----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:52:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.729194580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.962267830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.874533420000000 Atomic positions (fractional): *1 Rb 0.67320339324066 0.86618868863151 0.50000000000000 85.468 2 Rb 0.32679660675934 0.13381131136849 0.50000000000000 85.468 3 Rb 0.17320339324066 0.63381131136849 0.50000000000000 85.468 4 Rb 0.82679660675934 0.36618868863151 0.50000000000000 85.468 *5 Te 0.14411664429182 0.89425535794067 0.00000000000000 127.600 6 Te 0.85588335570818 0.10574464205933 0.00000000000000 127.600 7 Te 0.64411664429182 0.60574464205933 0.00000000000000 127.600 8 Te 0.35588335570818 0.39425535794067 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.729194580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.962267830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.874533420000000 Atomic positions (fractional): *1 Rb 0.67320339324066 0.86618868863151 0.50000000000000 85.468 > 1 2 Rb 0.32679660675934 0.13381131136849 0.50000000000000 85.468 > 2 3 Rb 0.17320339324066 0.63381131136849 0.50000000000000 85.468 > 3 4 Rb 0.82679660675934 0.36618868863151 0.50000000000000 85.468 > 4 *5 Te 0.14411664429182 0.89425535794067 0.00000000000000 127.600 > 5 6 Te 0.85588335570818 0.10574464205933 0.00000000000000 127.600 > 6 7 Te 0.64411664429182 0.60574464205933 0.00000000000000 127.600 > 7 8 Te 0.35588335570818 0.39425535794067 0.00000000000000 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.187583740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.924535660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.623600260000000 Atomic positions (fractional): *1 Rb 0.22440113108022 0.43309434431576 0.16666666666667 85.468 > 1 2 Rb 0.55773446441355 0.43309434431576 0.16666666666667 85.468 > 1 3 Rb 0.89106779774689 0.43309434431576 0.16666666666667 85.468 > 1 4 Rb 0.22440113108022 0.93309434431576 0.16666666666667 85.468 > 1 5 Rb 0.55773446441355 0.93309434431576 0.16666666666667 85.468 > 1 6 Rb 0.89106779774689 0.93309434431576 0.16666666666667 85.468 > 1 7 Rb 0.22440113108022 0.43309434431576 0.50000000000000 85.468 > 1 8 Rb 0.55773446441355 0.43309434431576 0.50000000000000 85.468 > 1 9 Rb 0.89106779774689 0.43309434431576 0.50000000000000 85.468 > 1 10 Rb 0.22440113108022 0.93309434431576 0.50000000000000 85.468 > 1 11 Rb 0.55773446441355 0.93309434431576 0.50000000000000 85.468 > 1 12 Rb 0.89106779774689 0.93309434431576 0.50000000000000 85.468 > 1 13 Rb 0.22440113108022 0.43309434431576 0.83333333333333 85.468 > 1 14 Rb 0.55773446441355 0.43309434431576 0.83333333333333 85.468 > 1 15 Rb 0.89106779774689 0.43309434431576 0.83333333333333 85.468 > 1 16 Rb 0.22440113108022 0.93309434431576 0.83333333333333 85.468 > 1 17 Rb 0.55773446441355 0.93309434431576 0.83333333333333 85.468 > 1 18 Rb 0.89106779774689 0.93309434431576 0.83333333333333 85.468 > 1 19 Rb 0.10893220225311 0.06690565568424 0.16666666666667 85.468 > 2 20 Rb 0.44226553558645 0.06690565568424 0.16666666666667 85.468 > 2 21 Rb 0.77559886891978 0.06690565568424 0.16666666666667 85.468 > 2 22 Rb 0.10893220225311 0.56690565568424 0.16666666666667 85.468 > 2 23 Rb 0.44226553558645 0.56690565568424 0.16666666666667 85.468 > 2 24 Rb 0.77559886891978 0.56690565568424 0.16666666666667 85.468 > 2 25 Rb 0.10893220225311 0.06690565568424 0.50000000000000 85.468 > 2 26 Rb 0.44226553558645 0.06690565568424 0.50000000000000 85.468 > 2 27 Rb 0.77559886891978 0.06690565568424 0.50000000000000 85.468 > 2 28 Rb 0.10893220225311 0.56690565568424 0.50000000000000 85.468 > 2 29 Rb 0.44226553558645 0.56690565568424 0.50000000000000 85.468 > 2 30 Rb 0.77559886891978 0.56690565568424 0.50000000000000 85.468 > 2 31 Rb 0.10893220225311 0.06690565568424 0.83333333333333 85.468 > 2 32 Rb 0.44226553558645 0.06690565568424 0.83333333333333 85.468 > 2 33 Rb 0.77559886891978 0.06690565568424 0.83333333333333 85.468 > 2 34 Rb 0.10893220225311 0.56690565568424 0.83333333333333 85.468 > 2 35 Rb 0.44226553558645 0.56690565568424 0.83333333333333 85.468 > 2 36 Rb 0.77559886891978 0.56690565568424 0.83333333333333 85.468 > 2 37 Rb 0.05773446441355 0.31690565568424 0.16666666666667 85.468 > 3 38 Rb 0.39106779774689 0.31690565568424 0.16666666666667 85.468 > 3 39 Rb 0.72440113108022 0.31690565568424 0.16666666666667 85.468 > 3 40 Rb 0.05773446441355 0.81690565568424 0.16666666666667 85.468 > 3 41 Rb 0.39106779774689 0.81690565568424 0.16666666666667 85.468 > 3 42 Rb 0.72440113108022 0.81690565568424 0.16666666666667 85.468 > 3 43 Rb 0.05773446441355 0.31690565568424 0.50000000000000 85.468 > 3 44 Rb 0.39106779774689 0.31690565568424 0.50000000000000 85.468 > 3 45 Rb 0.72440113108022 0.31690565568424 0.50000000000000 85.468 > 3 46 Rb 0.05773446441355 0.81690565568424 0.50000000000000 85.468 > 3 47 Rb 0.39106779774689 0.81690565568424 0.50000000000000 85.468 > 3 48 Rb 0.72440113108022 0.81690565568424 0.50000000000000 85.468 > 3 49 Rb 0.05773446441355 0.31690565568424 0.83333333333333 85.468 > 3 50 Rb 0.39106779774689 0.31690565568424 0.83333333333333 85.468 > 3 51 Rb 0.72440113108022 0.31690565568424 0.83333333333333 85.468 > 3 52 Rb 0.05773446441355 0.81690565568424 0.83333333333333 85.468 > 3 53 Rb 0.39106779774689 0.81690565568424 0.83333333333333 85.468 > 3 54 Rb 0.72440113108022 0.81690565568424 0.83333333333333 85.468 > 3 55 Rb 0.27559886891978 0.18309434431576 0.16666666666667 85.468 > 4 56 Rb 0.60893220225311 0.18309434431576 0.16666666666667 85.468 > 4 57 Rb 0.94226553558645 0.18309434431576 0.16666666666667 85.468 > 4 58 Rb 0.27559886891978 0.68309434431576 0.16666666666667 85.468 > 4 59 Rb 0.60893220225311 0.68309434431576 0.16666666666667 85.468 > 4 60 Rb 0.94226553558645 0.68309434431576 0.16666666666667 85.468 > 4 61 Rb 0.27559886891978 0.18309434431576 0.50000000000000 85.468 > 4 62 Rb 0.60893220225311 0.18309434431576 0.50000000000000 85.468 > 4 63 Rb 0.94226553558645 0.18309434431576 0.50000000000000 85.468 > 4 64 Rb 0.27559886891978 0.68309434431576 0.50000000000000 85.468 > 4 65 Rb 0.60893220225311 0.68309434431576 0.50000000000000 85.468 > 4 66 Rb 0.94226553558645 0.68309434431576 0.50000000000000 85.468 > 4 67 Rb 0.27559886891978 0.18309434431576 0.83333333333333 85.468 > 4 68 Rb 0.60893220225311 0.18309434431576 0.83333333333333 85.468 > 4 69 Rb 0.94226553558645 0.18309434431576 0.83333333333333 85.468 > 4 70 Rb 0.27559886891978 0.68309434431576 0.83333333333333 85.468 > 4 71 Rb 0.60893220225311 0.68309434431576 0.83333333333333 85.468 > 4 72 Rb 0.94226553558645 0.68309434431576 0.83333333333333 85.468 > 4 *73 Te 0.04803888143061 0.44712767897034 0.00000000000000 127.600 > 5 74 Te 0.38137221476394 0.44712767897034 0.00000000000000 127.600 > 5 75 Te 0.71470554809727 0.44712767897034 0.00000000000000 127.600 > 5 76 Te 0.04803888143061 0.94712767897034 0.00000000000000 127.600 > 5 77 Te 0.38137221476394 0.94712767897034 0.00000000000000 127.600 > 5 78 Te 0.71470554809727 0.94712767897034 0.00000000000000 127.600 > 5 79 Te 0.04803888143061 0.44712767897034 0.33333333333333 127.600 > 5 80 Te 0.38137221476394 0.44712767897034 0.33333333333333 127.600 > 5 81 Te 0.71470554809727 0.44712767897034 0.33333333333333 127.600 > 5 82 Te 0.04803888143061 0.94712767897034 0.33333333333333 127.600 > 5 83 Te 0.38137221476394 0.94712767897034 0.33333333333333 127.600 > 5 84 Te 0.71470554809727 0.94712767897034 0.33333333333333 127.600 > 5 85 Te 0.04803888143061 0.44712767897034 0.66666666666667 127.600 > 5 86 Te 0.38137221476394 0.44712767897034 0.66666666666667 127.600 > 5 87 Te 0.71470554809727 0.44712767897034 0.66666666666667 127.600 > 5 88 Te 0.04803888143061 0.94712767897034 0.66666666666667 127.600 > 5 89 Te 0.38137221476394 0.94712767897034 0.66666666666667 127.600 > 5 90 Te 0.71470554809727 0.94712767897034 0.66666666666667 127.600 > 5 91 Te 0.28529445190273 0.05287232102966 0.00000000000000 127.600 > 6 92 Te 0.61862778523606 0.05287232102966 0.00000000000000 127.600 > 6 93 Te 0.95196111856939 0.05287232102966 0.00000000000000 127.600 > 6 94 Te 0.28529445190273 0.55287232102966 0.00000000000000 127.600 > 6 95 Te 0.61862778523606 0.55287232102966 0.00000000000000 127.600 > 6 96 Te 0.95196111856939 0.55287232102966 0.00000000000000 127.600 > 6 97 Te 0.28529445190273 0.05287232102966 0.33333333333333 127.600 > 6 98 Te 0.61862778523606 0.05287232102966 0.33333333333333 127.600 > 6 99 Te 0.95196111856939 0.05287232102966 0.33333333333333 127.600 > 6 100 Te 0.28529445190273 0.55287232102966 0.33333333333333 127.600 > 6 101 Te 0.61862778523606 0.55287232102966 0.33333333333333 127.600 > 6 102 Te 0.95196111856939 0.55287232102966 0.33333333333333 127.600 > 6 103 Te 0.28529445190273 0.05287232102966 0.66666666666667 127.600 > 6 104 Te 0.61862778523606 0.05287232102966 0.66666666666667 127.600 > 6 105 Te 0.95196111856939 0.05287232102966 0.66666666666667 127.600 > 6 106 Te 0.28529445190273 0.55287232102966 0.66666666666667 127.600 > 6 107 Te 0.61862778523606 0.55287232102966 0.66666666666667 127.600 > 6 108 Te 0.95196111856939 0.55287232102966 0.66666666666667 127.600 > 6 109 Te 0.21470554809727 0.30287232102966 0.00000000000000 127.600 > 7 110 Te 0.54803888143061 0.30287232102966 0.00000000000000 127.600 > 7 111 Te 0.88137221476394 0.30287232102966 0.00000000000000 127.600 > 7 112 Te 0.21470554809727 0.80287232102966 0.00000000000000 127.600 > 7 113 Te 0.54803888143061 0.80287232102966 0.00000000000000 127.600 > 7 114 Te 0.88137221476394 0.80287232102966 0.00000000000000 127.600 > 7 115 Te 0.21470554809727 0.30287232102966 0.33333333333333 127.600 > 7 116 Te 0.54803888143061 0.30287232102966 0.33333333333333 127.600 > 7 117 Te 0.88137221476394 0.30287232102966 0.33333333333333 127.600 > 7 118 Te 0.21470554809727 0.80287232102966 0.33333333333333 127.600 > 7 119 Te 0.54803888143061 0.80287232102966 0.33333333333333 127.600 > 7 120 Te 0.88137221476394 0.80287232102966 0.33333333333333 127.600 > 7 121 Te 0.21470554809727 0.30287232102966 0.66666666666667 127.600 > 7 122 Te 0.54803888143061 0.30287232102966 0.66666666666667 127.600 > 7 123 Te 0.88137221476394 0.30287232102966 0.66666666666667 127.600 > 7 124 Te 0.21470554809727 0.80287232102966 0.66666666666667 127.600 > 7 125 Te 0.54803888143061 0.80287232102966 0.66666666666667 127.600 > 7 126 Te 0.88137221476394 0.80287232102966 0.66666666666667 127.600 > 7 127 Te 0.11862778523606 0.19712767897034 0.00000000000000 127.600 > 8 128 Te 0.45196111856939 0.19712767897034 0.00000000000000 127.600 > 8 129 Te 0.78529445190273 0.19712767897034 0.00000000000000 127.600 > 8 130 Te 0.11862778523606 0.69712767897034 0.00000000000000 127.600 > 8 131 Te 0.45196111856939 0.69712767897034 0.00000000000000 127.600 > 8 132 Te 0.78529445190273 0.69712767897034 0.00000000000000 127.600 > 8 133 Te 0.11862778523606 0.19712767897034 0.33333333333333 127.600 > 8 134 Te 0.45196111856939 0.19712767897034 0.33333333333333 127.600 > 8 135 Te 0.78529445190273 0.19712767897034 0.33333333333333 127.600 > 8 136 Te 0.11862778523606 0.69712767897034 0.33333333333333 127.600 > 8 137 Te 0.45196111856939 0.69712767897034 0.33333333333333 127.600 > 8 138 Te 0.78529445190273 0.69712767897034 0.33333333333333 127.600 > 8 139 Te 0.11862778523606 0.19712767897034 0.66666666666667 127.600 > 8 140 Te 0.45196111856939 0.19712767897034 0.66666666666667 127.600 > 8 141 Te 0.78529445190273 0.19712767897034 0.66666666666667 127.600 > 8 142 Te 0.11862778523606 0.69712767897034 0.66666666666667 127.600 > 8 143 Te 0.45196111856939 0.69712767897034 0.66666666666667 127.600 > 8 144 Te 0.78529445190273 0.69712767897034 0.66666666666667 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9681985 0.0000000 0.0000000 0.0000000 8.6003023 0.0000000 0.0000000 0.0000000 4.6691183 -------------------------- Born effective charges -------------------------- 1 Rb 1.1028988 0.3002821 0.0000000 0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 2 Rb 1.1028988 0.3002821 0.0000000 