ( -1.371 -2.596 -0.387) 2.962 8.729 ( 1.393 6.417 0.396) 6.578 9.201 ( 5.216 -2.699 -2.888) 6.545 9.524 ( -2.993 -7.269 0.505) 7.877 ======================= Grid point 587 (120/213) ======================= q-point: (-0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -8.899 -2.563 2.013) 9.477 2.153 ( -16.513 2.378 0.818) 16.704 3.394 ( -21.283 -4.853 -2.255) 21.945 6.202 ( -25.645 8.098 1.663) 26.944 7.501 ( 3.051 -0.081 0.056) 3.053 7.554 ( 3.020 -2.250 0.924) 3.878 8.790 ( -3.004 6.936 -1.025) 7.627 9.228 ( 3.730 -8.015 -3.239) 9.415 9.453 ( 0.889 -1.563 -0.328) 1.828 ======================= Grid point 595 (121/213) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 2.319 7.616 0.760) 7.997 2.472 ( 9.248 16.305 0.830) 18.763 3.717 ( 8.750 17.007 -2.467) 19.284 6.675 ( 10.942 20.379 1.298) 23.167 7.419 ( -3.383 -2.184 0.938) 4.135 7.531 ( -0.301 1.236 -0.498) 1.366 8.878 ( 4.383 -3.744 0.679) 5.805 9.096 ( -6.042 -0.289 -3.549) 7.013 9.459 ( 2.767 1.042 0.481) 2.995 ======================= Grid point 596 (122/213) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 1.842 4.762 0.216) 5.111 2.793 ( 6.043 20.382 0.769) 21.273 4.029 ( 9.464 12.582 -1.793) 15.845 6.981 ( 0.754 21.177 0.704) 21.202 7.373 ( -0.798 0.751 0.314) 1.140 7.540 ( -0.230 0.670 -0.408) 0.817 8.854 ( -5.600 2.390 1.112) 6.189 9.025 ( 0.268 -4.353 -3.216) 5.419 9.574 ( 8.944 -0.104 0.625) 8.967 ======================= Grid point 597 (123/213) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 1.125 1.384 -0.176) 1.792 3.075 ( 0.453 23.258 0.664) 23.272 4.279 ( 7.706 6.448 -0.689) 10.071 7.149 ( -4.997 20.285 0.316) 20.894 7.399 ( 2.039 1.130 0.055) 2.332 7.539 ( -0.282 1.086 -0.972) 1.484 8.762 ( -8.426 4.619 0.524) 9.623 9.005 ( 1.431 -2.873 -1.889) 3.724 9.725 ( 7.891 -0.742 0.276) 7.930 ======================= Grid point 598 (124/213) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 1.177 -0.643 -0.562) 1.454 3.249 ( -7.704 22.680 0.576) 23.960 4.416 ( 4.008 0.354 0.104) 4.025 7.217 ( -9.527 18.354 0.207) 20.680 7.438 ( 1.673 -0.126 0.317) 1.707 7.574 ( 2.695 1.225 -1.878) 3.506 8.671 ( -7.737 6.217 0.318) 9.930 9.012 ( 1.613 -1.312 -1.241) 2.421 9.809 ( 2.542 -1.117 -0.003) 2.776 ======================= Grid point 599 (125/213) ======================= q-point: (-0.56 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 1.397 -1.219 -0.563) 1.938 3.248 ( -15.740 17.755 0.565) 23.734 4.424 ( -1.563 -3.011 0.104) 3.394 7.195 ( -12.749 16.725 0.187) 21.031 7.459 ( 0.864 -0.672 0.285) 1.132 7.620 ( 1.940 -1.330 -1.820) 2.974 8.638 ( -4.309 8.619 0.272) 9.640 9.030 ( 1.909 -1.123 -1.180) 2.510 9.789 ( -2.497 -2.888 -0.009) 3.818 ======================= Grid point 600 (126/213) ======================= q-point: (-0.50 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -0.415 -1.598 -0.171) 1.660 3.074 ( -20.048 10.914 0.631) 22.835 4.298 ( -8.955 -3.914 -0.673) 9.796 7.119 ( -14.783 15.735 0.305) 21.592 7.444 ( -0.473 -2.853 0.304) 2.908 7.616 ( -0.131 -2.210 -1.181) 2.510 8.691 ( -0.665 9.665 0.154) 9.689 9.056 ( 2.807 -2.038 -1.535) 3.793 9.675 ( -5.282 -5.256 0.286) 7.457 ======================= Grid point 601 (127/213) ======================= q-point: (-0.44 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -4.440 -2.073 0.228) 4.905 2.794 ( -20.490 4.704 0.734) 21.036 4.045 ( -15.430 -3.286 -1.761) 15.874 6.977 ( -17.895 10.737 0.716) 20.882 7.408 ( 0.390 -2.686 0.502) 2.760 7.575 ( -1.426 -2.732 -0.570) 3.134 8.789 ( 0.625 8.923 0.074) 8.945 9.083 ( 3.911 -4.597 -2.268) 6.447 9.531 ( -4.823 -3.833 0.680) 6.198 ======================= Grid point 612 (128/213) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -0.232 1.423 -0.114) 1.446 3.196 ( 11.191 19.105 0.911) 22.160 4.245 ( 4.076 8.302 -0.818) 9.284 7.287 ( 6.117 9.586 0.339) 11.376 7.404 ( 0.322 2.140 0.037) 2.164 7.569 ( -1.590 1.861 -0.794) 2.573 8.870 ( 4.952 -1.835 0.429) 5.299 8.980 ( -5.075 0.438 -1.758) 5.389 9.621 ( 4.425 4.848 0.209) 6.567 ======================= Grid point 613 (129/213) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -0.117 -0.736 -0.703) 1.024 3.534 ( 2.781 21.864 0.947) 22.061 4.343 ( 2.893 -0.564 0.184) 2.954 7.403 ( 1.474 2.854 0.337) 3.230 7.453 ( -1.124 6.797 -0.421) 6.902 7.567 ( -0.099 1.429 -1.438) 2.030 8.869 ( -6.247 5.027 0.559) 8.039 8.960 ( 2.741 -1.435 -0.974) 3.243 9.748 ( 4.545 2.709 -0.263) 5.297 ======================= Grid point 614 (130/213) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 0.952 -1.154 -1.022) 1.812 3.678 ( -11.203 19.028 0.890) 22.099 4.360 ( 3.666 -5.737 0.648) 6.839 7.431 ( 0.495 -0.452 0.372) 0.767 7.472 ( -4.686 7.362 -0.489) 8.740 7.590 ( 1.026 0.350 -1.852) 2.146 8.821 ( -5.792 7.466 0.490) 9.462 8.988 ( 1.699 -1.101 -0.548) 2.098 9.801 ( -0.448 0.103 -0.424) 0.625 ======================= Grid point 616 (131/213) ======================= q-point: (-0.56 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 1.199 -0.922 -0.704) 1.668 3.531 ( -20.334 8.720 0.934) 22.144 4.350 ( -0.685 -3.315 0.190) 3.390 7.405 ( -4.867 2.236 0.183) 5.359 7.448 ( -3.467 2.236 -0.234) 4.133 7.596 ( 0.124 -1.342 -1.475) 1.998 8.825 ( -3.048 8.484 0.301) 9.020 8.995 ( 1.301 -2.888 -0.701) 3.244 9.737 ( -5.402 -1.625 -0.266) 5.648 ======================= Grid point 630 (132/213) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -0.475 -0.694 -1.251) 1.507 3.923 ( 9.124 15.521 1.048) 18.035 4.251 ( -4.707 -7.812 0.811) 9.157 7.421 ( -0.058 0.180 0.451) 0.489 7.550 ( 1.965 2.494 -1.124) 3.368 7.585 ( -0.563 0.122 -1.578) 1.680 8.927 ( 2.365 0.811 0.478) 2.545 8.956 ( -1.364 0.718 -0.151) 1.549 9.805 ( 1.273 2.044 -0.581) 2.477 ======================= Grid point 813 (133/213) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 -0.000 3.897) 3.897 0.516 ( 0.000 0.000 3.897) 3.897 0.920 ( 0.000 0.000 7.125) 7.125 4.644 ( 0.000 -0.000 1.686) 1.686 4.644 ( 0.000 0.000 1.686) 1.686 7.750 ( 0.000 -0.000 -0.440) 0.440 7.750 ( 0.000 -0.000 -0.440) 0.440 9.676 ( 0.000 0.000 -0.322) 0.322 9.727 ( 0.000 0.000 -0.361) 0.361 ======================= Grid point 814 (134/213) ======================= q-point: ( 0.06 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 20.936 12.087 2.786) 24.334 0.962 ( 4.423 2.554 6.933) 8.611 1.204 ( 38.909 22.464 1.328) 44.947 4.751 ( 8.994 5.193 1.786) 10.538 5.751 ( 72.032 41.588 -15.098) 84.535 7.718 ( -2.550 -1.472 -0.446) 2.978 7.835 ( 5.333 3.079 -0.613) 6.188 9.643 ( -3.088 -1.783 0.019) 3.566 9.684 ( -3.627 -2.094 -0.833) 4.270 ======================= Grid point 815 (135/213) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.880 3.395 5.697) 8.863 1.299 ( 18.038 10.414 1.620) 20.891 2.065 ( 33.576 19.385 0.471) 38.773 5.035 ( 14.584 8.420 1.914) 16.949 7.291 ( 56.679 32.723 -15.639) 67.289 7.644 ( -3.385 -1.954 -0.595) 3.953 7.897 ( -1.195 -0.690 -0.592) 1.501 9.501 ( -9.021 -5.208 1.089) 10.473 9.597 ( -3.537 -2.042 -1.420) 4.324 ======================= Grid point 816 (136/213) ======================= q-point: ( 0.19 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 4.628 2.672 3.944) 6.642 1.651 ( 12.468 7.199 0.912) 14.426 2.739 ( 24.733 14.280 -0.332) 28.562 5.380 ( 14.177 8.185 1.795) 16.469 7.579 ( -1.874 -1.082 -0.714) 2.278 7.776 ( -8.335 -4.812 0.879) 9.665 8.367 ( 36.409 21.021 -10.247) 43.273 9.263 ( -10.577 -6.107 2.529) 12.473 9.522 ( -2.507 -1.447 -1.115) 3.102 ======================= Grid point 817 (137/213) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 3.850 2.223 2.418) 5.060 1.894 ( 8.961 5.174 0.547) 10.362 3.239 ( 19.182 11.075 -0.806) 22.164 5.662 ( 9.926 5.731 1.098) 11.514 7.563 ( 0.312 0.180 -0.498) 0.614 7.565 ( -8.622 -4.978 2.304) 10.219 8.919 ( 4.617 2.666 -7.173) 8.938 9.083 ( 0.503 0.290 3.316) 3.367 9.531 ( 5.265 3.040 -0.752) 6.126 ======================= Grid point 818 (138/213) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 5.445 3.144 1.753) 6.528 2.083 ( 7.525 4.345 0.438) 8.700 3.657 ( 17.152 9.903 -0.748) 19.820 5.850 ( 6.651 3.840 -0.059) 7.680 7.418 ( -3.534 -2.040 3.168) 5.166 7.575 ( 0.216 0.125 0.097) 0.268 8.801 ( -6.681 -3.857 0.243) 7.719 9.118 ( -1.526 -0.881 -1.772) 2.500 9.745 ( 9.772 5.642 -1.651) 11.404 ======================= Grid point 819 (139/213) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 5.283 3.050 1.411) 6.262 2.247 ( 6.494 3.749 0.370) 7.507 4.031 ( 14.665 8.467 -0.483) 16.941 5.988 ( 5.459 3.152 -0.928) 6.371 7.411 ( 2.831 1.635 2.853) 4.339 7.557 ( -1.819 -1.050 0.635) 2.194 8.662 ( -5.451 -3.147 0.334) 6.303 9.065 ( -2.206 -1.274 -1.423) 2.918 9.903 ( 3.620 2.090 -1.703) 4.514 ======================= Grid point 820 (140/213) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 2.833 1.636 0.681) 3.341 2.374 ( 4.145 2.393 0.166) 4.789 4.311 ( 8.852 5.111 -0.382) 10.228 6.098 ( 3.593 2.074 -0.916) 4.248 7.502 ( -2.391 -1.381 0.718) 2.853 7.529 ( 6.503 3.754 1.332) 7.626 8.543 ( -4.716 -2.723 -0.091) 5.446 9.033 ( -0.541 -0.312 -1.250) 1.398 9.930 ( -0.720 -0.416 -0.895) 1.222 ======================= Grid point 821 (141/213) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 1.229 0.709 -0.342) 1.459 2.428 ( 0.370 0.213 -0.140) 0.449 4.421 ( 0.342 0.198 -0.562) 0.687 6.132 ( -0.920 -0.531 -0.207) 1.082 7.474 ( 0.391 0.226 0.408) 0.609 7.660 ( 3.592 2.074 -1.365) 4.366 8.464 ( -1.310 -0.756 0.392) 1.563 9.036 ( 0.653 0.377 -1.541) 1.715 9.896 ( -1.811 -1.046 0.512) 2.153 ======================= Grid point 823 (142/213) ======================= q-point: (-0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( -0.660 -0.381 -1.317) 1.522 2.390 ( -3.533 -2.040 -0.428) 4.101 4.327 ( -8.164 -4.713 -0.996) 9.479 6.062 ( -4.553 -2.629 0.403) 5.273 7.516 ( 2.606 1.504 0.217) 3.016 7.668 ( -2.438 -1.408 -3.788) 4.719 8.499 ( 3.840 2.217 1.375) 4.643 9.062 ( 1.691 0.976 -2.196) 2.939 9.853 ( -1.985 -1.146 1.984) 3.032 ======================= Grid point 824 (143/213) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -4.384 -2.531 -1.957) 5.428 2.273 ( -6.338 -3.659 -0.574) 7.341 4.062 ( -14.157 -8.173 -1.616) 16.426 5.949 ( -4.781 -2.760 0.504) 5.544 7.565 ( 1.197 0.691 0.334) 1.422 7.597 ( -2.687 -1.552 -3.934) 5.010 8.606 ( 4.775 2.757 1.829) 5.809 9.118 ( 3.183 1.837 -2.988) 4.736 9.790 ( -3.809 -2.199 2.573) 5.096 ======================= Grid point 825 (144/213) ======================= q-point: (-0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -6.935 -4.004 -1.417) 8.132 2.106 ( -7.874 -4.546 -0.409) 9.101 3.693 ( -17.258 -9.964 -2.045) 20.033 5.839 ( -5.122 -2.957 0.310) 5.922 7.565 ( -0.998 -0.576 0.479) 1.248 7.573 ( 0.937 0.541 -2.434) 2.664 8.701 ( 2.928 1.691 2.670) 4.308 9.204 ( 3.982 2.299 -3.881) 6.017 9.665 ( -6.827 -3.942 1.364) 8.000 ======================= Grid point 826 (145/213) ======================= q-point: (-0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -6.178 -3.567 1.014) 7.205 1.908 ( -9.320 -5.381 0.039) 10.762 3.264 ( -20.009 -11.552 -1.690) 23.167 5.681 ( -9.163 -5.290 0.396) 10.588 7.543 ( -0.321 -0.185 0.259) 0.453 7.640 ( 4.550 2.627 -0.194) 5.258 8.686 ( -6.711 -3.875 2.202) 8.056 9.288 ( 3.093 1.786 -5.083) 6.212 9.516 ( -4.087 -2.360 -0.380) 4.734 ======================= Grid point 827 (146/213) ======================= q-point: (-0.19 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -5.380 -3.106 3.964) 7.369 1.660 ( -12.398 -7.158 0.533) 14.325 2.741 ( -25.701 -14.838 -0.460) 29.680 5.403 ( -14.508 -8.376 0.974) 