----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:40:19]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.103753550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.103753550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.377253230000001 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.82104670269335 14.007 2 N 0.00000000000000 0.50000000000000 0.17895329730665 14.007 *3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 *5 Ba 0.50000000000000 0.00000000000000 0.15206274128153 137.327 6 Ba 0.00000000000000 0.50000000000000 0.84793725871847 137.327 *7 Hf 0.00000000000000 0.50000000000000 0.41502781888215 178.490 8 Hf 0.50000000000000 0.00000000000000 0.58497218111785 178.490 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.103753550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.103753550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.377253230000001 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.82104670269335 14.007 > 1 2 N 0.00000000000000 0.50000000000000 0.17895329730665 14.007 > 2 *3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 3 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 4 *5 Ba 0.50000000000000 0.00000000000000 0.15206274128153 137.327 > 5 6 Ba 0.00000000000000 0.50000000000000 0.84793725871847 137.327 > 6 *7 Hf 0.00000000000000 0.50000000000000 0.41502781888215 178.490 > 7 8 Hf 0.50000000000000 0.00000000000000 0.58497218111785 178.490 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.311260650000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.311260650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.754506460000002 Atomic positions (fractional): *1 N 0.16666666666667 0.00000000000000 0.41052335134668 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41052335134668 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41052335134668 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41052335134668 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41052335134668 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41052335134668 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41052335134668 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41052335134668 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41052335134668 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91052335134668 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91052335134668 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91052335134668 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91052335134668 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91052335134668 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91052335134668 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91052335134668 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91052335134668 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91052335134668 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08947664865332 14.007 > 2 20 N 0.33333333333333 0.16666666666667 0.08947664865332 14.007 > 2 21 N 0.66666666666667 0.16666666666667 0.08947664865332 14.007 > 2 22 N 0.00000000000000 0.50000000000000 0.08947664865332 14.007 > 2 23 N 0.33333333333333 0.50000000000000 0.08947664865332 14.007 > 2 24 N 0.66666666666667 0.50000000000000 0.08947664865332 14.007 > 2 25 N 0.00000000000000 0.83333333333333 0.08947664865332 14.007 > 2 26 N 0.33333333333333 0.83333333333333 0.08947664865332 14.007 > 2 27 N 0.66666666666667 0.83333333333333 0.08947664865332 14.007 > 2 28 N 0.00000000000000 0.16666666666667 0.58947664865332 14.007 > 2 29 N 0.33333333333333 0.16666666666667 0.58947664865332 14.007 > 2 30 N 0.66666666666667 0.16666666666667 0.58947664865332 14.007 > 2 31 N 0.00000000000000 0.50000000000000 0.58947664865332 14.007 > 2 32 N 0.33333333333333 0.50000000000000 0.58947664865332 14.007 > 2 33 N 0.66666666666667 0.50000000000000 0.58947664865332 14.007 > 2 34 N 0.00000000000000 0.83333333333333 0.58947664865332 14.007 > 2 35 N 0.33333333333333 0.83333333333333 0.58947664865332 14.007 > 2 36 N 0.66666666666667 0.83333333333333 0.58947664865332 14.007 > 2 *37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 3 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 3 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 3 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 3 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 3 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 3 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 3 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 3 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 3 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 3 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 3 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 3 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 3 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 3 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 3 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 3 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 3 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 3 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 4 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 4 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 4 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 4 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 4 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 4 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 4 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 4 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 4 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 4 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 4 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 4 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 4 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 4 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 4 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 4 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 4 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 4 *73 Ba 0.16666666666667 0.00000000000000 0.07603137064077 137.327 > 5 74 Ba 0.50000000000000 0.00000000000000 0.07603137064077 137.327 > 5 75 Ba 0.83333333333333 0.00000000000000 0.07603137064077 137.327 > 5 76 Ba 0.16666666666667 0.33333333333333 0.07603137064077 137.327 > 5 77 Ba 0.50000000000000 0.33333333333333 0.07603137064077 137.327 > 5 78 Ba 0.83333333333333 0.33333333333333 0.07603137064077 137.327 > 5 79 Ba 0.16666666666667 0.66666666666667 0.07603137064077 137.327 > 5 80 Ba 0.50000000000000 0.66666666666667 0.07603137064077 137.327 > 5 81 Ba 0.83333333333333 0.66666666666667 0.07603137064077 137.327 > 5 82 Ba 0.16666666666667 0.00000000000000 0.57603137064077 137.327 > 5 83 Ba 0.50000000000000 0.00000000000000 0.57603137064077 137.327 > 5 84 Ba 0.83333333333333 0.00000000000000 0.57603137064077 137.327 > 5 85 Ba 0.16666666666667 0.33333333333333 0.57603137064077 137.327 > 5 86 Ba 0.50000000000000 0.33333333333333 0.57603137064077 137.327 > 5 87 Ba 0.83333333333333 0.33333333333333 0.57603137064077 137.327 > 5 88 Ba 0.16666666666667 0.66666666666667 0.57603137064077 137.327 > 5 89 Ba 0.50000000000000 0.66666666666667 0.57603137064077 137.327 > 5 90 Ba 0.83333333333333 0.66666666666667 0.57603137064077 137.327 > 5 91 Ba 0.00000000000000 0.16666666666667 0.42396862935923 137.327 > 6 92 Ba 0.33333333333333 0.16666666666667 0.42396862935923 137.327 > 6 93 Ba 0.66666666666667 0.16666666666667 0.42396862935923 137.327 > 6 94 Ba 0.00000000000000 0.50000000000000 0.42396862935923 137.327 > 6 95 Ba 0.33333333333333 0.50000000000000 0.42396862935923 137.327 > 6 96 Ba 0.66666666666667 0.50000000000000 0.42396862935923 137.327 > 6 97 Ba 0.00000000000000 0.83333333333333 0.42396862935923 137.327 > 6 98 Ba 0.33333333333333 0.83333333333333 0.42396862935923 137.327 > 6 99 Ba 0.66666666666667 0.83333333333333 0.42396862935923 137.327 > 6 100 Ba 0.00000000000000 0.16666666666667 0.92396862935923 137.327 > 6 101 Ba 0.33333333333333 0.16666666666667 0.92396862935923 137.327 > 6 102 Ba 0.66666666666667 0.16666666666667 0.92396862935923 137.327 > 6 103 Ba 0.00000000000000 0.50000000000000 0.92396862935923 137.327 > 6 104 Ba 0.33333333333333 0.50000000000000 0.92396862935923 137.327 > 6 105 Ba 0.66666666666667 0.50000000000000 0.92396862935923 137.327 > 6 106 Ba 0.00000000000000 0.83333333333333 0.92396862935923 137.327 > 6 107 Ba 0.33333333333333 0.83333333333333 0.92396862935923 137.327 > 6 108 Ba 0.66666666666667 0.83333333333333 0.92396862935923 137.327 > 6 *109 Hf 0.00000000000000 0.16666666666667 0.20751390944108 178.490 > 7 110 Hf 0.33333333333333 0.16666666666667 0.20751390944108 178.490 > 7 111 Hf 0.66666666666667 0.16666666666667 0.20751390944108 178.490 > 7 112 Hf 0.00000000000000 0.50000000000000 0.20751390944108 178.490 > 7 113 Hf 0.33333333333333 0.50000000000000 0.20751390944108 178.490 > 7 114 Hf 0.66666666666667 0.50000000000000 0.20751390944108 178.490 > 7 115 Hf 0.00000000000000 0.83333333333333 0.20751390944108 178.490 > 7 116 Hf 0.33333333333333 0.83333333333333 0.20751390944108 178.490 > 7 117 Hf 0.66666666666667 0.83333333333333 0.20751390944108 178.490 > 7 118 Hf 0.00000000000000 0.16666666666667 0.70751390944108 178.490 > 7 119 Hf 0.33333333333333 0.16666666666667 0.70751390944108 178.490 > 7 120 Hf 0.66666666666667 0.16666666666667 0.70751390944108 178.490 > 7 121 Hf 0.00000000000000 0.50000000000000 0.70751390944108 178.490 > 7 122 Hf 0.33333333333333 0.50000000000000 0.70751390944108 178.490 > 7 123 Hf 0.66666666666667 0.50000000000000 0.70751390944108 178.490 > 7 124 Hf 0.00000000000000 0.83333333333333 0.70751390944108 178.490 > 7 125 Hf 0.33333333333333 0.83333333333333 0.70751390944108 178.490 > 7 126 Hf 0.66666666666667 0.83333333333333 0.70751390944108 178.490 > 7 127 Hf 0.16666666666667 0.00000000000000 0.29248609055892 178.490 > 8 128 Hf 0.50000000000000 0.00000000000000 0.29248609055892 178.490 > 8 129 Hf 0.83333333333333 0.00000000000000 0.29248609055892 178.490 > 8 130 Hf 0.16666666666667 0.33333333333333 0.29248609055892 178.490 > 8 131 Hf 0.50000000000000 0.33333333333333 0.29248609055892 178.490 > 8 132 Hf 0.83333333333333 0.33333333333333 0.29248609055892 178.490 > 8 133 Hf 0.16666666666667 0.66666666666667 0.29248609055892 178.490 > 8 134 Hf 0.50000000000000 0.66666666666667 0.29248609055892 178.490 > 8 135 Hf 0.83333333333333 0.66666666666667 0.29248609055892 178.490 > 8 136 Hf 0.16666666666667 0.00000000000000 0.79248609055892 178.490 > 8 137 Hf 0.50000000000000 0.00000000000000 0.79248609055892 178.490 > 8 138 Hf 0.83333333333333 0.00000000000000 0.79248609055892 178.490 > 8 139 Hf 0.16666666666667 0.33333333333333 0.79248609055892 178.490 > 8 140 Hf 0.50000000000000 0.33333333333333 0.79248609055892 178.490 > 8 141 Hf 0.83333333333333 0.33333333333333 0.79248609055892 178.490 > 8 142 Hf 0.16666666666667 0.66666666666667 0.79248609055892 178.490 > 8 143 Hf 0.50000000000000 0.66666666666667 0.79248609055892 178.490 > 8 144 Hf 0.83333333333333 0.66666666666667 0.79248609055892 178.490 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7335170 0.0000000 0.0000000 0.0000000 8.7335170 0.0000000 0.0000000 0.0000000 8.1446318 -------------------------- Born effective charges -------------------------- 1 N -2.8031400 0.0000000 0.0000000 0.0000000 -2.8031400 0.0000000 0.0000000 0.0000000 -4.7630850 2 N -2.8031400 0.0000000 0.0000000 0.0000000 -2.8031400 0.0000000 0.0000000 0.0000000 -4.7630850 3 N -5.1532779 0.0000000 0.0000000 0.0000000 -5.1532779 0.0000000 0.0000000 0.0000000 -1.6627040 4 N -5.1532779 0.0000000 0.0000000 0.0000000 -5.1532779 0.0000000 0.0000000 0.0000000 -1.6627040 5 Ba 2.8800118 0.0000000 0.0000000 0.0000000 2.8800118 0.0000000 0.0000000 0.0000000 3.2650208 6 Ba 2.8800118 0.0000000 0.0000000 0.0000000 2.8800118 0.0000000 0.0000000 0.0000000 3.2650208 7 Hf 5.0764061 0.0000000 0.0000000 0.0000000 5.0764061 0.0000000 0.0000000 0.0000000 3.1607682 8 Hf 5.0764061 0.0000000 0.0000000 0.0000000 5.0764061 0.0000000 0.0000000 0.0000000 3.1607682 ---------------------------------------------------------------------------- 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: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (436, 428), data: False |-- (40, 40), data: True |-- (108, 104), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.360 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.367 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (436, 428), data: False |-- (40, 40), data: True |-- (108, 104), data: True |-- (128, 128), data: True |-- (160, 156), 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 2026-01-07 23:40:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:40:24]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.103753550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.103753550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.377253230000001 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.82104670269335 14.007 2 N 0.00000000000000 0.50000000000000 0.17895329730665 14.007 3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 5 Ba 0.50000000000000 0.00000000000000 0.15206274128153 137.327 6 Ba 0.00000000000000 0.50000000000000 0.84793725871847 137.327 7 Hf 0.00000000000000 0.50000000000000 0.41502781888215 178.490 8 Hf 0.50000000000000 0.00000000000000 0.58497218111785 178.490 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.311260650000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.311260650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.754506460000002 Atomic positions (fractional): 1 N 0.16666666666667 0.00000000000000 0.41052335134668 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41052335134668 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41052335134668 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41052335134668 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41052335134668 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41052335134668 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41052335134668 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41052335134668 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41052335134668 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91052335134668 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91052335134668 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91052335134668 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91052335134668 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91052335134668 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91052335134668 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91052335134668 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91052335134668 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91052335134668 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08947664865332 14.007 > 19 20 N 0.33333333333333 0.16666666666667 0.08947664865332 14.007 > 19 21 N 0.66666666666667 0.16666666666667 0.08947664865332 14.007 > 19 22 N 0.00000000000000 0.50000000000000 0.08947664865332 14.007 > 19 23 N 0.33333333333333 0.50000000000000 0.08947664865332 14.007 > 19 24 N 0.66666666666667 0.50000000000000 0.08947664865332 14.007 > 19 25 N 0.00000000000000 0.83333333333333 0.08947664865332 14.007 > 19 26 N 0.33333333333333 0.83333333333333 0.08947664865332 14.007 > 19 27 N 0.66666666666667 0.83333333333333 0.08947664865332 14.007 > 19 28 N 0.00000000000000 0.16666666666667 0.58947664865332 14.007 > 19 29 N 0.33333333333333 0.16666666666667 0.58947664865332 14.007 > 19 30 N 0.66666666666667 0.16666666666667 0.58947664865332 14.007 > 19 31 N 0.00000000000000 0.50000000000000 0.58947664865332 14.007 > 19 32 N 0.33333333333333 0.50000000000000 0.58947664865332 14.007 > 19 33 N 0.66666666666667 0.50000000000000 0.58947664865332 14.007 > 19 34 N 0.00000000000000 0.83333333333333 0.58947664865332 14.007 > 19 35 N 0.33333333333333 0.83333333333333 0.58947664865332 14.007 > 19 36 N 0.66666666666667 0.83333333333333 0.58947664865332 14.007 > 19 37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 37 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 37 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 37 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 37 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 37 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 37 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 37 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 37 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 37 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 37 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 37 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 37 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 37 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 37 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 37 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 37 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 37 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 37 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 55 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 55 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 55 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 55 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 55 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 55 