0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 3 Rb 1.1028988 -0.3002821 0.0000000 -0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 4 Rb 1.1028988 -0.3002821 0.0000000 -0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 5 Te -1.1028988 -0.6968886 0.0000000 -0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 6 Te -1.1028988 -0.6968886 0.0000000 -0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 7 Te -1.1028988 0.6968886 0.0000000 0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 8 Te -1.1028988 0.6968886 0.0000000 0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 ---------------------------------------------------------------------------- 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: 732 Number of blocks in projector: 732 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (732, 722), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (192, 188), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.816 Solver_block: 160 / 160 - Time: 0.550 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.386 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 732 Number of blocks in projector: 732 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (732, 722), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (192, 188), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:52:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:52:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.729194580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.962267830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.874533420000000 Atomic positions (fractional): 1 Rb 0.67320339324066 0.86618868863151 0.50000000000000 85.468 2 Rb 0.32679660675934 0.13381131136849 0.50000000000000 85.468 3 Rb 0.17320339324066 0.63381131136849 0.50000000000000 85.468 4 Rb 0.82679660675934 0.36618868863151 0.50000000000000 85.468 5 Te 0.14411664429182 0.89425535794067 0.00000000000000 127.600 6 Te 0.85588335570818 0.10574464205933 0.00000000000000 127.600 7 Te 0.64411664429182 0.60574464205933 0.00000000000000 127.600 8 Te 0.35588335570818 0.39425535794067 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.187583740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.924535660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.623600260000000 Atomic positions (fractional): 1 Rb 0.22440113108022 0.43309434431576 0.16666666666667 85.468 > 1 2 Rb 0.55773446441355 0.43309434431576 0.16666666666667 85.468 > 1 3 Rb 0.89106779774689 0.43309434431576 0.16666666666667 85.468 > 1 4 Rb 0.22440113108022 0.93309434431576 0.16666666666667 85.468 > 1 5 Rb 0.55773446441355 0.93309434431576 0.16666666666667 85.468 > 1 6 Rb 0.89106779774689 0.93309434431576 0.16666666666667 85.468 > 1 7 Rb 0.22440113108022 0.43309434431576 0.50000000000000 85.468 > 1 8 Rb 0.55773446441355 0.43309434431576 0.50000000000000 85.468 > 1 9 Rb 0.89106779774689 0.43309434431576 0.50000000000000 85.468 > 1 10 Rb 0.22440113108022 0.93309434431576 0.50000000000000 85.468 > 1 11 Rb 0.55773446441355 0.93309434431576 0.50000000000000 85.468 > 1 12 Rb 0.89106779774689 0.93309434431576 0.50000000000000 85.468 > 1 13 Rb 0.22440113108022 0.43309434431576 0.83333333333333 85.468 > 1 14 Rb 0.55773446441355 0.43309434431576 0.83333333333333 85.468 > 1 15 Rb 0.89106779774689 0.43309434431576 0.83333333333333 85.468 > 1 16 Rb 0.22440113108022 0.93309434431576 0.83333333333333 85.468 > 1 17 Rb 0.55773446441355 0.93309434431576 0.83333333333333 85.468 > 1 18 Rb 0.89106779774689 0.93309434431576 0.83333333333333 85.468 > 1 19 Rb 0.10893220225311 0.06690565568424 0.16666666666667 85.468 > 19 20 Rb 0.44226553558645 0.06690565568424 0.16666666666667 85.468 > 19 21 Rb 0.77559886891978 0.06690565568424 0.16666666666667 85.468 > 19 22 Rb 0.10893220225311 0.56690565568424 0.16666666666667 85.468 > 19 23 Rb 0.44226553558645 0.56690565568424 0.16666666666667 85.468 > 19 24 Rb 0.77559886891978 0.56690565568424 0.16666666666667 85.468 > 19 25 Rb 0.10893220225311 0.06690565568424 0.50000000000000 85.468 > 19 26 Rb 0.44226553558645 0.06690565568424 0.50000000000000 85.468 > 19 27 Rb 0.77559886891978 0.06690565568424 0.50000000000000 85.468 > 19 28 Rb 0.10893220225311 0.56690565568424 0.50000000000000 85.468 > 19 29 Rb 0.44226553558645 0.56690565568424 0.50000000000000 85.468 > 19 30 Rb 0.77559886891978 0.56690565568424 0.50000000000000 85.468 > 19 31 Rb 0.10893220225311 0.06690565568424 0.83333333333333 85.468 > 19 32 Rb 0.44226553558645 0.06690565568424 0.83333333333333 85.468 > 19 33 Rb 0.77559886891978 0.06690565568424 0.83333333333333 85.468 > 19 34 Rb 0.10893220225311 0.56690565568424 0.83333333333333 85.468 > 19 35 Rb 0.44226553558645 0.56690565568424 0.83333333333333 85.468 > 19 36 Rb 0.77559886891978 0.56690565568424 0.83333333333333 85.468 > 19 37 Rb 0.05773446441355 0.31690565568424 0.16666666666667 85.468 > 37 38 Rb 0.39106779774689 0.31690565568424 0.16666666666667 85.468 > 37 39 Rb 0.72440113108022 0.31690565568424 0.16666666666667 85.468 > 37 40 Rb 0.05773446441355 0.81690565568424 0.16666666666667 85.468 > 37 41 Rb 0.39106779774689 0.81690565568424 0.16666666666667 85.468 > 37 42 Rb 0.72440113108022 0.81690565568424 0.16666666666667 85.468 > 37 43 Rb 0.05773446441355 0.31690565568424 0.50000000000000 85.468 > 37 44 Rb 0.39106779774689 0.31690565568424 0.50000000000000 85.468 > 37 45 Rb 0.72440113108022 0.31690565568424 0.50000000000000 85.468 > 37 46 Rb 0.05773446441355 0.81690565568424 0.50000000000000 85.468 > 37 47 Rb 0.39106779774689 0.81690565568424 0.50000000000000 85.468 > 37 48 Rb 0.72440113108022 0.81690565568424 0.50000000000000 85.468 > 37 49 Rb 0.05773446441355 0.31690565568424 0.83333333333333 85.468 > 37 50 Rb 0.39106779774689 0.31690565568424 0.83333333333333 85.468 > 37 51 Rb 0.72440113108022 0.31690565568424 0.83333333333333 85.468 > 37 52 Rb 0.05773446441355 0.81690565568424 0.83333333333333 85.468 > 37 53 Rb 0.39106779774689 0.81690565568424 0.83333333333333 85.468 > 37 54 Rb 0.72440113108022 0.81690565568424 0.83333333333333 85.468 > 37 55 Rb 0.27559886891978 0.18309434431576 0.16666666666667 85.468 > 55 56 Rb 0.60893220225311 0.18309434431576 0.16666666666667 85.468 > 55 57 Rb 0.94226553558645 0.18309434431576 0.16666666666667 85.468 > 55 58 Rb 0.27559886891978 0.68309434431576 0.16666666666667 85.468 > 55 59 Rb 0.60893220225311 0.68309434431576 0.16666666666667 85.468 > 55 60 Rb 0.94226553558645 0.68309434431576 0.16666666666667 85.468 > 55 61 Rb 0.27559886891978 0.18309434431576 0.50000000000000 85.468 > 55 62 Rb 0.60893220225311 0.18309434431576 0.50000000000000 85.468 > 55 63 Rb 0.94226553558645 0.18309434431576 0.50000000000000 85.468 > 55 64 Rb 0.27559886891978 0.68309434431576 0.50000000000000 85.468 > 55 65 Rb 0.60893220225311 0.68309434431576 0.50000000000000 85.468 > 55 66 Rb 0.94226553558645 0.68309434431576 0.50000000000000 85.468 > 55 67 Rb 0.27559886891978 0.18309434431576 0.83333333333333 85.468 > 55 68 Rb 0.60893220225311 0.18309434431576 0.83333333333333 85.468 > 55 69 Rb 0.94226553558645 0.18309434431576 0.83333333333333 85.468 > 55 70 Rb 0.27559886891978 0.68309434431576 0.83333333333333 85.468 > 55 71 Rb 0.60893220225311 0.68309434431576 0.83333333333333 85.468 > 55 72 Rb 0.94226553558645 0.68309434431576 0.83333333333333 85.468 > 55 73 Te 0.04803888143061 0.44712767897034 0.00000000000000 127.600 > 73 74 Te 0.38137221476394 0.44712767897034 0.00000000000000 127.600 > 73 75 Te 0.71470554809727 0.44712767897034 0.00000000000000 127.600 > 73 76 Te 0.04803888143061 0.94712767897034 0.00000000000000 127.600 > 73 77 Te 0.38137221476394 0.94712767897034 0.00000000000000 127.600 > 73 78 Te 0.71470554809727 0.94712767897034 0.00000000000000 127.600 > 73 79 Te 0.04803888143061 0.44712767897034 0.33333333333333 127.600 > 73 80 Te 0.38137221476394 0.44712767897034 0.33333333333333 127.600 > 73 81 Te 0.71470554809727 0.44712767897034 0.33333333333333 127.600 > 73 82 Te 0.04803888143061 0.94712767897034 0.33333333333333 127.600 > 73 83 Te 0.38137221476394 0.94712767897034 0.33333333333333 127.600 > 73 84 Te 0.71470554809727 0.94712767897034 0.33333333333333 127.600 > 73 85 Te 0.04803888143061 0.44712767897034 0.66666666666667 127.600 > 73 86 Te 0.38137221476394 0.44712767897034 0.66666666666667 127.600 > 73 87 Te 0.71470554809727 0.44712767897034 0.66666666666667 127.600 > 73 88 Te 0.04803888143061 0.94712767897034 0.66666666666667 127.600 > 73 89 Te 0.38137221476394 0.94712767897034 0.66666666666667 127.600 > 73 90 Te 0.71470554809727 0.94712767897034 0.66666666666667 127.600 > 73 91 Te 0.28529445190273 0.05287232102966 0.00000000000000 127.600 > 91 92 Te 0.61862778523606 0.05287232102966 0.00000000000000 127.600 > 91 93 Te 0.95196111856939 0.05287232102966 0.00000000000000 127.600 > 91 94 Te 0.28529445190273 0.55287232102966 0.00000000000000 127.600 > 91 95 Te 0.61862778523606 0.55287232102966 0.00000000000000 127.600 > 91 96 Te 0.95196111856939 0.55287232102966 0.00000000000000 127.600 > 91 97 Te 0.28529445190273 0.05287232102966 0.33333333333333 127.600 > 91 98 Te 0.61862778523606 0.05287232102966 0.33333333333333 127.600 > 91 99 Te 0.95196111856939 0.05287232102966 0.33333333333333 127.600 > 91 100 Te 0.28529445190273 0.55287232102966 0.33333333333333 127.600 > 91 101 Te 0.61862778523606 0.55287232102966 0.33333333333333 127.600 > 91 102 Te 0.95196111856939 0.55287232102966 0.33333333333333 127.600 > 91 103 Te 0.28529445190273 0.05287232102966 0.66666666666667 127.600 > 91 104 Te 0.61862778523606 0.05287232102966 0.66666666666667 127.600 > 91 105 Te 0.95196111856939 0.05287232102966 0.66666666666667 127.600 > 91 106 Te 0.28529445190273 0.55287232102966 0.66666666666667 127.600 > 91 107 Te 0.61862778523606 0.55287232102966 0.66666666666667 127.600 > 91 108 Te 0.95196111856939 0.55287232102966 0.66666666666667 127.600 > 91 109 Te 0.21470554809727 0.30287232102966 0.00000000000000 127.600 > 109 110 Te 0.54803888143061 0.30287232102966 0.00000000000000 127.600 > 109 111 Te 0.88137221476394 0.30287232102966 0.00000000000000 127.600 > 109 112 Te 0.21470554809727 0.80287232102966 0.00000000000000 127.600 > 109 113 Te 0.54803888143061 0.80287232102966 0.00000000000000 127.600 > 109 114 Te 0.88137221476394 0.80287232102966 0.00000000000000 127.600 > 109 115 Te 0.21470554809727 0.30287232102966 0.33333333333333 127.600 > 109 116 Te 0.54803888143061 0.30287232102966 0.33333333333333 127.600 > 109 117 Te 0.88137221476394 0.30287232102966 0.33333333333333 127.600 > 109 118 Te 0.21470554809727 0.80287232102966 0.33333333333333 127.600 > 109 119 Te 0.54803888143061 0.80287232102966 0.33333333333333 127.600 > 109 120 Te 0.88137221476394 0.80287232102966 0.33333333333333 127.600 > 109 121 Te 0.21470554809727 0.30287232102966 0.66666666666667 127.600 > 109 122 Te 0.54803888143061 0.30287232102966 0.66666666666667 127.600 > 109 123 Te 0.88137221476394 0.30287232102966 0.66666666666667 127.600 > 109 124 Te 0.21470554809727 0.80287232102966 0.66666666666667 127.600 > 109 125 Te 0.54803888143061 0.80287232102966 0.66666666666667 127.600 > 109 126 Te 0.88137221476394 0.80287232102966 0.66666666666667 127.600 > 109 127 Te 0.11862778523606 0.19712767897034 0.00000000000000 127.600 > 127 128 Te 0.45196111856939 0.19712767897034 0.00000000000000 127.600 > 127 129 Te 0.78529445190273 0.19712767897034 0.00000000000000 127.600 > 127 130 Te 0.11862778523606 0.69712767897034 0.00000000000000 127.600 > 127 131 Te 0.45196111856939 0.69712767897034 0.00000000000000 127.600 > 127 132 Te 0.78529445190273 0.69712767897034 0.00000000000000 127.600 > 127 133 Te 0.11862778523606 0.19712767897034 0.33333333333333 127.600 > 127 134 Te 0.45196111856939 0.19712767897034 0.33333333333333 127.600 > 127 135 Te 0.78529445190273 0.19712767897034 0.33333333333333 127.600 > 127 136 Te 0.11862778523606 0.69712767897034 0.33333333333333 127.600 > 127 137 Te 0.45196111856939 0.69712767897034 0.33333333333333 127.600 > 127 138 Te 0.78529445190273 0.69712767897034 0.33333333333333 127.600 > 127 139 Te 0.11862778523606 0.19712767897034 