16.780 7.567 ( 2.480 1.432 -0.291) 2.879 7.754 ( 3.841 2.218 1.758) 4.771 8.284 ( -27.968 -16.148 -5.950) 32.839 9.381 ( 5.703 3.293 -2.977) 7.227 9.513 ( 2.618 1.511 -0.849) 3.140 ======================= Grid point 828 (147/213) ======================= q-point: (-0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -5.609 -3.238 5.859) 8.733 1.315 ( -17.661 -10.197 0.998) 20.418 2.048 ( -34.163 -19.724 0.985) 39.460 5.047 ( -15.060 -8.695 1.496) 17.454 7.269 ( -52.442 -30.277 -14.238) 62.206 7.645 ( 3.727 2.152 -0.615) 4.348 7.886 ( -0.846 -0.489 -0.312) 1.026 9.535 ( 6.601 3.811 -0.271) 7.627 9.592 ( 3.805 2.197 -1.502) 4.643 ======================= Grid point 829 (148/213) ======================= q-point: (-0.06 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -20.961 -12.102 1.888) 24.277 0.965 ( -4.005 -2.312 6.880) 8.290 1.179 ( -39.121 -22.586 2.148) 45.224 4.755 ( -9.220 -5.323 1.661) 10.775 5.757 ( -72.440 -41.823 -15.379) 85.049 7.721 ( 2.497 1.442 -0.569) 2.939 7.824 ( -4.561 -2.633 -0.122) 5.268 9.645 ( 2.760 1.593 -0.076) 3.187 9.685 ( 3.566 2.059 -0.862) 4.207 ======================= Grid point 831 (149/213) ======================= q-point: ( 0.06 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 3.343 5.658 6.149) 9.000 1.216 ( 11.237 21.051 1.587) 23.915 1.822 ( 20.973 34.600 0.962) 40.472 4.972 ( 8.825 16.051 1.789) 18.404 6.907 ( 35.033 60.394 -17.036) 71.868 7.666 ( -2.106 -3.486 -0.629) 4.121 7.888 ( 1.435 0.953 -0.310) 1.751 9.563 ( -4.704 -6.370 0.495) 7.934 9.617 ( -2.100 -3.872 -1.511) 4.657 ======================= Grid point 832 (150/213) ======================= q-point: ( 0.12 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 4.132 4.518 4.728) 7.736 1.588 ( 9.321 16.196 1.109) 18.719 2.493 ( 22.174 22.053 -0.094) 31.273 5.338 ( 10.293 20.833 1.909) 23.316 7.588 ( -1.592 -3.165 -0.827) 3.638 7.832 ( -2.104 -4.295 1.966) 5.171 8.001 ( 31.139 32.175 -12.655) 46.529 9.366 ( -8.865 -7.648 1.153) 11.764 9.542 ( -2.348 -3.222 -1.287) 4.189 ======================= Grid point 833 (151/213) ======================= q-point: ( 0.19 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 3.237 3.361 2.975) 5.534 1.867 ( 5.994 13.527 0.712) 14.812 3.030 ( 18.867 14.635 -0.833) 23.892 5.698 ( 5.027 22.589 1.645) 23.200 7.548 ( 0.308 -1.833 -0.802) 2.025 7.658 ( -8.127 -6.474 1.820) 10.549 8.736 ( 22.883 14.381 -8.126) 28.222 9.135 ( -8.478 -6.375 2.944) 11.008 9.489 ( 0.313 -1.688 -0.843) 1.912 ======================= Grid point 834 (152/213) ======================= q-point: ( 0.25 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 3.865 4.052 1.858) 5.899 2.084 ( 3.707 13.349 0.508) 13.863 3.469 ( 16.880 11.929 -0.988) 20.693 5.954 ( -1.332 22.325 0.755) 22.378 7.473 ( -5.993 -3.949 2.759) 7.689 7.556 ( 1.507 -0.826 -0.375) 1.759 8.889 ( -7.244 -2.888 -1.282) 7.904 9.095 ( 4.031 -0.828 -1.279) 4.309 9.588 ( 11.086 1.895 -0.988) 11.290 ======================= Grid point 835 (153/213) ======================= q-point: ( 0.31 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 4.884 4.468 1.480) 6.783 2.272 ( 2.034 14.261 0.424) 14.412 3.865 ( 15.391 10.789 -0.690) 18.808 6.120 ( -4.548 21.903 -0.341) 22.373 7.394 ( -0.274 -0.376 2.956) 2.992 7.562 ( -0.045 -1.254 0.290) 1.288 8.738 ( -6.541 -2.356 0.265) 6.957 9.081 ( -1.453 -2.559 -1.554) 3.328 9.798 ( 9.576 -0.161 -1.561) 9.704 ======================= Grid point 836 (154/213) ======================= q-point: ( 0.38 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 3.495 2.673 1.015) 4.516 2.434 ( -0.414 14.586 0.298) 14.595 4.201 ( 11.409 8.170 -0.379) 14.038 6.245 ( -5.968 21.139 -0.841) 21.982 7.451 ( 5.134 1.871 2.078) 5.846 7.527 ( -1.820 -1.504 0.647) 2.448 8.610 ( -5.793 -1.888 -0.078) 6.093 9.037 ( -0.805 -1.465 -1.193) 2.054 9.898 ( 3.477 -1.987 -1.251) 4.196 ======================= Grid point 837 (155/213) ======================= q-point: ( 0.44 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 1.774 0.820 0.164) 1.962 2.537 ( -4.339 13.325 0.063) 14.013 4.401 ( 4.194 3.586 -0.350) 5.529 6.322 ( -8.999 18.958 -0.439) 20.990 7.474 ( -0.764 -1.105 0.528) 1.444 7.592 ( 6.132 2.113 0.027) 6.485 8.504 ( -4.193 -0.900 -0.095) 4.290 9.026 ( 0.483 -0.384 -1.239) 1.384 9.900 ( -0.218 -2.207 -0.239) 2.230 ======================= Grid point 838 (156/213) ======================= q-point: (-0.50 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 0.692 -0.197 -0.754) 1.042 2.544 ( -8.697 10.616 -0.197) 13.725 4.408 ( -4.525 -1.478 -0.648) 4.804 6.302 ( -13.479 16.454 0.296) 21.272 7.484 ( 1.989 0.603 0.166) 2.085 7.665 ( 1.157 -1.508 -2.672) 3.279 8.476 ( 0.854 2.004 0.883) 2.350 9.041 ( 1.352 0.091 -1.733) 2.200 9.862 ( -1.270 -2.322 1.149) 2.885 ======================= Grid point 839 (157/213) ======================= q-point: (-0.44 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -2.082 -1.664 -1.484) 3.050 2.453 ( -11.869 7.442 -0.379) 14.014 4.223 ( -12.127 -5.559 -1.230) 13.397 6.207 ( -15.495 16.052 0.597) 22.319 7.529 ( 2.249 -0.655 0.061) 2.344 7.624 ( -2.098 -2.354 -3.783) 4.925 8.558 ( 4.209 3.601 1.565) 5.756 9.078 ( 2.698 0.509 -2.486) 3.704 9.805 ( -2.009 -3.942 2.243) 4.960 ======================= Grid point 840 (158/213) ======================= q-point: (-0.38 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -5.897 -3.210 -1.631) 6.910 2.293 ( -13.224 4.762 -0.334) 14.060 3.898 ( -16.697 -8.059 -1.876) 18.635 6.099 ( -15.663 16.193 0.440) 22.533 7.533 ( 1.206 -2.782 -0.794) 3.135 7.585 ( -1.001 -0.618 -1.861) 2.202 8.666 ( 3.762 3.333 2.075) 5.438 9.146 ( 4.248 0.662 -3.321) 5.433 9.702 ( -3.899 -6.656 2.086) 7.991 ======================= Grid point 841 (159/213) ======================= q-point: (-0.31 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -7.025 -3.176 -0.278) 7.714 2.097 ( -13.536 2.795 0.006) 13.822 3.498 ( -19.065 -9.225 -2.042) 21.278 5.965 ( -17.734 13.305 0.347) 22.173 7.534 ( 0.402 -1.993 0.480) 2.089 7.583 ( 3.044 0.038 -1.185) 3.267 8.732 ( -0.430 1.608 2.728) 3.196 9.225 ( 4.394 -0.740 -4.459) 6.304 9.549 ( -4.567 -6.830 0.469) 8.230 ======================= Grid point 842 (160/213) ======================= q-point: (-0.25 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -5.915 -2.007 2.448) 6.708 1.874 ( -14.682 1.153 0.465) 14.734 3.043 ( -22.854 -9.624 -1.321) 24.833 5.721 ( -22.077 6.576 0.839) 23.051 7.531 ( 1.804 -0.769 -0.178) 1.969 7.684 ( 6.476 1.764 1.088) 6.799 8.582 ( -17.739 -5.410 -1.259) 18.589 9.285 ( 5.722 -2.116 -3.977) 7.282 9.479 ( 1.587 -0.877 -0.502) 1.881 ======================= Grid point 843 (161/213) ======================= q-point: (-0.19 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -6.164 -1.125 4.824) 7.908 1.594 ( -18.396 -0.447 0.900) 18.424 2.490 ( -30.810 -8.053 -0.042) 31.845 5.349 ( -23.418 0.521 1.509) 23.473 7.583 ( 3.797 0.193 -0.669) 3.860 7.783 ( -4.586 1.466 1.490) 5.040 8.010 ( -32.565 -8.768 -10.166) 35.224 9.411 ( 9.335 -0.419 -0.852) 9.384 9.538 ( 4.028 0.815 -1.213) 4.285 ======================= Grid point 848 (162/213) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 2.507 4.869 3.173) 6.329 1.898 ( 8.135 14.318 0.809) 16.487 2.930 ( 11.874 21.287 -1.075) 24.399 5.806 ( 12.862 23.870 1.632) 27.164 7.526 ( -0.779 -2.545 -0.814) 2.783 7.702 ( -4.658 -7.234 1.852) 8.801 8.546 ( 16.232 20.451 -5.686) 26.722 9.219 ( -8.198 -6.202 -0.423) 10.288 9.476 ( -1.349 -2.966 -0.896) 3.379 ======================= Grid point 849 (163/213) ======================= q-point: ( 0.19 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 2.740 5.296 1.746) 6.213 2.166 ( 5.479 15.728 0.669) 16.669 3.335 ( 13.460 15.926 -1.482) 20.905 6.217 ( 4.067 26.863 1.440) 27.207 7.513 ( 1.103 -1.849 -0.579) 2.229 7.537 ( -5.723 -4.767 1.837) 7.672 8.929 ( 11.362 4.751 -4.632) 13.158 9.021 ( -7.684 -4.279 1.320) 8.894 9.462 ( 3.331 -0.842 -0.454) 3.466 ======================= Grid point 850 (164/213) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 3.488 5.762 1.205) 6.842 2.410 ( 2.839 18.567 0.530) 18.791 3.724 ( 14.200 13.453 -1.179) 19.597 6.484 ( -4.521 28.109 0.644) 28.478 7.412 ( -3.059 -2.031 2.388) 4.380 7.537 ( 1.533 -0.836 -0.329) 1.777 8.849 ( -8.113 -0.701 -0.317) 8.149 9.047 ( 2.426 -3.526 -1.669) 4.594 9.595 ( 11.222 -0.903 -0.713) 11.281 ======================= Grid point 851 (165/213) ======================= q-point: ( 0.31 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 2.999 3.752 0.982) 4.902 2.633 ( -0.313 20.985 0.405) 20.991 4.084 ( 12.537 10.568 -0.573) 16.407 6.647 ( -8.641 28.075 -0.221) 29.375 7.398 ( 2.110 0.522 2.034) 2.977 7.535 ( -0.618 -1.082 0.295) 1.281 8.714 ( -7.322 0.288 -0.352) 7.336 9.026 ( -0.050 -2.708 -1.081) 2.916 9.763 ( 9.016 -2.562 -0.982) 9.424 ======================= Grid point 852 (166/213) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 1.748 0.857 0.428) 1.993 2.805 ( -5.007 21.417 0.266) 21.996 4.346 ( 7.462 5.888 -0.160) 9.506 6.751 ( -11.245 26.607 -0.387) 28.888 7.460 ( 2.234 -0.790 0.980) 2.564 7.525 ( 2.074 1.159 0.302) 2.395 8.597 ( -6.670 1.035 -0.471) 6.766 9.010 ( 0.534 -1.132 -0.873) 1.526 9.847 ( 3.733 -2.594 -0.626) 4.589 ======================= Grid point 853 (167/213) ======================= q-point: ( 0.44 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 1.355 -0.562 -0.298) 1.497 2.873 ( -10.836 19.076 0.133) 21.939 4.446 ( -0.017 0.744 -0.194) 0.769 6.779 ( -15.034 24.117 0.212) 28.420 7.463 ( 0.718 -0.021 0.145) 0.732 7.605 ( 3.897 -0.727 -1.279) 4.166 8.523 ( -3.570 3.275 0.172) 4.847 9.017 ( 1.101 -0.472 -1.163) 1.670 9.850 ( -0.067 -2.650 0.242) 2.662 ======================= Grid point 855 (168/213) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 0.158 -1.142 -0.827) 1.419 2.811 ( -15.581 14.746 0.041) 21.453 4.360 ( -8.227 -3.308 -0.679) 8.893 6.722 ( -18.130 22.987 0.697) 29.284 7.487 ( 1.572 -0.768 -0.077) 1.751 7.616 ( 0.031 -2.653 -3.008) 4.011 8.550 ( 1.205 5.586 1.140) 5.828 9.038 ( 1.865 -0.394 -1.805) 2.625 9.796 ( -2.070 -4.439 1.273) 5.060 ======================= Grid point 856 (169/213) ======================= q-point: (-0.44 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -3.446 -1.993 -1.056) 4.118 2.642 ( -17.651 10.162 0.058) 20.367 4.107 ( -14.961 -5.787 -1.432) 16.105 6.625 ( -19.342 22.662 0.632) 29.800 7.481 ( 0.765 -3.496 -0.410) 3.602 7.590 ( -0.620 -1.398 -2.338) 2.794 8.650 ( 2.884 5.909 1.549) 6.755 9.078 ( 3.322 -0.756 -2.622) 4.299 9.689 ( -3.343 -7.394 1.829) 8.318 ======================= Grid point 857 (170/213) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -6.719 -2.399 -0.610) 7.161 2.417 ( -17.408 6.231 0.264) 18.491 3.748 ( -18.627 -6.394 -2.016) 19.797 6.489 ( -21.160 18.840 0.476) 28.336 7.478 ( 2.704 -2.360 0.398) 3.611 7.556 ( -0.833 -2.207 -1.415) 2.751 8.753 ( 1.761 5.716 1.926) 6.283 9.130 ( 4.237 -2.831 -3.571) 6.223 9.544 ( -3.801 -7.666 1.254) 8.648 ======================= Grid point 858 (171/213) ======================= q-point: (-0.31 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -6.633 -1.626 1.024) 6.906 2.168 ( -16.362 2.804 0.567) 16.610 3.347 ( -20.696 -4.841 -1.916) 21.340 6.231 ( -25.122 8.935 0.926) 26.679 7.499 ( 0.884 -0.901 -0.119) 1.268 7.574 ( 5.966 -1.015 0.604) 6.082 8.786 ( -6.392 4.604 0.853) 7.923 9.151 ( 4.376 -6.396 -3.805) 8.633 9.449 ( -0.280 -2.088 0.006) 2.106 ======================= Grid point 866 (172/213) ======================= q-point: ( 0.19 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 2.327 6.581 0.496) 6.998 2.489 ( 9.288 16.226 0.631) 18.706 3.670 ( 9.119 17.184 -1.802) 19.537 6.700 ( 10.805 19.786 0.942) 22.564 7.446 ( -3.070 -2.860 1.451) 4.439 7.516 ( -0.223 1.064 -0.896) 1.408 8.900 ( 6.329 -4.583 1.476) 7.952 9.017 ( -7.604 1.345 -3.671) 8.550 9.468 ( 2.590 1.902 0.293) 3.227 ======================= Grid point 867 (173/213) ======================= q-point: ( 0.25 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.867 4.312 0.532) 4.729 2.808 ( 5.837 20.522 0.579) 21.344 3.997 ( 10.330 13.187 -1.075) 16.786 6.994 ( 0.130 20.905 0.463) 20.910 7.392 ( -0.972 -0.062 1.301) 1.625 7.531 ( 0.295 0.417 -0.349) 0.619 8.868 ( -7.469 2.463 -0.295) 7.870 8.969 ( 2.721 -3.948 -1.380) 4.989 9.579 ( 8.327 0.121 -0.116) 8.329 ======================= Grid point 868 (174/213) ======================= q-point: ( 0.31 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.902 0.805 0.318) 1.250 3.087 ( 0.168 23.507 0.462) 23.512 4.268 ( 8.420 7.172 -0.239) 11.064 7.151 ( -5.321 20.125 -0.153) 20.817 7.410 ( 2.191 0.705 0.919) 2.478 7.528 ( -0.654 0.400 0.003) 0.766 8.760 ( -8.515 4.378 -0.788) 9.607 8.978 ( 1.752 -1.939 -0.444) 2.651 9.723 ( 7.653 -0.817 -0.452) 7.709 ======================= Grid point 869 (175/213) ======================= q-point: ( 0.38 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 1.009 -1.224 -0.217) 1.601 3.260 ( -7.932 22.996 0.396) 24.329 4.419 ( 4.026 0.916 0.179) 4.133 7.218 ( -9.100 18.121 -0.130) 20.278 7.447 ( 1.344 -0.317 0.486) 1.464 7.545 ( 2.107 0.633 -0.727) 2.317 8.672 ( -7.482 6.542 -0.277) 9.943 8.991 ( 1.279 -0.745 -0.567) 1.585 9.806 ( 2.806 -1.313 -0.276) 3.111 ======================= Grid point 870 (176/213) ======================= q-point: (-0.56 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 1.567 -1.401 -0.578) 2.180 3.259 ( -15.928 18.178 0.429) 24.173 4.425 ( -2.278 -2.823 -0.047) 3.628 7.202 ( -12.299 16.437 0.440) 20.533 7.461 ( 0.700 -0.683 -0.065) 0.980 7.579 ( 1.530 -1.278 -1.917) 2.766 8.647 ( -3.989 8.877 0.598) 9.750 9.006 ( 1.218 -0.779 -1.058) 1.792 9.792 ( -1.820 -3.179 0.266) 3.673 ======================= Grid point 871 (177/213) ======================= q-point: (-0.50 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -0.184 -1.315 -0.553) 1.438 3.086 ( -20.228 11.380 0.480) 23.214 4.282 ( -10.066 -4.023 -0.735) 10.865 7.130 ( -14.536 15.543 0.620) 21.290 7.445 ( -0.363 -2.802 -0.220) 2.834 7.579 ( 0.191 -1.267 -2.034) 2.404 8.704 ( -0.530 9.385 1.086) 9.462 9.019 ( 1.842 -1.806 -1.776) 3.132 9.688 ( -4.482 -5.663 0.864) 7.273 ======================= Grid point 872 (178/213) ======================= q-point: (-0.44 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -4.232 -1.502 -0.249) 4.497 2.808 ( -20.568 5.061 0.545) 21.189 4.008 ( -16.429 -3.361 -1.479) 16.834 6.992 ( -17.568 10.899 0.567) 20.682 7.419 ( 0.989 -2.187 0.410) 2.435 7.554 ( -1.176 -2.056 -1.307) 2.705 8.801 ( 0.873 8.656 1.154) 8.776 9.029 ( 2.828 -4.689 -2.623) 6.072 9.550 ( -4.541 -4.411 0.988) 6.407 ======================= Grid point 883 (179/213) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( -0.276 0.812 -0.085) 0.862 3.213 ( 11.224 19.204 0.667) 22.254 4.229 ( 4.813 9.243 -0.598) 10.438 7.293 ( 5.825 9.287 0.234) 10.965 7.408 ( 0.089 1.581 0.285) 1.609 7.550 ( -1.100 1.154 -0.816) 1.791 8.883 ( 6.134 -2.712 0.847) 6.760 8.942 ( -5.824 2.403 -1.788) 6.549 9.625 ( 3.755 4.521 0.150) 5.879 ======================= Grid point 884 (180/213) ======================= q-point: ( 0.31 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.334 -1.474 -0.407) 1.565 3.552 ( 2.583 22.079 0.625) 22.239 4.347 ( 3.421 0.123 0.215) 3.430 7.410 ( 1.351 3.518 0.284) 3.779 7.444 ( -0.816 5.416 -0.361) 5.489 7.544 ( -0.510 0.881 -0.688) 1.228 8.870 ( -6.515 5.580 -0.441) 8.589 8.949 ( 3.123 -0.910 0.048) 3.254 9.741 ( 4.391 2.405 -0.328) 5.017 ======================= Grid point 885 (181/213) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 1.121 -1.594 -0.737) 2.084 3.695 ( -11.296 19.288 0.632) 22.361 4.373 ( 3.386 -5.427 0.451) 6.412 7.439 ( 0.220 -0.322 0.334) 0.514 7.462 ( -3.980 6.544 -0.403) 7.670 7.554 ( 0.665 0.391 -1.319) 1.528 8.830 ( -5.579 7.777 0.323) 9.576 8.978 ( 1.178 -0.648 -0.363) 1.392 9.793 ( -0.191 -0.146 -0.309) 0.392 ======================= Grid point 887 (182/213) ======================= q-point: (-0.56 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 1.798 -0.909 -0.599) 2.102 3.549 ( -20.428 8.951 0.720) 22.315 4.352 ( -1.618 -3.276 0.026) 3.654 7.409 ( -5.344 2.912 0.181) 6.088 7.444 ( -2.454 1.086 -0.157) 2.688 7.563 ( 0.357 -0.661 -1.437) 1.621 8.836 ( -3.093 8.342 0.733) 8.928 8.977 ( 0.475 -2.546 -0.896) 2.740 9.734 ( -4.835 -1.920 -0.053) 5.202 ======================= Grid point 901 (183/213) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -0.648 -1.033 -0.908) 1.520 3.943 ( 9.073 15.509 0.740) 17.984 4.267 ( -4.436 -7.437 0.566) 8.678 7.430 ( 0.018 0.241 0.336) 0.414 7.528 ( 1.567 2.086 -0.804) 2.730 7.555 ( -0.395 0.064 -1.125) 1.194 8.938 ( 2.502 0.325 0.449) 2.563 8.953 ( -1.321 1.580 -0.205) 2.070 9.794 ( 1.173 1.918 -0.424) 2.288 ======================= Grid point 1084 (184/213) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 -0.000 0.001) 0.001 0.558 ( 0.000 0.000 0.001) 0.001 0.997 ( 0.000 0.000 0.001) 0.001 4.663 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 0.000 0.000) 0.000 9.673 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1086 (185/213) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 20.260 11.697 0.557) 23.401 1.039 ( 3.671 2.119 0.128) 4.241 1.210 ( 38.669 22.325 -0.671) 44.656 4.772 ( 9.132 