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 55 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 55 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 55 73 Ba 0.16666666666667 0.00000000000000 0.07603137064077 137.327 > 73 74 Ba 0.50000000000000 0.00000000000000 0.07603137064077 137.327 > 73 75 Ba 0.83333333333333 0.00000000000000 0.07603137064077 137.327 > 73 76 Ba 0.16666666666667 0.33333333333333 0.07603137064077 137.327 > 73 77 Ba 0.50000000000000 0.33333333333333 0.07603137064077 137.327 > 73 78 Ba 0.83333333333333 0.33333333333333 0.07603137064077 137.327 > 73 79 Ba 0.16666666666667 0.66666666666667 0.07603137064077 137.327 > 73 80 Ba 0.50000000000000 0.66666666666667 0.07603137064077 137.327 > 73 81 Ba 0.83333333333333 0.66666666666667 0.07603137064077 137.327 > 73 82 Ba 0.16666666666667 0.00000000000000 0.57603137064077 137.327 > 73 83 Ba 0.50000000000000 0.00000000000000 0.57603137064077 137.327 > 73 84 Ba 0.83333333333333 0.00000000000000 0.57603137064077 137.327 > 73 85 Ba 0.16666666666667 0.33333333333333 0.57603137064077 137.327 > 73 86 Ba 0.50000000000000 0.33333333333333 0.57603137064077 137.327 > 73 87 Ba 0.83333333333333 0.33333333333333 0.57603137064077 137.327 > 73 88 Ba 0.16666666666667 0.66666666666667 0.57603137064077 137.327 > 73 89 Ba 0.50000000000000 0.66666666666667 0.57603137064077 137.327 > 73 90 Ba 0.83333333333333 0.66666666666667 0.57603137064077 137.327 > 73 91 Ba 0.00000000000000 0.16666666666667 0.42396862935923 137.327 > 91 92 Ba 0.33333333333333 0.16666666666667 0.42396862935923 137.327 > 91 93 Ba 0.66666666666667 0.16666666666667 0.42396862935923 137.327 > 91 94 Ba 0.00000000000000 0.50000000000000 0.42396862935923 137.327 > 91 95 Ba 0.33333333333333 0.50000000000000 0.42396862935923 137.327 > 91 96 Ba 0.66666666666667 0.50000000000000 0.42396862935923 137.327 > 91 97 Ba 0.00000000000000 0.83333333333333 0.42396862935923 137.327 > 91 98 Ba 0.33333333333333 0.83333333333333 0.42396862935923 137.327 > 91 99 Ba 0.66666666666667 0.83333333333333 0.42396862935923 137.327 > 91 100 Ba 0.00000000000000 0.16666666666667 0.92396862935923 137.327 > 91 101 Ba 0.33333333333333 0.16666666666667 0.92396862935923 137.327 > 91 102 Ba 0.66666666666667 0.16666666666667 0.92396862935923 137.327 > 91 103 Ba 0.00000000000000 0.50000000000000 0.92396862935923 137.327 > 91 104 Ba 0.33333333333333 0.50000000000000 0.92396862935923 137.327 > 91 105 Ba 0.66666666666667 0.50000000000000 0.92396862935923 137.327 > 91 106 Ba 0.00000000000000 0.83333333333333 0.92396862935923 137.327 > 91 107 Ba 0.33333333333333 0.83333333333333 0.92396862935923 137.327 > 91 108 Ba 0.66666666666667 0.83333333333333 0.92396862935923 137.327 > 91 109 Hf 0.00000000000000 0.16666666666667 0.20751390944108 178.490 > 109 110 Hf 0.33333333333333 0.16666666666667 0.20751390944108 178.490 > 109 111 Hf 0.66666666666667 0.16666666666667 0.20751390944108 178.490 > 109 112 Hf 0.00000000000000 0.50000000000000 0.20751390944108 178.490 > 109 113 Hf 0.33333333333333 0.50000000000000 0.20751390944108 178.490 > 109 114 Hf 0.66666666666667 0.50000000000000 0.20751390944108 178.490 > 109 115 Hf 0.00000000000000 0.83333333333333 0.20751390944108 178.490 > 109 116 Hf 0.33333333333333 0.83333333333333 0.20751390944108 178.490 > 109 117 Hf 0.66666666666667 0.83333333333333 0.20751390944108 178.490 > 109 118 Hf 0.00000000000000 0.16666666666667 0.70751390944108 178.490 > 109 119 Hf 0.33333333333333 0.16666666666667 0.70751390944108 178.490 > 109 120 Hf 0.66666666666667 0.16666666666667 0.70751390944108 178.490 > 109 121 Hf 0.00000000000000 0.50000000000000 0.70751390944108 178.490 > 109 122 Hf 0.33333333333333 0.50000000000000 0.70751390944108 178.490 > 109 123 Hf 0.66666666666667 0.50000000000000 0.70751390944108 178.490 > 109 124 Hf 0.00000000000000 0.83333333333333 0.70751390944108 178.490 > 109 125 Hf 0.33333333333333 0.83333333333333 0.70751390944108 178.490 > 109 126 Hf 0.66666666666667 0.83333333333333 0.70751390944108 178.490 > 109 127 Hf 0.16666666666667 0.00000000000000 0.29248609055892 178.490 > 127 128 Hf 0.50000000000000 0.00000000000000 0.29248609055892 178.490 > 127 129 Hf 0.83333333333333 0.00000000000000 0.29248609055892 178.490 > 127 130 Hf 0.16666666666667 0.33333333333333 0.29248609055892 178.490 > 127 131 Hf 0.50000000000000 0.33333333333333 0.29248609055892 178.490 > 127 132 Hf 0.83333333333333 0.33333333333333 0.29248609055892 178.490 > 127 133 Hf 0.16666666666667 0.66666666666667 0.29248609055892 178.490 > 127 134 Hf 0.50000000000000 0.66666666666667 0.29248609055892 178.490 > 127 135 Hf 0.83333333333333 0.66666666666667 0.29248609055892 178.490 > 127 136 Hf 0.16666666666667 0.00000000000000 0.79248609055892 178.490 > 127 137 Hf 0.50000000000000 0.00000000000000 0.79248609055892 178.490 > 127 138 Hf 0.83333333333333 0.00000000000000 0.79248609055892 178.490 > 127 139 Hf 0.16666666666667 0.33333333333333 0.79248609055892 178.490 > 127 140 Hf 0.50000000000000 0.33333333333333 0.79248609055892 178.490 > 127 141 Hf 0.83333333333333 0.33333333333333 0.79248609055892 178.490 > 127 142 Hf 0.16666666666667 0.66666666666667 0.79248609055892 178.490 > 127 143 Hf 0.50000000000000 0.66666666666667 0.79248609055892 178.490 > 127 144 Hf 0.83333333333333 0.66666666666667 0.79248609055892 178.490 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7335170 0.0000000 0.0000000 0.0000000 8.7335170 0.0000000 0.0000000 0.0000000 8.1446318 -------------------------- Born effective charges -------------------------- 1 N -2.8031400 0.0000000 0.0000000 0.0000000 -2.8031400 0.0000000 0.0000000 0.0000000 -4.7630850 2 N -2.8031400 0.0000000 0.0000000 0.0000000 -2.8031400 0.0000000 0.0000000 0.0000000 -4.7630850 3 N -5.1532779 0.0000000 0.0000000 0.0000000 -5.1532779 0.0000000 0.0000000 0.0000000 -1.6627040 4 N -5.1532779 0.0000000 0.0000000 0.0000000 -5.1532779 0.0000000 0.0000000 0.0000000 -1.6627040 5 Ba 2.8800118 0.0000000 0.0000000 0.0000000 2.8800118 0.0000000 0.0000000 0.0000000 3.2650208 6 Ba 2.8800118 0.0000000 0.0000000 0.0000000 2.8800118 0.0000000 0.0000000 0.0000000 3.2650208 7 Hf 5.0764061 0.0000000 0.0000000 0.0000000 5.0764061 0.0000000 0.0000000 0.0000000 3.1607682 8 Hf 5.0764061 0.0000000 0.0000000 0.0000000 5.0764061 0.0000000 0.0000000 0.0000000 3.1607682 ---------------------------------------------------------------------------- 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[ 37, 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[ 73, 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[ 109, 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:40:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:40:34]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.103753550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.103753550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.377253230000001 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.82104670269335 14.007 2 N 0.00000000000000 0.50000000000000 0.17895329730665 14.007 3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 5 Ba 0.50000000000000 0.00000000000000 0.15206274128153 137.327 6 Ba 0.00000000000000 0.50000000000000 0.84793725871847 137.327 7 Hf 0.00000000000000 0.50000000000000 0.41502781888215 178.490 8 Hf 0.50000000000000 0.00000000000000 0.58497218111785 178.490 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.311260650000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.311260650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.754506460000002 Atomic positions (fractional): 1 N 0.16666666666667 0.00000000000000 0.41052335134668 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41052335134668 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41052335134668 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41052335134668 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41052335134668 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41052335134668 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41052335134668 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41052335134668 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41052335134668 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91052335134668 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91052335134668 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91052335134668 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91052335134668 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91052335134668 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91052335134668 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91052335134668 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91052335134668 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91052335134668 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08947664865332 14.007 > 19 20 N 0.33333333333333 0.16666666666667 0.08947664865332 14.007 > 19 21 N 0.66666666666667 0.16666666666667 0.08947664865332 14.007 > 19 22 N 0.00000000000000 0.50000000000000 0.08947664865332 14.007 > 19 23 N 0.33333333333333 0.50000000000000 0.08947664865332 14.007 > 19 24 N 0.66666666666667 0.50000000000000 0.08947664865332 14.007 > 19 25 N 0.00000000000000 0.83333333333333 0.08947664865332 14.007 > 19 26 N 0.33333333333333 0.83333333333333 0.08947664865332 14.007 > 19 27 N 0.66666666666667 0.83333333333333 0.08947664865332 14.007 > 19 28 N 0.00000000000000 0.16666666666667 0.58947664865332 14.007 > 19 29 N 0.33333333333333 0.16666666666667 0.58947664865332 14.007 > 19 30 N 0.66666666666667 0.16666666666667 0.58947664865332 14.007 > 19 31 N 0.00000000000000 0.50000000000000 0.58947664865332 14.007 > 19 32 N 0.33333333333333 0.50000000000000 0.58947664865332 14.007 > 19 33 N 0.66666666666667 0.50000000000000 0.58947664865332 14.007 > 19 34 N 0.00000000000000 0.83333333333333 0.58947664865332 14.007 > 19 35 N 0.33333333333333 0.83333333333333 0.58947664865332 14.007 > 19 36 N 0.66666666666667 0.83333333333333 0.58947664865332 14.007 > 19 37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 37 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 37 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 37 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 37 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 37 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 37 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 37 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 37 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 37 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 37 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 37 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 37 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 37 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 37 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 37 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 37 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 37 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 37 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 55 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 55 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 55 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 55 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 55 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 55 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 55 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 55 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 55 73 Ba 0.16666666666667 0.00000000000000 0.07603137064077 137.327 > 73 74 Ba 0.50000000000000 0.00000000000000 0.07603137064077 137.327 > 73 75 Ba 0.83333333333333 0.00000000000000 0.07603137064077 137.327 > 73 76 Ba 0.16666666666667 0.33333333333333 0.07603137064077 137.327 > 73 77 Ba 0.50000000000000 0.33333333333333 0.07603137064077 137.327 > 73 78 Ba 0.83333333333333 0.33333333333333 0.07603137064077 137.327 > 73 79 Ba 0.16666666666667 0.66666666666667 0.07603137064077 137.327 > 73 80 Ba 0.50000000000000 0.66666666666667 0.07603137064077 137.327 > 73 81 Ba 0.83333333333333 0.66666666666667 0.07603137064077 137.327 > 73 82 Ba 0.16666666666667 0.00000000000000 0.57603137064077 137.327 > 73 83 Ba 0.50000000000000 0.00000000000000 0.57603137064077 137.327 > 73 84 Ba 0.83333333333333 0.00000000000000 0.57603137064077 137.327 > 73 85 Ba 0.16666666666667 0.33333333333333 0.57603137064077 137.327 > 73 86 Ba 0.50000000000000 0.33333333333333 0.57603137064077 137.327 > 73 87 Ba 0.83333333333333 0.33333333333333 0.57603137064077 137.327 > 73 88 Ba 0.16666666666667 0.66666666666667 0.57603137064077 137.327 > 73 89 Ba 0.50000000000000 0.66666666666667 0.57603137064077 137.327 > 73 90 Ba 0.83333333333333 0.66666666666667 0.57603137064077 137.327 > 73 91 Ba 0.00000000000000 0.16666666666667 0.42396862935923 137.327 > 91 92 Ba 0.33333333333333 0.16666666666667 0.42396862935923 137.327 > 91 93 Ba 0.66666666666667 0.16666666666667 0.42396862935923 137.327 > 91 94 Ba 0.00000000000000 0.50000000000000 0.42396862935923 137.327 > 91 95 Ba 0.33333333333333 0.50000000000000 0.42396862935923 137.327 > 91 96 Ba 0.66666666666667 0.50000000000000 0.42396862935923 137.327 > 91 97 Ba 0.00000000000000 0.83333333333333 0.42396862935923 137.327 > 91 98 Ba 0.33333333333333 0.83333333333333 0.42396862935923 137.327 > 91 99 Ba 0.66666666666667 0.83333333333333 0.42396862935923 137.327 > 91 100 Ba 0.00000000000000 0.16666666666667 0.92396862935923 137.327 > 91 101 Ba 0.33333333333333 0.16666666666667 0.92396862935923 137.327 > 91 102 Ba 0.66666666666667 0.16666666666667 0.92396862935923 137.327 > 91 103 Ba 0.00000000000000 0.50000000000000 0.92396862935923 137.327 > 91 104 Ba 0.33333333333333 0.50000000000000 0.92396862935923 137.327 > 91 105 Ba 0.66666666666667 0.50000000000000 0.92396862935923 137.327 > 91 106 Ba 0.00000000000000 0.83333333333333 0.92396862935923 137.327 > 91 107 Ba 0.33333333333333 0.83333333333333 0.92396862935923 137.327 > 91 108 Ba 0.66666666666667 0.83333333333333 0.92396862935923 137.327 > 91 109 Hf 0.00000000000000 0.16666666666667 0.20751390944108 178.490 > 109 110 Hf 0.33333333333333 0.16666666666667 0.20751390944108 178.490 > 109 111 Hf 0.66666666666667 0.16666666666667 0.20751390944108 178.490 > 109 112 Hf 0.00000000000000 0.50000000000000 0.20751390944108 178.490 > 109 113 Hf 0.33333333333333 0.50000000000000 0.20751390944108 178.490 > 109 114 Hf 0.66666666666667 0.50000000000000 0.20751390944108 178.490 > 109 115 Hf 0.00000000000000 0.83333333333333 0.20751390944108 178.490 > 109 116 Hf 0.33333333333333 0.83333333333333 0.20751390944108 178.490 > 109 117 Hf 0.66666666666667 0.83333333333333 0.20751390944108 178.490 > 109 118 Hf 0.00000000000000 0.16666666666667 0.70751390944108 178.490 > 109 119 Hf 0.33333333333333 0.16666666666667 0.70751390944108 178.490 > 109 120 Hf 0.66666666666667 0.16666666666667 0.70751390944108 178.490 > 109 121 Hf 0.00000000000000 0.50000000000000 0.70751390944108 178.490 > 109 122 Hf 0.33333333333333 0.50000000000000 0.70751390944108 178.490 > 109 123 Hf 0.66666666666667 0.50000000000000 0.70751390944108 178.490 > 109 124 Hf 0.00000000000000 0.83333333333333 0.70751390944108 178.490 > 109 125 Hf 0.33333333333333 0.83333333333333 0.70751390944108 178.490 > 109 126 Hf 0.66666666666667 0.83333333333333 0.70751390944108 178.490 > 109 127 Hf 0.16666666666667 0.00000000000000 0.29248609055892 178.490 > 127 128 Hf 0.50000000000000 0.00000000000000 0.29248609055892 178.490 > 127 129 Hf 0.83333333333333 0.00000000000000 0.29248609055892 178.490 > 127 130 Hf 0.16666666666667 0.33333333333333 0.29248609055892 178.490 > 127 131 Hf 0.50000000000000 0.33333333333333 0.29248609055892 178.490 > 127 132 Hf 0.83333333333333 0.33333333333333 0.29248609055892 178.490 > 127 133 Hf 0.16666666666667 0.66666666666667 0.29248609055892 178.490 > 127 134 Hf 0.50000000000000 0.66666666666667 0.29248609055892 178.490 > 127 135 Hf 0.83333333333333 0.66666666666667 0.29248609055892 178.490 > 127 136 Hf 0.16666666666667 0.00000000000000 0.79248609055892 178.490 > 127 137 Hf 0.50000000000000 0.00000000000000 0.79248609055892 178.490 > 127 138 Hf 0.83333333333333 0.00000000000000 0.79248609055892 178.490 > 127 139 Hf 0.16666666666667 0.33333333333333 0.79248609055892 178.490 > 127 140 Hf 0.50000000000000 0.33333333333333 0.79248609055892 178.490 > 127 141 Hf 0.83333333333333 0.33333333333333 0.79248609055892 178.490 > 127 142 Hf 0.16666666666667 0.66666666666667 0.79248609055892 178.490 > 127 143 Hf 0.50000000000000 0.66666666666667 0.79248609055892 178.490 > 127 144 Hf 0.83333333333333 0.66666666666667 0.79248609055892 178.490 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.7335170 0.0000000 0.0000000 0.0000000 8.7335170 0.0000000 0.0000000 0.0000000 8.1446318 -------------------------- Born effective charges -------------------------- 1 N -2.8031400 0.0000000 0.0000000 0.0000000 -2.8031400 0.0000000 0.0000000 0.0000000 -4.7630850 2 N -2.8031400 0.0000000 0.0000000 0.0000000 -2.8031400 0.0000000 0.0000000 0.0000000 -4.7630850 3 N -5.1532779 0.0000000 0.0000000 0.0000000 -5.1532779 0.0000000 0.0000000 0.0000000 -1.6627040 4 N -5.1532779 0.0000000 0.0000000 0.0000000 -5.1532779 0.0000000 0.0000000 0.0000000 -1.6627040 5 Ba 2.8800118 0.0000000 0.0000000 0.0000000 2.8800118 0.0000000 0.0000000 0.0000000 3.2650208 6 Ba 2.8800118 0.0000000 0.0000000 0.0000000 2.8800118 0.0000000 0.0000000 0.0000000 3.2650208 7 Hf 5.0764061 0.0000000 0.0000000 0.0000000 5.0764061 0.0000000 0.0000000 0.0000000 