0.66666666666667 127.600 > 127 140 Te 0.45196111856939 0.19712767897034 0.66666666666667 127.600 > 127 141 Te 0.78529445190273 0.19712767897034 0.66666666666667 127.600 > 127 142 Te 0.11862778523606 0.69712767897034 0.66666666666667 127.600 > 127 143 Te 0.45196111856939 0.69712767897034 0.66666666666667 127.600 > 127 144 Te 0.78529445190273 0.69712767897034 0.66666666666667 127.600 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9681985 0.0000000 0.0000000 0.0000000 8.6003023 0.0000000 0.0000000 0.0000000 4.6691183 -------------------------- Born effective charges -------------------------- 1 Rb 1.1028988 0.3002821 0.0000000 0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 2 Rb 1.1028988 0.3002821 0.0000000 0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 3 Rb 1.1028988 -0.3002821 0.0000000 -0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 4 Rb 1.1028988 -0.3002821 0.0000000 -0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 5 Te -1.1028988 -0.6968886 0.0000000 -0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 6 Te -1.1028988 -0.6968886 0.0000000 -0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 7 Te -1.1028988 0.6968886 0.0000000 0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 8 Te -1.1028988 0.6968886 0.0000000 0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 22:52:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:52:26]------------------------- 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 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.729194580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.962267830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.874533420000000 Atomic positions (fractional): 1 Rb 0.67320339324066 0.86618868863151 0.50000000000000 85.468 2 Rb 0.32679660675934 0.13381131136849 0.50000000000000 85.468 3 Rb 0.17320339324066 0.63381131136849 0.50000000000000 85.468 4 Rb 0.82679660675934 0.36618868863151 0.50000000000000 85.468 5 Te 0.14411664429182 0.89425535794067 0.00000000000000 127.600 6 Te 0.85588335570818 0.10574464205933 0.00000000000000 127.600 7 Te 0.64411664429182 0.60574464205933 0.00000000000000 127.600 8 Te 0.35588335570818 0.39425535794067 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.187583740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.924535660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.623600260000000 Atomic positions (fractional): 1 Rb 0.22440113108022 0.43309434431576 0.16666666666667 85.468 > 1 2 Rb 0.55773446441355 0.43309434431576 0.16666666666667 85.468 > 1 3 Rb 0.89106779774689 0.43309434431576 0.16666666666667 85.468 > 1 4 Rb 0.22440113108022 0.93309434431576 0.16666666666667 85.468 > 1 5 Rb 0.55773446441355 0.93309434431576 0.16666666666667 85.468 > 1 6 Rb 0.89106779774689 0.93309434431576 0.16666666666667 85.468 > 1 7 Rb 0.22440113108022 0.43309434431576 0.50000000000000 85.468 > 1 8 Rb 0.55773446441355 0.43309434431576 0.50000000000000 85.468 > 1 9 Rb 0.89106779774689 0.43309434431576 0.50000000000000 85.468 > 1 10 Rb 0.22440113108022 0.93309434431576 0.50000000000000 85.468 > 1 11 Rb 0.55773446441355 0.93309434431576 0.50000000000000 85.468 > 1 12 Rb 0.89106779774689 0.93309434431576 0.50000000000000 85.468 > 1 13 Rb 0.22440113108022 0.43309434431576 0.83333333333333 85.468 > 1 14 Rb 0.55773446441355 0.43309434431576 0.83333333333333 85.468 > 1 15 Rb 0.89106779774689 0.43309434431576 0.83333333333333 85.468 > 1 16 Rb 0.22440113108022 0.93309434431576 0.83333333333333 85.468 > 1 17 Rb 0.55773446441355 0.93309434431576 0.83333333333333 85.468 > 1 18 Rb 0.89106779774689 0.93309434431576 0.83333333333333 85.468 > 1 19 Rb 0.10893220225311 0.06690565568424 0.16666666666667 85.468 > 19 20 Rb 0.44226553558645 0.06690565568424 0.16666666666667 85.468 > 19 21 Rb 0.77559886891978 0.06690565568424 0.16666666666667 85.468 > 19 22 Rb 0.10893220225311 0.56690565568424 0.16666666666667 85.468 > 19 23 Rb 0.44226553558645 0.56690565568424 0.16666666666667 85.468 > 19 24 Rb 0.77559886891978 0.56690565568424 0.16666666666667 85.468 > 19 25 Rb 0.10893220225311 0.06690565568424 0.50000000000000 85.468 > 19 26 Rb 0.44226553558645 0.06690565568424 0.50000000000000 85.468 > 19 27 Rb 0.77559886891978 0.06690565568424 0.50000000000000 85.468 > 19 28 Rb 0.10893220225311 0.56690565568424 0.50000000000000 85.468 > 19 29 Rb 0.44226553558645 0.56690565568424 0.50000000000000 85.468 > 19 30 Rb 0.77559886891978 0.56690565568424 0.50000000000000 85.468 > 19 31 Rb 0.10893220225311 0.06690565568424 0.83333333333333 85.468 > 19 32 Rb 0.44226553558645 0.06690565568424 0.83333333333333 85.468 > 19 33 Rb 0.77559886891978 0.06690565568424 0.83333333333333 85.468 > 19 34 Rb 0.10893220225311 0.56690565568424 0.83333333333333 85.468 > 19 35 Rb 0.44226553558645 0.56690565568424 0.83333333333333 85.468 > 19 36 Rb 0.77559886891978 0.56690565568424 0.83333333333333 85.468 > 19 37 Rb 0.05773446441355 0.31690565568424 0.16666666666667 85.468 > 37 38 Rb 0.39106779774689 0.31690565568424 0.16666666666667 85.468 > 37 39 Rb 0.72440113108022 0.31690565568424 0.16666666666667 85.468 > 37 40 Rb 0.05773446441355 0.81690565568424 0.16666666666667 85.468 > 37 41 Rb 0.39106779774689 0.81690565568424 0.16666666666667 85.468 > 37 42 Rb 0.72440113108022 0.81690565568424 0.16666666666667 85.468 > 37 43 Rb 0.05773446441355 0.31690565568424 0.50000000000000 85.468 > 37 44 Rb 0.39106779774689 0.31690565568424 0.50000000000000 85.468 > 37 45 Rb 0.72440113108022 0.31690565568424 0.50000000000000 85.468 > 37 46 Rb 0.05773446441355 0.81690565568424 0.50000000000000 85.468 > 37 47 Rb 0.39106779774689 0.81690565568424 0.50000000000000 85.468 > 37 48 Rb 0.72440113108022 0.81690565568424 0.50000000000000 85.468 > 37 49 Rb 0.05773446441355 0.31690565568424 0.83333333333333 85.468 > 37 50 Rb 0.39106779774689 0.31690565568424 0.83333333333333 85.468 > 37 51 Rb 0.72440113108022 0.31690565568424 0.83333333333333 85.468 > 37 52 Rb 0.05773446441355 0.81690565568424 0.83333333333333 85.468 > 37 53 Rb 0.39106779774689 0.81690565568424 0.83333333333333 85.468 > 37 54 Rb 0.72440113108022 0.81690565568424 0.83333333333333 85.468 > 37 55 Rb 0.27559886891978 0.18309434431576 0.16666666666667 85.468 > 55 56 Rb 0.60893220225311 0.18309434431576 0.16666666666667 85.468 > 55 57 Rb 0.94226553558645 0.18309434431576 0.16666666666667 85.468 > 55 58 Rb 0.27559886891978 0.68309434431576 0.16666666666667 85.468 > 55 59 Rb 0.60893220225311 0.68309434431576 0.16666666666667 85.468 > 55 60 Rb 0.94226553558645 0.68309434431576 0.16666666666667 85.468 > 55 61 Rb 0.27559886891978 0.18309434431576 0.50000000000000 85.468 > 55 62 Rb 0.60893220225311 0.18309434431576 0.50000000000000 85.468 > 55 63 Rb 0.94226553558645 0.18309434431576 0.50000000000000 85.468 > 55 64 Rb 0.27559886891978 0.68309434431576 0.50000000000000 85.468 > 55 65 Rb 0.60893220225311 0.68309434431576 0.50000000000000 85.468 > 55 66 Rb 0.94226553558645 0.68309434431576 0.50000000000000 85.468 > 55 67 Rb 0.27559886891978 0.18309434431576 0.83333333333333 85.468 > 55 68 Rb 0.60893220225311 0.18309434431576 0.83333333333333 85.468 > 55 69 Rb 0.94226553558645 0.18309434431576 0.83333333333333 85.468 > 55 70 Rb 0.27559886891978 0.68309434431576 0.83333333333333 85.468 > 55 71 Rb 0.60893220225311 0.68309434431576 0.83333333333333 85.468 > 55 72 Rb 0.94226553558645 0.68309434431576 0.83333333333333 85.468 > 55 73 Te 0.04803888143061 0.44712767897034 0.00000000000000 127.600 > 73 74 Te 0.38137221476394 0.44712767897034 0.00000000000000 127.600 > 73 75 Te 0.71470554809727 0.44712767897034 0.00000000000000 127.600 > 73 76 Te 0.04803888143061 0.94712767897034 0.00000000000000 127.600 > 73 77 Te 0.38137221476394 0.94712767897034 0.00000000000000 127.600 > 73 78 Te 0.71470554809727 0.94712767897034 0.00000000000000 127.600 > 73 79 Te 0.04803888143061 0.44712767897034 0.33333333333333 127.600 > 73 80 Te 0.38137221476394 0.44712767897034 0.33333333333333 127.600 > 73 81 Te 0.71470554809727 0.44712767897034 0.33333333333333 127.600 > 73 82 Te 0.04803888143061 0.94712767897034 0.33333333333333 127.600 > 73 83 Te 0.38137221476394 0.94712767897034 0.33333333333333 127.600 > 73 84 Te 0.71470554809727 0.94712767897034 0.33333333333333 127.600 > 73 85 Te 0.04803888143061 0.44712767897034 0.66666666666667 127.600 > 73 86 Te 0.38137221476394 0.44712767897034 0.66666666666667 127.600 > 73 87 Te 0.71470554809727 0.44712767897034 0.66666666666667 127.600 > 73 88 Te 0.04803888143061 0.94712767897034 0.66666666666667 127.600 > 73 89 Te 0.38137221476394 0.94712767897034 0.66666666666667 127.600 > 73 90 Te 0.71470554809727 0.94712767897034 0.66666666666667 127.600 > 73 91 Te 0.28529445190273 0.05287232102966 0.00000000000000 127.600 > 91 92 Te 0.61862778523606 0.05287232102966 0.00000000000000 127.600 > 91 93 Te 0.95196111856939 0.05287232102966 0.00000000000000 127.600 > 91 94 Te 0.28529445190273 0.55287232102966 0.00000000000000 127.600 > 91 95 Te 0.61862778523606 0.55287232102966 0.00000000000000 127.600 > 91 96 Te 0.95196111856939 0.55287232102966 0.00000000000000 127.600 > 91 97 Te 0.28529445190273 0.05287232102966 0.33333333333333 127.600 > 91 98 Te 0.61862778523606 0.05287232102966 0.33333333333333 127.600 > 91 99 Te 0.95196111856939 0.05287232102966 0.33333333333333 127.600 > 91 100 Te 0.28529445190273 0.55287232102966 0.33333333333333 127.600 > 91 101 Te 0.61862778523606 0.55287232102966 0.33333333333333 127.600 > 91 102 Te 0.95196111856939 0.55287232102966 0.33333333333333 127.600 > 91 103 Te 0.28529445190273 0.05287232102966 0.66666666666667 127.600 > 91 104 Te 0.61862778523606 0.05287232102966 0.66666666666667 127.600 > 91 105 Te 0.95196111856939 0.05287232102966 0.66666666666667 127.600 > 91 106 Te 0.28529445190273 0.55287232102966 0.66666666666667 127.600 > 91 107 Te 0.61862778523606 0.55287232102966 0.66666666666667 127.600 > 91 108 Te 0.95196111856939 0.55287232102966 0.66666666666667 127.600 > 91 109 Te 0.21470554809727 0.30287232102966 0.00000000000000 127.600 > 109 110 Te 0.54803888143061 0.30287232102966 0.00000000000000 127.600 > 109 111 Te 0.88137221476394 0.30287232102966 0.00000000000000 127.600 > 109 112 Te 0.21470554809727 0.80287232102966 0.00000000000000 127.600 > 109 113 Te 0.54803888143061 0.80287232102966 0.00000000000000 127.600 > 109 114 Te 0.88137221476394 0.80287232102966 0.00000000000000 127.600 > 109 115 Te 0.21470554809727 0.30287232102966 0.33333333333333 127.600 > 109 116 Te 0.54803888143061 0.30287232102966 0.33333333333333 127.600 > 109 117 Te 0.88137221476394 0.30287232102966 0.33333333333333 127.600 > 109 118 Te 0.21470554809727 0.80287232102966 0.33333333333333 127.600 > 109 119 Te 0.54803888143061 0.80287232102966 0.33333333333333 127.600 > 109 120 Te 0.88137221476394 0.80287232102966 0.33333333333333 127.600 > 109 121 Te 0.21470554809727 0.30287232102966 0.66666666666667 127.600 > 109 122 Te 0.54803888143061 0.30287232102966 0.66666666666667 127.600 > 109 123 Te 0.88137221476394 0.30287232102966 0.66666666666667 127.600 > 109 124 Te 0.21470554809727 0.80287232102966 0.66666666666667 127.600 > 109 125 Te 0.54803888143061 0.80287232102966 0.66666666666667 127.600 > 109 126 Te 0.88137221476394 0.80287232102966 0.66666666666667 127.600 > 109 127 Te 0.11862778523606 0.19712767897034 0.00000000000000 127.600 > 127 128 Te 0.45196111856939 0.19712767897034 0.00000000000000 127.600 > 127 129 Te 0.78529445190273 0.19712767897034 0.00000000000000 127.600 > 127 130 Te 0.11862778523606 0.69712767897034 0.00000000000000 127.600 > 127 131 Te 0.45196111856939 0.69712767897034 0.00000000000000 127.600 > 127 132 Te 0.78529445190273 0.69712767897034 0.00000000000000 127.600 > 127 133 Te 0.11862778523606 0.19712767897034 0.33333333333333 127.600 > 127 134 Te 0.45196111856939 0.19712767897034 0.33333333333333 127.600 > 127 135 Te 0.78529445190273 0.19712767897034 0.33333333333333 127.600 > 127 136 Te 0.11862778523606 0.69712767897034 0.33333333333333 127.600 > 127 137 Te 0.45196111856939 0.69712767897034 0.33333333333333 127.600 > 127 138 Te 0.78529445190273 