5.272 0.096) 10.545 5.603 ( 65.906 38.051 0.144) 76.102 7.713 ( -2.580 -1.490 0.084) 2.980 7.825 ( 5.050 2.915 -0.260) 5.837 9.644 ( -2.315 -1.337 0.031) 2.674 9.674 ( -4.367 -2.521 0.031) 5.043 ======================= Grid point 1088 (186/213) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 5.083 2.935 -0.091) 5.870 1.321 ( 17.511 10.110 0.408) 20.224 2.064 ( 33.364 19.263 -0.448) 38.528 5.060 ( 14.757 8.520 0.313) 17.043 7.118 ( 58.181 33.591 -0.432) 67.183 7.638 ( -3.573 -2.063 0.004) 4.126 7.890 ( -0.309 -0.178 -0.322) 0.481 9.523 ( -8.243 -4.759 0.931) 9.564 9.576 ( -3.291 -1.900 -0.249) 3.808 ======================= Grid point 1090 (187/213) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 3.983 2.299 -0.026) 4.599 1.664 ( 12.197 7.042 0.255) 14.087 2.735 ( 24.690 14.255 0.052) 28.510 5.407 ( 14.096 8.138 0.602) 16.287 7.568 ( -2.051 -1.184 -0.317) 2.389 7.778 ( -5.822 -3.361 -0.559) 6.746 8.239 ( 35.338 20.402 -1.851) 40.846 9.319 ( -8.491 -4.902 2.797) 10.195 9.507 ( -2.266 -1.308 -0.253) 2.629 ======================= Grid point 1092 (188/213) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 4.014 2.317 0.947) 4.730 1.904 ( 8.968 5.177 0.356) 10.361 3.238 ( 19.354 11.174 0.657) 22.357 5.680 ( 9.209 5.317 0.502) 10.645 7.552 ( 0.536 0.309 -0.541) 0.822 7.615 ( -6.785 -3.917 2.039) 8.095 8.772 ( 8.782 5.070 -5.860) 11.712 9.178 ( -2.766 -1.597 5.076) 5.997 9.517 ( 4.747 2.740 -0.419) 5.497 ======================= Grid point 1094 (189/213) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 5.754 3.322 2.302) 7.031 2.095 ( 7.607 4.392 0.605) 8.805 3.660 ( 17.298 9.987 0.957) 19.997 5.846 ( 5.649 3.261 -0.270) 6.528 7.500 ( -2.653 -1.531 4.119) 5.133 7.573 ( 0.758 0.438 -0.264) 0.914 8.766 ( -4.599 -2.656 -3.049) 6.124 9.130 ( -2.620 -1.513 2.606) 3.993 9.704 ( 8.647 4.992 -2.091) 10.201 ======================= Grid point 1096 (190/213) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 4.773 2.756 2.476) 6.042 2.259 ( 6.389 3.689 0.679) 7.408 4.035 ( 14.616 8.439 0.802) 16.896 5.966 ( 5.035 2.907 -1.016) 5.903 7.498 ( 2.309 1.333 4.903) 5.580 7.567 ( -1.471 -0.850 0.210) 1.712 8.646 ( -5.352 -3.090 -1.644) 6.395 9.067 ( -2.408 -1.390 1.519) 3.168 9.851 ( 3.874 2.236 -2.944) 5.355 ======================= Grid point 1098 (191/213) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 1.726 0.996 1.455) 2.467 2.380 ( 3.831 2.212 0.428) 4.444 4.312 ( 8.629 4.982 0.413) 9.973 6.077 ( 4.098 2.366 -0.931) 4.822 7.514 ( -2.536 -1.464 0.350) 2.950 7.585 ( 4.274 2.468 3.669) 6.149 8.528 ( -4.464 -2.577 -1.211) 5.295 9.028 ( -0.939 -0.542 0.805) 1.350 9.897 ( 0.618 0.357 -2.012) 2.135 ======================= Grid point 1100 (192/213) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.000 0.000 0.001) 0.001 2.426 ( -0.000 -0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 7.479 ( -0.000 -0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 8.469 ( -0.000 -0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.901 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1120 (193/213) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 3.046 5.276 0.001) 6.092 1.234 ( 11.645 20.169 0.000) 23.290 1.832 ( 19.944 34.543 0.000) 39.887 4.992 ( 9.174 15.891 0.000) 18.349 6.726 ( 36.088 62.505 0.000) 72.175 7.659 ( -2.100 -3.638 0.000) 4.201 7.887 ( 0.840 1.456 0.000) 1.681 9.572 ( -4.305 -7.456 0.000) 8.610 9.596 ( -1.871 -3.240 -0.000) 3.741 ======================= Grid point 1122 (194/213) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 3.388 3.940 -0.064) 5.197 1.602 ( 9.233 15.822 0.141) 18.320 2.490 ( 21.880 21.804 -0.072) 30.890 5.362 ( 10.598 20.707 0.296) 23.263 7.577 ( -1.521 -3.097 -0.154) 3.454 7.815 ( 7.535 12.533 -2.683) 14.868 7.893 ( 22.223 18.875 1.790) 29.212 9.390 ( -6.880 -8.141 1.068) 10.712 9.525 ( -2.289 -2.993 -0.145) 3.770 ======================= Grid point 1124 (195/213) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 3.003 2.987 0.332) 4.248 1.877 ( 5.938 13.399 0.162) 14.656 3.024 ( 19.042 14.402 0.356) 23.878 5.723 ( 4.785 22.467 0.590) 22.979 7.534 ( 0.315 -1.941 -0.466) 2.021 7.687 ( -6.697 -5.463 0.769) 8.676 8.607 ( 20.051 15.066 -3.733) 25.356 9.204 ( -4.783 -6.310 3.595) 8.696 9.477 ( 0.454 -1.546 -0.273) 1.634 ======================= Grid point 1126 (196/213) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 4.381 3.865 1.506) 6.033 2.093 ( 3.820 13.282 0.341) 13.824 3.466 ( 17.241 11.794 0.793) 20.904 5.965 ( -2.390 22.134 0.291) 22.264 7.536 ( -4.040 -3.721 2.375) 5.984 7.547 ( 1.652 -0.751 -0.012) 1.815 8.813 ( -2.084 -0.025 -4.564) 5.018 9.134 ( 0.094 -2.961 3.812) 4.828 9.566 ( 9.699 1.496 -1.054) 9.870 ======================= Grid point 1128 (197/213) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 5.087 3.956 2.272) 6.833 2.283 ( 2.129 14.120 0.533) 14.289 3.867 ( 15.593 10.706 0.865) 18.934 6.110 ( -5.608 21.826 -0.555) 22.542 7.474 ( 0.361 -1.147 4.066) 4.241 7.567 ( 0.546 -0.874 0.218) 1.053 8.715 ( -5.690 -2.250 -2.146) 6.484 9.086 ( -1.832 -2.680 1.914) 3.769 9.753 ( 8.838 0.135 -2.497) 9.185 ======================= Grid point 1130 (198/213) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 2.916 1.867 1.818) 3.911 2.443 ( -0.535 14.369 0.481) 14.387 4.203 ( 11.326 8.113 0.592) 13.945 6.225 ( -6.155 21.426 -1.014) 22.315 7.512 ( 2.797 -0.780 2.560) 3.872 7.548 ( -0.213 -0.116 2.059) 2.073 8.592 ( -5.630 -2.095 -1.487) 6.189 9.037 ( -1.116 -1.515 1.155) 2.208 9.857 ( 3.989 -1.140 -2.426) 4.806 ======================= Grid point 1132 (199/213) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.753 0.080 0.662) 1.006 2.539 ( -4.644 13.158 0.185) 13.955 4.399 ( 3.884 3.526 0.199) 5.249 6.311 ( -8.307 19.597 -0.519) 