3.1607682 8 Hf 5.0764061 0.0000000 0.0000000 0.0000000 5.0764061 0.0000000 0.0000000 0.0000000 3.1607682 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 ... [ 12 12 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 305, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 112 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 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 -0.000 -0.000) 0.000 2.431 ( -0.000 0.000 -0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 4.505 ( -0.000 0.000 0.000) 0.000 4.505 ( -0.000 0.000 -0.000) 0.000 5.098 ( 0.000 0.000 -0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 6.355 ( -0.000 0.000 -0.000) 0.000 6.917 ( 0.000 0.000 0.000) 0.000 6.917 ( -0.000 0.000 0.000) 0.000 9.982 ( -0.000 0.000 0.000) 0.000 12.191 ( 0.000 0.000 0.000) 0.000 12.191 ( 0.000 0.000 -0.000) 0.000 13.865 ( 0.000 0.000 -0.000) 0.000 18.218 ( -0.000 0.000 -0.000) 0.000 18.218 ( 0.000 0.000 0.000) 0.000 19.051 ( -0.000 0.000 0.000) 0.000 21.354 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 23.730 0.000 0.000) 23.730 0.705 ( 32.132 0.000 0.000) 32.132 0.913 ( 43.998 0.000 0.000) 43.998 2.173 ( 7.082 0.000 0.000) 7.082 2.366 ( -4.970 0.000 0.000) 4.970 2.425 ( -0.687 0.000 0.000) 0.687 2.691 ( -1.738 0.000 0.000) 1.738 3.088 ( 10.008 0.000 0.000) 10.008 3.591 ( 4.513 0.000 0.000) 4.513 4.537 ( 2.740 0.000 0.000) 2.740 4.667 ( 14.661 0.000 0.000) 14.661 5.102 ( 1.298 0.000 0.000) 1.298 6.487 ( 12.516 0.000 0.000) 12.516 6.990 ( 7.233 0.000 0.000) 7.233 7.168 ( 23.965 0.000 0.000) 23.965 7.518 ( 32.349 0.000 0.000) 32.349 9.948 ( -3.095 0.000 0.000) 3.095 12.423 ( 22.218 0.000 0.000) 22.218 13.716 ( -14.075 0.000 0.000) 14.075 18.059 ( 0.704 0.000 0.000) 0.704 18.153 ( -6.398 0.000 0.000) 6.398 18.163 ( -4.573 0.000 0.000) 4.573 19.219 ( 15.184 0.000 0.000) 15.184 21.331 ( -2.043 0.000 0.000) 2.043 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 25.000 0.000 0.000) 25.000 1.261 ( 22.010 0.000 0.000) 22.010 1.768 ( 39.729 0.000 0.000) 39.729 2.283 ( -2.345 0.000 0.000) 2.345 2.402 ( -1.604 0.000 0.000) 1.604 2.403 ( 15.689 0.000 0.000) 15.689 2.657 ( -1.298 0.000 0.000) 1.298 3.329 ( 12.856 0.000 0.000) 12.856 3.685 ( 3.891 0.000 0.000) 3.891 4.590 ( 1.838 0.000 0.000) 1.838 5.031 ( 19.606 0.000 0.000) 19.606 5.183 ( 6.995 0.000 0.000) 6.995 6.833 ( 20.607 0.000 0.000) 20.607 7.205 ( 13.538 0.000 0.000) 13.538 7.825 ( 38.571 0.000 0.000) 38.571 8.354 ( 46.805 0.000 0.000) 46.805 9.872 ( -3.746 0.000 0.000) 3.746 13.049 ( 37.950 0.000 0.000) 37.950 13.330 ( -22.879 0.000 0.000) 22.879 17.965 ( -11.899 0.000 0.000) 11.899 18.061 ( -5.174 0.000 0.000) 5.174 18.065 ( -0.542 0.000 0.000) 0.542 19.606 ( 21.607 0.000 0.000) 21.607 21.283 ( -2.386 0.000 0.000) 2.386 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 23.911 0.000 0.000) 23.911 1.606 ( 12.794 0.000 0.000) 12.794 2.294 ( 3.971 0.000 0.000) 3.971 2.358 ( -2.686 0.000 0.000) 2.686 2.471 ( 22.753 0.000 0.000) 22.753 2.679 ( 9.573 0.000 0.000) 9.573 2.790 ( 21.443 0.000 0.000) 21.443 3.585 ( 11.850 0.000 0.000) 11.850 3.726 ( -0.078 0.000 0.000) 0.078 4.590 ( -2.237 0.000 0.000) 2.237 5.377 ( 11.548 0.000 0.000) 11.548 5.417 ( 17.662 0.000 0.000) 17.662 7.281 ( 22.453 0.000 0.000) 22.453 7.517 ( 16.484 0.000 0.000) 16.484 8.640 ( 39.473 0.000 0.000) 39.473 9.290 ( 40.814 0.000 0.000) 40.814 9.845 ( 4.166 0.000 0.000) 4.166 12.828 ( -25.692 0.000 0.000) 25.692 13.901 ( 44.415 0.000 0.000) 44.415 17.677 ( -16.245 0.000 0.000) 16.245 17.958 ( -4.953 0.000 0.000) 4.953 18.027 ( -3.258 0.000 0.000) 3.258 20.056 ( 22.003 0.000 0.000) 22.003 21.243 ( -1.520 0.000 0.000) 1.520 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 8.588 0.000 0.000) 8.588 1.899 ( 17.507 0.000 0.000) 17.507 2.293 ( -3.784 0.000 0.000) 3.784 2.466 ( 13.377 0.000 0.000) 13.377 2.554 ( -2.079 0.000 0.000) 2.079 3.160 ( 24.801 0.000 0.000) 24.801 3.236 ( 21.725 0.000 0.000) 21.725 3.674 ( -5.210 0.000 0.000) 5.210 3.789 ( 7.794 0.000 0.000) 7.794 4.494 ( -7.200 0.000 0.000) 7.200 5.622 ( 11.776 0.000 0.000) 11.776 5.725 ( 12.322 0.000 0.000) 12.322 7.706 ( 18.644 0.000 0.000) 18.644 7.839 ( 14.363 0.000 0.000) 14.363 9.352 ( 29.188 0.000 0.000) 29.188 9.698 ( 5.832 0.000 0.000) 5.832 10.317 ( 35.258 0.000 0.000) 35.258 12.316 ( -24.151 0.000 0.000) 24.151 14.799 ( 43.014 0.000 0.000) 43.014 17.309 ( -20.066 0.000 0.000) 20.066 17.864 ( -4.168 0.000 0.000) 4.168 17.939 ( -5.002 0.000 0.000) 5.002 20.475 ( 18.829 0.000 0.000) 18.829 21.215 ( -1.629 0.000 0.000) 1.629 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 6.825 0.000 0.000) 6.825 2.176 ( 10.595 0.000 0.000) 10.595 2.205 ( -4.809 0.000 0.000) 4.809 2.483 ( -4.881 0.000 0.000) 4.881 2.814 ( 19.334 0.000 0.000) 19.334 3.476 ( -7.429 0.000 0.000) 7.429 3.607 ( 12.034 0.000 0.000) 12.034 3.656 ( 19.383 0.000 0.000) 19.383 3.885 ( 1.227 0.000 0.000) 1.227 4.299 ( -11.868 0.000 0.000) 11.868 5.830 ( 8.168 0.000 0.000) 8.168 5.905 ( 5.245 0.000 0.000) 5.245 8.011 ( 10.918 0.000 0.000) 10.918 8.070 ( 7.779 0.000 0.000) 7.779 9.784 ( 12.888 0.000 0.000) 12.888 9.809 ( 5.644 0.000 0.000) 5.644 10.969 ( 27.713 0.000 0.000) 27.713 11.861 ( -20.732 0.000 0.000) 20.732 15.618 ( 37.210 0.000 0.000) 37.210 16.858 ( -24.504 0.000 0.000) 24.504 17.797 ( -2.114 0.000 0.000) 2.114 17.842 ( -4.129 0.000 0.000) 4.129 20.809 ( 13.853 0.000 0.000) 13.853 21.161 ( -4.067 0.000 0.000) 4.067 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -5.765 0.000 0.000) 5.765 2.098 ( 5.765 0.000 0.000) 5.765 2.357 ( -7.474 0.000 0.000) 7.474 2.357 ( 7.474 0.000 0.000) 7.474 3.195 ( -17.179 0.000 0.000) 17.179 3.195 ( 17.179 0.000 0.000) 17.179 3.828 ( -6.986 0.000 0.000) 6.986 3.828 ( 6.986 0.000 0.000) 6.986 4.016 ( -15.965 0.000 0.000) 15.965 4.016 ( 15.965 0.000 0.000) 15.965 5.937 ( -2.072 0.000 0.000) 2.072 5.937 ( 2.072 0.000 0.000) 2.072 8.138 ( -1.379 0.000 0.000) 1.379 8.138 ( 1.379 0.000 0.000) 1.379 9.892 ( -0.998 0.000 0.000) 0.998 9.892 ( 0.998 0.000 0.000) 0.998 11.451 ( -20.730 0.000 0.000) 20.730 11.451 ( 20.730 0.000 0.000) 20.730 16.304 ( -30.359 0.000 0.000) 30.359 16.304 ( 30.359 0.000 0.000) 30.359 17.786 ( -1.142 0.000 0.000) 1.142 17.786 ( 1.142 0.000 0.000) 1.142 21.036 ( -8.510 0.000 0.000) 8.510 21.036 ( 8.510 0.000 0.000) 8.510 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 9.120 9.120 0.000) 12.898 0.667 ( 16.813 16.813 0.000) 23.777 1.568 ( 35.458 35.458 0.000) 50.146 2.258 ( -5.382 -5.382 0.000) 7.611 2.291 ( 8.269 8.269 0.000) 11.694 2.525 ( 4.497 4.497 0.000) 6.360 2.644 ( -1.358 -1.358 0.000) 1.920 3.140 ( 5.302 5.302 0.000) 7.498 3.623 ( 2.894 2.894 0.000) 4.092 4.648 ( 6.681 6.681 0.000) 9.448 4.692 ( 6.101 6.101 0.000) 8.628 5.121 ( 2.298 2.298 0.000) 3.250 6.515 ( 7.114 7.114 0.000) 10.060 7.079 ( 7.582 7.582 0.000) 10.722 7.385 ( 21.349 21.349 0.000) 30.191 7.896 ( 30.600 30.600 0.000) 43.275 9.864 ( -6.261 -6.261 0.000) 8.854 12.479 ( 13.588 13.588 0.000) 19.216 13.574 ( -13.454 -13.454 0.000) 19.026 18.058 ( -7.788 -7.788 0.000) 11.014 18.143 ( -2.806 -2.806 0.000) 3.969 18.183 ( 5.501 5.501 0.000) 7.779 19.378 ( 14.509 14.509 0.000) 20.519 21.320 ( -0.994 -0.994 0.000) 1.406 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 30.532 -19.886 0.000) 36.437 1.071 ( 21.881 9.829 0.000) 23.988 2.149 ( 18.857 22.317 0.000) 29.217 2.187 ( -1.225 -4.264 0.000) 4.437 2.534 ( 16.155 7.492 0.000) 17.807 2.570 ( 0.085 11.124 0.000) 11.124 2.686 ( 7.511 8.012 0.000) 10.982 3.302 ( 10.137 -2.235 0.000) 10.380 3.692 ( 3.433 1.029 0.000) 3.584 4.679 ( -0.081 8.334 0.000) 8.335 4.993 ( 18.410 -3.086 0.000) 18.667 5.215 ( 7.212 3.263 0.000) 7.916 6.783 ( 17.871 -2.150 0.000) 18.000 7.284 ( 12.481 7.238 0.000) 14.427 7.968 ( 33.651 13.369 0.000) 36.210 8.629 ( 39.593 23.267 0.000) 45.923 9.735 ( -5.856 -12.201 0.000) 13.533 12.994 ( 34.648 0.189 0.000) 34.648 13.203 ( -22.127 -12.109 0.000) 25.224 17.849 ( -12.691 -9.734 0.000) 15.995 18.067 ( -4.263 -0.585 0.000) 4.302 18.225 ( -0.756 11.095 0.000) 11.120 19.753 ( 21.150 13.627 0.000) 25.160 21.300 ( -0.738 1.739 0.000) 1.889 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 22.197 -13.390 0.000) 25.923 1.521 ( 21.634 4.983 0.000) 22.201 2.220 ( 4.522 -1.648 0.000) 4.813 2.436 ( 12.102 0.746 0.000) 12.125 2.545 ( -1.968 12.489 0.000) 12.643 2.688 ( 4.928 3.859 0.000) 6.259 3.100 ( 24.207 19.176 0.000) 30.882 3.520 ( 10.541 -5.995 0.000) 12.126 3.748 ( 1.993 3.365 0.000) 3.911 4.650 ( -2.948 5.457 0.000) 6.202 5.377 ( 18.387 -3.458 0.000) 18.710 5.408 ( 11.268 3.048 0.000) 11.673 7.186 ( 20.635 -8.261 0.000) 22.227 7.570 ( 14.980 5.013 0.000) 15.797 8.665 ( 33.169 1.972 0.000) 33.228 9.398 ( 29.382 8.320 0.000) 30.537 9.688 ( 7.217 -13.566 0.000) 15.366 12.714 ( -25.272 -10.966 0.000) 27.549 13.796 ( 42.506 -6.775 0.000) 43.042 17.547 ( -16.965 -11.346 0.000) 20.409 17.980 ( -4.137 1.119 0.000) 4.286 18.169 ( -4.523 10.893 0.000) 11.794 20.196 ( 21.665 13.001 0.000) 25.267 21.294 ( 0.062 4.933 0.000) 4.933 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 12.916 -2.963 0.000) 13.252 1.910 ( 15.854 1.135 0.000) 15.894 2.333 ( 3.015 4.213 0.000) 5.180 2.555 ( 6.878 8.090 0.000) 10.619 2.560 ( -0.194 0.148 0.000) 0.244 2.928 ( 18.371 -6.380 0.000) 19.448 3.480 ( 9.842 4.961 0.000) 11.022 3.700 ( 6.449 -7.889 0.000) 10.189 3.804 ( 6.017 15.894 0.000) 16.994 4.557 ( -6.163 5.239 0.000) 8.089 5.646 ( 11.531 2.502 0.000) 11.799 5.707 ( 13.497 -1.741 0.000) 13.609 7.584 ( 17.979 -11.936 0.000) 21.581 7.860 ( 12.688 2.038 0.000) 12.850 9.257 ( 24.096 -9.438 0.000) 25.879 9.585 ( 3.308 -11.178 0.000) 11.657 10.239 ( 32.176 -6.953 0.000) 32.918 12.204 ( -24.462 -10.824 0.000) 26.749 14.662 ( 41.690 -10.945 0.000) 43.103 17.163 ( -20.846 -12.847 0.000) 24.487 17.905 ( -3.125 2.907 0.000) 4.268 18.057 ( -6.033 9.392 0.000) 11.163 20.608 ( 18.460 12.395 0.000) 22.236 21.293 ( -0.463 7.532 0.000) 7.546 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 8.663 2.608 0.000) 9.047 2.165 ( 9.319 0.222 0.000) 9.322 2.296 ( -3.758 7.173 0.000) 8.098 2.499 ( -5.043 1.487 0.000) 5.257 2.845 ( 18.029 3.119 0.000) 18.297 3.312 ( 16.790 -12.191 0.000) 20.749 3.468 ( -7.158 -0.786 0.000) 7.201 3.756 ( -1.442 -9.827 0.000) 9.932 4.015 ( 11.763 18.628 0.000) 22.031 4.408 ( -8.226 7.907 0.000) 11.410 5.850 ( 7.981 2.087 0.000) 8.250 5.908 ( 6.089 0.215 0.000) 6.093 7.896 ( 12.348 -11.667 0.000) 16.988 8.051 ( 5.519 -1.899 0.000) 5.836 9.617 ( 11.226 -16.083 0.000) 19.613 9.670 ( 4.483 -12.800 0.000) 13.562 10.828 ( 25.660 -13.611 0.000) 29.046 11.732 ( -21.962 -12.357 0.000) 25.200 15.460 ( 36.488 -13.476 0.000) 38.897 16.698 ( -25.061 -14.095 0.000) 28.753 17.861 ( -1.021 4.906 0.000) 5.011 17.942 ( -4.903 8.075 0.000) 9.447 20.933 ( 13.381 11.632 0.000) 17.730 21.259 ( -3.255 9.342 0.000) 9.893 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -6.452 5.193 0.000) 8.283 2.156 ( 6.452 5.193 0.000) 8.283 2.369 ( -7.502 1.137 0.000) 7.587 2.369 ( 7.502 1.137 0.000) 7.587 3.200 ( -15.736 0.614 0.000) 15.748 3.200 ( 15.736 0.614 0.000) 15.748 3.629 ( -11.007 -11.360 0.000) 15.817 3.629 ( 11.007 -11.360 0.000) 15.817 4.230 ( -9.450 12.812 0.000) 15.920 4.230 ( 9.450 12.812 0.000) 15.920 5.952 ( -1.667 1.484 0.000) 2.232 5.952 ( 1.667 1.484 0.000) 2.232 8.067 ( -4.035 -7.232 0.000) 8.281 8.067 ( 4.035 -7.232 0.000) 8.281 9.725 ( -0.221 -15.738 0.000) 15.739 9.725 ( 0.221 -15.738 0.000) 15.739 11.298 ( -21.440 -14.667 0.000) 25.977 11.298 ( 21.440 -14.667 0.000) 25.977 16.138 ( -30.336 -14.479 0.000) 33.615 16.138 ( 30.336 -14.479 0.000) 33.615 17.870 ( -2.025 6.702 0.000) 7.001 17.870 ( 2.025 6.702 0.000) 7.001 21.148 ( -7.902 10.638 0.000) 13.252 21.148 ( 7.902 10.638 0.000) 13.252 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 12.093 12.093 0.000) 17.102 1.334 ( 15.308 15.308 0.000) 21.649 2.157 ( 1.567 1.567 0.000) 2.216 2.418 ( 4.274 4.274 0.000) 6.044 2.671 ( 9.326 9.326 0.000) 13.188 2.775 ( 7.344 7.344 0.000) 10.386 3.033 ( 19.944 19.944 0.000) 28.205 3.272 ( 0.629 0.629 0.000) 0.889 3.753 ( 5.908 5.908 0.000) 8.355 4.839 ( 0.990 0.990 0.000) 1.400 4.999 ( 9.904 9.904 0.000) 14.007 5.321 ( 7.266 7.266 0.000) 10.275 6.819 ( 5.869 5.869 0.000) 8.300 7.473 ( 10.921 10.921 0.000) 15.445 8.316 ( 19.311 19.311 0.000) 27.309 9.156 ( 26.357 26.357 0.000) 37.275 9.459 ( -12.822 -12.822 0.000) 18.133 12.865 ( -20.466 -20.466 0.000) 28.943 13.204 ( 20.540 20.540 0.000) 29.048 17.598 ( -14.679 -14.679 0.000) 20.759 18.035 ( -2.286 -2.286 0.000) 3.233 18.374 ( 2.583 2.583 0.000) 3.653 20.111 ( 20.452 20.452 0.000) 28.923 21.355 ( 3.523 3.523 0.000) 4.982 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 25.489 -4.782 0.000) 25.934 1.658 ( 15.762 8.119 0.000) 17.730 2.259 ( 8.467 5.573 0.000) 10.137 2.485 ( 3.929 2.922 0.000) 4.896 2.821 ( -2.190 14.094 0.000) 14.263 2.827 ( 5.450 8.937 0.000) 10.468 3.351 ( 10.403 4.303 0.000) 11.258 3.363 ( 7.471 -9.010 0.000) 11.704 3.953 ( 12.955 17.059 0.000) 21.421 4.772 ( -4.898 5.128 0.000) 7.092 5.317 ( 17.880 -0.833 0.000) 17.899 5.506 ( 10.581 6.695 0.000) 12.521 6.994 ( 10.481 -9.896 0.000) 14.415 7.710 ( 11.880 8.505 0.000) 14.611 8.691 ( 16.572 -0.136 0.000) 16.573 9.275 ( -4.212 -17.374 0.000) 17.877 9.653 ( 22.023 8.312 0.000) 23.539 12.403 ( -24.366 -19.044 0.000) 30.925 13.766 ( 32.873 5.466 0.000) 33.325 17.258 ( -18.754 -16.612 0.000) 25.053 17.986 ( -2.235 -0.385 0.000) 2.268 18.346 ( -4.432 5.044 0.000) 6.715 20.541 ( 21.032 19.827 0.000) 28.904 21.434 ( 3.942 8.355 0.000) 9.238 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 20.620 -4.375 0.000) 21.079 1.951 ( 12.869 2.989 0.000) 13.212 2.466 ( 8.905 8.708 0.000) 12.455 2.564 ( 2.225 0.863 0.000) 2.387 2.762 ( -0.254 11.543 0.000) 11.545 2.940 ( 7.753 5.645 0.000) 9.590 3.474 ( 2.198 -2.968 0.000) 3.693 3.510 ( 5.711 -9.961 0.000) 11.482 4.205 ( 10.480 20.367 0.000) 22.906 4.663 ( -5.676 4.380 0.000) 7.169 5.665 ( 15.415 -1.896 0.000) 15.532 5.730 ( 10.830 5.848 0.000) 12.308 7.229 ( 12.829 -22.611 0.000) 25.997 7.922 ( 7.922 4.141 0.000) 8.939 8.970 ( 11.031 -18.694 0.000) 21.706 9.284 ( 3.895 -16.138 0.000) 16.601 10.056 ( 18.324 -11.122 0.000) 21.435 11.895 ( -25.319 -18.994 0.000) 31.652 14.471 ( 35.350 -5.914 0.000) 35.841 16.840 ( -22.363 -18.209 0.000) 28.839 17.952 ( -0.977 1.611 0.000) 1.884 18.226 ( -6.685 5.915 0.000) 8.926 20.939 ( 17.648 19.051 0.000) 25.969 21.500 ( 2.276 12.113 0.000) 12.325 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 13.567 1.144 0.000) 13.615 2.186 ( 10.322 1.707 0.000) 10.462 2.466 ( -6.345 8.595 0.000) 10.683 2.533 ( -4.811 1.678 0.000) 5.095 2.945 ( 14.784 6.757 0.000) 16.255 3.166 ( 12.779 -1.980 0.000) 12.932 3.446 ( -4.697 -1.226 0.000) 4.854 3.559 ( -1.467 -8.686 0.000) 8.809 4.364 ( 5.547 15.318 0.000) 16.292 4.551 ( -5.187 5.421 0.000) 7.503 5.912 ( 8.386 0.115 0.000) 8.386 5.918 ( 7.109 4.642 0.000) 8.491 7.519 ( 15.373 -25.728 0.000) 29.971 7.985 ( -2.641 -5.217 0.000) 5.847 9.162 ( 8.468 -27.300 0.000) 28.583 9.356 ( 1.416 -16.015 0.000) 16.077 10.438 ( 20.141 -24.014 0.000) 31.342 11.382 ( -25.033 -21.262 0.000) 32.844 15.168 ( 32.834 -13.507 0.000) 35.504 16.352 ( -25.650 -18.905 0.000) 31.864 17.952 ( 1.085 3.631 0.000) 3.790 18.096 ( -5.833 5.977 0.000) 8.352 21.244 ( 12.283 17.964 0.000) 21.762 21.512 ( -1.374 14.680 0.000) 14.744 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -8.086 5.159 0.000) 9.592 2.272 ( 8.086 5.159 0.000) 9.592 2.402 ( -6.681 2.061 0.000) 6.992 2.402 ( 6.681 2.061 0.000) 6.992 3.227 ( -10.936 2.312 0.000) 11.178 3.227 ( 10.936 2.312 0.000) 11.178 3.449 ( -8.262 -5.765 0.000) 10.075 3.449 ( 8.262 -5.765 0.000) 10.075 4.457 ( -4.210 9.120 0.000) 10.045 4.457 ( 4.210 9.120 0.000) 10.045 5.996 ( -0.102 2.719 0.000) 2.721 5.996 ( 0.102 2.719 0.000) 2.721 7.818 ( -12.795 -18.204 0.000) 22.251 7.818 ( 12.795 -18.204 0.000) 22.251 9.311 ( -5.522 -22.889 0.000) 23.545 9.311 ( 5.522 -22.889 0.000) 23.545 10.885 ( -23.644 -24.907 0.000) 34.342 10.885 ( 23.644 -24.907 0.000) 34.342 15.797 ( -29.094 -17.658 0.000) 34.033 15.797 ( 29.094 -17.658 0.000) 34.033 17.999 ( -3.573 5.218 0.000) 6.324 17.999 ( 3.573 5.218 0.000) 6.324 21.435 ( -6.486 16.530 0.000) 17.757 21.435 ( 6.487 16.530 0.000) 17.757 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 13.198 13.198 0.000) 18.665 1.838 ( 9.335 9.335 0.000) 13.202 2.437 ( 11.436 11.436 0.000) 16.173 2.545 ( 3.064 3.064 0.000) 4.333 2.994 ( 6.308 6.308 0.000) 8.920 3.077 ( 7.065 7.065 0.000) 9.991 3.189 ( -4.179 -4.179 0.000) 5.910 3.374 ( 0.380 0.380 0.000) 0.537 4.323 ( 16.831 16.831 0.000) 23.803 4.802 ( -2.461 -2.461 0.000) 3.480 5.403 ( 9.480 9.480 0.000) 13.406 5.677 ( 9.855 9.855 0.000) 13.937 6.801 ( -8.430 -8.430 0.000) 11.922 7.898 ( 9.328 9.328 0.000) 13.192 8.634 ( -5.725 -5.725 0.000) 8.097 9.014 ( -6.100 -6.100 0.000) 8.627 9.772 ( 2.588 2.588 0.000) 3.659 11.964 ( -23.629 -23.629 0.000) 33.416 14.015 ( 17.961 17.961 0.000) 25.400 16.882 ( -20.318 -20.318 0.000) 28.733 17.975 ( -0.473 -0.473 0.000) 0.669 18.368 ( -2.284 -2.284 0.000) 3.230 20.958 ( 20.316 20.316 0.000) 28.731 21.609 ( 8.311 8.311 0.000) 11.753 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 19.822 2.433 0.000) 19.971 2.033 ( 9.853 5.126 0.000) 11.107 2.597 ( 1.236 1.937 0.000) 2.298 2.662 ( 7.062 9.255 0.000) 11.641 2.992 ( -2.910 10.197 0.000) 10.604 3.082 ( 3.768 6.925 0.000) 7.884 3.331 ( 8.088 -6.299 0.000) 10.252 3.404 ( 2.099 -3.118 0.000) 3.759 4.577 ( 7.469 15.673 0.000) 17.362 4.712 ( -5.272 0.151 0.000) 5.275 5.653 ( 13.646 1.316 0.000) 13.710 5.881 ( 9.371 8.678 0.000) 