0.69712767897034 0.33333333333333 127.600 > 127 139 Te 0.11862778523606 0.19712767897034 0.66666666666667 127.600 > 127 140 Te 0.45196111856939 0.19712767897034 0.66666666666667 127.600 > 127 141 Te 0.78529445190273 0.19712767897034 0.66666666666667 127.600 > 127 142 Te 0.11862778523606 0.69712767897034 0.66666666666667 127.600 > 127 143 Te 0.45196111856939 0.69712767897034 0.66666666666667 127.600 > 127 144 Te 0.78529445190273 0.69712767897034 0.66666666666667 127.600 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9681985 0.0000000 0.0000000 0.0000000 8.6003023 0.0000000 0.0000000 0.0000000 4.6691183 -------------------------- Born effective charges -------------------------- 1 Rb 1.1028988 0.3002821 0.0000000 0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 2 Rb 1.1028988 0.3002821 0.0000000 0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 3 Rb 1.1028988 -0.3002821 0.0000000 -0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 4 Rb 1.1028988 -0.3002821 0.0000000 -0.0566143 1.1191490 0.0000000 0.0000000 0.0000000 1.3855052 5 Te -1.1028988 -0.6968886 0.0000000 -0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 6 Te -1.1028988 -0.6968886 0.0000000 -0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 7 Te -1.1028988 0.6968886 0.0000000 0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 8 Te -1.1028988 0.6968886 0.0000000 0.9373851 -1.1191490 0.0000000 0.0000000 0.0000000 -1.3855052 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 5 10 ] 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: 0.62, Number of G-points: 305, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 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 0.583 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 13.881 0.000 0.000) 13.881 0.280 ( 12.787 0.000 0.000) 12.787 0.421 ( 20.975 0.000 0.000) 20.975 0.720 ( 12.624 0.000 0.000) 12.624 1.281 ( 0.750 0.000 0.000) 0.750 1.411 ( 4.469 0.000 0.000) 4.469 1.440 ( -0.521 0.000 0.000) 0.521 1.574 ( -5.354 0.000 0.000) 5.354 1.790 ( 2.023 0.000 0.000) 2.023 1.822 ( 0.139 0.000 0.000) 0.139 1.981 ( -2.656 0.000 0.000) 2.656 2.045 ( -2.221 0.000 0.000) 2.221 2.172 ( 6.143 0.000 0.000) 6.143 2.265 ( -0.743 0.000 0.000) 0.743 2.293 ( -1.270 0.000 0.000) 1.270 2.383 ( -4.828 0.000 0.000) 4.828 2.466 ( -2.304 0.000 0.000) 2.304 2.623 ( 1.828 0.000 0.000) 1.828 2.671 ( -1.698 0.000 0.000) 1.698 2.731 ( -4.829 0.000 0.000) 4.829 2.774 ( 1.662 0.000 0.000) 1.662 2.915 ( 1.164 0.000 0.000) 1.164 4.547 ( -0.712 0.000 0.000) 0.712 4.652 ( -0.192 0.000 0.000) 0.192 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 9.379 0.000 0.000) 9.379 0.535 ( 13.129 0.000 0.000) 13.129 0.792 ( 16.270 0.000 0.000) 16.270 1.000 ( 14.626 0.000 0.000) 14.626 1.290 ( -0.206 0.000 0.000) 0.206 1.417 ( -2.483 0.000 0.000) 2.483 1.480 ( -2.581 0.000 0.000) 2.581 1.529 ( 7.355 0.000 0.000) 7.355 1.829 ( 0.214 0.000 0.000) 0.214 1.842 ( 3.235 0.000 0.000) 3.235 1.909 ( -3.802 0.000 0.000) 3.802 1.992 ( -2.859 0.000 0.000) 2.859 2.243 ( -2.387 0.000 0.000) 2.387 2.268 ( -0.140 0.000 0.000) 0.140 2.296 ( 5.589 0.000 0.000) 5.589 2.313 ( -2.549 0.000 0.000) 2.549 2.402 ( -4.191 0.000 0.000) 4.191 2.607 ( -2.656 0.000 0.000) 2.656 2.623 ( -3.220 0.000 0.000) 3.220 2.624 ( -5.579 0.000 0.000) 5.579 2.830 ( 3.344 0.000 0.000) 3.344 2.927 ( -0.005 0.000 0.000) 0.005 4.532 ( -0.682 0.000 0.000) 0.682 4.643 ( -0.847 0.000 0.000) 0.847 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 6.860 0.000 0.000) 6.860 0.778 ( 11.844 0.000 0.000) 11.844 0.981 ( 1.478 0.000 0.000) 1.478 1.245 ( 10.067 0.000 0.000) 10.067 1.258 ( -3.347 0.000 0.000) 3.347 1.406 ( 3.054 0.000 0.000) 3.054 1.475 ( 1.832 0.000 0.000) 1.832 1.683 ( 8.217 0.000 0.000) 8.217 1.777 ( -4.521 0.000 0.000) 4.521 1.908 ( 3.185 0.000 0.000) 3.185 1.914 ( 3.715 0.000 0.000) 3.715 1.953 ( -0.691 0.000 0.000) 0.691 2.179 ( -3.631 0.000 0.000) 3.631 2.261 ( -3.539 0.000 0.000) 3.539 2.295 ( 2.690 0.000 0.000) 2.690 2.308 ( -5.303 0.000 0.000) 5.303 2.337 ( -2.529 0.000 0.000) 2.529 2.549 ( -4.361 0.000 0.000) 4.361 2.555 ( -0.565 0.000 0.000) 0.565 2.559 ( -1.407 0.000 0.000) 1.407 2.881 ( 1.731 0.000 0.000) 1.731 2.918 ( -0.769 0.000 0.000) 0.769 4.526 ( 0.230 0.000 0.000) 0.230 4.617 ( -1.743 0.000 0.000) 1.743 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 6.537 0.000 0.000) 6.537 0.906 ( -6.618 0.000 0.000) 6.618 0.990 ( 9.910 0.000 0.000) 9.910 1.157 ( -7.060 0.000 0.000) 7.060 1.382 ( 4.303 0.000 0.000) 4.303 1.430 ( -0.933 0.000 0.000) 0.933 1.586 ( 7.098 0.000 0.000) 7.098 1.693 ( -4.313 0.000 0.000) 4.313 1.835 ( 7.085 0.000 0.000) 7.085 1.932 ( -1.924 0.000 0.000) 1.924 1.976 ( 2.824 0.000 0.000) 2.824 1.996 ( 2.953 0.000 0.000) 2.953 2.138 ( 0.762 0.000 0.000) 0.762 2.184 ( -2.519 0.000 0.000) 2.519 2.205 ( -5.049 0.000 0.000) 5.049 2.235 ( -6.069 0.000 0.000) 6.069 2.366 ( 4.437 0.000 0.000) 4.437 2.458 ( -4.881 0.000 0.000) 4.881 2.559 ( 0.838 0.000 0.000) 0.838 2.567 ( 0.435 0.000 0.000) 0.435 2.899 ( 0.337 0.000 0.000) 0.337 2.905 ( -0.452 0.000 0.000) 0.452 4.543 ( 1.454 0.000 0.000) 1.454 4.579 ( -2.101 0.000 0.000) 2.101 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 0.000 13.185 0.000) 13.185 0.286 ( 0.000 15.484 0.000) 15.484 0.430 ( 0.000 22.482 0.000) 22.482 0.716 ( 0.000 -2.019 0.000) 2.019 1.075 ( 0.000 -13.271 0.000) 13.271 1.376 ( 0.000 -6.535 0.000) 6.535 1.539 ( 0.000 10.369 0.000) 10.369 1.632 ( 0.000 -0.362 0.000) 0.362 1.738 ( 0.000 -6.262 0.000) 6.262 1.773 ( 0.000 0.282 0.000) 0.282 2.056 ( 0.000 4.248 0.000) 4.248 2.122 ( 0.000 2.131 0.000) 2.131 2.205 ( 0.000 -0.929 0.000) 0.929 2.254 ( 0.000 -1.991 0.000) 1.991 2.264 ( 0.000 -3.421 0.000) 3.421 2.374 ( 0.000 -4.726 0.000) 4.726 2.512 ( 0.000 3.731 0.000) 3.731 2.527 ( 0.000 3.347 0.000) 3.347 2.676 ( 0.000 -1.293 0.000) 1.293 2.731 ( 0.000 -2.776 0.000) 2.776 2.780 ( 0.000 1.483 0.000) 1.483 2.802 ( 0.000 0.928 0.000) 0.928 4.564 ( 0.000 1.040 0.000) 1.040 4.644 ( 0.000 -0.959 0.000) 0.959 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.11 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 9.553 9.282 0.000) 13.319 0.394 ( 9.459 11.130 0.000) 14.607 0.567 ( 11.320 11.801 0.000) 16.353 0.775 ( 8.281 2.074 0.000) 8.536 1.106 ( 3.001 -12.546 0.000) 12.900 1.373 ( -0.588 -8.026 0.000) 8.047 1.562 ( 2.263 9.746 0.000) 10.005 1.577 ( -3.706 1.487 0.000) 3.993 1.794 ( 2.051 0.280 0.000) 2.070 1.801 ( 3.880 -3.410 0.000) 5.166 1.981 ( -5.749 2.624 0.000) 6.319 2.092 ( -4.251 2.667 0.000) 5.019 2.153 ( 1.947 -0.492 0.000) 2.008 2.244 ( -0.957 -2.216 0.000) 2.414 2.251 ( -1.264 -3.310 0.000) 3.543 2.369 ( -1.592 -3.330 0.000) 3.691 2.508 ( -1.950 3.598 0.000) 4.092 2.644 ( 1.684 1.840 0.000) 2.495 2.660 ( -1.616 -1.213 0.000) 2.021 2.687 ( 1.507 -1.926 0.000) 2.446 2.783 ( 0.158 0.494 0.000) 0.519 2.851 ( 2.532 -3.023 0.000) 3.944 4.557 ( -0.664 1.086 0.000) 1.273 4.642 ( -0.237 -1.021 0.000) 1.049 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.22 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 9.148 6.262 0.000) 11.086 0.603 ( 11.477 7.024 0.000) 13.456 0.818 ( 13.359 2.593 0.000) 13.609 0.986 ( 11.237 -1.372 0.000) 11.320 1.174 ( 3.441 -9.932 0.000) 10.511 1.365 ( 0.297 -8.473 0.000) 8.478 1.512 ( -2.688 6.166 0.000) 6.726 1.620 ( 3.594 7.252 0.000) 8.094 1.847 ( 3.287 0.243 0.000) 3.296 1.857 ( -0.378 -3.549 0.000) 3.569 1.869 ( -3.371 3.137 0.000) 4.605 2.031 ( -2.425 2.857 0.000) 3.747 2.193 ( 1.977 -4.687 0.000) 5.087 2.204 ( -2.886 -3.188 0.000) 4.300 2.240 ( 0.333 -2.290 0.000) 2.315 2.340 ( -1.537 -3.328 0.000) 3.666 2.453 ( -3.637 4.190 0.000) 5.548 2.589 ( -3.122 3.076 0.000) 4.383 2.614 ( -3.139 -1.056 0.000) 3.312 2.708 ( -1.560 4.400 0.000) 4.669 2.826 ( 3.264 -0.571 0.000) 3.314 2.877 ( 0.424 -4.633 0.000) 4.653 4.543 ( -0.693 1.163 0.000) 1.354 4.633 ( -0.799 -1.055 0.000) 1.323 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 7.476 6.276 0.000) 9.761 0.823 ( 10.942 4.772 0.000) 11.937 1.008 ( 3.876 2.637 0.000) 4.688 1.178 ( 8.894 -5.440 0.000) 10.426 1.213 ( -0.068 -4.899 0.000) 4.899 1.387 ( 1.793 -4.587 0.000) 4.925 1.502 ( 2.246 3.854 0.000) 4.461 1.699 ( 4.582 2.062 0.000) 5.025 1.725 ( -7.199 -4.720 0.000) 8.608 1.907 ( 2.100 -0.967 0.000) 2.312 1.933 ( 4.427 2.583 0.000) 5.125 1.997 ( -1.037 3.387 0.000) 3.542 2.150 ( -1.950 -1.245 0.000) 2.314 2.211 ( -0.638 -3.788 0.000) 3.842 2.268 ( 2.390 -2.060 0.000) 3.155 2.290 ( -3.616 -4.920 0.000) 6.106 2.371 ( -4.521 4.624 0.000) 6.467 2.540 ( -4.373 -0.992 0.000) 4.485 2.554 ( -0.198 4.022 0.000) 4.027 2.670 ( -1.970 6.298 0.000) 6.599 2.864 ( 0.546 -2.582 0.000) 2.639 2.885 ( 0.704 -2.602 0.000) 2.695 4.536 ( 0.104 1.045 0.000) 1.051 4.610 ( -1.502 -0.771 0.000) 1.688 ======================= Grid point 13 (10/90) ======================= q-point: ( 0.44 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 6.996 7.250 0.000) 10.075 0.974 ( -5.426 6.670 0.000) 8.598 1.019 ( 8.976 2.935 0.000) 9.443 1.160 ( -5.290 0.095 0.000) 5.291 1.326 ( 6.274 -5.114 0.000) 8.094 1.411 ( -1.310 -1.453 0.000) 1.956 1.565 ( 3.218 -2.415 0.000) 4.024 1.618 ( -3.205 -7.533 0.000) 8.187 1.798 ( 5.458 -2.840 0.000) 6.152 1.893 ( -3.597 -4.052 0.000) 5.418 1.995 ( 1.098 1.474 0.000) 1.838 2.006 ( 1.600 1.227 0.000) 2.016 2.165 ( 3.529 3.156 0.000) 4.734 2.179 ( -0.763 -0.566 0.000) 0.950 2.218 ( -3.561 -1.558 0.000) 3.887 2.255 ( -4.838 3.888 0.000) 6.206 2.356 ( 4.035 -0.879 0.000) 4.129 2.448 ( -4.983 -1.111 0.000) 5.106 2.578 ( 2.324 3.270 0.000) 4.012 2.628 ( -2.497 4.682 0.000) 5.306 2.874 ( 0.751 -2.629 0.000) 2.734 2.888 ( -0.476 -1.730 0.000) 1.795 4.548 ( 1.156 0.592 0.000) 1.299 4.578 ( -1.737 -0.127 0.000) 1.741 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.000 10.083 0.000) 10.083 0.562 ( 0.000 14.770 0.000) 14.770 0.613 ( 0.000 -5.092 0.000) 5.092 0.825 ( 0.000 -14.033 0.000) 14.033 0.855 ( 0.000 19.360 0.000) 19.360 1.178 ( 0.000 -14.960 0.000) 14.960 1.628 ( 0.000 0.218 0.000) 0.218 1.652 ( 0.000 -2.808 0.000) 2.808 1.696 ( 0.000 6.430 0.000) 6.430 1.767 ( 0.000 -1.557 0.000) 1.557 2.124 ( 0.000 3.051 0.000) 3.051 2.161 ( 0.000 -0.070 0.000) 0.070 2.199 ( 0.000 2.360 0.000) 2.360 2.212 ( 0.000 -1.630 0.000) 1.630 2.215 ( 0.000 -1.696 0.000) 1.696 2.280 ( 0.000 -5.270 0.000) 5.270 2.589 ( 0.000 4.465 0.000) 4.465 2.590 ( 0.000 3.273 0.000) 3.273 2.642 ( 0.000 -2.412 0.000) 2.412 2.668 ( 0.000 -4.036 0.000) 4.036 2.805 ( 0.000 0.980 0.000) 0.980 2.812 ( 0.000 0.164 0.000) 0.164 4.590 ( 0.000 1.651 0.000) 1.651 4.620 ( 0.000 -1.600 0.000) 1.600 ======================= Grid point 19 (12/90) ======================= q-point: ( 0.11 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 7.208 9.563 0.000) 11.975 0.623 ( 5.880 13.344 0.000) 14.582 0.674 ( 6.133 -3.186 0.000) 6.911 0.868 ( 4.232 -13.352 0.000) 14.007 0.891 ( 3.774 13.570 0.000) 14.085 1.160 ( -1.159 -14.290 0.000) 14.337 1.634 ( 1.448 4.368 0.000) 4.602 1.713 ( 1.596 6.381 0.000) 6.577 1.721 ( 4.759 -4.847 0.000) 6.793 1.786 ( 1.874 -1.729 0.000) 2.549 2.046 ( -6.252 3.612 0.000) 7.220 2.097 ( -4.619 -1.768 0.000) 4.946 2.191 ( -0.724 4.027 0.000) 4.092 2.199 ( -1.353 -1.441 0.000) 1.977 2.205 ( -0.868 -1.867 0.000) 2.059 2.279 ( -0.904 -5.443 0.000) 5.517 2.574 ( -1.604 3.401 0.000) 3.761 2.627 ( -1.511 -2.392 0.000) 2.830 2.670 ( 5.433 0.926 0.000) 5.511 2.679 ( 1.339 0.039 0.000) 1.339 2.794 ( -0.745 0.810 0.000) 1.101 2.814 ( -0.106 -1.437 0.000) 1.441 4.584 ( -0.544 1.739 0.000) 1.822 4.617 ( -0.373 -1.714 0.000) 1.754 ======================= Grid point 20 (13/90) ======================= q-point: ( 0.22 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 8.125 9.394 0.000) 12.420 0.770 ( 8.687 10.646 0.000) 13.741 0.834 ( 9.570 -3.339 0.000) 10.136 0.975 ( 6.285 -11.457 0.000) 13.067 0.998 ( 6.967 5.196 0.000) 8.692 1.167 ( 2.569 -11.651 0.000) 11.931 1.646 ( -1.513 7.421 0.000) 7.573 1.747 ( 1.520 6.158 0.000) 6.343 1.766 ( -2.211 -5.762 0.000) 6.172 1.830 ( 2.310 -2.670 0.000) 3.530 1.956 ( -1.004 5.344 0.000) 5.438 2.041 ( -0.700 -2.979 