21.291 7.483 ( -1.162 -1.385 0.242) 1.824 7.614 ( 3.399 0.200 1.943) 3.921 8.495 ( -3.264 -0.482 -0.751) 3.384 9.017 ( -0.111 -0.590 0.405) 0.724 9.886 ( 1.229 -1.225 -0.978) 1.992 ======================= Grid point 1154 (200/213) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 2.151 3.726 0.001) 4.303 1.907 ( 8.181 14.170 0.000) 16.362 2.918 ( 11.894 20.601 0.000) 23.788 5.824 ( 13.475 23.340 0.000) 26.950 7.517 ( -1.295 -2.243 0.000) 2.590 7.723 ( -4.322 -7.485 0.000) 8.643 8.483 ( 14.518 25.146 0.000) 29.036 9.215 ( -5.036 -8.723 0.000) 10.073 9.466 ( -1.448 -2.508 0.000) 2.896 ======================= Grid point 1156 (201/213) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 3.122 4.455 0.494) 5.463 2.174 ( 5.462 15.680 0.053) 16.604 3.322 ( 13.968 15.483 0.335) 20.855 6.237 ( 4.073 26.486 0.385) 26.800 7.501 ( 1.400 -1.056 -0.372) 1.793 7.571 ( -4.627 -5.805 0.998) 7.490 8.833 ( 4.210 7.745 -3.598) 9.521 9.075 ( -0.343 -6.316 3.250) 7.111 9.453 ( 2.929 -0.532 -0.331) 2.995 ======================= Grid point 1158 (202/213) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 4.159 5.040 1.302) 6.663 2.418 ( 2.882 18.476 0.161) 18.700 3.718 ( 14.775 13.251 0.633) 19.856 6.492 ( -5.480 27.949 0.129) 28.482 7.465 ( -1.727 -3.135 1.966) 4.084 7.533 ( 2.234 -0.505 0.287) 2.309 8.807 ( -6.461 0.144 -2.915) 7.089 9.062 ( 1.369 -4.036 2.518) 4.950 9.572 ( 9.947 -0.494 -1.332) 10.048 ======================= Grid point 1160 (203/213) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 3.102 2.891 1.470) 4.487 2.640 ( -0.294 20.803 0.227) 20.806 4.084 ( 12.817 10.538 0.623) 16.604 6.638 ( -9.471 28.174 -0.599) 29.730 7.451 ( 2.368 -1.187 2.456) 3.612 7.549 ( 0.092 -0.684 1.185) 1.371 8.688 ( -6.897 0.037 -1.832) 7.136 9.031 ( -0.352 -2.582 1.482) 2.998 9.731 ( 8.556 -1.700 -1.939) 8.936 ======================= Grid point 1162 (204/213) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 1.245 0.036 0.898) 1.535 2.810 ( -5.100 21.277 0.151) 21.880 4.349 ( 7.352 5.933 0.361) 9.454 6.738 ( -11.081 27.027 -0.769) 29.220 7.479 ( 0.567 -1.641 0.667) 1.860 7.555 ( 2.456 0.101 2.451) 3.471 8.577 ( -6.091 1.182 -1.262) 6.332 9.009 ( 0.019 -1.169 0.770) 1.400 9.825 ( 4.306 -1.664 -1.336) 4.806 ======================= Grid point 1164 (205/213) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.599 -1.039 0.001) 1.199 2.875 ( -11.051 19.141 0.000) 22.102 4.444 ( -0.429 0.742 0.000) 0.857 6.781 ( -14.260 24.699 0.000) 28.520 7.465 ( 0.229 -0.396 0.000) 0.457 7.591 ( 1.283 -2.221 0.000) 2.565 8.525 ( -2.268 3.928 0.000) 4.535 9.005 ( 0.368 -0.638 0.000) 0.736 9.853 ( 1.210 -2.096 0.000) 2.420 ======================= Grid point 1190 (206/213) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 3.250 5.629 0.001) 6.500 2.496 ( 9.337 16.173 0.000) 18.675 3.649 ( 9.800 16.974 0.000) 19.599 6.710 ( 11.143 19.301 0.000) 22.287 7.468 ( -2.352 -4.074 0.000) 4.704 7.501 ( 0.615 1.065 -0.000) 1.230 8.934 ( 0.560 0.967 0.001) 1.117 8.958 ( -2.069 -3.581 -0.000) 4.136 9.471 ( 1.600 2.771 0.000) 3.199 ======================= Grid point 1192 (207/213) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 2.536 3.543 0.559) 4.393 2.815 ( 5.760 20.513 0.005) 21.307 3.988 ( 11.037 13.164 0.304) 17.181 6.999 ( -0.449 20.686 -0.067) 20.691 7.417 ( -0.096 -1.417 0.776) 1.619 7.531 ( 1.362 0.306 0.550) 1.500 8.837 ( -7.953 2.868 -2.060) 8.701 8.979 ( 3.234 -3.980 1.866) 5.457 9.569 ( 7.172 0.875 -0.755) 7.264 ======================= Grid point 1194 (208/213) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.950 0.017 0.619) 1.134 3.092 ( 0.084 23.489 -0.030) 23.489 4.270 ( 8.756 7.272 0.360) 11.388 7.143 ( -5.825 20.140 -0.557) 20.973 7.432 ( 2.377 -0.483 0.974) 2.614 7.541 ( -0.079 -0.112 1.296) 1.303 8.733 ( -8.057 4.624 -1.528) 9.414 8.987 ( 1.218 -1.789 1.137) 2.445 9.708 ( 7.342 -0.085 -0.925) 7.400 ======================= Grid point 1196 (209/213) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.699 -1.816 0.255) 1.963 3.264 ( -7.958 23.082 -0.029) 24.415 4.423 ( 3.848 1.001 0.160) 3.979 7.212 ( -8.482 18.346 -0.418) 20.217 7.457 ( 0.657 -0.676 0.352) 1.006 7.547 ( 1.217 -0.675 0.900) 1.657 8.661 ( -6.607 7.249 -0.645) 9.829 8.990 ( 0.595 -0.819 0.380) 1.082 9.799 ( 3.269 -0.859 -0.386) 3.402 ======================= Grid point 1224 (210/213) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.170 0.295 0.001) 0.341 3.221 ( 11.139 19.294 0.000) 22.279 4.222 ( 5.451 9.442 0.000) 10.903 7.296 ( 5.387 9.330 0.000) 10.774 7.412 ( 0.511 0.885 0.000) 1.022 7.540 ( 0.216 0.375 0.000) 0.433 8.903 ( -0.103 -0.184 0.001) 0.211 8.911 ( 0.294 0.514 -0.000) 0.592 9.627 ( 2.770 4.799 0.000) 5.541 ======================= Grid point 1226 (211/213) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.334 -2.008 0.136) 2.040 3.558 ( 2.446 22.205 -0.074) 22.339 4.351 ( 3.737 0.257 0.138) 3.748 7.412 ( 0.634 5.282 -0.097) 5.321 7.441 ( -0.129 3.232 0.048) 3.234 7.542 ( -0.236 0.076 0.506) 0.564 8.854 ( -5.867 6.298 -0.915) 8.656 8.959 ( 2.390 -0.978 0.759) 2.692 9.735 ( 4.196 2.614 -0.196) 4.948 ======================= Grid point 1228 (212/213) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 1.070 -1.854 0.001) 2.140 3.702 ( -11.231 19.452 0.000) 22.461 4.378 ( 3.111 -5.389 0.000) 6.223 7.444 ( 0.418 -0.723 0.000) 0.835 7.457 ( -3.886 6.731 0.000) 7.772 7.539 ( -0.045 0.077 0.000) 0.089 8.834 ( -4.806 8.324 0.000) 9.612 8.974 ( 0.446 -0.772 0.000) 0.891 9.790 ( 0.089 -0.154 -0.000) 0.177 ======================= Grid point 1260 (213/213) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 1.65e-04 1.65e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -0.691 -1.197 0.001) 1.382 3.951 ( 8.975 15.545 0.000) 17.950 4.273 ( -4.233 -7.331 0.000) 8.466 7.434 ( 0.130 0.226 0.000) 0.260 7.519 ( 1.177 2.037 0.000) 2.353 7.542 ( -0.061 -0.105 0.000) 0.122 8.944 ( 0.467 0.807 0.000) 0.932 8.949 ( 0.739 1.281 -0.000) 1.478 9.789 ( 1.090 1.887 -0.000) 2.179 =================== 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 3/18432 10.0 378.623 378.623 81.219 -0.000 0.000 0.000 3/18432 20.0 359.761 359.761 48.913 -0.000 0.000 0.000 3/18432 30.0 263.706 263.706 31.475 -0.000 0.000 0.000 3/18432 40.0 198.619 198.619 22.606 -0.000 0.000 0.000 3/18432 50.0 152.622 152.622 17.233 -0.000 0.000 0.000 3/18432 60.0 119.602 119.602 13.659 -0.000 0.000 0.000 3/18432 70.0 96.105 96.105 11.179 -0.000 0.000 0.000 3/18432 80.0 79.225 79.225 9.399 -0.000 0.000 0.000 3/18432 90.0 66.851 66.851 8.081 -0.000 0.000 0.000 3/18432 100.0 57.559 57.559 7.076 -0.000 0.000 0.000 3/18432 110.0 50.413 50.413 6.288 -0.000 0.000 0.000 3/18432 120.0 44.791 44.791 5.658 -0.000 0.000 0.000 3/18432 130.0 40.278 40.278 5.143 -0.000 0.000 0.000 3/18432 140.0 36.586 36.586 4.715 -0.000 0.000 0.000 3/18432 150.0 33.518 33.518 4.354 -0.000 0.000 0.000 3/18432 160.0 30.930 30.930 4.045 -0.000 0.000 0.000 3/18432 170.0 28.721 28.721 3.778 -0.000 0.000 0.000 3/18432 180.0 26.813 26.813 3.545 -0.000 0.000 0.000 3/18432 190.0 25.149 25.149 3.340 -0.000 0.000 0.000 3/18432 200.0 23.685 23.685 3.158 -0.000 0.000 0.000 3/18432 210.0 22.387 22.387 2.995 -0.000 0.000 0.000 3/18432 220.0 21.228 21.228 2.848 -0.000 0.000 0.000 3/18432 230.0 20.186 20.186 2.716 -0.000 0.000 0.000 3/18432 240.0 19.246 19.246 2.595 -0.000 0.000 0.000 3/18432 250.0 18.391 18.391 2.485 -0.000 0.000 0.000 3/18432 260.0 17.611 17.611 2.384 -0.000 0.000 0.000 3/18432 270.0 16.897 16.897 2.291 -0.000 0.000 0.000 3/18432 280.0 16.240 16.240 2.206 -0.000 0.000 0.000 3/18432 290.0 15.634 15.634 2.126 -0.000 0.000 0.000 3/18432 300.0 15.072 15.072 2.052 -0.000 0.000 0.000 3/18432 310.0 14.551 14.551 1.983 -0.000 0.000 0.000 3/18432 320.0 14.065 14.065 1.919 -0.000 0.000 0.000 3/18432 330.0 13.611 13.611 1.859 -0.000 0.000 0.000 3/18432 340.0 13.187 13.187 1.803 -0.000 0.000 0.000 3/18432 350.0 12.788 12.788 1.750 -0.000 0.000 0.000 3/18432 360.0 12.414 12.414 1.700 -0.000 0.000 0.000 3/18432 370.0 12.061 12.061 1.652 -0.000 0.000 0.000 3/18432 380.0 11.729 11.729 1.608 -0.000 0.000 0.000 3/18432 390.0 11.414 11.414 1.566 -0.000 0.000 0.000 3/18432 400.0 11.116 11.116 1.526 -0.000 0.000 0.000 3/18432 410.0 10.834 10.834 1.487 -0.000 0.000 0.000 3/18432 420.0 10.566 10.566 1.451 -0.000 0.000 0.000 3/18432 430.0 10.311 10.311 1.417 -0.000 0.000 0.000 3/18432 440.0 10.068 10.068 1.384 -0.000 0.000 0.000 3/18432 450.0 9.837 9.837 1.353 -0.000 0.000 0.000 3/18432 460.0 9.616 9.616 1.323 -0.000 0.000 0.000 3/18432 470.0 9.405 9.405 1.294 -0.000 0.000 0.000 3/18432 480.0 9.204 9.204 1.267 -0.000 0.000 0.000 3/18432 490.0 9.010 9.010 1.241 -0.000 0.000 0.000 3/18432 500.0 8.825 8.825 1.216 -0.000 0.000 0.000 3/18432 510.0 8.648 8.648 1.191 -0.000 0.000 0.000 3/18432 520.0 8.477 8.477 1.168 -0.000 0.000 0.000 3/18432 530.0 8.313 8.313 1.146 -0.000 0.000 0.000 3/18432 540.0 8.156 8.156 1.124 -0.000 0.000 0.000 3/18432 550.0 8.004 8.004 1.104 -0.000 0.000 0.000 3/18432 560.0 7.858 7.858 1.084 -0.000 0.000 0.000 3/18432 570.0 7.718 7.718 1.065 -0.000 0.000 0.000 3/18432 580.0 7.582 7.582 1.046 -0.000 0.000 0.000 3/18432 590.0 7.451 7.451 1.028 -0.000 0.000 0.000 3/18432 600.0 7.325 7.325 1.011 -0.000 0.000 0.000 3/18432 610.0 7.202 7.202 0.994 -0.000 0.000 0.000 3/18432 620.0 7.084 7.084 0.978 -0.000 0.000 0.000 3/18432 630.0 6.970 6.970 0.962 -0.000 0.000 0.000 3/18432 640.0 6.859 6.859 0.947 -0.000 0.000 0.000 3/18432 650.0 6.752 6.752 0.932 -0.000 0.000 0.000 3/18432 660.0 6.648 6.648 0.918 -0.000 0.000 0.000 3/18432 670.0 6.548 6.548 0.904 -0.000 0.000 0.000 3/18432 680.0 6.450 6.450 0.891 -0.000 0.000 0.000 3/18432 690.0 6.355 6.355 0.878 -0.000 0.000 0.000 3/18432 700.0 6.263 6.263 0.865 -0.000 0.000 0.000 3/18432 710.0 6.174 6.174 0.853 -0.000 0.000 0.000 3/18432 720.0 6.087 6.087 0.841 -0.000 0.000 0.000 3/18432 730.0 6.003 6.003 0.830 -0.000 0.000 0.000 3/18432 740.0 5.921 5.921 0.818 -0.000 0.000 0.000 3/18432 750.0 5.841 5.841 0.807 -0.000 0.000 0.000 3/18432 760.0 5.763 5.763 0.797 -0.000 0.000 0.000 3/18432 770.0 5.688 5.688 0.786 -0.000 0.000 0.000 3/18432 780.0 5.614 5.614 0.776 -0.000 0.000 0.000 3/18432 790.0 5.542 5.542 0.766 -0.000 0.000 0.000 3/18432 800.0 5.472 5.472 0.757 -0.000 0.000 0.000 3/18432 810.0 5.404 5.404 0.747 -0.000 0.000 0.000 3/18432 820.0 5.338 5.338 0.738 -0.000 0.000 0.000 3/18432 830.0 5.273 5.273 0.729 -0.000 0.000 0.000 3/18432 840.0 5.209 5.209 0.720 -0.000 0.000 0.000 3/18432 850.0 5.148 5.148 0.712 -0.000 0.000 0.000 3/18432 860.0 5.087 5.087 0.704 -0.000 0.000 0.000 3/18432 870.0 5.028 5.028 0.695 -0.000 0.000 0.000 3/18432 880.0 4.971 4.971 0.688 -0.000 0.000 0.000 3/18432 890.0 4.914 4.914 0.680 -0.000 0.000 0.000 3/18432 900.0 4.859 4.859 0.672 -0.000 0.000 0.000 3/18432 910.0 4.806 4.806 0.665 -0.000 0.000 0.000 3/18432 920.0 4.753 4.753 0.658 -0.000 0.000 0.000 3/18432 930.0 4.702 4.702 0.650 -0.000 0.000 0.000 3/18432 940.0 4.651 4.651 0.643 -0.000 0.000 0.000 3/18432 950.0 4.602 4.602 0.637 -0.000 0.000 0.000 3/18432 960.0 4.554 4.554 0.630 -0.000 0.000 0.000 3/18432 970.0 4.506 4.506 0.624 -0.000 0.000 0.000 3/18432 980.0 4.460 4.460 0.617 -0.000 0.000 0.000 3/18432 990.0 4.415 4.415 0.611 -0.000 0.000 0.000 3/18432 1000.0 4.370 4.370 0.605 -0.000 0.000 0.000 3/18432 Thermal conductivity related properties were written into "kappa-m16168.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:50:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|