12.772 6.707 ( 1.034 -26.914 0.000) 26.934 8.023 ( -0.749 5.317 0.000) 5.369 8.507 ( -3.021 -26.244 0.000) 26.417 9.032 ( 5.833 -6.831 0.000) 8.983 9.777 ( -0.329 -16.431 0.000) 16.434 11.457 ( -26.190 -23.634 0.000) 35.277 14.447 ( 23.611 3.295 0.000) 23.839 16.439 ( -23.092 -21.042 0.000) 31.241 17.975 ( 0.686 0.931 0.000) 1.157 18.284 ( -5.322 0.059 0.000) 5.322 21.338 ( 16.643 19.373 0.000) 25.541 21.752 ( 5.414 11.901 0.000) 13.075 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 16.773 0.092 0.000) 16.773 2.232 ( 9.453 2.839 0.000) 9.870 2.565 ( -4.403 1.427 0.000) 4.629 2.601 ( -9.381 3.757 0.000) 10.105 3.117 ( 10.959 9.975 0.000) 14.818 3.200 ( 7.757 3.924 0.000) 8.693 3.422 ( -1.026 -1.010 0.000) 1.440 3.432 ( 1.439 -3.262 0.000) 3.565 4.621 ( -3.042 1.733 0.000) 3.501 4.634 ( -0.769 11.608 0.000) 11.634 5.907 ( 10.401 -0.627 0.000) 10.420 6.027 ( 4.490 5.366 0.000) 6.996 6.884 ( 15.962 -34.807 0.000) 38.292 7.776 ( -20.679 -18.377 0.000) 27.665 8.617 ( 11.547 -22.123 0.000) 24.956 9.086 ( -4.173 -9.853 0.000) 10.700 9.896 ( 14.984 -27.957 0.000) 31.719 10.906 ( -27.854 -24.734 0.000) 37.251 14.944 ( 24.897 -8.410 0.000) 26.279 15.953 ( -24.526 -20.087 0.000) 31.702 18.006 ( 2.406 1.902 0.000) 3.067 18.171 ( -5.401 1.658 0.000) 5.650 21.620 ( 10.932 18.115 0.000) 21.158 21.818 ( 0.849 14.538 0.000) 14.563 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -8.485 1.021 0.000) 8.546 2.335 ( 8.485 1.021 0.000) 8.546 2.449 ( -3.686 2.364 0.000) 4.379 2.449 ( 3.686 2.364 0.000) 4.379 3.297 ( -3.854 4.289 0.000) 5.766 3.297 ( 3.854 4.289 0.000) 5.766 3.397 ( -2.698 0.273 0.000) 2.712 3.397 ( 2.698 0.273 0.000) 2.712 4.602 ( -1.077 5.739 0.000) 5.839 4.602 ( 1.077 5.739 0.000) 5.839 6.046 ( -2.900 1.670 0.000) 3.346 6.046 ( 2.900 1.670 0.000) 3.346 7.304 ( -23.730 -32.041 0.000) 39.871 7.304 ( 23.730 -32.041 0.000) 39.871 8.885 ( -13.320 -17.698 0.000) 22.151 8.885 ( 13.320 -17.698 0.000) 22.151 10.344 ( -26.582 -26.761 0.000) 37.719 10.344 ( 26.582 -26.761 0.000) 37.719 15.450 ( -24.908 -16.190 0.000) 29.707 15.450 ( 24.908 -16.190 0.000) 29.707 18.073 ( -4.143 2.233 0.000) 4.707 18.073 ( 4.143 2.233 0.000) 4.707 21.779 ( -4.778 16.528 0.000) 17.205 21.779 ( 4.778 16.528 0.000) 17.205 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 10.891 10.891 0.000) 15.402 2.156 ( 6.789 6.789 0.000) 9.601 2.623 ( 0.132 0.132 0.000) 0.187 2.747 ( -2.714 -2.714 0.000) 3.838 3.164 ( 8.070 8.070 0.000) 11.412 3.186 ( 3.432 3.432 0.000) 4.854 3.323 ( 4.907 4.907 0.000) 6.939 3.382 ( 1.264 1.264 0.000) 1.788 4.678 ( -2.795 -2.795 0.000) 3.953 4.820 ( 7.438 7.438 0.000) 10.519 5.732 ( 6.381 6.381 0.000) 9.024 6.054 ( 7.125 7.125 0.000) 10.076 6.243 ( -15.473 -15.473 0.000) 21.882 7.858 ( -30.369 -30.369 0.000) 42.948 8.200 ( 5.470 5.470 0.000) 7.736 9.030 ( 5.472 5.472 0.000) 7.739 9.412 ( -17.687 -17.687 0.000) 25.013 10.951 ( -25.966 -25.966 0.000) 36.721 14.584 ( 9.659 9.659 0.000) 13.659 15.995 ( -22.350 -22.350 0.000) 31.608 17.998 ( 1.427 1.427 0.000) 2.018 18.249 ( -3.052 -3.052 0.000) 4.317 21.697 ( 15.452 15.452 0.000) 21.852 21.961 ( 8.284 8.284 0.000) 11.715 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 13.760 2.552 0.000) 13.994 2.299 ( 6.953 3.734 0.000) 7.892 2.585 ( -3.869 0.337 0.000) 3.884 2.602 ( -9.567 -3.275 0.000) 10.112 3.269 ( 5.458 1.943 0.000) 5.794 3.322 ( 6.140 9.042 0.000) 10.929 3.423 ( 1.718 1.572 0.000) 2.329 3.424 ( 3.227 1.771 0.000) 3.681 4.643 ( 0.541 1.285 0.000) 1.395 4.849 ( -4.188 9.643 0.000) 10.513 5.893 ( 8.671 -0.407 0.000) 8.681 6.072 ( 0.537 -7.340 0.000) 7.360 6.239 ( 9.187 -20.418 0.000) 22.390 7.193 ( -32.867 -35.815 0.000) 48.610 8.365 ( 9.824 -4.447 0.000) 10.784 8.931 ( -16.838 -8.114 0.000) 18.691 9.397 ( 17.761 -17.164 0.000) 24.699 10.409 ( -27.210 -23.704 0.000) 36.087 14.825 ( 13.922 -3.343 0.000) 14.317 15.548 ( -21.237 -19.440 0.000) 28.791 18.037 ( 2.493 1.321 0.000) 2.821 18.175 ( -3.895 -0.977 0.000) 4.016 21.952 ( 9.481 14.079 0.000) 16.974 22.077 ( 3.043 10.632 0.000) 11.059 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -9.439 -1.141 0.000) 9.507 2.330 ( 9.439 -1.141 0.000) 9.507 2.488 ( -3.732 1.477 0.000) 4.013 2.488 ( 3.732 1.477 0.000) 4.013 3.372 ( -2.467 2.270 0.000) 3.352 3.372 ( 2.467 2.270 0.000) 3.352 3.438 ( -0.283 3.080 0.000) 3.093 3.438 ( 0.283 3.080 0.000) 3.093 4.720 ( -6.498 6.596 0.000) 9.259 4.720 ( 6.498 6.596 0.000) 9.259 6.043 ( -5.026 -2.210 0.000) 5.490 6.043 ( 5.026 -2.210 0.000) 5.490 6.588 ( -25.128 -35.917 0.000) 43.834 6.588 ( 25.128 -35.917 0.000) 43.834 8.604 ( -14.064 -10.336 0.000) 17.453 8.604 ( 14.064 -10.336 0.000) 17.453 9.862 ( -26.024 -19.543 0.000) 32.545 9.862 ( 26.024 -19.543 0.000) 32.545 15.148 ( -17.901 -13.298 0.000) 22.300 15.148 ( 17.901 -13.298 0.000) 22.300 18.099 ( -3.495 0.501 0.000) 3.531 18.099 ( 3.495 0.501 0.000) 3.531 22.079 ( -3.031 12.509 0.000) 12.871 22.079 ( 3.031 12.509 0.000) 12.871 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 5.963 5.963 0.000) 8.433 2.370 ( 1.982 1.982 0.000) 2.803 2.507 ( -4.404 -4.404 0.000) 6.228 2.571 ( -1.918 -1.918 0.000) 2.713 3.299 ( 2.250 2.250 0.000) 3.183 3.430 ( 0.631 0.631 0.000) 0.892 3.471 ( 2.359 2.359 0.000) 3.336 3.473 ( 2.497 2.497 0.000) 3.532 4.713 ( 6.240 6.240 0.000) 8.824 4.989 ( 1.818 1.818 0.000) 2.571 5.754 ( -7.729 -7.729 0.000) 10.931 5.911 ( 2.529 2.529 0.000) 3.576 6.122 ( -4.054 -4.054 0.000) 5.734 6.466 ( -33.288 -33.288 0.000) 47.076 8.352 ( 2.246 2.246 0.000) 3.176 8.675 ( -14.258 -14.258 0.000) 20.163 9.321 ( 7.212 7.212 0.000) 10.200 9.956 ( -20.741 -20.741 0.000) 29.331 14.812 ( 2.250 2.250 0.000) 3.182 15.184 ( -15.810 -15.810 0.000) 22.359 18.066 ( 1.556 1.556 0.000) 2.201 18.143 ( -1.974 -1.974 0.000) 2.792 22.178 ( 8.034 8.034 0.000) 11.361 22.238 ( 4.968 4.968 0.000) 7.026 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( -6.919 -1.422 0.000) 7.063 2.301 ( 6.919 -1.422 0.000) 7.063 2.513 ( -3.259 0.960 0.000) 3.397 2.513 ( 3.259 0.960 0.000) 3.397 3.375 ( -4.573 -1.523 0.000) 4.820 3.375 ( 4.573 -1.523 0.000) 4.820 3.498 ( -0.123 2.434 0.000) 2.437 3.498 ( 0.123 2.434 0.000) 2.437 4.885 ( -9.395 9.327 0.000) 13.239 4.885 ( 9.395 9.327 0.000) 13.239 5.890 ( -16.823 -20.629 0.000) 26.619 5.890 ( 16.823 -20.629 0.000) 26.619 6.022 ( -2.957 -9.183 0.000) 9.647 6.022 ( 2.957 -9.183 0.000) 9.647 8.449 ( -7.617 -5.133 0.000) 9.185 8.449 ( 7.617 -5.133 0.000) 9.185 9.575 ( -16.405 -8.752 0.000) 18.593 9.575 ( 16.405 -8.752 0.000) 18.593 14.927 ( -9.236 -8.006 0.000) 12.223 14.927 ( 9.236 -8.006 0.000) 12.223 18.102 ( -1.975 -0.050 0.000) 1.975 18.102 ( 1.975 -0.050 0.000) 1.975 22.274 ( -1.430 6.581 0.000) 6.735 22.274 ( 1.430 6.581 0.000) 6.735 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 9.490 ( 0.000 0.000 0.000) 0.000 9.490 ( 0.000 0.000 0.000) 0.000 14.842 ( 0.000 0.000 0.000) 0.000 14.842 ( 0.000 0.000 0.000) 0.000 18.101 ( 0.000 0.000 0.000) 0.000 18.101 ( 0.000 0.000 0.000) 0.000 22.342 ( 0.000 0.000 0.000) 0.000 22.342 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 0.000 21.087) 21.087 0.429 ( -0.000 0.000 21.087) 21.087 0.809 ( 0.000 0.000 40.345) 40.345 1.957 ( -0.000 0.000 -11.890) 11.890 1.957 ( -0.000 0.000 -11.890) 11.890 2.532 ( -0.000 0.000 7.212) 7.212 2.532 ( -0.000 0.000 7.212) 7.212 3.514 ( -0.000 -0.000 -4.313) 4.313 3.880 ( -0.000 -0.000 -19.172) 19.172 4.480 ( -0.000 -0.000 -2.221) 2.221 4.480 ( 0.000 0.000 -2.221) 2.221 5.247 ( 0.000 -0.000 11.376) 11.376 6.408 ( 0.000 0.000 4.789) 4.789 6.408 ( 0.000 0.000 4.789) 4.789 6.926 ( 0.000 0.000 0.825) 0.825 6.926 ( 0.000 0.000 0.825) 0.825 9.991 ( 0.000 0.000 0.861) 0.861 12.207 ( 0.000 0.000 1.455) 1.455 12.207 ( -0.000 -0.000 1.455) 1.455 14.436 ( 0.000 0.000 -1.066) 1.066 18.226 ( 0.000 0.000 0.739) 0.739 18.226 ( 0.000 0.000 0.739) 0.739 21.343 ( 0.000 0.000 -0.948) 0.948 22.125 ( 0.000 0.000 2.268) 2.268 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 14.658 0.000 15.021) 20.988 0.826 ( 27.336 0.000 11.136) 29.517 1.232 ( 33.766 0.000 25.723) 42.448 2.020 ( 6.374 0.000 -11.900) 13.500 2.274 ( 11.656 0.000 -20.240) 23.357 2.490 ( -0.931 0.000 6.129) 6.199 2.533 ( 0.212 0.000 7.309) 7.312 3.318 ( -13.079 0.000 2.329) 13.284 3.553 ( 0.438 0.000 -3.544) 3.571 4.515 ( 2.981 0.000 -1.991) 3.585 4.712 ( 16.382 0.000 3.322) 16.715 5.153 ( -0.858 0.000 5.835) 5.898 6.537 ( 12.244 0.000 4.536) 13.057 7.000 ( 7.259 0.000 0.847) 7.309 7.123 ( 30.495 0.000 -5.632) 31.010 7.338 ( 40.652 0.000 -8.899) 41.614 9.950 ( -3.386 0.000 0.239) 3.395 12.439 ( 22.156 0.000 1.395) 22.200 13.549 ( 20.348 0.000 -17.221) 26.658 15.122 ( 77.661 0.000 -91.296) 119.859 18.161 ( -6.401 0.000 0.736) 6.443 18.356 ( 10.854 0.000 1.075) 10.907 20.917 ( -42.400 0.000 29.445) 51.622 21.597 ( -14.502 0.000 28.510) 31.986 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 21.218 0.000 3.829) 21.561 1.321 ( 19.765 0.000 5.811) 20.601 1.967 ( 35.858 0.000 16.058) 39.289 2.209 ( 10.787 0.000 -10.294) 14.911 2.266 ( -3.736 0.000 -4.395) 5.769 2.563 ( 4.337 0.000 6.962) 8.202 2.576 ( 4.408 0.000 -2.873) 5.262 3.293 ( 5.165 0.000 -5.805) 7.770 3.632 ( 7.067 0.000 -4.665) 8.468 4.574 ( 2.155 0.000 -1.463) 2.605 5.091 ( 19.617 0.000 5.183) 20.291 5.204 ( 5.690 0.000 2.190) 6.097 6.876 ( 20.210 0.000 3.914) 20.585 7.215 ( 13.602 0.000 0.927) 13.634 7.832 ( 39.353 0.000 0.764) 39.361 8.263 ( 48.409 0.000 -8.055) 49.074 9.872 ( -3.645 0.000 -0.105) 3.647 13.063 ( 37.852 0.000 1.242) 37.872 13.368 ( -21.624 0.000 4.078) 22.005 16.411 ( 43.914 0.000 -84.339) 95.087 17.973 ( -11.905 0.000 0.728) 11.927 18.543 ( 4.313 0.000 5.676) 7.129 20.291 ( -14.396 0.000 36.110) 38.874 21.447 ( -4.720 0.000 15.985) 16.668 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 22.611 0.000 -2.070) 22.705 1.628 ( 11.382 0.000 2.072) 11.569 2.237 ( 2.423 0.000 -6.131) 6.593 2.332 ( 0.679 0.000 -2.401) 2.495 2.519 ( 7.255 0.000 0.342) 7.263 2.768 ( 24.744 0.000 12.192) 27.585 2.806 ( 19.034 0.000 1.422) 19.087 3.391 ( 3.334 0.000 -13.075) 13.494 3.818 ( 10.094 0.000 2.972) 10.523 4.579 ( -1.980 0.000 -0.932) 2.188 5.366 ( 10.239 0.000 -0.307) 10.244 5.474 ( 17.050 0.000 4.589) 17.657 7.316 ( 22.076 0.000 3.193) 22.306 7.529 ( 16.579 0.000 1.080) 16.614 8.640 ( 38.075 0.000 0.329) 38.076 9.207 ( 40.093 0.000 -7.880) 40.860 9.862 ( 6.318 0.000 1.592) 6.516 12.868 ( -25.932 0.000 3.893) 26.223 13.912 ( 44.315 0.000 1.053) 44.327 17.045 ( 21.723 0.000 -50.822) 55.270 17.685 ( -16.254 0.000 0.714) 16.270 18.478 ( -9.432 0.000 12.536) 15.688 20.284 ( 10.022 0.000 17.033) 19.763 21.366 ( -3.381 0.000 11.361) 11.854 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 8.120 0.000 0.346) 8.127 1.847 ( 17.803 0.000 -4.015) 18.250 2.296 ( -3.334 0.000 0.344) 3.351 2.374 ( 11.425 0.000 -7.696) 13.776 2.525 ( -2.445 0.000 -3.043) 3.904 3.234 ( 21.557 0.000 -0.152) 21.557 3.316 ( 24.776 0.000 12.973) 27.967 3.408 ( -1.977 0.000 -14.578) 14.712 3.996 ( 6.557 0.000 9.309) 11.386 4.488 ( -7.036 0.000 -0.548) 7.057 5.593 ( 11.480 0.000 -2.103) 11.671 5.767 ( 11.393 0.000 3.352) 11.876 7.734 ( 18.351 0.000 2.566) 18.529 7.853 ( 14.471 0.000 1.280) 14.527 9.305 ( 25.881 0.000 -3.689) 26.142 9.648 ( 8.731 0.000 -5.496) 10.317 10.343 ( 35.118 0.000 2.622) 35.215 12.356 ( -23.923 0.000 3.639) 24.198 14.809 ( 42.936 0.000 0.885) 42.945 17.316 ( -20.074 0.000 0.697) 20.086 17.374 ( 12.011 0.000 -28.092) 30.552 18.234 ( -13.262 0.000 10.934) 17.188 20.564 ( 15.366 0.000 7.498) 17.098 21.301 ( -3.283 0.000 7.859) 8.517 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 6.848 0.000 -0.002) 6.848 2.130 ( 10.763 0.000 -4.151) 11.536 2.211 ( -4.913 0.000 0.545) 4.943 2.442 ( -5.119 0.000 -3.787) 6.368 2.693 ( 17.894 0.000 -9.712) 20.359 3.298 ( -9.039 0.000 -13.325) 16.102 3.653 ( 19.392 0.000 -0.228) 19.393 3.737 ( 16.454 0.000 12.210) 20.490 4.064 ( -0.102 0.000 11.669) 11.669 4.296 ( -11.783 0.000 -0.323) 11.788 5.806 ( 8.932 0.000 -1.868) 9.126 5.926 ( 4.119 0.000 1.662) 4.442 8.034 ( 10.709 0.000 2.093) 10.912 8.087 ( 7.897 0.000 1.500) 8.038 9.668 ( 11.258 0.000 -7.579) 13.572 9.803 ( 5.931 0.000 -3.492) 6.883 11.008 ( 28.583 0.000 3.555) 28.803 11.908 ( -20.288 0.000 4.259) 20.730 15.626 ( 37.162 0.000 0.768) 37.170 16.866 ( -24.503 0.000 0.689) 24.513 17.575 ( 8.685 0.000 -13.163) 15.770 17.973 ( -11.991 0.000 5.005) 12.994 20.857 ( 12.975 0.000 4.349) 13.684 21.219 ( -5.175 0.000 5.255) 7.375 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( -5.956 0.000 0.233) 5.961 2.100 ( 5.956 0.000 0.233) 5.961 2.313 ( -7.562 0.000 -4.144) 8.623 2.313 ( 7.562 0.000 -4.144) 8.623 3.044 ( -15.612 0.000 -11.394) 19.327 3.044 ( 15.612 0.000 -11.394) 19.327 3.984 ( -7.943 0.000 11.963) 14.359 3.984 ( 7.943 0.000 11.963) 14.359 4.013 ( -15.943 0.000 -0.229) 15.945 4.013 ( 15.943 0.000 -0.229) 15.945 5.934 ( -3.225 0.000 -0.245) 3.235 5.934 ( 3.225 0.000 -0.245) 3.235 8.157 ( -1.230 0.000 1.756) 2.143 8.157 ( 1.230 0.000 1.756) 2.143 9.823 ( -3.968 0.000 -6.146) 7.315 9.823 ( 3.968 0.000 -6.146) 7.315 11.502 ( -20.960 0.000 4.517) 21.442 11.502 ( 20.960 0.000 4.517) 21.442 16.311 ( -30.339 0.000 0.706) 30.347 16.311 ( 30.339 0.000 0.706) 30.347 17.755 ( -9.516 0.000 -2.824) 9.926 17.755 ( 9.516 0.000 -2.824) 9.926 21.079 ( -8.806 0.000 3.949) 9.651 21.079 ( 8.806 0.000 3.949) 9.651 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 6.940 6.940 18.271) 20.740 0.849 ( 12.273 12.273 16.063) 23.648 1.706 ( 30.795 30.795 13.120) 45.484 2.118 ( 7.184 7.184 -13.170) 16.633 2.257 ( -3.521 -3.521 -6.686) 8.337 2.479 ( 5.221 5.221 -3.486) 8.165 2.643 ( 5.254 5.254 7.667) 10.677 3.223 ( -4.296 -4.296 -0.287) 6.082 3.564 ( 2.097 2.097 -5.161) 5.952 4.628 ( 6.834 6.834 -1.855) 9.841 4.746 ( 6.624 6.624 4.343) 10.325 5.156 ( 1.242 1.242 3.916) 4.292 6.566 ( 7.054 7.054 4.699) 11.028 7.082 ( 7.314 7.314 0.257) 10.347 7.386 ( 23.182 23.182 -0.010) 32.784 7.760 ( 34.055 34.055 -10.365) 49.263 9.865 ( -6.557 -6.557 0.105) 9.273 12.502 ( 13.854 13.854 2.131) 19.709 13.578 ( -7.766 -7.766 0.858) 11.017 15.847 ( 52.241 52.241 -102.311) 126.198 18.065 ( -7.843 -7.843 0.617) 11.110 18.488 ( 9.879 9.879 1.980) 14.110 20.594 ( -23.576 -23.576 39.835) 51.947 21.526 ( -4.080 -4.080 21.334) 22.100 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 22.097 -5.383 7.457) 23.935 1.218 ( 21.783 1.687 11.761) 24.813 2.161 ( 6.145 7.058 -2.573) 9.705 2.187 ( 4.646 3.285 -0.353) 5.701 2.362 ( 13.224 5.726 -8.200) 16.580 2.673 ( 14.256 14.144 2.447) 20.231 2.715 ( 4.433 11.264 6.489) 13.735 3.235 ( 4.462 -5.110 -7.457) 10.081 3.661 ( 7.520 3.289 -3.082) 8.767 4.676 ( -0.061 9.580 -0.525) 9.594 5.035 ( 18.184 -4.842 3.818) 19.201 5.230 ( 6.277 2.779 1.617) 7.052 6.829 ( 17.502 -1.891 4.250) 18.109 7.286 ( 12.571 6.584 0.128) 14.191 7.990 ( 33.913 14.471 2.227) 36.939 8.539 ( 40.752 23.431 -8.171) 47.713 9.732 ( -5.779 -12.351 -0.288) 13.639 13.014 ( 33.899 0.842 1.895) 33.962 13.249 ( -21.644 -11.975 4.529) 25.147 16.726 ( 32.514 24.503 -74.337) 84.756 17.857 ( -12.578 -9.999 0.553) 16.077 18.633 ( 1.753 6.297 7.278) 9.783 20.270 ( -4.986 -0.365 30.352) 30.761 21.459 ( -2.662 1.230 15.110) 15.392 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 20.652 -4.234 -0.397) 21.086 1.640 ( 18.142 2.198 7.104) 19.607 2.187 ( 3.620 -1.351 -2.908) 4.836 2.413 ( 9.394 4.346 -6.310) 12.122 2.480 ( 2.796 0.724 -2.500) 3.820 2.741 ( 4.326 5.842 4.814) 8.719 3.157 ( 24.209 18.800 5.696) 31.176 3.342 ( 5.377 -3.919 -12.544) 14.199 3.845 ( 9.467 3.524 4.513) 11.063 4.644 ( -3.209 5.845 -0.596) 6.695 5.379 ( 12.558 -0.143 0.186) 12.560 5.435 ( 15.686 -1.757 2.685) 16.011 7.224 ( 20.274 -7.914 3.563) 22.053 7.575 ( 15.232 4.434 0.444) 15.871 8.674 ( 31.619 2.828 1.227) 31.769 9.313 ( 29.287 8.350 -8.100) 31.513 9.704 ( 8.810 -13.846 1.509) 16.480 12.751 ( -25.590 -11.316 3.502) 28.199 13.812 ( 42.191 -6.372 1.459) 42.694 17.216 ( 17.257 13.706 -45.091) 50.188 17.558 ( -16.647 -11.242 0.224) 20.089 18.535 ( -10.002 3.924 12.347) 16.367 20.376 ( 12.687 9.083 13.907) 20.901 21.415 ( -1.797 4.668 11.053) 12.133 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 14.567 -3.220 -2.220) 15.082 1.944 ( 12.235 5.081 1.996) 13.397 2.302 ( 4.599 2.708 -2.487) 5.889 2.470 ( 4.122 7.114 -6.672) 10.589 2.532 ( -0.923 0.620 -4.026) 4.176 3.005 ( 19.522 -7.677 6.245) 21.887 3.378 ( 0.452 -2.306 -9.983) 10.256 3.626 ( 18.489 12.796 1.994) 22.573 4.004 ( 5.554 3.828 10.457) 12.443 4.546 ( -6.286 4.928 -1.019) 8.052 5.618 ( 11.552 2.476 -1.983) 11.979 5.742 ( 12.644 -2.334 2.619) 13.122 7.617 ( 17.731 -11.509 3.000) 21.350 7.871 ( 13.022 1.802 1.007) 13.185 9.216 ( 20.809 -8.707 -3.031) 22.760 9.554 ( 5.265 -9.431 -3.857) 11.469 10.244 ( 32.914 -8.882 0.833) 34.101 12.239 ( -24.274 -11.252 3.210) 26.947 14.673 ( 41.496 -10.806 0.998) 42.892 17.168 ( -20.569 -12.816 0.387) 24.238 17.495 ( 9.987 9.385 -25.304) 28.777 18.292 ( -12.782 4.390 9.954) 16.785 20.682 ( 15.774 11.249 6.427) 20.412 21.378 ( -2.112 7.303 7.647) 10.783 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 9.437 0.996 -1.436) 9.598 2.153 ( 8.640 2.416 -1.373) 9.076 2.277 ( -4.471 6.062 -1.505) 7.682 2.449 ( -5.187 0.616 -4.689) 7.019 2.734 ( 16.704 4.139 -8.699) 19.283 3.277 ( -4.792 -2.024 -9.525) 10.853 3.446 ( 16.696 -8.595 6.680) 19.931 3.889 ( 4.182 -3.191 7.721) 9.343 4.084 ( 5.047 11.198 6.961) 14.118 4.401 ( -7.626 7.325 -0.728) 10.599 5.830 ( 8.731 2.367 -1.597) 9.186 5.925 ( 5.171 -0.138 1.340) 5.343 7.925 ( 12.166 -11.145 2.617) 16.705 8.070 ( 5.843 -1.691 1.666) 6.307 9.519 ( 10.176 -14.170 -6.780) 18.717 9.660 ( 3.803 -13.416 -3.093) 14.283 