0.000) 3.060 2.167 ( -1.202 2.480 0.000) 2.756 2.168 ( -1.468 -0.238 0.000) 1.487 2.193 ( 0.041 -2.519 0.000) 2.520 2.246 ( -2.308 -5.447 0.000) 5.916 2.527 ( -3.190 3.695 0.000) 4.881 2.583 ( -3.050 -2.366 0.000) 3.860 2.675 ( -0.927 5.267 0.000) 5.348 2.761 ( 1.829 -1.355 0.000) 2.277 2.787 ( 0.162 -1.120 0.000) 1.132 2.815 ( 0.961 -1.624 0.000) 1.887 4.571 ( -0.678 1.861 0.000) 1.980 4.606 ( -0.714 -1.811 0.000) 1.947 ======================= Grid point 21 (14/90) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 7.493 8.945 0.000) 11.669 0.942 ( 8.608 7.807 0.000) 11.621 1.005 ( 7.214 -6.113 0.000) 9.456 1.091 ( 5.043 -7.996 0.000) 9.454 1.140 ( 7.095 4.517 0.000) 8.411 1.266 ( 7.112 -7.663 0.000) 10.455 1.574 ( -4.723 3.601 0.000) 5.939 1.640 ( -9.033 -4.063 0.000) 9.905 1.762 ( 0.148 4.656 0.000) 4.658 1.852 ( -0.566 -4.629 0.000) 4.663 1.995 ( 2.915 3.795 0.000) 4.786 2.041 ( -0.329 0.170 0.000) 0.370 2.160 ( 0.301 -0.664 0.000) 0.729 2.165 ( 1.735 2.510 0.000) 3.051 2.201 ( -1.773 -4.166 0.000) 4.528 2.220 ( 2.798 -3.088 0.000) 4.167 2.452 ( -4.523 3.939 0.000) 5.998 2.510 ( -4.426 -2.406 0.000) 5.037 2.654 ( -0.762 6.107 0.000) 6.154 2.749 ( -2.067 -1.065 0.000) 2.325 2.798 ( 1.042 -0.437 0.000) 1.130 2.844 ( 0.981 -2.590 0.000) 2.769 4.561 ( -0.289 1.598 0.000) 1.624 4.590 ( -0.911 -1.431 0.000) 1.697 ======================= Grid point 22 (15/90) ======================= q-point: ( 0.44 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 6.511 7.445 0.000) 9.890 1.077 ( -0.833 0.708 0.000) 1.093 1.086 ( 5.747 3.961 0.000) 6.980 1.145 ( -0.005 -2.100 0.000) 2.100 1.274 ( 7.587 3.187 0.000) 8.230 1.399 ( 3.964 -2.058 0.000) 4.466 1.458 ( -7.485 -6.278 0.000) 9.769 1.498 ( -3.367 -4.594 0.000) 5.695 1.770 ( 1.184 0.350 0.000) 1.235 1.813 ( -2.823 -3.971 0.000) 4.873 2.020 ( 0.003 1.212 0.000) 1.212 2.028 ( -0.790 0.570 0.000) 0.974 2.170 ( 1.048 0.020 0.000) 1.048 2.187 ( -0.421 -1.623 0.000) 1.677 2.233 ( 4.703 3.775 0.000) 6.031 2.287 ( 2.498 -1.479 0.000) 2.903 2.365 ( -2.991 2.621 0.000) 3.977 2.416 ( -5.017 -2.427 0.000) 5.573 2.659 ( 1.354 4.708 0.000) 4.899 2.700 ( -2.624 1.716 0.000) 3.136 2.823 ( 1.393 -1.674 0.000) 2.177 2.845 ( -0.705 -2.741 0.000) 2.830 4.561 ( 0.320 0.739 0.000) 0.805 4.573 ( -0.795 -0.453 0.000) 0.915 ======================= Grid point 45 (16/90) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 0.000 0.000 13.910) 13.910 0.313 ( 0.000 0.000 14.920) 14.920 0.550 ( 0.000 0.000 25.983) 25.983 0.609 ( 0.000 0.000 2.567) 2.567 1.254 ( 0.000 0.000 -6.764) 6.764 1.305 ( 0.000 0.000 3.036) 3.036 1.530 ( 0.000 0.000 5.041) 5.041 1.657 ( 0.000 0.000 2.151) 2.151 1.803 ( 0.000 0.000 3.135) 3.135 1.854 ( 0.000 0.000 3.141) 3.141 1.983 ( 0.000 0.000 -2.162) 2.162 2.019 ( 0.000 0.000 2.341) 2.341 2.107 ( 0.000 0.000 0.500) 0.500 2.288 ( 0.000 0.000 -1.794) 1.794 2.310 ( 0.000 0.000 3.313) 3.313 2.380 ( 0.000 0.000 -3.938) 3.938 2.470 ( 0.000 0.000 0.981) 0.981 2.540 ( 0.000 0.000 3.376) 3.376 2.551 ( 0.000 0.000 -1.883) 1.883 2.754 ( 0.000 0.000 -0.950) 0.950 2.772 ( 0.000 0.000 -1.375) 1.375 3.418 ( 0.000 0.000 -2.613) 2.613 4.551 ( 0.000 0.000 -0.277) 0.277 4.649 ( 0.000 0.000 -0.371) 0.371 ======================= Grid point 46 (17/90) ======================= q-point: ( 0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 7.788 0.000 9.473) 12.263 0.407 ( 7.580 0.000 10.156) 12.672 0.686 ( 12.017 0.000 19.483) 22.891 0.729 ( 11.289 0.000 1.147) 11.347 1.296 ( 3.039 0.000 -6.715) 7.370 1.315 ( 0.861 0.000 3.090) 3.208 1.542 ( 1.393 0.000 4.968) 5.160 1.591 ( -5.446 0.000 1.983) 5.796 1.782 ( -1.383 0.000 0.478) 1.464 1.887 ( 2.268 0.000 4.569) 5.101 1.964 ( -1.825 0.000 -1.302) 2.242 2.048 ( -1.469 0.000 0.714) 1.633 2.155 ( 6.656 0.000 0.235) 6.660 2.276 ( -0.969 0.000 -0.531) 1.105 2.308 ( -0.430 0.000 2.581) 2.617 2.374 ( -5.676 0.000 -0.801) 5.733 2.453 ( 3.536 0.000 -5.656) 6.670 2.523 ( -1.419 0.000 1.462) 2.038 2.619 ( 2.370 0.000 -0.313) 2.391 2.763 ( 1.675 0.000 -0.968) 1.934 2.788 ( 1.192 0.000 -0.722) 1.393 3.130 ( -17.616 0.000 8.307) 19.477 4.543 ( -0.728 0.000 -0.292) 0.784 4.647 ( -0.260 0.000 -0.446) 0.516 ======================= Grid point 47 (18/90) ======================= q-point: ( 0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 10.026 0.000 2.875) 10.430 0.554 ( 7.008 0.000 5.398) 8.846 0.942 ( 12.824 0.000 12.287) 17.760 0.985 ( 13.672 0.000 -1.116) 13.718 1.329 ( 0.270 0.000 3.566) 3.576 1.334 ( 0.039 0.000 -5.738) 5.738 1.490 ( -3.030 0.000 1.260) 3.282 1.607 ( 5.041 0.000 4.875) 7.013 1.763 ( -0.405 0.000 -2.607) 2.638 1.876 ( -3.594 0.000 -0.865) 3.696 1.963 ( 2.150 0.000 5.492) 5.897 1.997 ( -3.000 0.000 0.532) 3.047 2.243 ( -2.902 0.000 -0.057) 2.902 2.280 ( 4.679 0.000 -0.207) 4.683 2.293 ( -0.269 0.000 1.846) 1.865 2.305 ( -1.448 0.000 -0.385) 1.499 2.447 ( -3.012 0.000 3.091) 4.316 2.510 ( -0.196 0.000 -5.146) 5.150 2.608 ( -2.502 0.000 0.250) 2.514 2.756 ( -6.858 0.000 5.615) 8.863 2.823 ( 3.636 0.000 -0.573) 3.681 2.910 ( -3.604 0.000 -1.251) 3.815 4.528 ( -0.712 0.000 -0.335) 0.787 4.637 ( -0.899 0.000 -0.566) 1.062 ======================= Grid point 48 (19/90) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 4.721 0.000 1.808) 5.056 0.732 ( 7.477 0.000 -2.522) 7.891 1.106 ( 2.467 0.000 9.620) 9.931 1.220 ( 9.882 0.000 -2.227) 10.130 1.311 ( -2.428 0.000 4.734) 5.321 1.345 ( 3.434 0.000 -4.931) 6.009 1.486 ( 2.047 0.000 1.181) 2.363 1.734 ( 7.508 0.000 3.736) 8.386 1.743 ( -3.003 0.000 -3.167) 4.364 1.834 ( 1.370 0.000 -2.519) 2.867 1.953 ( -0.971 0.000 0.114) 0.978 2.002 ( 1.416 0.000 3.412) 3.694 2.184 ( -2.560 0.000 1.005) 2.750 2.270 ( -2.834 0.000 1.227) 3.088 2.290 ( -3.565 0.000 -0.720) 3.637 2.318 ( 2.554 0.000 1.422) 2.923 2.368 ( -5.325 0.000 1.661) 5.578 2.527 ( 2.158 0.000 -1.188) 2.463 2.562 ( -1.462 0.000 0.465) 1.534 2.599 ( -7.344 0.000 3.016) 7.939 2.880 ( 2.025 0.000 -0.010) 2.025 2.897 ( 0.221 0.000 -1.646) 1.660 4.522 ( 0.186 0.000 -0.404) 0.445 4.611 ( -1.742 0.000 -0.613) 1.847 ======================= Grid point 49 (20/90) ======================= q-point: ( 0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 3.697 0.000 -2.133) 4.269 0.801 ( -0.740 0.000 -5.517) 5.566 1.139 ( 3.646 0.000 9.261) 9.952 1.235 ( -5.092 0.000 6.660) 8.384 1.356 ( 4.220 0.000 -2.390) 4.850 1.395 ( 0.126 0.000 -3.183) 3.185 1.571 ( 5.738 0.000 -0.760) 5.789 1.668 ( -4.283 0.000 -2.156) 4.795 1.867 ( 5.196 0.000 2.216) 5.648 1.897 ( 2.773 0.000 -2.637) 3.826 1.972 ( 2.582 0.000 -0.619) 2.655 2.002 ( -1.050 0.000 -0.580) 1.199 2.176 ( 1.761 0.000 3.866) 4.248 2.190 ( -4.903 0.000 -1.006) 5.005 2.191 ( -3.772 0.000 0.782) 3.852 2.258 ( -5.323 0.000 2.118) 5.729 2.386 ( 4.297 0.000 1.314) 4.494 2.479 ( -5.301 0.000 1.406) 5.484 2.559 ( 0.664 0.000 0.299) 0.728 2.562 ( 0.789 0.000 -0.138) 0.801 2.902 ( 0.221 0.000 -0.109) 0.246 2.902 ( 0.354 0.000 0.346) 0.495 4.537 ( 1.405 0.000 -0.491) 1.488 4.572 ( -2.064 0.000 -0.574) 2.142 ======================= Grid point 54 (21/90) ======================= q-point: ( 0.00 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 6.880 9.774) 11.953 0.385 ( 0.000 8.380 10.432) 13.381 0.681 ( 0.000 3.415 2.485) 4.224 0.717 ( 0.000 14.045 17.367) 22.335 1.049 ( 0.000 -13.174 -2.395) 13.390 1.394 ( 0.000 -0.532 1.853) 1.928 1.589 ( 0.000 6.883 4.011) 7.966 1.649 ( 0.000 -0.783 1.775) 1.940 1.763 ( 0.000 -7.155 2.517) 7.585 1.804 ( 0.000 -0.053 2.822) 2.822 2.064 ( 0.000 2.816 1.087) 3.019 2.074 ( 0.000 3.862 -5.022) 6.335 2.135 ( 0.000 3.024 -0.880) 3.149 2.239 ( 0.000 -3.452 -2.181) 4.083 2.298 ( 0.000 -0.942 3.489) 3.614 2.396 ( 0.000 -1.138 1.002) 1.516 2.486 ( 0.000 2.888 -1.316) 3.174 2.553 ( 0.000 1.809 1.860) 2.594 2.564 ( 0.000 1.109 -3.185) 3.373 2.770 ( 0.000 1.427 -0.939) 1.709 2.782 ( 0.000 0.867 -1.266) 1.534 3.051 ( 0.000 -20.964 11.555) 23.938 4.560 ( 0.000 0.913 -0.396) 0.995 4.639 ( 0.000 -1.104 -0.523) 1.221 ======================= Grid point 55 (22/90) ======================= q-point: ( 0.11 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 5.943 5.203 5.753) 9.772 0.461 ( 6.899 6.932 8.667) 13.068 0.730 ( 5.917 1.670 3.365) 7.008 0.829 ( 9.765 9.733 13.271) 19.137 1.096 ( 4.128 -12.245 -1.216) 12.980 1.394 ( -0.194 -1.688 2.027) 2.645 1.569 ( -3.570 0.378 1.587) 3.925 1.619 ( 0.612 6.687 2.921) 7.323 1.774 ( 0.504 -1.770 0.097) 1.842 1.872 ( 5.141 -2.109 4.821) 7.357 1.967 ( -5.506 2.397 -1.441) 6.176 2.083 ( -2.632 2.073 -0.387) 3.372 2.142 ( 1.988 -0.929 -0.122) 2.198 2.237 ( -0.425 -3.184 -1.249) 3.447 2.290 ( -0.907 -1.473 3.348) 3.768 2.382 ( -2.428 -1.111 1.194) 2.925 2.513 ( 1.477 3.340 -5.338) 6.468 2.522 ( -1.020 3.288 0.659) 3.505 2.633 ( 3.792 0.710 -0.915) 3.965 2.768 ( 0.591 0.517 -0.500) 0.931 2.790 ( 0.328 0.045 -0.206) 0.390 2.956 ( -7.660 -12.922 7.912) 16.978 4.553 ( -0.660 0.986 -0.407) 1.254 4.636 ( -0.264 -1.123 -0.552) 1.279 ======================= Grid point 56 (23/90) ======================= q-point: ( 0.22 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 8.300 4.193 1.096) 9.364 0.618 ( 8.811 5.239 4.685) 11.270 0.908 ( 11.493 -2.846 1.132) 11.895 1.026 ( 9.107 3.461 8.741) 13.089 1.184 ( 4.443 -10.028 0.439) 10.977 1.384 ( -0.937 -2.780 1.915) 3.504 1.500 ( -2.644 3.880 -0.264) 4.703 1.662 ( 3.340 5.373 2.941) 6.976 1.786 ( 1.119 0.945 -2.397) 2.809 1.858 ( -6.071 -0.712 -0.633) 6.145 1.960 ( 3.686 -0.028 5.766) 6.844 2.031 ( -2.464 2.801 0.113) 3.732 2.170 ( 0.592 -4.680 -0.309) 4.727 2.229 ( -0.124 -3.356 0.448) 3.388 2.270 ( -0.632 -2.130 2.550) 3.382 2.337 ( -2.254 -1.620 -0.027) 2.775 2.460 ( -3.681 2.362 0.304) 4.384 2.549 ( 0.773 4.724 -1.694) 5.078 2.652 ( -1.407 2.797 0.249) 3.141 2.742 ( -6.226 -1.405 3.791) 7.424 2.817 ( 3.525 -0.913 -0.829) 3.734 2.857 ( -1.003 -4.465 -1.543) 4.830 4.539 ( -0.678 1.111 -0.386) 1.358 4.627 ( -0.805 -1.071 -0.587) 1.463 ======================= Grid point 57 (24/90) ======================= q-point: ( 0.33 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 6.301 5.650 0.004) 8.463 0.787 ( 7.852 5.119 -0.883) 9.415 1.124 ( 7.021 -0.753 6.376) 9.515 1.150 ( 6.195 -2.692 -0.189) 6.757 1.253 ( 2.190 -5.886 2.784) 6.869 1.357 ( -1.183 -1.967 -1.032) 2.516 1.489 ( 1.655 2.113 -0.815) 2.806 1.715 ( -4.457 -4.082 -0.467) 6.062 1.756 ( 2.297 2.207 3.609) 4.814 1.831 ( 3.475 1.273 -3.897) 5.374 1.992 ( -1.441 3.097 -0.309) 3.430 2.014 ( 1.579 0.795 4.096) 4.461 2.159 ( -0.704 -1.403 1.336) 2.062 2.227 ( -1.047 -3.381 1.090) 3.703 2.274 ( -4.138 -3.591 -0.845) 5.544 2.287 ( 2.255 -2.468 1.225) 3.561 2.384 ( -3.926 3.318 1.037) 5.244 2.556 ( -0.343 2.926 1.366) 3.247 2.584 ( -5.204 -0.286 2.501) 5.780 2.648 ( -1.858 5.597 -2.090) 6.257 2.860 ( 0.733 -3.028 -0.394) 3.140 2.872 ( 1.805 -1.494 -0.665) 2.435 4.532 ( 0.097 1.065 -0.380) 1.135 4.604 ( -1.471 -0.716 -0.562) 1.730 ======================= Grid point 58 (25/90) ======================= q-point: ( 0.44 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 4.821 7.904 -2.136) 9.502 0.878 ( 0.476 7.451 -4.293) 8.612 1.162 ( 2.276 2.119 8.510) 9.061 1.231 ( -3.552 -0.677 6.153) 7.136 1.309 ( 6.127 -4.240 -2.116) 7.746 1.366 ( 0.483 -2.703 -3.413) 4.380 1.535 ( 2.364 -3.753 -2.147) 4.928 1.597 ( -4.990 -6.660 -1.255) 8.417 1.848 ( 4.622 -1.660 3.083) 5.799 1.894 ( 1.292 -0.636 -0.597) 1.559 1.975 ( 0.452 0.505 -1.832) 1.953 2.014 ( -1.324 0.579 0.885) 1.694 2.157 ( -0.975 -0.873 -0.510) 1.404 2.180 ( -2.662 0.377 -0.305) 2.706 2.225 ( 1.461 1.930 2.364) 3.383 2.293 ( -3.784 2.531 2.598) 5.242 2.367 ( 3.949 -1.416 0.681) 4.250 2.462 ( -5.558 -1.631 0.861) 5.856 2.584 ( 1.808 3.460 0.735) 3.973 2.621 ( -1.610 4.484 -0.448) 4.785 2.877 ( 0.892 -2.354 0.375) 2.545 2.888 ( -0.066 -1.636 0.169) 1.646 4.544 ( 1.124 0.664 -0.417) 1.370 4.572 ( -1.693 -0.041 -0.489) 1.762 ======================= Grid point 63 (26/90) ======================= q-point: ( 0.00 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 8.174 1.201) 8.262 0.532 ( 0.000 6.363 5.759) 8.582 0.691 ( 0.000 0.100 4.625) 4.626 0.814 ( 0.000 -11.894 -0.250) 11.897 1.013 ( 0.000 16.533 13.360) 21.256 1.279 ( 0.000 -11.482 8.408) 14.231 1.636 ( 0.000 -0.332 0.882) 0.942 1.654 ( 0.000 -2.609 0.753) 2.715 1.728 ( 0.000 5.538 2.479) 6.067 1.793 ( 0.000 -1.559 2.415) 2.874 2.091 ( 0.000 0.324 -2.237) 2.260 2.097 ( 0.000 -0.291 -3.618) 3.629 2.181 ( 0.000 1.611 -1.244) 2.035 2.198 ( 0.000 -0.925 -1.066) 1.411 2.294 ( 0.000 1.006 4.805) 4.909 2.341 ( 0.000 -3.645 4.546) 5.827 2.550 ( 0.000 2.636 -2.957) 3.962 2.575 ( 0.000 -0.260 -3.499) 3.509 2.621 ( 0.000 6.162 2.026) 6.487 2.773 ( 0.000 -9.499 5.693) 11.074 2.793 ( 0.000 0.808 -1.091) 1.357 2.799 ( 0.000 -0.958 -1.107) 1.464 4.583 ( 0.000 1.531 -0.635) 1.657 4.613 ( 0.000 -1.645 -0.713) 1.793 ======================= Grid point 64 (27/90) ======================= q-point: ( 0.11 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 4.600 7.588 0.294) 8.878 0.617 ( 5.953 6.163 3.587) 9.289 0.716 ( 3.491 0.124 1.490) 3.797 0.872 ( 4.835 -11.541 1.648) 12.620 1.044 ( 3.142 12.284 12.511) 17.813 1.263 ( -1.051 -10.846 8.483) 13.810 1.617 ( 0.160 4.415 -0.864) 4.501 1.703 ( 1.887 -4.011 -0.624) 4.477 1.757 ( 2.859 5.648 3.086) 7.042 1.834 ( 3.626 -2.523 3.788) 5.819 2.021 ( -5.175 2.880 -1.894) 6.217 2.072 ( -2.665 -2.645 -1.628) 4.092 2.156 ( -1.535 1.947 -1.314) 2.806 2.190 ( -0.680 -1.967 -1.044) 2.328 2.277 ( -1.751 0.766 4.392) 4.789 2.324 ( -1.993 -3.861 3.778) 5.757 2.577 ( 0.809 3.800 -2.228) 4.478 2.609 ( -0.291 3.580 1.119) 3.762 2.633 ( 4.828 0.572 -3.407) 5.937 2.738 ( -3.005 -7.053 4.111) 8.699 2.788 ( -0.324 0.494 -0.436) 0.734 2.802 ( -0.004 -1.629 -1.034) 1.929 4.578 ( -0.502 1.640 -0.597) 1.816 4.609 ( -0.336 -1.735 -0.679) 1.893 ======================= Grid point 65 (28/90) ======================= q-point: ( 0.22 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 9.177 7.349 -3.134) 12.167 0.746 ( 7.065 7.603 3.368) 10.911 0.838 ( 8.724 -3.467 -2.128) 9.626 0.974 ( 5.482 -11.474 2.064) 12.883 1.125 ( 4.858 6.356 10.065) 12.857 1.262 ( 1.210 -8.112 7.464) 11.090 1.617 ( -1.408 6.825 -2.021) 7.256 1.715 ( -1.324 -2.806 -1.859) 3.617 1.798 ( 1.062 3.708 1.656) 4.197 1.859 ( -2.343 -1.361 1.032) 2.899 1.979 ( 2.381 2.865 3.064) 4.824 2.046 ( 0.513 -2.905 1.127) 3.158 2.131 ( -0.759 1.839 -1.407) 2.437 2.181 ( -0.201 -2.392 -0.594) 2.472 2.236 ( -1.782 -0.668 3.190) 3.715 2.269 ( -3.385 -3.813 2.207) 5.556 2.540 ( -3.500 5.112 0.590) 6.224 2.612 ( -1.729 -0.501 1.979) 2.675 2.670 ( -1.946 1.009 0.108) 2.195 2.714 ( 1.580 -2.047 -4.283) 5.003 2.789 ( 0.576 -0.239 0.200) 0.655 2.808 ( 1.127 -1.490 -0.355) 1.902 4.566 ( -0.607 1.796 -0.488) 1.958 4.600 ( -0.647 -1.781 -0.580) 1.981 ======================= Grid point 66 (29/90) ======================= q-point: ( 0.33 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 7.809 9.908 -1.601) 12.717 0.893 ( 8.406 6.074 -0.008) 10.371 1.025 ( 9.579 -5.957 -1.666) 11.403 1.082 ( 5.610 -10.196 1.169) 11.696 1.219 ( 4.386 4.219 6.562) 8.949 1.297 ( 1.717 -3.886 3.263) 5.357 1.547 ( -5.115 3.494 -2.151) 6.557 1.622 ( -7.574 -5.010 -1.007) 9.137 1.807 ( 0.486 3.053 2.722) 4.119 1.848 ( 1.194 -0.692 -1.227) 1.847 2.023 ( 0.121 1.578 2.860) 3.269 2.046 ( -0.863 1.073 1.096) 1.760 2.142 ( 1.053 -0.500 -0.225) 1.187 2.178 ( 0.022 -2.887 -0.937) 3.036 2.214 ( -0.055 -0.113 2.049) 2.053 2.246 ( 2.073 -2.319 2.079) 3.741 2.459 ( -4.606 4.281 0.407) 6.301 2.530 ( -5.422 -3.295 1.477) 6.514 2.654 ( -0.253 4.996 -0.004) 5.002 2.717 ( -0.888 0.088 -2.631) 2.778 2.806 ( 1.241 -0.742 0.879) 1.692 2.838 ( 1.293 -2.354 -0.211) 2.694 4.557 ( -0.235 1.579 -0.369) 1.639 4.585 ( -0.840 -1.365 -0.448) 1.664 ======================= Grid point 67 (30/90) ======================= q-point: ( 0.44 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 5.282 9.121 -0.212) 10.542 1.027 ( 3.400 7.410 -2.438) 8.509 1.157 ( 3.724 -3.879 3.873) 6.627 1.185 ( 3.065 -4.585 2.713) 6.146 1.285 ( 3.242 2.797 0.924) 4.381 1.324 ( 1.417 -1.325 -4.779) 5.158 1.450 ( -4.179 -4.022 -2.530) 6.328 1.471 ( -6.467 -5.847 0.773) 8.752 1.834 ( 2.171 0.569 4.342) 4.888 1.864 ( -0.140 -2.221 3.211) 3.907 1.992 ( -1.176 1.241 -2.317) 2.879 2.013 ( -2.614 -0.795 -0.993) 2.907 2.158 ( 1.583 1.199 -0.565) 2.065 2.183 ( -0.393 -0.833 0.044) 0.922 2.264 ( 3.849 2.285 2.222) 4.998 2.301 ( 2.382 -1.592 1.108) 3.072 2.376 ( -2.803 2.413 0.967) 3.824 2.424 ( -5.218 -2.508 0.443) 5.806 2.661 ( 1.085 4.114 0.308) 4.266 2.690 ( -1.687 1.921 -0.703) 2.652 2.832 ( 1.235 -1.553 0.941) 2.196 2.848 ( -0.264 -2.424 0.435) 2.477 4.558 ( 0.329 0.771 -0.310) 0.894 4.569 ( -0.753 -0.387 -0.340) 0.913 ======================= Grid point 90 (31/90) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 0.000 12.143) 12.143 0.590 ( 0.000 0.000 10.533) 10.533 0.706 ( 0.000 0.000 8.164) 8.164 1.045 ( 0.000 0.000 21.551) 21.551 1.116 ( 0.000 0.000 -6.377) 6.377 1.385 ( 0.000 0.000 4.469) 4.469 1.596 ( 0.000 0.000 1.150) 1.150 1.727 ( 0.000 0.000 4.784) 4.784 1.884 ( 0.000 0.000 3.455) 3.455 1.922 ( 0.000 0.000 -2.848) 2.848 1.944 ( 0.000 0.000 5.339) 5.339 2.108 ( 0.000 0.000 6.374) 6.374 2.126 ( 0.000 0.000 1.459) 1.459 2.229 ( 0.000 0.000 -3.749) 3.749 2.288 ( 0.000 0.000 -5.056) 5.056 2.392 ( 0.000 0.000 3.782) 3.782 2.500 ( 0.000 0.000 1.836) 1.836 2.503 ( 0.000 0.000 -2.059) 2.059 2.609 ( 0.000 0.000 3.102) 3.102 2.727 ( 0.000 0.000 -1.572) 1.572 2.732 ( 0.000 0.000 -2.381) 2.381 3.338 ( 0.000 0.000 -5.203) 5.203 4.544 ( 0.000 0.000 -0.406) 0.406 4.639 ( 0.000 0.000 -0.606) 0.606 ======================= Grid point 91 (32/90) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 3.092 0.000 11.350) 11.763 0.621 ( 2.921 0.000 9.193) 9.646 0.788 ( 7.860 0.000 5.552) 9.623 1.056 ( 2.491 0.000 9.141) 9.474 1.193 ( 5.768 0.000 2.792) 6.408 1.396 ( 1.010 0.000 4.449) 4.563 1.595 ( -1.153 0.000 0.896) 1.461 1.672 ( -3.117 0.000 5.144) 6.014 1.809 ( -4.633 0.000 1.467) 4.860 1.900 ( -2.132 0.000 -2.243) 3.095 2.023 ( 4.648 0.000 6.215) 7.761 2.079 ( -2.614 0.000 2.087) 3.345 2.203 ( 6.317 0.000 4.506) 7.759 2.235 ( 0.589 0.000 -3.200) 3.254 2.330 ( 3.458 0.000 -6.047) 6.966 2.347 ( -6.209 0.000 -1.538) 6.397 2.389 ( -1.994 0.000 4.195) 4.644 2.574 ( -3.085 0.000 2.189) 3.782 2.619 ( 3.415 0.000 0.438) 3.443 2.739 ( 2.092 0.000 -1.185) 2.404 2.763 ( 2.642 0.000 -1.318) 2.952 3.185 ( -13.593 0.000 -1.486) 13.674 4.536 ( -0.774 0.000 -0.434) 0.888 4.635 ( -0.431 0.000 -0.710) 0.830 ======================= Grid point 92 (33/90) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 3.396 0.000 7.453) 8.190 0.683 ( 2.915 0.000 6.326) 6.966 0.975 ( 10.570 0.000 0.868) 10.606 1.142 ( 5.589 0.000 -0.940) 5.668 1.279 ( 2.087 0.000 6.788) 7.102 1.420 ( 1.205 0.000 4.717) 4.869 1.537 ( -2.252 0.000 3.657) 4.294 1.689 ( 3.899 0.000 2.955) 4.892 1.727 ( -3.649 0.000 -1.052) 3.798 1.845 ( -3.230 0.000 -1.751) 3.674 2.017 ( -3.391 0.000 1.561) 3.733 2.071 ( -0.579 0.000 3.907) 3.950 2.240 ( -0.970 0.000 -0.243) 1.000 2.275 ( 0.909 0.000 -1.237) 1.535 2.304 ( 2.277 0.000 1.725) 2.856 2.354 ( -1.847 0.000 2.826) 3.376 2.398 ( 3.554 0.000 -4.961) 6.103 2.504 ( -3.597 0.000 1.951) 4.092 2.624 ( -1.643 0.000 1.386) 2.150 2.814 ( 4.474 0.000 -0.128) 4.476 2.818 ( 2.300 0.000 0.638) 2.386 2.899 ( -13.897 0.000 0.089) 13.897 4.519 ( -0.797 0.000 -0.513) 0.947 4.621 ( -1.029 0.000 -0.890) 1.360 ======================= Grid point 93 (34/90) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.989 0.000 0.549) 1.132 0.715 ( 0.190 0.000 2.478) 2.485 1.169 ( 8.677 0.000 -2.275) 8.970 1.228 ( 2.410 0.000 -5.089) 5.631 1.305 ( 2.506 0.000 7.252) 7.673 1.429 ( -0.541 0.000 6.017) 6.041 1.537 ( 1.486 0.000 4.289) 4.539 1.669 ( -2.617 0.000 -3.519) 4.386 1.796 ( -0.994 0.000 -1.553) 1.844 1.797 ( 6.649 0.000 2.051) 6.958 1.962 ( -2.020 0.000 0.844) 2.190 2.027 ( -2.648 0.000 -0.681) 2.734 2.227 ( -0.913 0.000 2.349) 2.520 2.269 ( -5.197 0.000 -2.188) 5.639 2.316 ( 0.690 0.000 2.795) 2.879 2.326 ( 0.709 0.000 -0.305) 0.771 2.396 ( -3.575 0.000 1.776) 3.992 2.503 ( 2.443 0.000 -1.113) 2.684 2.591 ( -1.086 0.000 2.535) 2.758 2.655 ( -9.002 0.000 1.964) 9.213 2.876 ( 2.302 0.000 0.179) 2.309 2.886 ( 2.735 0.000 0.697) 2.822 4.511 ( 0.071 0.000 -0.629) 0.633 4.594 ( -1.738 0.000 -0.957) 1.984 ======================= Grid point 94 (35/90) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -0.722 0.000 -2.006) 2.132 0.705 ( -0.784 0.000 -3.832) 3.911 1.277 ( 3.005 0.000 -0.471) 3.042 1.287 ( 3.045 0.000 -3.353) 4.530 1.353 ( 1.656 0.000 3.280) 3.674 1.395 ( -2.756 0.000 7.381) 7.879 1.574 ( 2.086 0.000 1.276) 2.445 1.617 ( -2.498 0.000 -2.701) 3.679 1.833 ( 4.574 0.000 -3.471) 5.742 1.904 ( 1.906 0.000 1.451) 2.396 1.936 ( -0.311 0.000 -3.090) 3.106 1.980 ( -2.484 0.000 -0.969) 2.666 2.170 ( -2.244 0.000 -0.849) 2.399 2.197 ( -2.469 0.000 0.116) 2.472 2.290 ( -0.358 0.000 5.965) 5.976 2.325 ( -3.331 0.000 4.338) 5.469 2.391 ( 4.105 0.000 -0.893) 4.201 2.477 ( -4.535 0.000 -1.665) 4.832 2.585 ( 0.264 0.000 2.194) 2.210 2.586 ( 0.185 0.000 2.394) 2.401 2.911 ( 1.164 0.000 1.194) 1.668 2.918 ( 0.566 0.000 1.265) 1.386 4.524 ( 1.279 0.000 -0.765) 1.491 4.557 ( -1.967 0.000 -0.893) 2.160 ======================= Grid point 99 (36/90) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 0.518 10.267) 10.280 0.619 ( 0.000 5.204 11.630) 12.742 0.752 ( 0.000 4.058 6.803) 7.921 0.988 ( 0.000 -10.213 -3.152) 10.688 1.129 ( 0.000 8.553 19.215) 21.033 1.445 ( 0.000 3.094 2.695) 4.103 1.654 ( 0.000 6.130 1.556) 6.324 1.706 ( 0.000 -2.007 3.834) 4.327 1.854 ( 0.000 -8.023 6.423) 10.277 1.879 ( 0.000 -0.877 4.198) 4.289 1.975 ( 0.000 4.468 -4.706) 6.490 2.106 ( 0.000 -1.976 2.311) 3.040 2.140 ( 0.000 1.293 1.126) 1.715 2.191 ( 0.000 -1.220 -1.530) 1.957 2.352 ( 0.000 4.353 -4.809) 6.487 2.376 ( 0.000 -1.236 2.925) 3.175 2.507 ( 0.000 0.430 -1.890) 1.938 2.509 ( 0.000 0.431 2.852) 2.884 2.593 ( 0.000 -0.371 1.744) 1.784 2.746 ( 0.000 1.196 -2.047) 2.371 2.747 ( 0.000 1.567 -1.204) 1.976 3.153 ( 0.000 -16.325 -0.116) 16.326 4.549 ( 0.000 0.582 -0.598) 0.835 4.624 ( 0.000 -1.466 -0.839) 1.689 ======================= Grid point 100 (37/90) ======================= q-point: ( 0.11 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 1.118 0.211 8.886) 8.959 0.669 ( 3.968 4.597 10.741) 12.339 0.769 ( 2.467 -1.744 3.147) 4.362 1.059 ( 6.151 -5.330 -1.166) 8.222 1.181 ( 4.649 5.625 16.555) 18.092 1.443 ( -0.337 3.003 2.285) 3.788 1.634 ( -5.602 -2.466 4.722) 7.731 1.667 ( 1.259 5.755 1.318) 6.037 1.799 ( -2.580 -2.129 2.267) 4.041 1.918 ( -4.035 2.153 -3.189) 5.575 1.989 ( 6.210 -2.627 6.178) 9.145 2.095 ( -2.268 1.253 1.632) 3.062 2.157 ( 2.048 -4.248 0.726) 4.772 2.202 ( 0.533 -1.819 -0.899) 2.098 2.364 ( -0.798 -0.549 2.247) 2.447 2.385 ( -0.059 3.049 -2.482) 3.932 2.414 ( -1.236 4.794 -2.148) 5.396 2.543 ( -2.091 -1.658 1.131) 2.898 2.626 ( 3.388 0.072 0.344) 3.406 2.752 ( 1.123 1.284 -0.734) 1.857 2.772 ( 2.204 0.755 -0.935) 2.511 3.048 ( -9.779 -12.613 0.849) 15.982 4.542 ( -0.651 0.714 -0.593) 1.134 4.621 ( -0.325 -1.379 -0.876) 1.666 ======================= Grid point 101 (38/90) ======================= q-point: ( 0.22 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 3.357 -0.042 5.158) 6.154 0.752 ( 4.088 4.926 7.111) 9.568 0.873 ( 8.200 -6.573 -1.859) 10.672 1.182 ( 5.795 -3.187 -0.003) 6.613 1.276 ( 4.195 1.901 11.892) 12.752 1.427 ( -1.186 3.254 1.687) 3.852 1.539 ( -3.575 -1.376 4.696) 6.060 1.700 ( 1.707 2.804 0.135) 3.286 1.755 ( -1.201 0.469 -0.414) 1.355 1.840 ( -3.938 0.644 -1.079) 4.134 2.039 ( -2.337 2.098 1.020) 3.302 2.076 ( 0.952 0.365 4.532) 4.646 2.194 ( 1.726 -3.564 1.924) 4.402 2.212 ( 1.222 -4.086 -0.990) 4.379 2.323 ( -1.969 -1.141 1.767) 2.881 2.343 ( -2.762 0.074 0.607) 2.829 2.446 ( -0.546 2.010 -1.828) 2.771 2.515 ( 1.252 3.767 -1.610) 4.284 2.652 ( -0.563 1.739 0.689) 1.953 2.800 ( 2.989 -1.262 -0.548) 3.291 2.816 ( -2.906 -1.965 2.567) 4.347 2.834 ( -5.612 -4.433 -0.337) 7.159 4.528 ( -0.658 0.990 -0.576) 1.321 4.611 ( -0.812 -1.105 -0.916) 1.649 ======================= Grid point 102 (39/90) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 3.175 