10.856 ( 26.837 -14.527 2.689) 30.635 11.774 ( -21.570 -12.881 3.765) 25.404 15.468 ( 36.390 -13.490 0.734) 38.817 16.704 ( -25.052 -14.185 0.600) 28.795 17.671 ( 7.923 7.643 -12.208) 16.439 18.044 ( -11.338 5.555 4.306) 13.339 20.977 ( 12.726 11.237 3.964) 17.434 21.316 ( -4.357 9.162 5.094) 11.352 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -6.885 4.200 -0.683) 8.094 2.149 ( 6.885 4.200 -0.683) 8.094 2.322 ( -7.086 1.145 -4.248) 8.341 2.322 ( 7.086 1.145 -4.248) 8.341 3.062 ( -14.346 1.987 -9.861) 17.521 3.062 ( 14.346 1.987 -9.861) 17.521 3.770 ( -12.781 -10.045 10.015) 19.093 3.770 ( 12.781 -10.045 10.015) 19.093 4.242 ( -8.237 11.282 1.323) 14.031 4.242 ( 8.237 11.282 1.323) 14.031 5.950 ( -2.625 1.533 -0.179) 3.045 5.950 ( 2.625 1.533 -0.179) 3.045 8.091 ( -3.797 -6.734 2.229) 8.046 8.091 ( 3.797 -6.734 2.229) 8.046 9.662 ( -3.763 -15.286 -5.741) 16.756 9.662 ( 3.763 -15.286 -5.741) 16.756 11.343 ( -21.745 -15.280 3.950) 26.868 11.343 ( 21.745 -15.280 3.950) 26.868 16.144 ( -30.306 -14.556 0.621) 33.626 16.144 ( 30.306 -14.556 0.621) 33.626 17.838 ( -8.949 6.634 -2.872) 11.504 17.838 ( 8.949 6.634 -2.872) 11.504 21.190 ( -8.252 10.447 3.769) 13.836 21.190 ( 8.252 10.447 3.769) 13.836 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 11.182 11.182 15.628) 22.233 1.413 ( 14.353 14.353 7.545) 21.655 2.142 ( 0.880 0.880 -1.719) 2.122 2.386 ( 3.699 3.699 -2.639) 5.859 2.464 ( 9.110 9.110 -14.039) 19.055 2.916 ( 7.462 7.462 7.506) 12.951 3.072 ( 13.954 13.954 3.137) 19.982 3.149 ( 4.276 4.276 -9.841) 11.550 3.786 ( 9.351 9.351 1.652) 13.327 4.882 ( 0.122 0.122 3.777) 3.781 4.981 ( 9.865 9.865 -1.557) 14.037 5.325 ( 6.666 6.666 0.420) 9.436 6.868 ( 5.827 5.827 4.467) 9.373 7.465 ( 10.676 10.676 -0.785) 15.118 8.355 ( 19.709 19.709 3.887) 28.143 9.071 ( 26.657 26.657 -7.967) 38.531 9.455 ( -12.726 -12.726 -0.413) 18.002 12.903 ( -21.041 -21.041 3.625) 29.977 13.232 ( 20.475 20.475 2.623) 29.074 17.190 ( 19.074 19.074 -53.208) 59.655 17.603 ( -14.714 -14.714 0.430) 20.813 18.695 ( -1.644 -1.644 10.591) 10.843 20.356 ( 9.792 9.792 17.578) 22.378 21.495 ( 2.198 2.198 12.779) 13.151 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 20.590 0.585 9.589) 22.721 1.737 ( 16.261 6.944 7.186) 19.086 2.227 ( 7.676 5.355 -2.920) 9.804 2.452 ( 3.908 1.402 -3.233) 5.262 2.622 ( 5.146 10.155 -12.381) 16.819 2.912 ( -3.346 9.039 0.244) 9.641 3.210 ( 7.766 -5.536 -5.164) 10.846 3.465 ( 14.399 7.495 3.539) 16.614 4.025 ( 12.848 14.728 5.694) 20.357 4.778 ( -6.187 5.865 0.587) 8.545 5.315 ( 18.080 -2.527 -0.022) 18.256 5.498 ( 10.239 6.249 -0.685) 12.015 7.040 ( 10.310 -9.560 4.223) 14.681 7.703 ( 12.249 7.950 -0.701) 14.620 8.723 ( 15.199 1.053 3.224) 15.573 9.270 ( -3.676 -15.592 -0.856) 16.043 9.586 ( 22.921 6.431 -6.076) 24.569 12.430 ( -24.771 -19.632 2.487) 31.705 13.788 ( 32.407 5.538 2.024) 32.939 17.262 ( -18.627 -16.387 0.201) 24.810 17.494 ( 11.277 11.261 -33.441) 37.045 18.573 ( -9.278 -1.002 10.532) 14.071 20.643 ( 16.910 16.557 8.372) 25.103 21.542 ( 2.254 7.383 9.712) 12.406 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 16.950 -0.068 2.034) 17.072 2.025 ( 11.649 3.211 5.716) 13.367 2.429 ( 8.991 9.156 -3.084) 13.198 2.511 ( 0.761 -0.584 -5.631) 5.712 2.665 ( 1.487 10.226 -8.898) 13.637 2.963 ( 10.312 2.164 2.596) 10.852 3.329 ( 3.291 -1.869 -5.179) 6.415 3.691 ( 7.639 -3.400 7.795) 11.432 4.246 ( 8.026 16.574 4.117) 18.869 4.651 ( -6.206 4.595 -1.149) 7.807 5.660 ( 14.991 -1.529 -0.351) 15.072 5.723 ( 11.286 4.407 -0.656) 12.134 7.273 ( 12.744 -21.994 3.995) 25.732 7.929 ( 8.863 3.943 0.503) 9.713 8.957 ( 8.662 -16.571 -0.534) 18.706 9.284 ( 3.373 -15.410 -0.789) 15.794 10.020 ( 20.420 -12.799 -3.047) 24.291 11.919 ( -25.238 -19.661 2.128) 32.063 14.484 ( 34.965 -5.921 1.195) 35.483 16.844 ( -22.352 -18.268 0.413) 28.870 17.679 ( 7.502 7.798 -19.552) 22.346 18.359 ( -11.048 1.435 7.049) 13.183 20.989 ( 16.274 17.988 4.494) 24.670 21.576 ( 0.784 11.430 6.743) 13.294 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 12.417 1.171 -2.125) 12.652 2.223 ( 8.200 4.017 1.994) 9.347 2.407 ( -6.858 3.565 -5.386) 9.421 2.489 ( -3.743 5.733 -4.122) 7.992 2.861 ( 14.555 8.230 -6.484) 17.933 3.233 ( 9.098 -1.468 3.294) 9.787 3.353 ( 3.483 -1.028 -1.241) 3.838 3.751 ( -2.330 -7.641 11.681) 14.151 4.358 ( 3.962 12.817 -0.272) 13.418 4.534 ( -5.183 5.306 -1.583) 7.584 5.899 ( 8.329 3.122 -0.864) 8.937 5.923 ( 7.377 1.137 0.127) 7.465 7.561 ( 15.308 -24.937 3.911) 29.521 8.012 ( -1.737 -4.497 2.450) 5.408 9.115 ( 7.507 -25.005 -3.737) 26.374 9.328 ( -0.316 -16.654 -3.300) 16.981 10.445 ( 21.927 -25.035 0.792) 33.289 11.411 ( -24.768 -22.089 2.497) 33.280 15.175 ( 32.635 -13.610 0.655) 35.366 16.357 ( -25.658 -19.014 0.402) 31.938 17.819 ( 6.708 6.132 -9.949) 13.475 18.144 ( -9.822 3.596 2.363) 10.723 21.279 ( 11.993 17.529 3.194) 21.478 21.563 ( -2.362 14.243 4.501) 15.122 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -9.439 2.381 -3.709) 10.417 2.225 ( 9.439 2.381 -3.709) 10.417 2.382 ( -6.241 5.153 -2.099) 8.361 2.382 ( 6.241 5.153 -2.099) 8.361 3.136 ( -11.248 5.352 -5.895) 13.781 3.136 ( 11.248 5.352 -5.895) 13.781 3.596 ( -12.129 -7.000 10.821) 17.698 3.596 ( 12.129 -7.000 10.821) 17.698 4.439 ( -4.244 7.866 -1.651) 9.089 4.439 ( 4.244 7.866 -1.651) 9.089 5.993 ( -0.708 2.542 -0.256) 2.651 5.993 ( 0.708 2.542 -0.256) 2.651 7.857 ( -12.489 -17.279 3.642) 21.628 7.857 ( 12.489 -17.279 3.642) 21.628 9.259 ( -5.987 -22.225 -4.798) 23.512 9.259 ( 5.987 -22.225 -4.798) 23.512 10.914 ( -24.011 -25.781 2.567) 35.324 10.914 ( 24.012 -25.781 2.567) 35.324 15.802 ( -29.037 -17.789 0.431) 34.056 15.802 ( 29.037 -17.789 0.431) 34.056 17.965 ( -7.868 5.058 -3.088) 9.850 17.965 ( 7.868 5.058 -3.088) 9.850 21.471 ( -6.872 16.211 3.284) 17.911 21.471 ( 6.872 16.211 3.284) 17.911 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 12.744 12.744 13.712) 22.645 1.902 ( 8.993 8.993 6.015) 14.069 2.401 ( 11.430 11.430 -3.527) 16.545 2.486 ( 1.752 1.752 -5.668) 6.186 2.818 ( 7.941 7.941 -12.127) 16.528 2.992 ( -2.481 -2.481 -10.722) 11.281 3.196 ( 5.905 5.905 6.255) 10.435 3.547 ( 2.508 2.508 8.526) 9.234 4.351 ( 14.711 14.711 2.839) 20.998 4.811 ( -3.041 -3.041 0.915) 4.396 5.378 ( 9.146 9.146 -2.239) 13.126 5.665 ( 9.830 9.830 -1.102) 13.946 6.853 ( -8.177 -8.177 4.691) 12.480 7.884 ( 9.344 9.344 -1.268) 13.275 8.683 ( -5.478 -5.478 4.876) 9.154 9.021 ( -5.792 -5.792 0.624) 8.215 9.696 ( 2.879 2.879 -7.254) 8.318 11.980 ( -24.077 -24.077 1.420) 34.080 14.033 ( 17.574 17.574 1.673) 24.909 16.886 ( -20.331 -20.331 0.361) 28.754 17.680 ( 7.225 7.225 -22.110) 24.357 18.495 ( -6.215 -6.215 7.211) 11.368 21.012 ( 18.795 18.795 4.771) 27.005 21.693 ( 7.001 7.001 7.482) 12.410 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 15.568 6.066 9.088) 19.020 2.096 ( 10.055 4.182 5.580) 12.237 2.499 ( -1.132 -0.214 -8.475) 8.553 2.646 ( 9.323 10.606 -1.971) 14.258 2.879 ( 1.070 10.371 -8.746) 13.609 3.024 ( 7.588 2.946 -3.900) 9.026 3.325 ( 5.082 1.744 2.415) 5.891 3.597 ( 2.252 -4.579 11.246) 12.349 4.557 ( 4.735 12.536 -1.289) 13.462 4.710 ( -5.214 1.339 -0.343) 5.394 5.628 ( 13.856 0.092 -2.116) 14.017 5.872 ( 9.589 8.849 -0.878) 13.078 6.764 ( 1.221 -26.214 5.107) 26.735 8.029 ( 1.762 5.704 0.425) 5.985 8.536 ( -5.713 -25.052 3.024) 25.872 9.037 ( 4.841 -6.586 0.252) 8.177 9.720 ( 1.521 -16.828 -5.249) 17.693 11.467 ( -26.283 -24.245 0.899) 35.770 14.457 ( 23.211 2.996 0.884) 23.420 16.443 ( -23.131 -21.081 0.320) 31.298 17.805 ( 5.425 4.811 -13.596) 15.409 18.344 ( -8.099 -2.675 3.645) 9.276 21.372 ( 16.056 18.782 3.108) 24.905 21.811 ( 4.279 11.015 5.238) 12.926 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 11.928 3.516 1.413) 12.516 2.298 ( 8.820 2.951 4.131) 10.177 2.428 ( -4.912 0.602 -7.689) 9.144 2.648 ( -5.653 7.391 -0.372) 9.312 3.060 ( 12.486 10.992 -4.477) 17.227 3.229 ( 11.275 0.837 3.088) 11.720 3.377 ( 0.160 2.771 -0.291) 2.790 3.607 ( -2.220 -6.128 10.972) 12.762 4.561 ( -1.730 5.337 -4.366) 7.109 4.630 ( -3.469 6.353 -1.471) 7.386 5.889 ( 10.758 -1.800 -1.615) 11.027 6.020 ( 4.461 5.357 -0.603) 6.997 6.943 ( 15.978 -34.032 5.312) 37.969 7.826 ( -19.760 -16.975 4.669) 26.465 8.597 ( 10.296 -21.514 -1.757) 23.916 9.056 ( -5.556 -9.616 -3.040) 11.514 9.889 ( 17.016 -28.220 -0.535) 32.958 10.917 ( -27.735 -25.549 0.968) 37.722 14.947 ( 24.703 -8.647 0.323) 26.175 15.956 ( -24.589 -20.176 0.217) 31.808 17.913 ( 5.526 3.336 -7.742) 10.079 18.181 ( -7.739 0.131 0.162) 7.742 21.647 ( 10.833 17.793 2.510) 20.981 21.857 ( 0.111 13.996 3.565) 14.443 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -8.692 1.424 -3.902) 9.633 2.257 ( 8.692 1.424 -3.902) 9.633 2.502 ( -8.155 5.639 1.641) 10.050 2.502 ( 8.155 5.639 1.641) 10.050 3.270 ( -7.145 7.273 -1.828) 10.358 3.270 ( 7.145 7.273 -1.828) 10.358 3.487 ( -9.210 -3.716 7.684) 12.557 3.487 ( 9.210 -3.716 7.684) 12.557 4.564 ( -2.250 4.900 -3.593) 6.479 4.564 ( 2.250 4.900 -3.593) 6.479 6.035 ( -3.276 1.024 -0.973) 3.567 6.035 ( 3.276 1.024 -0.973) 3.567 7.362 ( -23.629 -31.189 5.363) 39.495 7.362 ( 23.629 -31.189 5.363) 39.495 8.849 ( -12.905 -16.731 -3.372) 21.397 8.849 ( 12.905 -16.731 -3.372) 21.397 10.356 ( -26.755 -27.523 1.053) 38.399 10.356 ( 26.755 -27.523 1.053) 38.399 15.452 ( -24.898 -16.353 0.148) 29.789 15.452 ( 24.898 -16.353 0.148) 29.789 18.035 ( -6.563 2.004 -3.455) 7.683 18.035 ( 6.563 2.004 -3.455) 7.683 21.808 ( -5.085 16.187 2.661) 17.174 21.808 ( 5.085 16.187 2.661) 17.174 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 10.442 10.442 12.071) 19.073 2.203 ( 6.354 6.354 4.121) 9.885 2.485 ( -1.447 -1.447 -8.988) 9.218 2.798 ( 2.540 2.540 1.900) 4.064 3.089 ( 9.941 9.941 -4.698) 14.823 3.095 ( 5.720 5.720 -7.366) 10.941 3.387 ( 3.576 3.576 4.449) 6.736 3.534 ( -1.434 -1.434 10.972) 11.158 4.645 ( -2.456 -2.456 -2.938) 4.550 4.792 ( 5.130 5.130 -2.578) 7.699 5.688 ( 5.691 5.691 -3.590) 8.812 6.046 ( 7.013 7.013 -0.777) 9.949 6.316 ( -14.629 -14.629 6.265) 21.616 7.922 ( -29.936 -29.936 5.991) 42.757 8.193 ( 5.739 5.739 -0.658) 8.143 9.040 ( 5.289 5.289 0.882) 7.532 9.358 ( -16.848 -16.848 -5.131) 24.373 10.951 ( -26.301 -26.301 0.013) 37.196 14.587 ( 9.359 9.359 0.283) 13.238 15.998 ( -22.417 -22.417 0.231) 31.703 17.888 ( 3.745 3.745 -9.253) 10.662 18.264 ( -4.841 -4.841 0.758) 6.888 21.722 ( 15.171 15.171 2.349) 21.583 22.003 ( 7.532 7.532 3.732) 11.287 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 8.877 6.019 6.962) 12.786 2.340 ( 4.796 1.526 1.816) 5.350 2.451 ( 0.408 1.459 -2.695) 3.092 2.748 ( -6.272 1.964 5.107) 8.323 3.240 ( 8.857 2.270 -2.591) 9.504 3.296 ( 8.504 9.147 -1.603) 12.592 3.442 ( 1.302 3.157 2.465) 4.211 3.518 ( -1.323 -2.543 7.148) 7.701 4.601 ( -0.210 1.040 -3.892) 4.034 4.796 ( -4.664 8.323 -4.916) 10.733 5.843 ( 9.013 -2.689 -3.581) 10.064 6.085 ( -1.120 -1.077 0.097) 1.557 6.295 ( 10.263 -25.333 5.367) 27.855 7.264 ( -32.556 -35.082 6.519) 48.303 8.359 ( 9.607 -3.729 -0.589) 10.322 8.903 ( -16.759 -8.006 -2.656) 18.762 9.394 ( 18.419 -16.660 -0.176) 24.837 10.406 ( -27.219 -24.235 -0.287) 36.445 14.824 ( 13.816 -3.538 -0.104) 14.262 15.549 ( -21.348 -19.524 0.061) 28.930 17.966 ( 4.046 2.100 -6.257) 7.741 18.159 ( -5.292 -2.004 -1.677) 5.902 21.974 ( 9.419 13.868 2.014) 16.885 22.107 ( 2.572 10.177 2.640) 10.824 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -5.773 2.443 -0.327) 6.277 2.296 ( 5.773 2.443 -0.327) 6.277 2.586 ( -8.947 2.298 5.890) 10.955 2.586 ( 8.947 2.298 5.890) 10.955 3.390 ( -2.359 2.734 1.581) 3.942 3.390 ( 2.359 2.734 1.581) 3.942 3.454 ( -3.033 1.355 1.856) 3.805 3.454 ( 3.033 1.355 1.856) 3.805 4.666 ( -6.168 5.885 -5.047) 9.907 4.666 ( 6.168 5.885 -5.047) 9.907 6.014 ( -6.595 -3.393 -2.322) 7.772 6.014 ( 6.595 -3.393 -2.322) 7.772 6.662 ( -25.242 -35.105 6.514) 43.726 6.662 ( 25.242 -35.105 6.514) 43.726 8.589 ( -13.408 -9.345 -1.457) 16.408 8.589 ( 13.408 -9.345 -1.457) 16.408 9.860 ( -25.878 -20.043 -0.110) 32.732 9.860 ( 25.878 -20.043 -0.110) 32.732 15.147 ( -17.968 -13.419 -0.124) 22.426 15.147 ( 17.968 -13.418 -0.124) 22.426 18.056 ( -4.806 0.257 -3.909) 6.200 18.056 ( 4.806 0.257 -3.909) 6.200 22.102 ( -3.212 12.235 2.083) 12.820 22.102 ( 3.212 12.235 2.083) 12.820 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 5.478 5.478 9.946) 12.607 2.366 ( 0.727 0.727 0.043) 1.029 2.491 ( 3.191 3.191 3.072) 5.460 2.720 ( -4.372 -4.372 8.773) 10.733 3.285 ( 3.566 3.566 -1.740) 5.335 3.441 ( 2.840 2.840 0.878) 4.111 3.487 ( -0.331 -0.331 1.789) 1.849 3.496 ( 1.869 1.869 2.351) 3.538 4.659 ( 5.477 5.477 -5.012) 9.226 4.916 ( 1.337 1.337 -6.866) 7.122 5.751 ( -3.961 -3.961 -0.101) 5.603 5.949 ( -1.102 -1.102 3.397) 3.737 6.082 ( -5.939 -5.939 -2.809) 8.856 6.554 ( -32.022 -32.022 7.394) 45.885 8.356 ( 2.443 2.443 0.294) 3.467 8.661 ( -13.293 -13.293 -1.280) 18.842 9.318 ( 6.876 6.876 -0.248) 9.727 9.946 ( -20.858 -20.858 -0.888) 29.511 14.808 ( 2.209 2.209 -0.327) 3.141 15.183 ( -15.909 -15.909 -0.107) 22.499 18.007 ( 2.105 2.105 -5.251) 6.036 18.109 ( -2.730 -2.730 -3.148) 4.982 22.197 ( 7.946 7.946 1.719) 11.368 22.260 ( 4.696 4.696 1.982) 6.931 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -2.278 2.628 5.118) 6.188 2.351 ( 2.278 2.628 5.118) 6.188 2.599 ( -6.679 -0.601 7.233) 9.864 2.599 ( 6.679 -0.601 7.233) 9.864 3.384 ( -5.339 -1.527 0.493) 5.575 3.384 ( 5.339 -1.527 0.493) 5.575 3.511 ( -0.573 2.390 1.456) 2.857 3.511 ( 0.573 2.390 1.456) 2.857 4.818 ( -8.770 8.652 -6.386) 13.876 4.818 ( 8.770 8.652 -6.386) 13.876 5.867 ( -12.432 -13.608 -1.188) 18.470 5.867 ( 12.432 -13.608 -1.188) 18.470 6.081 ( -12.326 -16.484 4.650) 21.102 6.081 ( 12.326 -16.484 4.650) 21.102 8.450 ( -7.199 -4.540 0.100) 8.512 8.450 ( 7.199 -4.540 0.100) 8.512 9.566 ( -16.197 -8.978 -0.786) 18.536 9.566 ( 16.197 -8.978 -0.786) 18.536 14.924 ( -9.312 -8.057 -0.281) 12.316 14.924 ( 9.312 -8.056 -0.281) 12.316 18.054 ( -2.560 -0.213 -4.305) 5.013 18.054 ( 2.560 -0.213 -4.305) 5.013 22.293 ( -1.507 6.430 1.684) 6.816 22.293 ( 1.507 6.430 1.684) 6.816 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 0.000 0.000 8.877) 8.877 2.383 ( 0.000 0.000 8.877) 8.877 2.586 ( 0.000 0.000 5.878) 5.878 2.586 ( 0.000 0.000 5.878) 5.878 3.363 ( 0.000 0.000 0.477) 0.477 3.363 ( 0.000 0.000 0.477) 0.477 3.535 ( 0.000 0.000 1.441) 1.441 3.535 ( 0.000 0.000 1.441) 1.441 4.939 ( 0.000 0.000 -7.533) 7.533 4.939 ( 0.000 0.000 -7.533) 7.533 5.643 ( 0.000 0.000 3.727) 3.727 5.643 ( 0.000 0.000 3.727) 3.727 5.958 ( 0.000 0.000 -0.109) 0.109 5.958 ( 0.000 0.000 -0.109) 0.109 8.404 ( 0.000 0.000 0.680) 0.680 8.404 ( 0.000 0.000 0.680) 0.680 9.479 ( 0.000 0.000 -0.996) 0.996 9.479 ( 0.000 0.000 -0.996) 0.996 14.839 ( 0.000 0.000 -0.324) 0.324 14.839 ( 0.000 0.000 -0.324) 0.324 18.052 ( 0.000 0.000 -4.465) 4.465 18.052 ( 0.000 0.000 -4.465) 4.465 22.359 ( 0.000 0.000 1.542) 1.542 22.359 ( 0.000 0.000 1.542) 1.542 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.000 -0.000 18.071) 18.071 0.825 ( 0.000 -0.000 18.071) 18.071 1.593 ( -0.000 0.000 37.768) 37.768 1.692 ( 0.000 0.000 -13.803) 13.803 1.692 ( 0.000 0.000 -13.803) 13.803 2.657 ( 0.000 0.000 4.745) 4.745 2.657 ( -0.000 -0.000 4.745) 4.745 3.171 ( -0.000 0.000 -28.588) 28.588 3.666 ( 0.000 0.000 -2.176) 2.176 4.433 ( 0.000 0.000 -2.047) 2.047 4.433 ( 0.000 -0.000 -2.047) 2.047 5.447 ( -0.000 0.000 7.567) 7.567 6.513 ( 0.000 0.000 4.758) 4.758 6.513 ( 0.000 0.000 4.758) 4.758 6.942 ( -0.000 0.000 0.636) 0.636 6.942 ( -0.000 0.000 0.636) 0.636 10.010 ( 0.000 0.000 0.859) 0.859 12.239 ( 0.000 0.000 1.451) 1.451 12.239 ( 0.000 0.000 1.451) 1.451 14.413 ( -0.000 0.000 -1.061) 1.061 18.243 ( 0.000 0.000 0.738) 0.738 18.243 ( -0.000 0.000 0.738) 0.738 21.324 ( -0.000 0.000 -0.809) 0.809 22.174 ( -0.000 0.000 2.126) 2.126 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 10.096 0.000 21.165) 23.449 1.097 ( 21.120 0.000 15.023) 25.918 1.755 ( 6.831 0.000 -14.188) 15.746 1.756 ( 16.763 0.000 14.137) 21.929 1.915 ( 15.650 0.000 -4.616) 16.316 2.637 ( -1.480 0.000 6.297) 6.468 2.656 ( 0.018 0.000 4.587) 4.587 3.107 ( -3.143 0.000 -19.334) 19.588 3.469 ( -8.142 0.000 -4.180) 9.152 4.473 ( 3.415 0.000 -1.845) 3.882 4.755 ( 22.127 0.000 1.015) 22.150 5.304 ( -6.825 0.000 7.261) 9.965 6.636 ( 11.773 0.000 4.555) 12.624 7.011 ( 38.591 0.000 -3.385) 38.739 7.017 ( 7.299 0.000 0.644) 7.328 7.269 ( 30.924 0.000 -0.674) 30.932 9.956 ( -4.309 0.000 0.276) 4.318 12.469 ( 22.032 0.000 1.392) 22.076 13.194 ( 66.655 0.000 -12.846) 67.882 14.289 ( -4.122 0.000 -14.390) 14.969 18.177 ( -6.406 0.000 0.736) 6.449 18.375 ( 11.381 0.000 0.856) 11.413 21.110 ( -19.220 0.000 2.489) 19.381 22.011 ( -12.001 0.000 11.376) 16.536 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 11.543 0.000 17.123) 20.650 1.473 ( 13.498 0.000 8.675) 16.046 1.992 ( 3.028 0.000 -17.414) 17.675 2.001 ( 16.657 0.000 -10.206) 19.535 2.309 ( 21.005 0.000 12.061) 24.222 2.673 ( 2.516 0.000 3.915) 4.654 2.685 ( 8.867 0.000 11.824) 14.779 3.115 ( 2.597 0.000 -9.203) 9.562 3.480 ( 9.353 0.000 -11.175) 14.573 4.543 ( 2.741 0.000 -1.374) 3.066 5.192 ( 20.206 0.000 4.094) 20.617 5.264 ( 2.547 0.000 3.262) 4.138 6.963 ( 19.482 0.000 4.030) 19.895 7.233 ( 13.722 0.000 0.699) 13.740 7.859 ( 42.764 0.000 1.970) 42.810 8.092 ( 46.685 0.000 -7.830) 47.337 9.868 ( -3.439 0.000 -0.259) 3.448 13.090 ( 37.656 0.000 1.239) 37.676 13.500 ( -22.078 0.000 8.825) 23.776 15.085 ( 62.843 0.000 -47.189) 78.587 17.989 ( -11.917 0.000 0.728) 11.939 18.601 ( 7.984 0.000 1.494) 8.123 20.706 ( -16.100 0.000 9.718) 18.805 21.787 ( -9.745 0.000 13.937) 17.006 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 16.364 0.000 8.041) 18.233 1.676 ( 8.001 0.000 2.348) 8.339 2.035 ( 3.697 0.000 -13.847) 14.332 2.278 ( 6.947 0.000 -2.558) 7.402 2.503 ( 0.497 0.000 -0.659) 0.825 2.836 ( 15.251 0.000 1.294) 15.305 3.036 ( 16.674 0.000 3.699) 17.080 3.217 ( 11.640 0.000 5.391) 12.828 3.776 ( 17.098 0.000 -7.479) 18.662 4.559 ( -1.492 0.000 -0.886) 1.735 5.372 ( 7.671 0.000 0.698) 7.703 5.567 ( 16.111 0.000 3.964) 16.591 7.387 ( 21.332 0.000 3.360) 21.595 7.551 ( 16.790 0.000 0.852) 16.812 8.673 ( 35.808 0.000 3.419) 35.971 9.008 ( 38.243 0.000 -11.005) 39.795 9.897 ( 10.266 0.000 1.544) 10.381 12.965 ( -27.480 0.000 4.954) 27.923 13.935 ( 44.114 0.000 1.052) 44.127 16.175 ( 43.384 0.000 -32.926) 54.464 17.701 ( -16.272 0.000 0.713) 16.288 18.617 ( -6.748 0.000 3.400) 7.556 20.559 ( 1.689 0.000 9.312) 9.464 21.612 ( -7.609 0.000 10.824) 13.231 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 14.600 0.000 0.855) 14.625 1.828 ( 7.174 0.000 0.352) 7.183 2.190 ( 12.130 0.000 -10.269) 15.893 2.304 ( -2.403 0.000 0.332) 2.426 2.455 ( -4.126 0.000 -3.308) 5.288 3.149 ( -0.233 0.000 -9.386) 9.389 3.231 ( 21.204 0.000 -0.146) 21.205 3.623 ( 21.120 0.000 15.078) 25.951 4.088 ( 12.232 0.000 -0.217) 12.234 4.476 ( -6.719 0.000 -0.524) 6.740 5.558 ( 10.307 0.000 -1.225) 10.380 5.834 ( 9.908 0.000 2.889) 10.321 7.792 ( 17.731 0.000 2.710) 17.937 7.880 ( 14.732 0.000 1.099) 14.773 9.256 ( 20.402 0.000 -0.230) 20.403 9.489 ( 13.466 0.000 -9.400) 16.422 10.406 ( 34.944 0.000 2.994) 35.072 12.437 ( -23.915 0.000 3.769) 24.210 14.828 ( 42.779 0.000 0.884) 42.788 16.880 ( 27.370 0.000 -19.209) 33.438 17.332 ( -20.090 0.000 0.696) 20.102 18.373 ( -15.589 0.000 3.900) 16.070 20.710 ( 11.142 0.000 6.013) 12.661 21.470 ( -6.611 0.000 7.493) 9.993 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 6.894 0.000 0.012) 6.894 2.045 ( 9.653 0.000 -3.511) 10.272 2.223 ( -5.120 0.000 0.533) 5.148 2.351 ( -5.803 0.000 -4.737) 7.490 2.509 ( 17.455 0.000 -7.448) 18.978 3.071 ( -7.585 0.000 -8.324) 11.262 3.648 ( 19.413 0.000 -0.225) 19.414 3.988 ( 14.403 0.000 11.245) 18.273 4.241 ( 2.649 0.000 5.335) 5.956 4.289 ( -11.620 0.000 -0.310) 11.625 5.770 ( 9.904 0.000 -1.518) 10.020 5.960 ( 2.319 0.000 1.466) 2.744 8.081 ( 10.243 0.000 2.168) 10.470 8.119 ( 8.187 0.000 1.399) 8.306 9.535 ( 9.821 0.000 -4.941) 10.994 9.695 ( 5.562 0.000 -5.888) 8.099 11.085 ( 29.706 0.000 3.502) 29.911 11.998 ( -19.716 0.000 3.945) 20.107 15.643 ( 37.067 0.000 0.767) 37.075 16.881 ( -24.502 0.000 0.688) 24.511 17.339 ( 19.027 0.000 -9.399) 21.222 18.035 ( -17.022 0.000 1.611) 17.098 20.950 ( 11.636 0.000 4.132) 12.348 21.332 ( -7.267 0.000 5.057) 8.853 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -6.321 0.000 0.233) 6.325 2.105 ( 6.321 0.000 0.233) 6.325 2.216 ( -7.463 0.000 -4.664) 8.801 2.216 ( 7.463 0.000 -4.664) 8.801 2.843 ( -14.492 0.000 -7.566) 16.348 2.843 ( 14.492 0.000 -7.566) 16.348 4.008 ( -15.904 0.000 -0.222) 15.905 4.008 ( 15.904 0.000 -0.222) 15.905 4.201 ( -6.422 0.000 8.472) 10.630 4.201 ( 6.422 0.000 8.472) 10.630 5.929 ( -5.106 0.000 -0.195) 5.110 5.929 ( 5.106 0.000 -0.195) 5.110 8.195 ( -0.879 0.000 1.744) 1.953 8.195 ( 0.879 0.000 1.744) 1.953 9.693 ( -5.019 0.000 -5.780) 7.655 9.693 ( 5.019 0.000 -5.780) 7.655 11.596 ( -21.274 0.000 4.074) 21.660 11.596 ( 21.274 0.000 4.074) 21.660 16.327 ( -30.299 0.000 0.705) 30.307 16.327 ( 30.299 0.000 0.705) 30.307 17.694 ( -16.694 0.000 -2.777) 16.924 17.694 ( 16.694 0.000 -2.777) 16.924 21.165 ( -9.358 0.000 3.875) 10.129 21.165 ( 9.358 0.000 3.875) 10.129 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 6.702 6.702 19.045) 21.273 1.220 ( 8.364 8.364 19.754) 23.024 1.827 ( 6.232 6.232 -15.442) 17.780 1.976 ( 7.365 7.365 -16.792) 19.760 2.038 ( 18.070 18.070 18.354) 31.463 2.580 ( 1.649 1.649 7.740) 8.084 2.770 ( 5.228 5.228 4.642) 8.730 3.061 ( -2.823 -2.823 -13.261) 13.849 3.426 ( -0.841 -0.841 -8.169) 8.256 4.589 ( 7.128 7.128 -1.697) 10.223 4.820 ( 8.494 8.494 2.558) 12.281 5.263 ( -2.057 -2.057 5.540) 6.257 6.670 ( 6.977 6.977 4.729) 10.942 7.086 ( 6.769 6.769 0.062) 9.574 7.380 ( 29.075 29.075 -0.600) 41.123 7.601 ( 30.452 30.452 -4.603) 43.311 9.867 ( -7.178 -7.178 0.026) 10.151 12.549 ( 14.399 14.399 2.171) 20.479 13.641 ( 9.377 9.377 6.312) 14.687 14.468 ( 35.249 35.249 -42.770) 65.683 18.078 ( -7.954 -7.954 0.617) 11.266 18.517 ( 10.834 10.834 1.095) 15.361 20.939 ( -14.726 -14.726 5.872) 21.637 21.924 ( -6.992 -6.992 13.704) 16.899 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 12.978 2.303 17.647) 22.026 1.471 ( 15.662 1.903 12.639) 20.216 1.984 ( 9.247 5.330 -15.602) 18.903 2.050 ( 2.321 0.772 -9.315) 9.630 2.352 ( 9.224 0.666 4.546) 10.305 2.772 ( 7.746 9.709 -0.778) 12.445 2.848 ( 10.750 13.022 10.297) 19.778 3.079 ( 5.121 -2.237 -3.037) 6.361 3.534 ( 11.898 6.219 -10.428) 17.000 4.659 ( 0.630 10.895 -0.899) 10.950 5.115 ( 18.034 -6.686 3.472) 19.544 5.276 ( 3.648 1.439 2.494) 4.648 6.924 ( 16.846 -1.385 4.380) 17.461 7.286 ( 12.674 5.278 -0.148) 13.730 8.057 ( 35.459 17.350 4.617) 39.745 8.352 ( 40.322 22.442 -9.583) 47.131 9.724 ( -5.571 -12.594 -0.381) 13.776 13.058 ( 33.494 2.196 2.114) 33.632 13.373 ( -23.848 -13.215 7.122) 28.180 15.517 ( 52.890 35.672 -43.781) 77.373 17.870 ( -12.610 -10.225 0.564) 16.244 18.709 ( 5.525 7.973 1.920) 9.888 20.652 ( -9.946 -3.930 9.991) 14.635 21.778 ( -6.895 -0.726 13.265) 14.968 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 14.371 1.808 10.370) 17.814 1.760 ( 11.931 6.808 4.574) 14.478 2.069 ( 3.983 3.113 -11.235) 12.320 2.248 ( 9.985 -0.663 -5.955) 11.645 2.453 ( 2.063 -3.912 -0.796) 4.494 2.822 ( 6.649 1.106 1.590) 6.926 3.120 ( 6.633 2.524 -7.415) 10.264 3.331 ( 20.109 10.910 10.728) 25.268 3.851 ( 17.028 8.195 -3.932) 19.302 4.632 ( -3.348 6.678 -0.490) 7.486 5.388 ( 8.391 1.487 0.711) 8.551 5.494 ( 16.957 -6.217 2.630) 18.251 7.305 ( 19.586 -7.211 3.773) 21.210 7.581 ( 15.711 3.163 0.084) 16.027 8.729 ( 28.934 4.799 4.649) 29.695 9.109 ( 28.667 8.261 -11.375) 31.929 9.737 ( 11.844 -14.340 1.428) 18.654 12.835 ( -26.989 -12.419 4.228) 30.008 13.843 ( 41.603 -5.557 1.408) 41.996 16.431 ( 36.765 21.324 -30.020) 52.035 17.569 ( -16.920 -11.689 0.544) 20.573 18.679 ( -8.358 4.106 3.691) 10.017 20.611 ( 5.523 5.546 8.338) 11.436 21.650 ( -5.711 3.601 10.265) 12.286 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 12.006 -0.149 3.918) 12.630 1.962 ( 8.057 8.438 -0.572) 11.681 2.230 ( 11.444 3.905 -6.333) 13.649 2.331 ( 0.736 3.266 -4.604) 5.692 2.434 ( -3.533 -2.162 -4.697) 6.263 3.113 ( 15.541 -4.117 3.255) 16.404 3.203 ( 5.374 0.889 -5.757) 7.925 3.729 ( 17.698 6.120 6.684) 19.884 4.144 ( 10.431 6.460 3.305) 12.706 4.525 ( -6.998 4.353 -0.854) 8.285 5.584 ( 10.665 2.704 -1.216) 11.070 5.792 ( 11.652 -3.975 2.126) 12.493 7.685 ( 17.236 -10.590 3.227) 20.485 7.890 ( 13.767 1.152 0.673) 13.831 9.183 ( 15.337 -7.036 0.640) 16.886 9.424 ( 8.898 -6.572 -8.419) 13.902 10.274 ( 33.640 -12.135 1.774) 35.805 12.310 ( -24.246 -12.206 3.266) 27.341 14.694 ( 41.117 -10.533 0.975) 42.456 17.035 ( 23.122 12.534 -17.125) 31.385 17.187 ( -19.993 -12.474 -0.029) 23.565 18.422 ( -15.378 3.365 3.733) 16.179 20.811 ( 12.356 9.683 5.377) 16.593 21.541 ( -5.293 6.658 7.171) 11.125 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 8.981 0.418 0.469) 9.003 2.103 ( 6.257 5.085 -3.661) 8.855 2.254 ( -4.444 3.018 -0.676) 5.414 2.341 ( -5.134 -0.746 -5.155) 7.313 2.571 ( 17.022 5.993 -6.596) 19.214 3.109 ( -6.847 3.797 -6.066) 9.905 3.568 ( 20.063 -6.048 4.234) 21.378 4.017 ( 8.963 -0.803 5.375) 10.482 4.237 ( -1.398 3.883 6.779) 7.936 4.380 ( -5.547 5.805 -1.441) 8.157 5.799 ( 9.700 2.860 -1.303) 10.197 5.951 ( 3.815 -0.871 1.124) 4.071 7.984 ( 11.770 -9.959 2.817) 15.673 8.105 ( 6.652 -1.326 1.508) 6.948 9.404 ( 8.216 -12.329 -4.070) 15.365 9.559 ( 3.114 -13.052 -5.821) 14.626 10.917 ( 28.457 -16.092 2.822) 32.814 11.854 ( -21.026 -13.875 3.477) 25.430 15.484 ( 36.199 -13.524 0.719) 38.650 16.718 ( -25.067 -14.362 0.619) 28.896 17.449 ( 17.289 8.940 -8.924) 21.412 18.097 ( -16.127 4.636 1.347) 16.834 21.062 ( 11.698 10.576 3.826) 16.228 21.425 ( -6.389 8.747 4.862) 11.873 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -6.700 1.853 -1.251) 7.063 2.129 ( 6.700 1.853 -1.251) 7.063 2.231 ( -5.482 2.048 -3.921) 7.045 2.231 ( 5.482 2.048 -3.921) 7.045 2.894 ( -13.894 4.991 -6.164) 15.998 2.894 ( 13.894 4.991 -6.164) 15.998 3.929 ( -14.552 -5.928 5.153) 16.537 3.929 ( 14.552 -5.928 5.153) 16.537 4.284 ( -5.407 6.056 2.620) 8.531 4.284 ( 5.407 6.056 2.620) 8.531 5.946 ( -4.154 1.598 -0.150) 4.454 5.946 ( 4.154 1.598 -0.150) 4.454 8.141 ( -3.202 -5.604 2.306) 6.854 8.141 ( 3.202 -5.604 2.306) 6.854 9.538 ( -4.562 -14.654 -5.541) 16.317 9.538 ( 4.562 -14.654 -5.541) 16.317 11.425 ( -22.154 -16.349 3.596) 27.767 11.425 ( 22.154 -16.349 3.596) 27.767 16.158 ( -30.253 -14.713 0.615) 33.647 16.158 ( 30.253 -14.713 0.615) 33.647 17.776 ( -15.572 6.503 -2.818) 17.109 17.776 ( 15.572 6.503 -2.818) 17.109 21.272 ( -8.874 10.070 3.698) 13.922 21.272 ( 8.874 10.070 3.698) 13.922 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 10.628 10.628 20.160) 25.146 1.609 ( 11.625 11.625 11.166) 19.873 2.071 ( 2.002 2.002 -5.681) 6.348 2.151 ( 9.181 9.181 -17.182) 21.536 2.357 ( 0.832 0.832 0.493) 1.276 2.875 ( -1.565 -1.565 -13.109) 13.294 3.034 ( 7.038 7.038 4.100) 10.765 3.226 ( 14.876 14.876 8.681) 22.759 3.765 ( 16.233 16.233 -3.921) 23.289 4.949 ( 9.795 9.795 -1.408) 13.924 4.964 ( -0.683 -0.683 3.758) 3.880 5.338 ( 4.950 4.950 0.759) 7.041 6.967 ( 5.730 5.730 4.575) 9.306 7.445 ( 10.178 10.178 -1.034) 14.431 8.467 ( 20.782 20.782 7.196) 30.258 8.873 ( 26.625 26.625 -10.915) 39.204 9.445 ( -12.504 -12.504 -0.480) 17.690 12.991 ( -22.937 -22.937 4.519) 32.751 13.290 ( 20.330 20.330 2.645) 28.873 16.273 ( 35.160 35.160 -34.709) 60.640 17.613 ( -14.784 -14.784 0.430) 20.912 18.814 ( 0.461 0.461 3.046) 3.115 20.628 ( 3.301 3.301 8.904) 10.054 21.762 ( -0.813 -0.813 11.338) 11.396 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 12.560 8.334 16.064) 22.028 1.904 ( 15.009 6.868 8.510) 18.571 2.150 ( 6.536 5.409 -5.230) 9.967 2.329 ( 7.760 7.486 -13.638) 17.386 2.386 ( 1.716 -1.481 -5.162) 5.638 2.842 ( 1.558 0.010 -5.081) 5.314 3.183 ( 6.431 4.683 1.030) 8.022 3.519 ( 13.927 6.871 2.160) 15.679 4.116 ( 15.988 16.303 2.727) 22.997 4.794 ( -8.248 7.709 0.870) 11.323 5.323 ( 18.369 -6.221 0.814) 19.411 5.481 ( 9.113 5.388 -1.001) 10.634 7.134 ( 9.998 -9.041 4.331) 14.158 7.684 ( 12.829 6.953 -1.044) 14.630 8.822 ( 12.716 3.210 6.674) 14.716 9.210 ( -0.612 -4.556 -6.021) 7.576 9.467 ( 22.539 -4.602 -4.195) 23.383 12.486 ( -25.865 -21.083 2.707) 33.479 13.833 ( 31.464 5.702 2.019) 32.040 16.888 ( 25.217 21.442 -23.686) 40.702 17.273 ( -18.622 -16.859 0.352) 25.123 18.709 ( -9.965 -2.065 3.872) 10.888 20.800 ( 12.546 12.979 6.216) 19.092 21.745 ( -0.953 5.275 8.721) 10.237 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 10.518 6.204 8.803) 15.054 2.115 ( 6.335 5.748 1.860) 8.753 2.363 ( 9.751 7.770 -4.181) 13.150 2.374 ( -1.254 -1.286 -5.604) 5.885 2.457 ( 5.994 8.895 -10.429) 14.960 3.033 ( 16.803 -3.231 3.589) 17.483 3.270 ( 1.837 4.969 -1.336) 5.463 3.783 ( 11.417 -0.296 1.982) 11.591 4.347 ( 5.944 11.798 4.916) 14.095 4.625 ( -8.077 4.771 -1.182) 9.456 5.658 ( 13.620 0.520 0.247) 13.632 5.704 ( 12.555 0.203 -1.162) 12.610 7.362 ( 12.661 -20.922 4.172) 24.808 7.935 ( 10.722 3.408 -0.042) 11.250 8.981 ( 4.511 -12.772 3.377) 13.959 9.224 ( 1.640 -12.297 -5.451) 13.550 9.965 ( 24.742 -17.137 -1.964) 30.161 11.965 ( -25.233 -21.046 2.080) 32.924 14.511 ( 34.192 -5.925 1.183) 34.722 16.854 ( -22.333 -18.413 0.455) 28.948 17.318 ( 17.542 12.783 -14.566) 26.140 18.456 ( -13.919 -0.652 2.934) 14.240 21.084 ( 14.290 16.431 4.157) 22.169 21.717 ( -1.918 10.023 6.165) 11.922 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 8.561 4.074 3.105) 9.976 2.221 ( 4.384 5.929 -3.257) 8.061 2.301 ( -4.801 0.080 -3.254) 5.801 2.386 ( -2.449 7.208 -5.725) 9.526 2.742 ( 16.213 10.489 -4.611) 19.853 3.220 ( -4.854 6.767 -1.793) 8.519 3.445 ( 19.420 -5.740 6.259) 21.196 3.935 ( 1.587 -5.967 5.969) 8.588 4.370 ( -1.362 7.087 1.791) 7.435 4.492 ( -4.901 4.944 -2.519) 7.403 5.883 ( 8.602 4.862 -0.624) 9.900 5.923 ( 7.490 -1.599 -0.133) 7.659 7.650 ( 15.292 -23.390 4.234) 28.264 8.064 ( 0.583 -2.990 2.234) 3.778 9.060 ( 3.967 -21.886 -0.869) 22.260 9.224 ( -1.941 -16.684 -6.570) 18.036 10.467 ( 24.749 -27.027 1.175) 36.666 11.463 ( -24.330 -23.637 2.296) 33.998 15.190 ( 32.240 -13.812 0.642) 35.080 16.365 ( -25.689 -19.240 0.411) 32.098 17.630 ( 13.756 7.902 -7.839) 17.695 18.170 ( -13.869 1.987 0.503) 14.020 21.349 ( 11.466 16.761 3.191) 20.557 21.658 ( -4.113 13.359 4.237) 14.606 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -6.946 2.292 -1.330) 7.434 2.168 ( 6.946 2.292 -1.330) 7.434 2.318 ( -3.962 6.365 -3.973) 8.485 2.318 ( 3.962 6.365 -3.973) 8.485 3.040 ( -12.369 8.964 -3.444) 15.659 3.040 ( 12.369 8.964 -3.444) 15.659 3.798 ( -13.816 -6.880 8.223) 17.488 3.798 ( 13.816 -6.880 8.223) 17.488 4.400 ( -4.046 4.921 -1.910) 6.651 4.400 ( 4.046 4.921 -1.910) 6.651 5.987 ( -1.184 2.167 -0.275) 2.485 5.987 ( 1.184 2.167 -0.275) 2.485 7.941 ( -11.759 -15.208 4.001) 19.636 7.941 ( 11.759 -15.208 4.001) 19.636 9.152 ( -4.681 -21.278 -5.039) 22.362 9.152 ( 4.681 -21.278 -5.039) 22.362 10.968 ( -24.527 -27.369 2.394) 36.829 10.968 ( 24.527 -27.369 2.394) 36.829 15.811 ( -28.932 -18.050 0.425) 34.103 15.811 ( 28.932 -18.050 0.425) 34.103 17.898 ( -13.059 4.733 -3.032) 14.217 17.898 ( 13.059 4.733 -3.032) 14.217 21.542 ( -7.510 15.583 3.223) 17.596 21.542 ( 7.510 15.583 3.223) 17.596 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 11.822 11.822 19.261) 25.505 2.045 ( 7.512 7.512 7.265) 12.870 2.298 ( 5.828 5.828 -6.228) 10.330 2.370 ( 5.300 5.300 -4.587) 8.787 2.538 ( 9.610 9.610 -15.883) 20.904 2.840 ( 1.027 1.027 -4.815) 5.029 3.294 ( 5.440 5.440 3.467) 8.439 3.641 ( 5.773 5.773 1.535) 8.307 4.423 ( 12.121 12.121 3.583) 17.513 4.837 ( -4.774 -4.774 1.516) 6.920 5.332 ( 8.603 8.603 -1.975) 12.326 5.639 ( 9.795 9.795 -1.323) 13.916 6.955 ( -7.819 -7.819 4.590) 11.972 7.855 ( 9.404 9.404 -1.433) 13.377 8.814 ( -5.255 -5.255 7.464) 10.532 9.034 ( -5.168 -5.168 0.615) 7.334 9.514 ( 3.708 3.708 -9.754) 11.074 12.011 ( -25.062 -25.062 1.419) 35.471 14.070 ( 16.796 16.796 1.675) 23.812 16.894 ( -20.357 -20.357 0.360) 28.791 17.266 ( 15.756 15.756 -16.811) 27.913 18.596 ( -8.398 -8.398 3.148) 12.286 21.111 ( 16.696 16.696 4.331) 24.006 21.848 ( 4.590 4.590 6.683) 9.317 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 7.766 11.422 13.460) 19.286 2.207 ( 7.800 3.842 4.289) 9.695 2.326 ( -0.048 -0.908 -6.997) 7.055 2.596 ( 7.129 12.314 -3.677) 14.697 2.681 ( 9.162 12.709 -9.789) 18.474 2.979 ( 13.776 -2.191 -0.711) 13.967 3.379 ( 2.446 5.201 2.283) 6.184 3.755 ( 4.919 -1.827 4.097) 6.658 4.558 ( 0.252 7.668 1.748) 7.869 4.691 ( -6.903 1.565 -1.640) 7.265 5.587 ( 14.309 -2.058 -1.691) 14.555 5.851 ( 10.051 9.315 -1.036) 13.743 6.874 ( 1.620 -25.269 4.931) 25.796 8.031 ( 5.921 5.972 -0.301) 8.415 8.629 ( -10.458 -22.901 5.845) 25.845 9.027 ( 1.278 -4.430 -1.620) 4.886 9.601 ( 6.963 -18.538 -5.585) 20.575 11.486 ( -26.493 -25.444 0.833) 36.742 14.476 ( 22.407 2.401 0.882) 22.553 16.450 ( -23.207 -21.167 0.324) 31.412 17.540 ( 11.681 9.152 -11.034) 18.491 18.395 ( -10.837 -5.015 1.529) 12.038 21.440 ( 15.037 17.778 3.142) 23.496 21.920 ( 2.263 9.366 4.748) 10.742 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 5.645 7.986 6.857) 11.945 2.304 ( -2.206 1.569 -2.903) 3.969 2.351 ( 6.440 6.121 -0.269) 8.889 2.575 ( -4.057 10.443 -6.517) 12.961 2.979 ( 15.071 12.447 -2.962) 19.769 3.316 ( 14.756 -2.922 4.690) 15.757 3.384 ( 0.213 4.761 0.703) 4.818 3.802 ( -1.669 -6.853 7.248) 10.113 4.482 ( -3.862 3.432 -2.722) 5.840 4.582 ( -5.394 4.377 -3.017) 7.573 5.857 ( 11.288 -3.640 -1.303) 11.932 6.006 ( 4.492 5.385 -0.705) 7.048 7.059 ( 16.277 -32.988 5.332) 37.170 7.932 ( -17.112 -13.451 4.981) 22.328 8.566 ( 6.272 -21.707 -0.895) 22.613 8.972 ( -7.270 -8.350 -4.810) 12.071 9.881 ( 20.550 -28.905 -0.201) 35.466 10.937 ( -27.489 -27.073 0.891) 38.592 14.954 ( 24.314 -9.117 0.318) 25.969 15.960 ( -24.718 -20.356 0.220) 32.022 17.757 ( 10.049 4.779 -6.709) 12.993 18.173 ( -10.830 -1.561 -0.703) 10.965 21.703 ( 10.567 17.169 2.573) 20.324 21.933 ( -1.167 12.959 3.332) 13.431 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( -4.233 4.593 1.987) 6.554 2.237 ( 4.233 4.593 1.987) 6.554 2.474 ( -5.675 8.519 -4.147) 11.044 2.474 ( 5.675 8.519 -4.147) 11.044 3.239 ( -9.894 10.073 -1.150) 14.166 3.239 ( 9.894 10.073 -1.150) 14.166 3.653 ( -12.591 -7.224 7.676) 16.421 3.653 ( 12.591 -7.224 7.676) 16.421 4.480 ( -3.486 3.157 -4.155) 6.275 4.480 ( 3.486 3.157 -4.155) 6.275 6.015 ( -3.802 0.006 -0.895) 3.906 6.015 ( 3.802 0.006 -0.895) 3.906 7.484 ( -23.747 -29.763 5.790) 38.513 7.484 ( 23.747 -29.763 5.790) 38.513 8.769 ( -11.445 -14.810 -3.898) 19.119 8.769 ( 11.445 -14.810 -3.898) 19.119 10.379 ( -27.004 -28.963 1.018) 39.611 10.379 ( 27.004 -28.963 1.018) 39.611 15.455 ( -24.882 -16.677 0.146) 29.954 15.455 ( 24.882 -16.677 0.146) 29.954 17.960 ( -10.126 1.538 -3.407) 10.794 17.960 ( 10.126 1.538 -3.407) 10.794 21.866 ( -5.557 15.515 2.612) 16.686 21.866 ( 5.557 15.515 2.612) 16.686 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 8.773 8.773 15.289) 19.690 2.277 ( 4.109 4.109 2.197) 6.212 2.348 ( 3.022 3.022 -4.052) 5.889 2.829 ( 5.970 5.970 2.345) 8.762 2.917 ( 8.869 8.869 -10.105) 16.106 3.003 ( 10.366 10.366 -4.277) 15.271 3.466 ( 3.065 3.065 3.082) 5.318 3.721 ( -1.635 -1.635 6.547) 6.943 4.591 ( -3.692 -3.692 -1.612) 5.465 4.729 ( 1.491 1.491 -3.346) 3.955 5.621 ( 5.434 5.434 -2.589) 8.109 6.028 ( 6.904 6.904 -0.796) 9.796 6.443 ( -14.014 -14.014 5.455) 20.556 8.066 ( -29.497 -29.497 7.250) 42.340 8.177 ( 6.266 6.266 -0.810) 8.899 9.059 ( 4.936 4.936 0.901) 7.038 9.233 ( -14.868 -14.868 -6.427) 21.986 10.951 ( -26.929 -26.929 -0.009) 38.083 14.593 ( 8.759 8.759 0.283) 12.391 16.003 ( -22.550 -22.550 0.231) 31.891 17.700 ( 6.940 6.940 -8.106) 12.729 18.268 ( -7.115 -7.115 -0.176) 10.064 21.775 ( 14.596 14.596 2.458) 20.787 22.081 ( 6.179 6.179 3.409) 9.380 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 2.386 7.748 6.235) 10.227 2.360 ( 1.115 4.825 4.345) 6.588 2.474 ( 8.444 5.340 1.328) 10.079 2.780 ( -5.778 8.705 -1.809) 10.604 3.196 ( 14.876 2.444 -0.716) 15.092 3.266 ( 12.662 5.931 -1.664) 14.081 3.494 ( -0.496 4.425 2.341) 5.030 3.668 ( -4.417 -6.170 6.696) 10.120 4.513 ( -2.088 0.420 -4.147) 4.662 4.684 ( -5.899 5.357 -5.391) 9.621 5.784 ( 9.698 -3.017 -2.086) 10.369 6.075 ( -2.031 0.644 -0.717) 2.248 6.412 ( 10.574 -27.933 5.232) 30.322 7.412 ( -32.614 -34.332 6.988) 47.866 8.344 ( 9.099 -2.299 -0.761) 9.416 8.836 ( -15.854 -7.266 -3.514) 17.790 9.392 ( 19.324 -15.888 -0.052) 25.017 10.400 ( -27.217 -25.254 -0.271) 37.130 14.822 ( 13.605 -3.925 -0.105) 14.161 15.550 ( -21.570 -19.693 0.062) 29.207 17.834 ( 6.492 3.107 -5.823) 9.258 18.118 ( -7.482 -3.547 -2.006) 8.520 22.019 ( 9.218 13.420 2.075) 16.413 22.163 ( 1.760 9.332 2.472) 9.813 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -1.584 6.489 5.365) 8.567 2.351 ( 1.584 6.489 5.365) 8.567 2.640 ( -7.712 7.032 -0.972) 10.482 2.640 ( 7.712 7.032 -0.972) 10.482 3.421 ( -5.974 6.627 1.244) 9.009 3.421 ( 5.974 6.627 1.244) 9.009 3.515 ( -10.134 -5.416 3.808) 12.105 3.515 ( 10.134 -5.416 3.808) 12.105 4.549 ( -5.494 4.251 -5.688) 8.978 4.549 ( 5.494 4.251 -5.688) 8.978 5.973 ( -7.853 -4.121 -1.516) 8.997 5.973 ( 7.853 -4.121 -1.516) 8.997 6.799 ( -26.155 -35.059 6.151) 44.171 6.799 ( 26.155 -35.059 6.151) 44.171 8.553 ( -11.895 -7.200 -1.806) 14.021 8.553 ( 11.895 -7.200 -1.806) 14.021 9.858 ( -25.583 -21.035 -0.085) 33.121 9.858 ( 25.583 -21.035 -0.085) 33.121 15.144 ( -18.102 -13.659 -0.124) 22.677 15.144 ( 18.102 -13.659 -0.124) 22.677 17.970 ( -6.988 -0.243 -3.872) 7.993 17.970 ( 6.988 -0.243 -3.872) 7.993 22.147 ( -3.466 11.693 2.044) 12.366 22.147 ( 3.466 11.693 2.044) 12.366 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 4.175 4.175 4.821) 7.622 2.494 ( 4.110 4.110 10.481) 11.985 2.567 ( 5.915 5.915 2.381) 8.697 2.857 ( -2.512 -2.512 4.741) 5.925 3.226 ( 5.719 5.719 -3.845) 8.955 3.450 ( 7.266 7.266 -0.064) 10.276 3.546 ( -6.017 -6.017 3.643) 9.256 3.554 ( 1.414 1.414 2.822) 3.459 4.543 ( 3.632 3.632 -5.550) 7.562 4.757 ( 0.159 0.159 -7.659) 7.662 5.754 ( 0.787 0.787 0.279) 1.147 6.023 ( -5.499 -5.499 3.382) 8.481 6.039 ( -6.449 -6.449 -1.396) 9.227 6.704 ( -32.723 -32.723 6.500) 46.731 8.361 ( 2.870 2.870 0.175) 4.063 8.630 ( -11.130 -11.130 -1.639) 15.826 9.313 ( 6.177 6.177 -0.250) 8.739 9.927 ( -21.115 -21.115 -0.863) 29.873 14.801 ( 2.127 2.127 -0.326) 3.025 15.181 ( -16.106 -16.106 -0.107) 22.778 17.894 ( 2.977 2.977 -5.093) 6.608 18.039 ( -4.043 -4.043 -3.242) 6.572 22.235 ( 7.726 7.726 1.743) 11.064 22.302 ( 4.216 4.216 1.885) 6.253 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( -2.728 6.585 7.724) 10.510 2.489 ( 2.728 6.585 7.724) 10.510 2.730 ( -8.300 1.432 4.379) 9.493 2.730 ( 8.300 1.432 4.379) 9.493 3.388 ( -8.489 -3.978 0.144) 9.376 3.388 ( 8.489 -3.978 0.144) 9.376 3.551 ( -1.988 3.326 2.019) 4.369 3.551 ( 1.988 3.326 2.019) 4.369 4.667 ( -7.376 7.016 -7.392) 12.580 4.667 ( 7.376 7.016 -7.392) 12.580 5.859 ( -8.535 -6.981 0.138) 11.028 5.859 ( 8.535 -6.981 0.138) 11.028 6.172 ( -17.632 -23.530 3.905) 29.661 6.172 ( 17.632 -23.530 3.905) 29.661 8.451 ( -6.283 -3.235 -0.046) 7.067 8.451 ( 6.283 -3.235 -0.046) 7.067 9.549 ( -15.802 -9.476 -0.792) 18.442 9.549 ( 15.802 -9.476 -0.792) 18.442 14.917 ( -9.463 -8.158 -0.281) 12.497 14.917 ( 9.463 -8.158 -0.281) 12.497 17.960 ( -3.597 -0.547 -4.281) 5.618 17.960 ( 3.597 -0.547 -4.281) 5.618 22.330 ( -1.602 6.131 1.652) 6.549 22.330 ( 1.602 6.131 1.652) 6.549 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 0.000 0.000 8.838) 8.838 2.576 ( 0.000 0.000 8.838) 8.838 2.725 ( 0.000 0.000 6.805) 6.805 2.725 ( 0.000 0.000 6.805) 6.805 3.346 ( 0.000 0.000 -1.972) 1.972 3.346 ( 0.000 0.000 -1.972) 1.972 3.583 ( 0.000 0.000 2.728) 2.728 3.583 ( 0.000 0.000 2.728) 2.728 4.764 ( 0.000 0.000 -8.546) 8.546 4.764 ( 0.000 0.000 -8.546) 8.546 5.739 ( 0.000 0.000 5.247) 5.247 5.739 ( 0.000 0.000 5.247) 5.247 5.946 ( 0.000 0.000 -1.158) 1.158 5.946 ( 0.000 0.000 -1.158) 1.158 8.418 ( 0.000 0.000 0.616) 0.616 8.418 ( 0.000 0.000 0.616) 0.616 9.457 ( 0.000 0.000 -1.041) 1.041 9.457 ( 0.000 0.000 -1.041) 1.041 14.832 ( 0.000 0.000 -0.324) 0.324 14.832 ( 0.000 0.000 -0.324) 0.324 17.954 ( 0.000 0.000 -4.446) 4.446 17.954 ( 0.000 0.000 -4.446) 4.446 22.392 ( 0.000 0.000 1.512) 1.512 22.392 ( 0.000 0.000 1.512) 1.512 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 0.000 0.000) 0.000 1.058 ( -0.000 0.000 0.000) 0.000 1.501 ( -0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 -0.000) 0.000 2.701 ( -0.000 -0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.706 ( -0.000 0.000 0.000) 0.000 3.655 ( -0.000 0.000 0.000) 0.000 4.411 ( -0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 6.565 ( -0.000 0.000 0.000) 0.000 6.565 ( -0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 6.948 ( -0.000 0.000 0.000) 0.000 10.019 ( 0.000 0.000 0.000) 0.000 12.255 ( 0.000 0.000 0.000) 0.000 12.255 ( -0.000 0.000 0.000) 0.000 14.401 ( 0.000 0.000 0.000) 0.000 18.251 ( 0.000 0.000 0.000) 0.000 18.251 ( -0.000 0.000 0.000) 0.000 21.315 ( -0.000 0.000 0.000) 0.000 22.197 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 18.401 0.000 0.000) 18.401 1.337 ( 23.589 0.000 -0.000) 23.589 1.526 ( 2.442 0.000 0.000) 2.442 1.545 ( 2.262 0.000 0.000) 2.262 2.228 ( 9.064 0.000 -0.000) 9.064 2.677 ( 3.193 0.000 0.000) 3.193 2.703 ( -0.171 0.000 0.000) 0.171 2.811 ( 7.102 0.000 0.000) 7.102 3.421 ( -13.669 0.000 0.000) 13.669 4.453 ( 3.615 0.000 0.000) 3.615 4.764 ( 24.634 0.000 0.000) 24.634 5.382 ( -8.439 0.000 0.000) 8.439 6.686 ( 11.577 0.000 0.000) 11.577 6.983 ( 36.630 0.000 0.000) 36.630 7.023 ( 7.304 0.000 0.000) 7.304 7.265 ( 29.117 0.000 0.000) 29.117 9.959 ( -4.835 0.000 0.000) 4.835 12.484 ( 21.971 0.000 0.000) 21.971 13.075 ( 69.247 0.000 0.000) 69.247 14.169 ( -21.179 0.000 0.000) 21.179 18.185 ( -6.409 0.000 0.000) 6.409 18.385 ( 11.494 0.000 0.000) 11.494 21.131 ( -16.026 0.000 0.000) 16.026 22.115 ( -7.446 0.000 0.000) 7.446 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 3.251 0.000 0.000) 3.251 1.593 ( 8.265 0.000 -0.000) 8.265 1.597 ( 4.450 0.000 -0.000) 4.450 1.863 ( 25.334 0.000 0.000) 25.334 2.443 ( 8.489 0.000 0.000) 8.489 2.713 ( 1.864 0.000 0.000) 1.864 2.838 ( 9.222 0.000 0.000) 9.222 3.066 ( 20.426 0.000 -0.000) 20.426 3.279 ( 1.489 0.000 0.000) 1.489 4.528 ( 3.015 0.000 0.000) 3.015 5.235 ( 21.003 0.000 0.000) 21.003 5.302 ( 0.652 0.000 0.000) 0.652 7.008 ( 19.159 0.000 0.000) 19.159 7.240 ( 13.766 0.000 0.000) 13.766 7.895 ( 49.692 0.000 -0.000) 49.692 7.996 ( 39.395 0.000 0.000) 39.395 9.864 ( -3.327 0.000 0.000) 3.327 13.103 ( 37.558 0.000 0.000) 37.558 13.631 ( -29.773 0.000 0.000) 29.773 14.583 ( 71.455 0.000 0.000) 71.455 17.997 ( -11.923 0.000 0.000) 11.923 18.615 ( 8.514 0.000 0.000) 8.514 20.793 ( -14.026 0.000 0.000) 14.026 21.928 ( -10.134 0.000 0.000) 10.134 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 5.871 0.000 0.000) 5.871 1.720 ( 5.754 0.000 0.000) 5.754 1.732 ( 11.723 0.000 -0.000) 11.723 2.249 ( 10.180 0.000 0.000) 10.180 2.498 ( -2.063 0.000 0.000) 2.063 2.850 ( 13.708 0.000 0.000) 13.708 2.989 ( 5.644 0.000 -0.000) 5.644 3.478 ( 15.769 0.000 -0.000) 15.769 3.575 ( 26.327 0.000 0.000) 26.327 4.550 ( -1.261 0.000 0.000) 1.261 5.381 ( 6.443 0.000 0.000) 6.443 5.609 ( 15.731 0.000 0.000) 15.731 7.425 ( 20.968 0.000 0.000) 20.968 7.559 ( 16.902 0.000 0.000) 16.902 8.761 ( 34.267 0.000 -0.000) 34.267 8.837 ( 37.755 0.000 0.000) 37.755 9.914 ( 12.091 0.000 0.000) 12.091 13.023 ( -29.070 0.000 0.000) 29.070 13.947 ( 44.015 0.000 0.000) 44.015 15.834 ( 51.072 0.000 0.000) 51.072 17.709 ( -16.281 0.000 0.000) 16.281 18.649 ( -5.906 0.000 0.000) 5.906 20.650 ( 0.541 0.000 0.000) 0.541 21.727 ( -9.338 0.000 0.000) 9.338 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 6.696 0.000 0.000) 6.696 1.853 ( 7.364 0.000 0.000) 7.364 2.041 ( 17.764 0.000 -0.000) 17.764 2.307 ( -1.922 0.000 0.000) 1.922 2.418 ( -4.976 0.000 0.000) 4.976 3.054 ( 0.328 0.000 0.000) 0.328 3.229 ( 21.019 0.000 0.000) 21.019 3.822 ( 16.643 0.000 -0.000) 16.643 4.041 ( 18.176 0.000 0.000) 18.176 4.470 ( -6.567 0.000 0.000) 6.567 5.546 ( 9.539 0.000 0.000) 9.539 5.866 ( 9.242 0.000 0.000) 9.242 7.823 ( 17.392 0.000 0.000) 17.392 7.891 ( 14.897 0.000 0.000) 14.897 9.300 ( 11.650 0.000 -0.000) 11.650 9.339 ( 21.805 0.000 0.000) 21.805 10.439 ( 34.968 0.000 0.000) 34.968 12.479 ( -24.143 0.000 0.000) 24.143 14.838 ( 42.700 0.000 0.000) 42.700 16.679 ( 33.345 0.000 0.000) 33.345 17.339 ( -20.098 0.000 0.000) 20.098 18.410 ( -16.028 0.000 0.000) 16.028 20.773 ( 9.871 0.000 0.000) 9.871 21.551 ( -8.163 0.000 0.000) 8.163 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 6.918 0.000 0.000) 6.918 2.010 ( 7.871 0.000 0.000) 7.871 2.229 ( -5.224 0.000 0.000) 5.224 2.292 ( -4.712 0.000 0.000) 4.712 2.432 ( 17.132 0.000 0.000) 17.132 2.987 ( -7.136 0.000 0.000) 7.136 3.646 ( 19.424 0.000 0.000) 19.424 4.118 ( 11.904 0.000 -0.000) 11.904 4.283 ( 5.659 0.000 0.000) 5.659 4.285 ( -11.542 0.000 0.000) 11.542 5.754 ( 10.256 0.000 0.000) 10.256 5.976 ( 1.481 0.000 0.000) 1.481 8.105 ( 9.961 0.000 0.000) 9.961 8.133 ( 8.384 0.000 0.000) 8.384 9.486 ( 8.288 0.000 0.000) 8.288 9.626 ( 6.464 0.000 0.000) 6.464 11.123 ( 30.085 0.000 0.000) 30.085 12.041 ( -19.551 0.000 0.000) 19.551 15.652 ( 37.019 0.000 0.000) 37.019 16.888 ( -24.501 0.000 0.000) 24.501 17.240 ( 23.126 0.000 0.000) 23.126 18.049 ( -18.701 0.000 0.000) 18.701 20.995 ( 11.125 0.000 0.000) 11.125 21.387 ( -8.241 0.000 0.000) 8.241 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -6.495 0.000 0.000) 6.495 2.108 ( 6.495 0.000 0.000) 6.495 2.164 ( -7.097 0.000 0.000) 7.097 2.164 ( 7.097 0.000 0.000) 7.097 2.766 ( -14.294 0.000 0.000) 14.294 2.766 ( 14.294 0.000 0.000) 14.294 4.006 ( -15.886 0.000 0.000) 15.886 4.006 ( 15.886 0.000 0.000) 15.886 4.289 ( -4.549 0.000 -0.000) 4.549 4.289 ( 4.549 0.000 0.000) 4.549 5.927 ( -6.008 0.000 0.000) 6.008 5.927 ( 6.008 0.000 0.000) 6.008 8.214 ( -0.649 0.000 0.000) 0.649 8.214 ( 0.649 0.000 0.000) 0.649 9.630 ( -4.791 0.000 0.000) 4.791 9.630 ( 4.791 0.000 0.000) 4.791 11.640 ( -21.387 0.000 0.000) 21.387 11.640 ( 21.387 0.000 0.000) 21.387 16.335 ( -30.279 0.000 0.000) 30.279 16.335 ( 30.279 0.000 0.000) 30.279 17.663 ( -19.433 0.000 0.000) 19.433 17.663 ( 19.433 0.000 0.000) 19.433 21.207 ( -9.615 0.000 0.000) 9.615 21.207 ( 9.615 0.000 0.000) 9.615 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 8.101 8.101 0.000) 11.456 1.556 ( 2.069 2.069 0.000) 2.926 1.599 ( 4.672 4.672 0.000) 6.608 1.673 ( 14.912 14.912 0.000) 21.088 2.291 ( 6.121 6.121 -0.000) 8.656 2.670 ( 1.844 1.844 0.000) 2.608 2.817 ( 5.136 5.136 0.000) 7.263 2.865 ( 10.279 10.279 0.000) 14.537 3.320 ( -6.642 -6.642 0.000) 9.393 4.570 ( 7.271 7.271 0.000) 10.283 4.845 ( 9.636 9.636 0.000) 13.627 5.326 ( -3.561 -3.561 0.000) 5.036 6.722 ( 6.968 6.968 0.000) 9.854 7.086 ( 6.483 6.483 0.000) 9.168 7.372 ( 32.420 32.420 -0.000) 45.849 7.561 ( 26.370 26.370 0.000) 37.293 9.867 ( -7.502 -7.502 0.000) 10.610 12.573 ( 14.676 14.676 0.000) 20.755 13.810 ( 58.436 58.436 0.000) 82.641 13.962 ( -19.178 -19.178 0.000) 27.121 18.085 ( -8.010 -8.010 0.000) 11.327 18.529 ( 11.009 11.009 0.000) 15.569 20.988 ( -12.218 -12.218 0.000) 17.279 22.055 ( -5.526 -5.526 0.000) 7.815 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 15.324 -0.782 0.000) 15.344 1.628 ( 5.674 4.764 -0.000) 7.409 1.690 ( 4.376 7.699 0.000) 8.856 1.914 ( 12.046 2.619 0.000) 12.328 2.426 ( 4.860 -1.702 0.000) 5.149 2.707 ( 1.954 -0.115 -0.000) 1.958 2.934 ( 6.631 6.857 0.000) 9.538 3.247 ( 24.684 17.585 -0.000) 30.308 3.277 ( 4.285 0.675 0.000) 4.338 4.649 ( 1.025 11.279 0.000) 11.325 5.153 ( 18.377 -7.116 0.000) 19.707 5.304 ( 1.972 0.641 0.000) 2.074 6.973 ( 16.570 -1.128 0.000) 16.608 7.283 ( 12.672 4.621 0.000) 13.489 8.158 ( 42.219 22.771 -0.000) 47.968 8.199 ( 33.405 17.690 0.000) 37.800 9.720 ( -5.438 -12.689 0.000) 13.805 13.082 ( 33.512 2.863 0.000) 33.634 13.465 ( -27.963 -15.635 0.000) 32.037 15.064 ( 59.541 39.417 0.000) 71.407 17.876 ( -12.620 -10.336 0.000) 16.312 18.727 ( 6.133 8.323 0.000) 10.338 20.744 ( -9.042 -3.670 0.000) 9.759 21.915 ( -7.701 -1.264 0.000) 7.804 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 7.139 3.298 0.000) 7.864 1.778 ( 5.689 6.910 -0.000) 8.951 1.817 ( 11.805 7.997 -0.000) 14.259 2.198 ( 11.797 -3.725 0.000) 12.371 2.448 ( -1.994 -4.571 0.000) 4.987 2.817 ( 11.236 -2.293 0.000) 11.468 3.059 ( 5.076 6.049 0.000) 7.896 3.491 ( 15.047 1.438 -0.000) 15.116 3.763 ( 24.063 16.300 0.000) 29.064 4.627 ( -3.247 7.130 0.000) 7.834 5.398 ( 6.850 1.823 0.000) 7.089 5.523 ( 17.044 -7.904 0.000) 18.787 7.347 ( 19.263 -6.854 0.000) 20.446 7.581 ( 15.928 2.471 0.000) 16.118 8.832 ( 27.592 5.864 -0.000) 28.208 8.932 ( 28.365 8.204 0.000) 29.527 9.752 ( 13.276 -14.572 0.000) 19.713 12.884 ( -28.220 -13.236 0.000) 31.170 13.859 ( 41.346 -5.139 0.000) 41.664 16.119 ( 43.701 23.879 0.000) 49.799 17.575 ( -16.935 -11.816 0.000) 20.650 18.713 ( -7.712 4.333 0.000) 8.846 20.694 ( 4.249 4.800 0.000) 6.410 21.760 ( -7.326 3.014 0.000) 7.922 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 6.912 3.483 0.000) 7.740 1.890 ( 5.745 5.610 -0.000) 8.029 2.125 ( 17.339 7.885 -0.000) 19.048 2.301 ( -0.294 -0.298 0.000) 0.419 2.382 ( -3.885 -3.150 0.000) 5.001 3.115 ( 0.706 5.257 0.000) 5.304 3.175 ( 20.891 -4.123 0.000) 21.294 3.815 ( 15.524 -0.703 -0.000) 15.540 4.164 ( 14.454 10.576 0.000) 17.910 4.516 ( -7.560 4.147 0.000) 8.622 5.572 ( 10.040 2.733 0.000) 10.405 5.815 ( 11.215 -4.815 0.000) 12.204 7.721 ( 16.981 -10.092 0.000) 19.753 7.896 ( 14.184 0.717 0.000) 14.202 9.238 ( 7.190 -5.825 -0.000) 9.253 9.283 ( 16.317 -5.781 0.000) 17.311 10.295 ( 33.834 -13.397 0.000) 36.390 12.346 ( -24.407 -12.732 0.000) 27.528 14.705 ( 40.933 -10.399 0.000) 42.234 16.853 ( 29.391 14.481 0.000) 32.764 17.191 ( -20.889 -13.214 0.000) 24.717 18.458 ( -15.973 3.193 0.000) 16.289 20.868 ( 11.262 9.146 0.000) 14.508 21.618 ( -6.744 6.288 0.000) 9.220 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 5.904 3.781 0.000) 7.011 2.026 ( 6.712 1.963 -0.000) 6.993 2.248 ( -4.070 1.855 0.000) 4.473 2.283 ( -4.521 -0.727 0.000) 4.579 2.502 ( 17.692 6.868 0.000) 18.978 3.048 ( -7.029 5.760 0.000) 9.087 3.609 ( 20.357 -3.425 0.000) 20.644 4.078 ( 8.636 -3.445 -0.000) 9.298 4.332 ( -9.244 3.854 -0.000) 10.015 4.338 ( 3.065 4.792 0.000) 5.689 5.785 ( 10.084 3.078 0.000) 10.543 5.963 ( 3.201 -1.266 0.000) 3.442 8.016 ( 11.535 -9.267 0.000) 14.797 8.121 ( 7.175 -1.199 0.000) 7.275 9.367 ( 6.186 -10.921 0.000) 12.551 9.487 ( 4.050 -13.518 0.000) 14.112 10.948 ( 29.024 -16.759 0.000) 33.515 11.891 ( -20.847 -14.353 0.000) 25.310 15.491 ( 36.107 -13.545 0.000) 38.564 16.725 ( -25.108 -14.452 0.000) 28.970 17.354 ( 21.062 9.374 0.000) 23.054 18.108 ( -17.779 4.372 0.000) 18.309 21.104 ( 11.291 10.294 0.000) 15.280 21.478 ( -7.318 8.523 0.000) 11.234 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -2.124 0.938 0.000) 2.322 2.112 ( 2.124 0.938 0.000) 2.322 2.191 ( -2.499 2.477 0.000) 3.518 2.191 ( 2.499 2.477 0.000) 3.518 2.832 ( -13.992 6.256 0.000) 15.327 2.832 ( 13.992 6.256 0.000) 15.327 3.977 ( -15.268 -2.918 0.000) 15.545 3.977 ( 15.268 -2.918 0.000) 15.545 4.317 ( -4.148 2.557 -0.000) 4.873 4.317 ( 4.148 2.557 0.000) 4.873 5.944 ( -4.874 1.612 0.000) 5.133 5.944 ( 4.874 1.612 0.000) 5.133 8.167 ( -2.794 -4.954 0.000) 5.687 8.167 ( 2.794 -4.954 0.000) 5.687 9.478 ( -3.974 -14.469 0.000) 15.004 9.478 ( 3.974 -14.469 0.000) 15.004 11.464 ( -22.296 -16.827 0.000) 27.933 11.464 ( 22.296 -16.827 0.000) 27.933 16.165 ( -30.232 -14.794 0.000) 33.657 16.165 ( 30.232 -14.794 0.000) 33.657 17.745 ( -18.135 6.441 0.000) 19.245 17.745 ( 18.135 6.441 0.000) 19.245 21.312 ( -9.153 9.885 0.000) 13.471 21.312 ( 9.153 9.885 0.000) 13.471 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 12.209 12.209 0.000) 17.266 1.772 ( 9.377 9.377 0.000) 13.260 1.856 ( 7.565 7.565 0.000) 10.698 1.968 ( 3.996 3.996 -0.000) 5.651 2.381 ( -2.402 -2.402 0.000) 3.397 2.714 ( 1.078 1.078 -0.000) 1.524 3.075 ( 6.860 6.860 0.000) 9.701 3.346 ( 6.728 6.728 -0.000) 9.515 3.694 ( 23.894 23.894 0.000) 33.792 4.934 ( 9.765 9.765 -0.000) 13.810 5.005 ( -0.717 -0.717 0.000) 1.014 5.347 ( 3.864 3.864 0.000) 5.464 7.018 ( 5.669 5.669 0.000) 8.017 7.433 ( 9.934 9.934 0.000) 14.048 8.603 ( 19.757 19.757 -0.000) 27.941 8.698 ( 28.004 28.004 0.000) 39.604 9.440 ( -12.379 -12.379 0.000) 17.506 13.044 ( -24.467 -24.467 0.000) 34.602 13.319 ( 20.251 20.251 0.000) 28.640 15.914 ( 40.523 40.523 0.000) 57.308 17.617 ( -14.818 -14.818 0.000) 20.957 18.842 ( 1.057 1.057 0.000) 1.495 20.715 ( 2.501 2.501 0.000) 3.537 21.881 ( -1.949 -1.949 0.000) 2.757 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 7.568 11.203 0.000) 13.520 1.964 ( 5.396 10.865 -0.000) 12.131 2.023 ( 12.989 11.310 0.000) 17.222 2.144 ( 12.694 -1.083 0.000) 12.740 2.340 ( -1.473 -5.173 0.000) 5.378 2.782 ( 7.362 -0.893 -0.000) 7.416 3.199 ( 4.971 7.140 0.000) 8.700 3.544 ( 12.011 3.852 0.000) 12.613 4.139 ( 18.443 18.781 0.000) 26.323 4.804 ( -8.889 8.817 0.000) 12.520 5.336 ( 18.682 -8.613 -0.000) 20.572 5.468 ( 8.062 5.382 0.000) 9.693 7.182 ( 9.848 -8.879 0.000) 13.259 7.672 ( 13.046 6.546 0.000) 14.596 8.937 ( 12.267 3.028 -0.000) 12.636 9.092 ( 2.844 4.664 0.000) 5.462 9.432 ( 19.671 -12.581 0.000) 23.350 12.517 ( -26.586 -21.967 0.000) 34.487 13.855 ( 30.987 5.798 0.000) 31.524 16.640 ( 30.550 24.941 0.000) 39.438 17.277 ( -18.696 -16.916 0.000) 25.213 18.746 ( -9.925 -2.118 0.000) 10.148 20.864 ( 11.385 11.998 0.000) 16.540 21.838 ( -2.324 4.287 0.000) 4.876 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 5.255 8.705 0.000) 10.168 2.045 ( 3.533 9.056 -0.000) 9.721 2.302 ( 2.976 0.723 -0.000) 3.062 2.316 ( 2.859 2.392 0.000) 3.728 2.352 ( 12.973 9.163 -0.000) 15.882 3.073 ( 20.224 -4.815 0.000) 20.790 3.260 ( 0.628 7.548 0.000) 7.574 3.798 ( 12.124 -0.819 0.000) 12.152 4.402 ( 7.101 11.487 0.000) 13.504 4.612 ( -10.069 4.416 0.000) 10.995 5.666 ( 10.979 6.746 -0.000) 12.886 5.686 ( 15.050 -7.135 0.000) 16.656 7.409 ( 12.669 -20.490 0.000) 24.090 7.932 ( 11.585 3.107 0.000) 11.994 9.088 ( 2.853 -13.901 -0.000) 14.190 9.092 ( 0.650 -7.362 0.000) 7.391 9.947 ( 26.665 -19.547 0.000) 33.063 11.987 ( -25.309 -21.767 0.000) 33.382 14.523 ( 33.804 -5.921 0.000) 34.319 16.859 ( -22.396 -18.576 0.000) 29.097 17.164 ( 21.651 14.645 0.000) 26.139 18.484 ( -14.779 -1.186 0.000) 14.827 21.129 ( 13.553 15.846 0.000) 20.851 21.784 ( -3.117 9.332 0.000) 9.839 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 4.399 6.305 0.000) 7.688 2.118 ( 3.614 6.609 -0.000) 7.533 2.283 ( -1.631 1.393 -0.000) 2.145 2.308 ( -2.337 4.403 0.000) 4.985 2.695 ( 16.943 11.588 0.000) 20.527 3.201 ( -6.136 8.721 0.000) 10.663 3.516 ( 21.074 -5.547 0.000) 21.792 3.989 ( 4.701 -5.194 0.000) 7.005 4.413 ( -7.968 3.575 0.000) 8.733 4.446 ( -1.755 5.206 0.000) 5.494 5.877 ( 8.680 5.752 0.000) 10.413 5.921 ( 7.585 -2.997 0.000) 8.156 7.698 ( 15.357 -22.646 0.000) 27.362 8.087 ( 2.085 -2.238 0.000) 3.058 9.092 ( -0.896 -24.655 -0.000) 24.672 9.109 ( 0.278 -12.449 0.000) 12.452 10.481 ( 25.843 -27.966 0.000) 38.078 11.488 ( -24.149 -24.371 0.000) 34.309 15.197 ( 32.043 -13.910 0.000) 34.932 16.370 ( -25.714 -19.359 0.000) 32.187 17.546 ( 16.664 8.483 0.000) 18.699 18.174 ( -15.390 1.456 0.000) 15.459 21.384 ( 11.225 16.416 0.000) 19.887 21.704 ( -4.891 12.920 0.000) 13.815 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -0.241 4.686 0.000) 4.692 2.167 ( 0.241 4.686 -0.000) 4.692 2.263 ( -0.817 4.710 0.000) 4.781 2.263 ( 0.817 4.710 0.000) 4.781 3.005 ( -12.949 10.270 0.000) 16.527 3.005 ( 12.949 10.270 0.000) 16.527 3.886 ( -14.023 -6.000 0.000) 15.253 3.886 ( 14.023 -6.000 0.000) 15.253 4.378 ( -3.407 3.049 0.000) 4.572 4.378 ( 3.407 3.049 0.000) 4.572 5.984 ( -1.351 1.968 0.000) 2.387 5.984 ( 1.351 1.968 0.000) 2.387 7.986 ( -11.266 -14.010 0.000) 17.978 7.986 ( 11.266 -14.010 0.000) 17.978 9.095 ( -1.139 -21.028 0.000) 21.058 9.095 ( 1.139 -21.028 0.000) 21.058 10.994 ( -24.705 -28.101 0.000) 37.416 10.994 ( 24.705 -28.101 0.000) 37.416 15.816 ( -28.884 -18.179 0.000) 34.129 15.816 ( 28.884 -18.179 0.000) 34.129 17.865 ( -15.167 4.569 0.000) 15.840 17.865 ( 15.167 4.569 0.000) 15.840 21.577 ( -7.777 15.274 0.000) 17.140 21.577 ( 7.777 15.274 0.000) 17.140 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 4.283 4.283 0.000) 6.057 2.172 ( 7.540 7.540 0.000) 10.663 2.206 ( 14.216 14.216 -0.000) 20.105 2.222 ( 3.398 3.398 0.000) 4.805 2.317 ( 9.537 9.537 0.000) 13.488 2.792 ( 2.699 2.699 -0.000) 3.817 3.329 ( 5.326 5.326 0.000) 7.533 3.649 ( 6.363 6.363 0.000) 8.998 4.463 ( 11.923 11.923 0.000) 16.862 4.856 ( -5.995 -5.995 0.000) 8.479 5.311 ( 8.378 8.378 -0.000) 11.849 5.623 ( 9.804 9.804 0.000) 13.866 7.005 ( -7.707 -7.707 0.000) 10.899 7.838 ( 9.460 9.460 0.000) 13.379 8.913 ( -5.870 -5.870 0.000) 8.302 9.041 ( -4.851 -4.851 0.000) 6.861 9.390 ( 4.839 4.839 0.000) 6.843 12.027 ( -25.604 -25.604 0.000) 36.210 14.088 ( 16.406 16.406 0.000) 23.201 16.898 ( -20.370 -20.370 0.000) 28.808 17.088 ( 19.062 19.062 0.000) 26.958 18.627 ( -8.964 -8.964 0.000) 12.677 21.158 ( 15.946 15.946 0.000) 22.552 21.920 ( 3.513 3.513 0.000) 4.969 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 3.101 7.743 -0.000) 8.341 2.212 ( 1.096 5.514 0.000) 5.622 2.315 ( 4.043 4.527 -0.000) 6.069 2.446 ( 5.055 12.074 0.000) 13.090 2.616 ( 16.575 14.189 0.000) 21.819 2.976 ( 16.825 -4.773 0.000) 17.489 3.403 ( 1.637 6.141 0.000) 6.355 3.786 ( 6.539 -0.270 0.000) 6.544 4.597 ( 1.228 7.306 0.000) 7.408 4.660 ( -11.005 -0.495 0.000) 11.016 5.569 ( 14.527 -3.080 -0.000) 14.850 5.839 ( 10.312 9.634 0.000) 14.112 6.928 ( 1.844 -24.967 0.000) 25.035 8.025 ( 7.444 5.986 0.000) 9.552 8.709 ( -12.796 -23.388 -0.000) 26.659 8.995 ( -1.385 -1.001 0.000) 1.709 9.540 ( 11.054 -20.041 0.000) 22.888 11.495 ( -26.611 -26.035 0.000) 37.229 14.486 ( 22.004 2.106 0.000) 22.105 16.453 ( -23.244 -21.215 0.000) 31.470 17.423 ( 14.259 10.820 0.000) 17.899 18.410 ( -11.823 -5.801 0.000) 13.169 21.475 ( 14.588 17.343 0.000) 22.662 21.971 ( 1.366 8.601 0.000) 8.709 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 2.802 6.494 -0.000) 7.072 2.259 ( 2.779 7.357 0.000) 7.864 2.365 ( 1.221 6.781 -0.000) 6.890 2.453 ( -2.425 10.610 0.000) 10.884 2.951 ( 15.711 13.178 0.000) 20.506 3.366 ( 6.936 1.459 0.000) 7.088 3.398 ( 9.412 -0.448 0.000) 9.423 3.872 ( 0.316 -6.195 0.000) 6.203 4.463 ( -6.908 1.208 0.000) 7.013 4.540 ( -5.576 4.127 0.000) 6.937 5.843 ( 11.479 -4.408 -0.000) 12.296 5.998 ( 4.549 5.447 0.000) 7.097 7.118 ( 16.563 -32.676 0.000) 36.634 7.987 ( -14.928 -11.064 0.000) 18.581 8.562 ( 2.670 -23.217 0.000) 23.370 8.912 ( -7.222 -6.868 0.000) 9.966 9.879 ( 22.031 -29.295 0.000) 36.655 10.947 ( -27.364 -27.789 0.000) 39.000 14.958 ( 24.119 -9.348 0.000) 25.868 15.963 ( -24.784 -20.448 0.000) 32.130 17.685 ( 11.987 5.283 0.000) 13.100 18.164 ( -12.110 -2.217 0.000) 12.311 21.731 ( 10.414 16.867 0.000) 19.823 21.969 ( -1.725 12.461 0.000) 12.580 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -0.043 7.151 0.000) 7.151 2.294 ( 0.043 7.151 -0.000) 7.151 2.394 ( -2.454 8.550 -0.000) 8.895 2.394 ( 2.454 8.550 0.000) 8.895 3.227 ( -10.911 11.094 0.000) 15.560 3.227 ( 10.911 11.094 0.000) 15.560 3.740 ( -13.225 -8.204 0.000) 15.563 3.740 ( 13.225 -8.204 0.000) 15.563 4.431 ( -3.436 2.281 0.000) 4.125 4.431 ( 3.436 2.281 0.000) 4.125 6.005 ( -3.983 -0.396 0.000) 4.003 6.005 ( 3.983 -0.396 0.000) 4.003 7.549 ( -24.002 -29.192 0.000) 37.793 7.549 ( 24.002 -29.192 0.000) 37.793 8.725 ( -10.208 -13.821 0.000) 17.183 8.725 ( 10.208 -13.821 0.000) 17.183 10.390 ( -27.086 -29.643 0.000) 40.155 10.390 ( 27.086 -29.643 0.000) 40.155 15.457 ( -24.876 -16.837 0.000) 30.039 15.457 ( 24.876 -16.837 0.000) 30.039 17.923 ( -11.668 1.300 0.000) 11.740 17.923 ( 11.668 1.300 0.000) 11.740 21.895 ( -5.740 15.184 0.000) 16.233 21.895 ( 5.740 15.184 0.000) 16.233 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 4.275 4.275 -0.000) 6.046 2.310 ( 4.394 4.394 0.000) 6.214 2.442 ( 5.541 5.541 0.000) 7.836 2.765 ( 12.592 12.592 0.000) 17.808 2.900 ( 1.993 1.993 0.000) 2.819 2.917 ( 15.257 15.257 -0.000) 21.577 3.498 ( 3.026 3.026 0.000) 4.280 3.783 ( -0.436 -0.436 0.000) 0.617 4.584 ( -6.193 -6.193 0.000) 8.758 4.685 ( 0.903 0.903 0.000) 1.278 5.595 ( 5.511 5.511 -0.000) 7.794 6.019 ( 6.903 6.903 0.000) 9.762 6.502 ( -13.887 -13.887 0.000) 19.640 8.151 ( -29.679 -29.679 0.000) 41.973 8.168 ( 6.525 6.525 0.000) 9.228 9.069 ( 4.765 4.765 0.000) 6.739 9.157 ( -13.530 -13.530 0.000) 19.134 10.951 ( -27.224 -27.224 0.000) 38.501 14.596 ( 8.460 8.460 0.000) 11.964 16.005 ( -22.616 -22.616 0.000) 31.984 17.613 ( 8.262 8.262 0.000) 11.684 18.265 ( -8.036 -8.036 0.000) 11.365 21.802 ( 14.308 14.308 0.000) 20.235 22.118 ( 5.564 5.564 0.000) 7.869 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 3.513 5.916 -0.000) 6.880 2.394 ( 4.934 7.489 0.000) 8.968 2.517 ( 2.449 6.919 0.000) 7.340 2.724 ( -6.268 14.577 0.000) 15.867 3.217 ( 13.534 12.712 0.000) 18.568 3.228 ( 18.941 -7.546 -0.000) 20.389 3.520 ( -1.113 5.090 0.000) 5.211 3.741 ( -4.672 -6.782 0.000) 8.236 4.468 ( -3.581 -0.322 0.000) 3.596 4.622 ( -6.552 3.929 0.000) 7.639 5.763 ( 10.023 -2.762 -0.000) 10.396 6.067 ( -2.204 0.716 0.000) 2.318 6.469 ( 10.678 -28.626 0.000) 30.553 7.491 ( -33.014 -34.318 0.000) 47.620 8.335 ( 8.793 -1.605 0.000) 8.939 8.795 ( -14.946 -6.533 0.000) 16.312 9.392 ( 19.591 -15.613 0.000) 25.052 10.397 ( -27.207 -25.742 0.000) 37.455 14.820 ( 13.500 -4.118 0.000) 14.114 15.551 ( -21.681 -19.777 0.000) 29.346 17.771 ( 7.572 3.497 0.000) 8.340 18.096 ( -8.458 -4.226 0.000) 9.455 22.041 ( 9.089 13.189 0.000) 16.018 22.190 ( 1.406 8.935 0.000) 9.045 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -0.854 7.387 0.000) 7.436 2.441 ( 0.854 7.387 -0.000) 7.436 2.595 ( -5.820 10.164 0.000) 11.712 2.595 ( 5.820 10.164 0.000) 11.712 3.434 ( -7.237 8.720 0.000) 11.332 3.434 ( 7.237 8.720 0.000) 11.332 3.563 ( -12.829 -8.810 0.000) 15.563 3.563 ( 12.829 -8.810 0.000) 15.563 4.484 ( -5.081 3.378 0.000) 6.102 4.484 ( 5.081 3.378 0.000) 6.102 5.958 ( -8.163 -4.106 -0.000) 9.137 5.958 ( 8.163 -4.106 0.000) 9.137 6.867 ( -26.825 -35.425 0.000) 44.436 6.867 ( 26.825 -35.425 0.000) 44.436 8.533 ( -11.007 -6.017 0.000) 12.544 8.533 ( 11.007 -6.017 0.000) 12.544 9.857 ( -25.434 -21.525 0.000) 33.320 9.857 ( 25.434 -21.525 0.000) 33.320 15.143 ( -18.170 -13.778 0.000) 22.803 15.143 ( 18.170 -13.778 0.000) 22.803 17.928 ( -7.983 -0.498 0.000) 7.999 17.928 ( 7.983 -0.498 0.000) 7.999 22.169 ( -3.552 11.425 0.000) 11.965 22.169 ( 3.552 11.425 0.000) 11.965 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( 5.165 5.165 -0.000) 7.304 2.558 ( 7.978 7.978 0.000) 11.282 2.615 ( 2.917 2.917 0.000) 4.125 2.908 ( -1.846 -1.846 0.000) 2.611 3.174 ( 7.041 7.041 0.000) 9.958 3.446 ( 9.091 9.091 -0.000) 12.856 3.586 ( 1.408 1.408 0.000) 1.991 3.591 ( -8.130 -8.130 0.000) 11.497 4.481 ( 2.526 2.526 0.000) 3.572 4.670 ( -0.559 -0.559 0.000) 0.791 5.757 ( 2.545 2.545 0.000) 3.599 6.026 ( -6.252 -6.252 0.000) 8.841 6.060 ( -7.045 -7.045 0.000) 9.963 6.774 ( -33.560 -33.560 0.000) 47.462 8.362 ( 3.101 3.101 0.000) 4.385 8.610 ( -9.902 -9.902 0.000) 14.004 9.310 ( 5.815 5.815 0.000) 8.223 9.918 ( -21.252 -21.252 0.000) 30.055 14.797 ( 2.086 2.086 0.000) 2.950 15.180 ( -16.205 -16.205 0.000) 22.917 17.838 ( 3.360 3.360 0.000) 4.752 18.003 ( -4.657 -4.657 0.000) 6.586 22.254 ( 7.598 7.598 0.000) 10.746 22.323 ( 4.000 4.000 0.000) 5.657 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( -2.740 6.767 -0.000) 7.301 2.589 ( 2.740 6.767 -0.000) 7.301 2.760 ( -9.233 5.204 0.000) 10.598 2.760 ( 9.233 5.204 0.000) 10.599 3.393 ( -10.987 -6.775 0.000) 12.908 3.393 ( 10.987 -6.775 0.000) 12.908 3.573 ( -2.943 4.275 0.000) 5.190 3.573 ( 2.943 4.275 0.000) 5.190 4.582 ( -6.558 6.044 0.000) 8.919 4.582 ( 6.558 6.044 0.000) 8.919 5.862 ( -7.199 -4.511 0.000) 8.495 5.862 ( 7.199 -4.511 0.000) 8.495 6.215 ( -19.426 -26.166 0.000) 32.589 6.215 ( 19.426 -26.166 0.000) 32.589 8.450 ( -5.777 -2.515 0.000) 6.300 8.450 ( 5.777 -2.515 0.000) 6.300 9.540 ( -15.614 -9.749 0.000) 18.408 9.540 ( 15.614 -9.749 0.000) 18.408 14.914 ( -9.538 -8.208 0.000) 12.583 14.914 ( 9.538 -8.208 0.000) 12.584 17.913 ( -4.085 -0.718 0.000) 4.148 17.913 ( 4.085 -0.718 0.000) 4.148 22.348 ( -1.627 5.983 0.000) 6.200 22.348 ( 1.627 5.983 0.000) 6.200 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( 0.000 0.000 -0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 -0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 8.425 ( 0.000 0.000 0.000) 0.000 8.425 ( 0.000 0.000 0.000) 0.000 9.445 ( 0.000 0.000 0.000) 0.000 9.445 ( 0.000 0.000 0.000) 0.000 14.828 ( 0.000 0.000 0.000) 0.000 14.828 ( 0.000 0.000 0.000) 0.000 17.905 ( 0.000 0.000 0.000) 0.000 17.905 ( 0.000 0.000 0.000) 0.000 22.409 ( 0.000 0.000 0.000) 0.000 22.409 ( 0.000 0.000 0.000) 0.000 =================== 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 3/20736 10.0 938.223 938.223 907.071 0.000 -0.000 0.000 3/20736 20.0 225.009 225.009 164.668 0.000 -0.000 0.000 3/20736 30.0 100.181 100.181 64.773 0.000 -0.000 0.000 3/20736 40.0 64.390 64.390 38.809 0.000 -0.000 0.000 3/20736 50.0 47.602 47.602 27.533 0.000 -0.000 0.000 3/20736 60.0 37.781 37.781 21.253 0.000 -0.000 0.000 3/20736 70.0 31.361 31.361 17.257 0.000 -0.000 0.000 3/20736 80.0 26.874 26.874 14.502 0.000 -0.000 0.000 3/20736 90.0 23.586 23.586 12.496 0.000 -0.000 0.000 3/20736 100.0 21.084 21.084 10.979 0.000 -0.000 0.000 3/20736 110.0 19.120 19.120 9.796 0.000 -0.000 0.000 3/20736 120.0 17.536 17.536 8.851 0.000 -0.000 0.000 3/20736 130.0 16.228 16.228 8.081 0.000 -0.000 0.000 3/20736 140.0 15.127 15.127 7.442 0.000 -0.000 0.000 3/20736 150.0 14.183 14.183 6.904 0.000 -0.000 0.000 3/20736 160.0 13.364 13.364 6.445 0.000 -0.000 0.000 3/20736 170.0 12.643 12.643 6.049 0.000 -0.000 0.000 3/20736 180.0 12.002 12.002 5.702 0.000 -0.000 0.000 3/20736 190.0 11.428 11.428 5.397 0.000 -0.000 0.000 3/20736 200.0 10.909 10.909 5.125 0.000 -0.000 0.000 3/20736 210.0 10.437 10.437 4.882 0.000 -0.000 0.000 3/20736 220.0 10.006 10.006 4.662 0.000 -0.000 0.000 3/20736 230.0 9.611 9.611 4.463 0.000 -0.000 0.000 3/20736 240.0 9.246 9.246 4.282 0.000 -0.000 0.000 3/20736 250.0 8.908 8.908 4.115 0.000 -0.000 0.000 3/20736 260.0 8.594 8.594 3.962 0.000 -0.000 0.000 3/20736 270.0 8.302 8.302 3.820 0.000 -0.000 0.000 3/20736 280.0 8.029 8.029 3.688 0.000 -0.000 0.000 3/20736 290.0 7.774 7.774 3.566 0.000 -0.000 0.000 3/20736 300.0 7.534 7.534 3.452 0.000 -0.000 0.000 3/20736 310.0 7.308 7.308 3.345 0.000 -0.000 0.000 3/20736 320.0 7.096 7.096 3.244 0.000 -0.000 0.000 3/20736 330.0 6.895 6.895 3.150 0.000 -0.000 0.000 3/20736 340.0 6.705 6.705 3.061 0.000 -0.000 0.000 3/20736 350.0 6.526 6.526 2.977 0.000 -0.000 0.000 3/20736 360.0 6.355 6.355 2.898 0.000 -0.000 0.000 3/20736 370.0 6.193 6.193 2.822 0.000 -0.000 0.000 3/20736 380.0 6.039 6.039 2.751 0.000 -0.000 0.000 3/20736 390.0 5.893 5.893 2.683 0.000 -0.000 0.000 3/20736 400.0 5.753 5.753 2.619 0.000 -0.000 0.000 3/20736 410.0 5.620 5.620 2.557 0.000 -0.000 0.000 3/20736 420.0 5.493 5.493 2.499 0.000 -0.000 0.000 3/20736 430.0 5.371 5.371 2.442 0.000 -0.000 0.000 3/20736 440.0 5.254 5.254 2.389 0.000 -0.000 0.000 3/20736 450.0 5.143 5.143 2.338 0.000 -0.000 0.000 3/20736 460.0 5.036 5.036 2.289 0.000 -0.000 0.000 3/20736 470.0 4.933 4.933 2.241 0.000 -0.000 0.000 3/20736 480.0 4.834 4.834 2.196 0.000 -0.000 0.000 3/20736 490.0 4.739 4.739 2.153 0.000 -0.000 0.000 3/20736 500.0 4.648 4.648 2.111 0.000 -0.000 0.000 3/20736 510.0 4.560 4.560 2.071 0.000 -0.000 0.000 3/20736 520.0 4.476 4.476 2.032 0.000 -0.000 0.000 3/20736 530.0 4.394 4.394 1.995 0.000 -0.000 0.000 3/20736 540.0 4.315 4.315 1.959 0.000 -0.000 0.000 3/20736 550.0 4.239 4.239 1.924 0.000 -0.000 0.000 3/20736 560.0 4.166 4.166 1.891 0.000 -0.000 0.000 3/20736 570.0 4.095 4.095 1.859 0.000 -0.000 0.000 3/20736 580.0 4.027 4.027 1.827 0.000 -0.000 0.000 3/20736 590.0 3.960 3.960 1.797 0.000 0.000 0.000 3/20736 600.0 3.896 3.896 1.768 0.000 0.000 0.000 3/20736 610.0 3.834 3.834 1.740 0.000 0.000 0.000 3/20736 620.0 3.774 3.774 1.712 0.000 0.000 0.000 3/20736 630.0 3.715 3.715 1.686 0.000 0.000 0.000 3/20736 640.0 3.659 3.659 1.660 0.000 0.000 0.000 3/20736 650.0 3.604 3.604 1.635 0.000 0.000 0.000 3/20736 660.0 3.551 3.551 1.611 0.000 0.000 0.000 3/20736 670.0 3.499 3.499 1.587 0.000 0.000 0.000 3/20736 680.0 3.448 3.448 1.564 0.000 0.000 0.000 3/20736 690.0 3.400 3.400 1.542 0.000 0.000 0.000 3/20736 700.0 3.352 3.352 1.520 0.000 0.000 0.000 3/20736 710.0 3.306 3.306 1.499 0.000 0.000 0.000 3/20736 720.0 3.261 3.261 1.479 0.000 0.000 0.000 3/20736 730.0 3.217 3.217 1.459 0.000 0.000 0.000 3/20736 740.0 3.174 3.174 1.440 0.000 0.000 0.000 3/20736 750.0 3.133 3.133 1.421 0.000 0.000 0.000 3/20736 760.0 3.092 3.092 1.403 0.000 0.000 0.000 3/20736 770.0 3.053 3.053 1.385 0.000 0.000 0.000 3/20736 780.0 3.014 3.014 1.367 0.000 0.000 0.000 3/20736 790.0 2.977 2.977 1.350 0.000 0.000 0.000 3/20736 800.0 2.940 2.940 1.334 0.000 0.000 0.000 3/20736 810.0 2.905 2.905 1.317 0.000 0.000 0.000 3/20736 820.0 2.870 2.870 1.301 0.000 0.000 0.000 3/20736 830.0 2.836 2.836 1.286 0.000 0.000 0.000 3/20736 840.0 2.803 2.803 1.271 0.000 0.000 0.000 3/20736 850.0 2.770 2.770 1.256 0.000 0.000 0.000 3/20736 860.0 2.738 2.738 1.242 0.000 0.000 0.000 3/20736 870.0 2.707 2.707 1.228 0.000 0.000 0.000 3/20736 880.0 2.677 2.677 1.214 0.000 0.000 0.000 3/20736 890.0 2.647 2.647 1.200 0.000 0.000 0.000 3/20736 900.0 2.618 2.618 1.187 0.000 0.000 0.000 3/20736 910.0 2.590 2.590 1.174 0.000 0.000 0.000 3/20736 920.0 2.562 2.562 1.162 0.000 0.000 0.000 3/20736 930.0 2.535 2.535 1.149 0.000 0.000 0.000 3/20736 940.0 2.508 2.508 1.137 0.000 0.000 0.000 3/20736 950.0 2.482 2.482 1.126 0.000 0.000 0.000 3/20736 960.0 2.457 2.457 1.114 0.000 0.000 0.000 3/20736 970.0 2.432 2.432 1.103 0.000 0.000 0.000 3/20736 980.0 2.407 2.407 1.091 0.000 0.000 0.000 3/20736 990.0 2.383 2.383 1.081 0.000 0.000 0.000 3/20736 1000.0 2.360 2.360 1.070 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:41:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|