2.827 -0.141) 4.254 0.812 ( 1.756 6.629 1.830) 7.097 1.058 ( 9.910 -6.815 -4.131) 12.717 1.268 ( 2.683 -2.486 -0.557) 3.700 1.322 ( 1.304 2.080 7.530) 7.920 1.409 ( -0.945 -0.503 4.675) 4.796 1.496 ( -0.840 -2.784 2.480) 3.822 1.688 ( -3.990 -0.217 -2.282) 4.602 1.763 ( 1.353 -1.166 -2.284) 2.899 1.814 ( 3.156 1.337 1.369) 3.691 1.990 ( -2.525 2.697 0.231) 3.702 2.072 ( -0.965 3.826 1.317) 4.160 2.183 ( -2.353 -3.470 -0.557) 4.229 2.252 ( 0.151 -1.520 1.189) 1.936 2.276 ( -2.132 -3.862 2.375) 5.010 2.315 ( 1.108 -0.872 1.272) 1.899 2.409 ( -2.177 1.606 1.509) 3.097 2.551 ( -0.472 3.227 -3.764) 4.980 2.613 ( -4.041 0.111 1.963) 4.494 2.650 ( -3.062 1.582 2.378) 4.187 2.858 ( 2.435 -1.669 0.593) 3.011 2.877 ( 2.250 -1.036 1.114) 2.716 4.522 ( 0.072 1.126 -0.582) 1.270 4.589 ( -1.388 -0.565 -0.866) 1.731 ======================= Grid point 103 (40/90) ======================= q-point: ( 0.44 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 2.868 7.493 -3.564) 8.779 0.811 ( -1.722 8.990 -2.849) 9.587 1.228 ( 6.812 -4.009 -4.284) 8.991 1.286 ( -0.121 -1.400 -0.668) 1.556 1.351 ( 0.832 -0.374 4.888) 4.972 1.379 ( -1.851 -1.480 7.322) 7.695 1.506 ( 1.954 -6.378 -0.168) 6.673 1.581 ( -5.527 -3.616 -0.347) 6.614 1.829 ( 4.824 0.334 -3.830) 6.169 1.908 ( 5.329 -0.126 0.705) 5.377 1.927 ( -4.048 0.147 -2.690) 4.862 2.019 ( -4.925 1.798 -0.833) 5.308 2.150 ( 0.422 -0.624 0.712) 1.037 2.194 ( -3.205 -0.061 0.642) 3.270 2.304 ( 2.450 1.094 5.087) 5.751 2.354 ( -0.414 -0.228 2.801) 2.840 2.370 ( 1.252 0.519 0.186) 1.369 2.455 ( -5.543 -2.078 -1.836) 6.198 2.612 ( 1.227 3.184 1.923) 3.917 2.631 ( -0.612 3.509 1.565) 3.891 2.894 ( 1.275 -1.678 1.397) 2.528 2.904 ( 0.399 -1.491 1.428) 2.103 4.533 ( 1.044 0.859 -0.640) 1.496 4.559 ( -1.581 0.191 -0.749) 1.759 ======================= Grid point 108 (41/90) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 3.076 7.239) 7.866 0.682 ( 0.000 -0.705 8.293) 8.323 0.813 ( 0.000 1.897 7.300) 7.543 0.840 ( 0.000 -3.759 3.072) 4.854 1.316 ( 0.000 10.522 14.418) 17.849 1.452 ( 0.000 -3.081 6.543) 7.232 1.669 ( 0.000 -1.238 2.645) 2.921 1.707 ( 0.000 -6.218 5.150) 8.074 1.779 ( 0.000 6.174 2.281) 6.581 1.854 ( 0.000 -2.165 3.174) 3.842 2.028 ( 0.000 1.166 -3.139) 3.348 2.054 ( 0.000 -2.491 -1.297) 2.808 2.163 ( 0.000 1.146 -0.201) 1.164 2.180 ( 0.000 -0.654 -0.300) 0.720 2.373 ( 0.000 1.235 1.508) 1.949 2.399 ( 0.000 -0.156 -1.812) 1.818 2.507 ( 0.000 0.165 1.459) 1.468 2.513 ( 0.000 -0.027 -1.377) 1.377 2.653 ( 0.000 7.279 0.471) 7.294 2.762 ( 0.000 0.048 -1.878) 1.879 2.770 ( 0.000 0.900 -0.805) 1.208 2.863 ( 0.000 -13.659 2.180) 13.831 4.566 ( 0.000 1.217 -0.983) 1.564 4.593 ( 0.000 -1.747 -1.122) 2.076 ======================= Grid point 109 (42/90) ======================= q-point: ( 0.11 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.686 2.984 5.893) 6.641 0.694 ( 0.770 -4.461 3.399) 5.661 0.802 ( 2.609 7.540 7.307) 10.819 0.939 ( 5.904 -6.936 4.818) 10.304 1.322 ( 0.701 8.009 12.936) 15.231 1.444 ( -0.863 -4.252 7.542) 8.701 1.619 ( -2.390 3.042 1.546) 4.166 1.705 ( -0.634 -4.647 0.974) 4.790 1.814 ( 1.510 6.155 2.092) 6.673 1.909 ( 1.492 -3.641 2.122) 4.471 1.992 ( 0.102 2.843 0.300) 2.861 2.058 ( 0.849 -4.335 0.544) 4.451 2.137 ( -1.863 1.521 -0.318) 2.426 2.169 ( -0.771 -1.868 -0.575) 2.101 2.361 ( -2.212 0.942 3.098) 3.921 2.394 ( -2.242 -1.943 1.610) 3.376 2.503 ( 1.699 4.192 -3.562) 5.757 2.547 ( 2.305 0.111 -4.014) 4.630 2.647 ( -0.356 4.446 1.461) 4.693 2.771 ( 0.401 -0.661 -0.407) 0.874 2.781 ( 1.176 0.055 -0.469) 1.267 2.815 ( -4.223 -10.124 2.020) 11.154 4.561 ( -0.387 1.370 -0.913) 1.691 4.591 ( -0.234 -1.775 -1.060) 2.081 ======================= Grid point 110 (43/90) ======================= q-point: ( 0.22 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 4.989 3.521 1.309) 6.245 0.754 ( 5.788 -4.866 -2.235) 7.885 0.883 ( 5.170 7.729 6.677) 11.447 1.046 ( 5.086 -9.226 4.613) 11.501 1.342 ( 1.218 4.386 9.786) 10.793 1.425 ( -1.013 -4.127 7.580) 8.690 1.583 ( -2.295 6.040 -0.998) 6.538 1.686 ( -1.962 -4.629 -0.972) 5.121 1.800 ( -1.737 4.587 -1.387) 5.097 1.856 ( -3.496 -0.701 -1.025) 3.710 2.072 ( 4.623 1.313 4.796) 6.790 2.100 ( -0.948 2.702 1.573) 3.267 2.124 ( 4.068 -3.474 3.444) 6.362 2.159 ( -0.409 -2.495 -1.108) 2.761 2.297 ( -3.246 -0.539 2.401) 4.073 2.316 ( -4.750 -2.163 1.777) 5.514 2.515 ( -1.956 5.449 -3.048) 6.542 2.589 ( 1.699 1.369 -6.057) 6.438 2.651 ( -0.266 -1.057 0.996) 1.476 2.701 ( -4.356 -5.129 1.895) 6.991 2.800 ( 1.517 0.581 1.055) 1.937 2.815 ( 1.907 -0.757 1.211) 2.382 4.553 ( -0.428 1.623 -0.738) 1.834 4.584 ( -0.466 -1.694 -0.891) 1.970 ======================= Grid point 111 (44/90) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 7.351 6.323 -3.415) 10.280 0.892 ( 7.053 -1.859 -4.665) 8.658 0.999 ( 7.084 4.043 3.273) 8.789 1.141 ( 4.797 -9.070 3.845) 10.957 1.359 ( 0.001 1.895 6.044) 6.334 1.397 ( -2.132 -1.964 6.013) 6.675 1.506 ( -5.130 4.341 -1.462) 6.877 1.610 ( -5.438 -6.155 -0.203) 8.215 1.798 ( 1.610 2.721 -3.251) 4.535 1.827 ( 0.957 -0.295 -0.879) 1.332 2.052 ( -3.954 3.910 0.039) 5.561 2.114 ( -3.497 -1.193 1.829) 4.123 2.139 ( 0.560 0.222 1.162) 1.309 2.192 ( 2.035 -4.174 3.505) 5.818 2.254 ( 0.482 1.677 1.607) 2.372 2.292 ( 1.980 -1.775 2.412) 3.590 2.455 ( -3.391 3.351 -0.764) 4.829 2.527 ( -6.157 -4.108 -2.867) 7.937 2.654 ( 1.267 3.411 0.484) 3.671 2.686 ( 0.319 0.513 0.381) 0.714 2.834 ( 1.781 -0.301 1.742) 2.509 2.851 ( 1.612 -1.631 1.694) 2.851 4.547 ( -0.097 1.537 -0.553) 1.637 4.573 ( -0.653 -1.191 -0.672) 1.516 ======================= Grid point 112 (45/90) ======================= q-point: ( 0.44 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 5.585 9.165 -5.712) 12.158 0.978 ( 1.239 6.679 -4.687) 8.254 1.161 ( 8.735 -1.990 -1.758) 9.130 1.225 ( 3.419 -5.513 2.154) 6.836 1.313 ( -3.933 -2.328 3.641) 5.843 1.332 ( -5.546 -4.154 2.079) 7.234 1.443 ( 0.407 1.575 2.556) 3.030 1.504 ( -4.937 -4.243 2.182) 6.866 1.853 ( 4.065 2.006 -2.902) 5.383 1.889 ( 4.911 -1.666 -1.636) 5.438 1.952 ( -5.601 2.345 -0.964) 6.149 2.004 ( -6.378 -2.780 -0.610) 6.984 2.169 ( 2.153 2.384 1.819) 3.691 2.204 ( -0.854 -0.238 1.831) 2.035 2.301 ( 3.079 0.081 0.876) 3.202 2.329 ( 1.047 -1.628 1.986) 2.774 2.403 ( -1.662 1.369 1.853) 2.840 2.421 ( -4.005 -1.177 -0.557) 4.212 2.674 ( 0.866 2.859 0.976) 3.143 2.687 ( -0.339 1.808 0.634) 1.946 2.863 ( 1.045 -1.152 1.983) 2.520 2.871 ( 0.303 -1.727 1.856) 2.553 4.550 ( 0.354 0.861 -0.456) 1.037 4.560 ( -0.648 -0.215 -0.501) 0.847 ======================= Grid point 135 (46/90) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 0.000 5.167) 5.167 0.743 ( 0.000 0.000 3.324) 3.324 0.942 ( 0.000 0.000 12.760) 12.760 1.038 ( 0.000 0.000 1.138) 1.138 1.400 ( 0.000 0.000 12.402) 12.402 1.477 ( 0.000 0.000 4.175) 4.175 1.583 ( 0.000 0.000 -2.025) 2.025 1.808 ( 0.000 0.000 -6.048) 6.048 1.858 ( 0.000 0.000 7.614) 7.614 1.993 ( 0.000 0.000 4.857) 4.857 2.056 ( 0.000 0.000 4.777) 4.777 2.148 ( 0.000 0.000 -3.366) 3.366 2.178 ( 0.000 0.000 -5.316) 5.316 2.180 ( 0.000 0.000 4.474) 4.474 2.263 ( 0.000 0.000 7.979) 7.979 2.385 ( 0.000 0.000 -3.660) 3.660 2.536 ( 0.000 0.000 1.478) 1.478 2.537 ( 0.000 0.000 4.361) 4.361 2.659 ( 0.000 0.000 1.667) 1.667 2.680 ( 0.000 0.000 -2.596) 2.596 2.693 ( 0.000 0.000 -1.627) 1.627 3.206 ( 0.000 0.000 -7.572) 7.572 4.536 ( 0.000 0.000 -0.364) 0.364 4.626 ( 0.000 0.000 -0.614) 0.614 ======================= Grid point 136 (47/90) ======================= q-point: ( 0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 1.733 0.000 4.449) 4.775 0.794 ( 4.299 0.000 5.643) 7.094 0.969 ( 2.715 0.000 10.781) 11.118 1.022 ( -1.252 0.000 -0.977) 1.587 1.424 ( 1.475 0.000 9.034) 9.154 1.483 ( 0.642 0.000 3.762) 3.816 1.597 ( 1.760 0.000 -0.134) 1.765 1.778 ( -2.749 0.000 -4.261) 5.071 1.801 ( -4.578 0.000 7.357) 8.666 1.909 ( -5.049 0.000 2.954) 5.849 2.131 ( -3.220 0.000 2.208) 3.904 2.139 ( 3.705 0.000 1.717) 4.083 2.164 ( 1.172 0.000 -0.726) 1.379 2.214 ( 2.215 0.000 -3.766) 4.369 2.302 ( -4.815 0.000 -2.283) 5.328 2.325 ( 4.751 0.000 6.644) 8.168 2.467 ( -3.438 0.000 2.895) 4.495 2.595 ( -3.767 0.000 -0.242) 3.775 2.636 ( 3.550 0.000 1.037) 3.698 2.724 ( 3.774 0.000 -0.043) 3.774 2.747 ( 3.998 0.000 -0.200) 4.003 3.105 ( -9.604 0.000 -5.773) 11.205 4.527 ( -0.838 0.000 -0.394) 0.926 4.620 ( -0.618 0.000 -0.705) 0.937 ======================= Grid point 137 (48/90) ======================= q-point: ( 0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.556 0.000 2.965) 3.017 0.841 ( -1.365 0.000 9.399) 9.498 1.032 ( 3.429 0.000 -6.174) 7.062 1.044 ( 4.850 0.000 5.754) 7.525 1.420 ( -1.637 0.000 3.291) 3.676 1.496 ( 0.518 0.000 2.006) 2.072 1.651 ( 2.230 0.000 5.951) 6.355 1.715 ( -3.658 0.000 -0.107) 3.659 1.741 ( 0.238 0.000 3.041) 3.051 1.821 ( -3.712 0.000 -0.206) 3.718 2.059 ( -4.021 0.000 1.728) 4.377 2.092 ( -6.201 0.000 -1.430) 6.364 2.199 ( 2.873 0.000 -3.294) 4.371 2.246 ( 0.279 0.000 -4.115) 4.124 2.309 ( 2.089 0.000 3.619) 4.179 2.399 ( -2.590 0.000 1.565) 3.026 2.412 ( 3.897 0.000 4.062) 5.629 2.524 ( -3.305 0.000 0.144) 3.309 2.662 ( 0.026 0.000 2.129) 2.129 2.817 ( 1.330 0.000 -0.642) 1.477 2.823 ( 5.316 0.000 1.014) 5.412 2.886 ( -9.789 0.000 -1.326) 9.878 4.508 ( -0.910 0.000 -0.480) 1.028 4.602 ( -1.178 0.000 -0.868) 1.463 ======================= Grid point 138 (49/90) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -6.549 0.000 3.063) 7.230 0.751 ( -3.780 0.000 0.701) 3.845 1.127 ( 5.313 0.000 -3.927) 6.607 1.147 ( 5.272 0.000 0.482) 5.294 1.397 ( -0.039 0.000 1.963) 1.963 1.507 ( 0.944 0.000 0.046) 0.946 1.634 ( -4.733 0.000 1.198) 4.882 1.647 ( -1.319 0.000 4.998) 5.169 1.767 ( -1.968 0.000 -1.194) 2.302 1.817 ( 5.251 0.000 0.118) 5.252 1.978 ( -4.354 0.000 -0.396) 4.371 2.002 ( -2.365 0.000 -1.191) 2.648 2.210 ( -3.338 0.000 -1.389) 3.616 2.252 ( -0.057 0.000 -0.146) 0.157 2.283 ( -0.405 0.000 -2.254) 2.290 2.408 ( 1.475 0.000 4.599) 4.830 2.454 ( -0.695 0.000 3.457) 3.526 2.480 ( -0.945 0.000 -1.184) 1.515 2.654 ( -0.618 0.000 3.140) 3.200 2.670 ( -6.642 0.000 -0.544) 6.664 2.904 ( 3.057 0.000 2.058) 3.685 2.910 ( 3.408 0.000 1.510) 3.727 4.498 ( -0.070 0.000 -0.599) 0.604 4.574 ( -1.727 0.000 -0.928) 1.961 ======================= Grid point 139 (50/90) ======================= q-point: ( 0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -3.010 0.000 -2.134) 3.690 0.660 ( -4.172 0.000 -2.295) 4.761 1.213 ( 2.929 0.000 -3.246) 4.372 1.223 ( 1.989 0.000 -2.567) 3.247 1.427 ( 3.214 0.000 1.967) 3.768 1.516 ( -4.393 0.000 3.845) 5.838 1.559 ( 1.662 0.000 -2.878) 3.324 1.613 ( -2.410 0.000 1.601) 2.894 1.766 ( 2.362 0.000 -2.775) 3.644 1.850 ( -4.699 0.000 -4.661) 6.619 1.933 ( 2.515 0.000 1.174) 2.775 1.978 ( -1.283 0.000 0.857) 1.543 2.167 ( -0.267 0.000 1.079) 1.111 2.194 ( -2.710 0.000 -0.247) 2.721 2.341 ( 3.529 0.000 -1.880) 3.999 2.408 ( -3.375 0.000 1.166) 3.571 2.424 ( 0.574 0.000 4.966) 4.999 2.447 ( -1.918 0.000 1.270) 2.301 2.626 ( 0.491 0.000 1.408) 1.491 2.641 ( -0.759 0.000 2.550) 2.661 2.948 ( 1.351 0.000 2.195) 2.577 2.952 ( 0.970 0.000 1.959) 2.186 4.508 ( 1.130 0.000 -0.733) 1.347 4.538 ( -1.848 0.000 -0.860) 2.038 ======================= Grid point 144 (51/90) ======================= q-point: ( 0.00 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 0.000 2.132 6.346) 6.694 0.814 ( 0.000 6.872 4.579) 8.258 0.952 ( 0.000 1.274 11.423) 11.494 0.962 ( 0.000 -6.731 3.397) 7.540 1.445 ( 0.000 4.392 10.334) 11.228 1.485 ( 0.000 0.691 0.562) 0.890 1.664 ( 0.000 7.466 0.184) 7.468 1.793 ( 0.000 -2.002 1.993) 2.825 1.890 ( 0.000 3.458 -0.602) 3.510 1.976 ( 0.000 -1.589 4.868) 5.120 2.000 ( 0.000 -5.732 6.970) 9.025 2.087 ( 0.000 -3.735 -2.846) 4.696 2.189 ( 0.000 0.540 4.003) 4.039 2.231 ( 0.000 2.078 -4.612) 5.058 2.255 ( 0.000 0.015 4.449) 4.449 2.359 ( 0.000 -2.421 -3.736) 4.452 2.529 ( 0.000 -0.179 2.803) 2.809 2.557 ( 0.000 2.419 1.093) 2.655 2.620 ( 0.000 -2.784 1.117) 3.000 2.708 ( 0.000 2.230 -1.282) 2.573 2.728 ( 0.000 2.253 -0.520) 2.312 3.090 ( 0.000 -11.433 -5.477) 12.677 4.537 ( 0.000 0.171 -0.559) 0.585 4.606 ( 0.000 -1.892 -0.836) 2.069 ======================= Grid point 145 (52/90) ======================= q-point: ( 0.11 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -1.157 -0.256 3.012) 3.237 0.875 ( 3.707 4.751 7.549) 9.659 0.882 ( -3.078 -4.900 8.240) 10.068 1.073 ( 6.693 1.658 4.033) 7.989 1.449 ( -0.036 2.450 7.142) 7.551 1.476 ( -0.562 1.143 1.778) 2.187 1.671 ( 0.500 4.939 -0.858) 5.038 1.761 ( -3.798 -1.457 6.788) 7.913 1.832 ( -4.125 3.068 -1.330) 5.310 1.876 ( -4.162 -2.749 2.014) 5.379 2.086 ( 1.815 -3.102 1.248) 3.805 2.133 ( 0.950 -1.783 -0.276) 2.039 2.159 ( 1.549 0.325 4.603) 4.868 2.238 ( -0.358 -2.876 1.058) 3.085 2.277 ( 1.526 3.580 -3.689) 5.362 2.368 ( 1.575 1.579 -0.039) 2.230 2.450 ( -3.877 -0.648 2.324) 4.567 2.563 ( -4.121 -2.528 0.277) 4.843 2.635 ( 3.544 -0.188 0.372) 3.568 2.747 ( 2.594 2.092 0.345) 3.350 2.766 ( 3.782 1.504 0.436) 4.093 3.008 ( -7.812 -9.595 -4.272) 13.089 4.530 ( -0.636 0.380 -0.553) 0.924 4.603 ( -0.378 -1.676 -0.860) 1.922 ======================= Grid point 146 (53/90) ======================= q-point: ( 0.22 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 1.684 -2.948 1.184) 3.595 0.826 ( -2.612 -5.270 3.653) 6.924 0.947 ( 3.906 3.119 7.499) 9.012 1.191 ( 4.908 4.038 1.382) 6.504 1.425 ( -1.758 1.182 1.234) 2.452 1.484 ( 0.997 0.349 4.839) 4.953 1.659 ( -3.845 1.105 1.877) 4.419 1.676 ( -2.066 -3.144 1.570) 4.076 1.767 ( -2.357 -0.987 1.347) 2.889 1.821 ( -1.833 1.667 -0.468) 2.522 2.062 ( -2.438 1.039 0.315) 2.669 2.129 ( -4.378 3.083 0.241) 5.360 2.155 ( 1.619 -2.436 -1.148) 3.142 2.291 ( 0.140 1.320 -2.753) 3.057 2.295 ( 3.508 -0.401 4.235) 5.514 2.368 ( -2.830 -2.584 1.025) 3.967 2.432 ( 2.478 1.466 1.351) 3.180 2.495 ( -2.218 -1.905 -0.368) 2.946 2.676 ( 0.690 0.210 1.138) 1.347 2.794 ( -2.331 -1.788 -0.773) 3.038 2.828 ( -0.701 -1.807 -0.097) 1.940 2.857 ( 0.846 -0.626 1.698) 1.998 4.516 ( -0.650 0.850 -0.542) 1.200 4.592 ( -0.805 -1.127 -0.880) 1.640 ======================= Grid point 147 (54/90) ======================= q-point: ( 0.33 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -2.636 -0.117 1.793) 3.190 0.791 ( -1.738 0.315 -4.057) 4.424 1.043 ( 6.182 -0.936 3.108) 6.982 1.252 ( 1.369 3.604 -0.665) 3.912 1.408 ( 0.284 1.810 1.580) 2.419 1.499 ( 0.605 -1.694 3.158) 3.635 1.582 ( -3.710 -5.343 3.943) 7.606 1.636 ( -2.363 0.896 -1.767) 3.084 1.732 ( -1.594 -3.236 -1.052) 3.758 1.817 ( 1.947 -0.516 -0.832) 2.179 1.992 ( -5.197 1.711 -1.080) 5.577 2.062 ( -2.361 4.063 -1.704) 4.999 2.177 ( 0.263 -0.589 1.455) 1.592 2.259 ( -4.240 -0.610 -0.108) 4.285 2.289 ( 0.902 -0.493 -1.676) 1.966 2.387 ( 2.179 -1.154 5.020) 5.593 2.457 ( 0.190 0.060 2.690) 2.697 2.473 ( -1.850 -0.830 -2.490) 3.212 2.653 ( -2.520 -0.072 0.893) 2.674 2.691 ( -1.628 1.960 1.805) 3.123 2.883 ( 3.184 -1.231 1.579) 3.761 2.915 ( 2.523 -0.230 2.334) 3.445 4.510 ( 0.040 1.210 -0.553) 1.331 4.571 ( -1.282 -0.356 -0.822) 1.564 ======================= Grid point 148 (55/90) ======================= q-point: ( 0.44 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.039 4.991 -3.437) 6.060 0.732 ( -3.678 5.926 -5.131) 8.659 1.170 ( 6.008 -1.915 -0.983) 6.382 1.248 ( -1.912 0.951 -1.791) 2.787 1.430 ( 1.930 -0.189 1.902) 2.716 1.495 ( -4.348 -3.159 2.986) 6.148 1.530 ( 2.278 -3.952 1.876) 4.932 1.586 ( -2.859 -1.232 1.084) 3.296 1.743 ( 3.362 -0.955 -3.934) 5.263 1.839 ( -4.258 -0.785 -4.953) 6.579 1.918 ( 2.279 -0.701 -0.267) 2.399 2.001 ( -4.250 0.513 -0.356) 4.296 2.178 ( 0.407 1.192 1.806) 2.202 2.199 ( -1.821 1.068 0.109) 2.114 2.334 ( 3.210 -1.491 -1.810) 3.976 2.403 ( -3.630 -0.955 -1.939) 4.225 2.420 ( 1.099 -0.247 4.826) 4.956 2.448 ( -1.220 1.124 4.617) 4.906 2.650 ( 1.171 2.405 1.344) 2.993 2.672 ( -0.958 2.669 2.116) 3.538 2.931 ( 1.681 -1.470 2.022) 3.012 2.944 ( 0.406 -1.067 2.296) 2.564 4.519 ( 0.955 1.110 -0.604) 1.584 4.544 ( -1.447 0.494 -0.706) 1.684 ======================= Grid point 153 (56/90) ======================= q-point: ( 0.00 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 0.000 1.720 8.542) 8.713 0.848 ( 0.000 -4.828 7.470) 8.895 0.942 ( 0.000 5.457 6.528) 8.509 0.981 ( 0.000 0.854 8.707) 8.749 1.503 ( 0.000 1.353 -1.227) 1.827 1.514 ( 0.000 1.503 3.152) 3.492 1.775 ( 0.000 1.841 7.624) 7.843 1.805 ( 0.000 6.583 2.068) 6.900 1.875 ( 0.000 -6.527 7.962) 10.295 1.909 ( 0.000 -3.150 1.706) 3.583 1.983 ( 0.000 3.157 -0.211) 3.164 2.034 ( 0.000 -2.394 -0.544) 2.455 2.184 ( 0.000 -0.759 2.471) 2.585 2.196 ( 0.000 -2.367 1.389) 2.744 2.305 ( 0.000 2.268 -4.635) 5.160 2.326 ( 0.000 -0.844 -4.389) 4.469 2.540 ( 0.000 1.249 2.169) 2.503 2.571 ( 0.000 -2.209 2.422) 3.278 2.638 ( 0.000 6.632 -1.168) 6.734 2.733 ( 0.000 -0.453 -0.652) 0.794 2.762 ( 0.000 1.613 -0.141) 1.619 2.858 ( 0.000 -11.579 -2.474) 11.840 4.545 ( 0.000 0.820 -0.954) 1.258 4.570 ( 0.000 -1.851 -1.105) 2.156 ======================= Grid point 154 (57/90) ======================= q-point: ( 0.11 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -3.431 2.231 5.195) 6.613 0.795 ( -3.384 -3.661 7.178) 8.740 0.975 ( 3.129 5.538 8.769) 10.833 1.061 ( 5.395 -3.045 6.829) 9.220 1.489 ( -0.785 2.753 0.733) 2.955 1.524 ( 0.464 0.866 1.888) 2.128 1.693 ( -4.552 1.190 3.948) 6.142 1.760 ( -5.274 -3.754 4.758) 8.034 1.843 ( -2.701 4.173 0.956) 5.062 1.897 ( -3.064 0.485 -1.284) 3.358 2.047 ( 4.608 0.045 2.632) 5.307 2.090 ( 5.689 -3.049 2.373) 6.877 2.158 ( -0.809 -0.014 2.632) 2.753 2.180 ( -0.989 -2.481 1.825) 3.235 2.344 ( 2.273 2.496 -4.229) 5.411 2.367 ( 1.823 -0.705 -2.326) 3.038 2.476 ( -4.023 2.570 0.437) 4.794 2.519 ( -3.891 -2.224 0.385) 4.498 2.657 ( 0.759 3.782 -0.403) 3.879 2.764 ( 1.309 -3.027 -0.391) 3.321 2.788 ( 2.322 1.069 0.965) 2.732 2.824 ( -2.118 -6.763 -0.842) 7.137 4.542 ( -0.237 1.026 -0.880) 1.372 4.569 ( -0.091 -1.809 -1.031) 2.085 ======================= Grid point 155 (58/90) ======================= q-point: ( 0.22 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.417 0.580 0.107) 0.723 0.745 ( -1.458 -3.124 3.292) 4.767 1.041 ( 3.479 6.117 8.173) 10.785 1.156 ( 4.301 -5.768 5.956) 9.340 1.478 ( -0.373 3.600 2.163) 4.217 1.524 ( -0.589 1.335 2.041) 2.509 1.604 ( -5.155 -0.622 3.084) 6.039 1.671 ( -3.972 -3.962 -0.591) 5.642 1.761 ( -3.751 3.595 -1.794) 5.496 1.827 ( -3.683 -2.173 -1.565) 4.554 2.103 ( -0.928 2.648 0.160) 2.810 2.128 ( -0.297 -0.591 -0.452) 0.801 2.180 ( 2.743 2.415 3.823) 5.288 2.242 ( 5.120 -3.754 5.525) 8.416 2.320 ( -2.986 0.469 -0.465) 3.058 2.331 ( -4.411 -0.768 0.291) 4.487 2.457 ( 0.373 1.284 -1.597) 2.083 2.477 ( -0.377 -0.573 -3.440) 3.508 2.668 ( 0.416 0.307 0.118) 0.531 2.716 ( -3.104 -4.622 -0.656) 5.606 2.834 ( 2.380 1.495 2.078) 3.495 2.854 ( 2.858 -0.548 2.343) 3.737 4.538 ( -0.210 1.414 -0.700) 1.592 4.566 ( -0.231 -1.583 -0.843) 1.808 ======================= Grid point 156 (59/90) ======================= q-point: ( 0.33 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 1.706 1.183 -2.437) 3.201 0.764 ( 3.414 -1.932 -6.441) 7.542 1.108 ( 3.527 6.448 6.275) 9.664 1.229 ( 3.174 -5.484 4.494) 7.768 1.456 ( -2.699 0.807 3.332) 4.363 1.485 ( -6.408 0.291 0.820) 6.467 1.508 ( -0.710 1.039 2.784) 3.055 1.605 ( -2.974 -5.319 -0.566) 6.120 1.725 ( 0.134 3.143 -3.666) 4.830 1.786 ( -0.031 -2.808 -2.884) 4.026 2.038 ( -5.739 2.950 -1.531) 6.632 2.081 ( -4.165 -1.294 -1.806) 4.720 2.210 ( -1.090 1.704 2.511) 3.225 2.242 ( -1.038 -2.112 0.573) 2.422 2.281 ( 0.820 3.238 0.995) 3.485 2.358 ( 2.561 -3.287 3.488) 5.434 2.453 ( -1.593 -0.162 -1.680) 2.321 2.458 ( -0.184 -0.477 1.254) 1.355 2.672 ( 0.872 1.996 0.551) 2.246 2.705 ( 0.644 -0.902 0.855) 1.400 2.877 ( 2.002 0.789 2.309) 3.156 2.900 ( 1.728 -1.316 2.699) 3.464 4.536 ( 0.072 1.503 -0.513) 1.589 4.559 ( -0.421 -0.978 -0.618) 1.231 ======================= Grid point 157 (60/90) ======================= q-point: ( 0.44 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 2.790 4.303 -7.931) 9.444 0.814 ( 0.637 1.713 -9.743) 9.913 1.188 ( 4.861 4.498 3.250) 7.377 1.264 ( -0.828 -0.068 1.850) 2.028 1.375 ( -3.223 -5.825 2.744) 7.201 1.390 ( -3.194 -4.204 3.016) 6.080 1.513 ( 1.079 1.283 3.024) 3.458 1.550 ( -2.613 -2.482 1.929) 4.088 1.766 ( 3.799 2.864 -4.973) 6.882 1.817 ( 1.396 -2.133 -4.428) 5.110 1.924 ( -3.643 1.834 -2.039) 4.559 1.975 ( -5.862 -2.893 -1.790) 6.777 2.207 ( 0.952 1.971 1.278) 2.535 2.230 ( -0.949 0.738 0.271) 1.232 2.306 ( 1.679 -0.028 0.050) 1.680 2.349 ( -2.465 -3.508 -0.722) 4.347 2.449 ( 1.173 1.730 3.932) 4.453 2.464 ( -0.028 0.207 3.992) 3.998 2.697 ( 1.251 2.226 1.042) 2.758 2.711 ( -0.163 0.963 1.398) 1.705 2.908 ( 1.166 -0.558 2.303) 2.641 2.919 ( 0.180 -1.402 2.525) 2.893 4.541 ( 0.390 0.983 -0.411) 1.134 4.550 ( -0.523 -0.001 -0.449) 0.689 ======================= Grid point 180 (61/90) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 0.000 -3.741) 3.741 0.820 ( 0.000 0.000 3.156) 3.156 1.160 ( 0.000 0.000 7.805) 7.805 1.190 ( 0.000 0.000 10.877) 10.877 1.522 ( 0.000 0.000 -3.712) 3.712 1.548 ( 0.000 0.000 2.582) 2.582 1.563 ( 0.000 0.000 4.359) 4.359 1.669 ( 0.000 0.000 -7.193) 7.193 1.986 ( 0.000 0.000 3.840) 3.840 2.054 ( 0.000 0.000 -2.606) 2.606 2.081 ( 0.000 0.000 -3.733) 3.733 2.084 ( 0.000 0.000 3.798) 3.798 2.175 ( 0.000 0.000 3.461) 3.461 2.303 ( 0.000 0.000 -3.797) 3.797 2.328 ( 0.000 0.000 9.081) 9.081 2.412 ( 0.000 0.000 5.997) 5.997 2.557 ( 0.000 0.000 0.519) 0.519 2.617 ( 0.000 0.000 2.960) 2.960 2.635 ( 0.000 0.000 -1.425) 1.425 2.665 ( 0.000 0.000 -0.993) 0.993 2.674 ( 0.000 0.000 -0.188) 0.188 3.036 ( 0.000 0.000 -8.434) 8.434 4.530 ( 0.000 0.000 -0.209) 0.209 4.615 ( 0.000 0.000 -0.383) 0.383 ======================= Grid point 181 (62/90) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 6.792 0.000 -3.398) 7.595 0.825 ( 0.341 0.000 2.627) 2.649 1.126 ( -3.476 0.000 7.838) 8.575 1.186 ( -0.293 0.000 9.735) 9.739 1.483 ( -2.656 0.000 -1.896) 3.264 1.527 ( -1.962 0.000 -0.447) 2.012 1.622 ( 4.434 0.000 2.066) 4.892 1.690 ( 1.993 0.000 -3.102) 3.687 1.928 ( -5.069 0.000 4.209) 6.589 1.974 ( -7.319 0.000 2.780) 7.829 2.071 ( -1.576 0.000 -4.472) 4.741 2.075 ( 1.995 0.000 -3.026) 3.624 2.191 ( -6.271 0.000 -1.322) 6.409 2.299 ( 5.232 0.000 2.157) 5.659 2.304 ( -1.268 0.000 8.714) 8.806 2.447 ( 2.421 0.000 4.557) 5.160 2.500 ( -5.066 0.000 0.464) 5.087 2.577 ( -3.341 0.000 -1.107) 3.520 2.653 ( 3.277 0.000 0.604) 3.333 2.738 ( 5.429 0.000 1.051) 5.530 2.748 ( 4.748 0.000 0.314) 4.758 2.965 ( -6.856 0.000 -7.409) 10.094 4.520 ( -0.892 0.000 -0.228) 0.920 4.608 ( -0.754 0.000 -0.435) 0.871 ======================= Grid point 182 (63/90) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -1.506 0.000 1.099) 1.864 0.923 ( 5.270 0.000 -3.971) 6.599 1.029 ( -5.076 0.000 8.253) 9.689 1.182 ( -0.056 0.000 6.842) 6.842 1.432 ( -2.282 0.000 -1.436) 2.696 1.484 ( -2.104 0.000 -2.868) 3.557 1.714 ( 4.543 0.000 1.136) 4.683 1.728 ( 0.909 0.000 1.251) 1.546 1.823 ( -4.988 0.000 3.831) 6.290 1.835 ( -6.413 0.000 1.083) 6.503 2.008 ( -4.727 0.000 -5.471) 7.230 2.049 ( -6.478 0.000 -2.132) 6.820 2.132 ( 3.781 0.000 -2.772) 4.688 2.294 ( -0.195 0.000 7.449) 7.452 2.368 ( -3.404 0.000 1.566) 3.747 2.428 ( 2.215 0.000 1.444) 2.644 2.479 ( 0.377 0.000 1.603) 1.646 2.525 ( -1.526 0.000 0.219) 1.541 2.700 ( 1.360 0.000 1.391) 1.946 2.767 ( -7.408 0.000 -4.051) 8.443 2.849 ( 5.554 0.000 1.182) 5.678 2.872 ( 2.743 0.000 0.031) 2.743 4.500 ( -1.005 0.000 -0.282) 1.044 4.588 ( -1.291 0.000 -0.530) 1.395 ======================= Grid point 183 (64/90) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -6.258 0.000 -0.842) 6.315 0.809 ( -11.106 0.000 1.953) 11.276 1.086 ( 5.374 0.000 0.080) 5.375 1.185 ( 0.332 0.000 2.700) 2.720 1.408 ( 0.169 0.000 -0.577) 0.601 1.462 ( 0.228 0.000 -2.978) 2.986 1.677 ( -5.513 0.000 1.724) 5.776 1.711 ( -4.413 0.000 1.397) 4.629 1.748 ( -2.977 0.000 -0.708) 3.060 1.812 ( 1.953 0.000 -0.393) 1.992 1.914 ( -3.352 0.000 -4.384) 5.519 1.991 ( 0.540 0.000 0.167) 0.565 2.214 ( 4.432 0.000 -2.306) 4.996 2.264 ( -5.285 0.000 -0.251) 5.291 2.272 ( -2.289 0.000 5.902) 6.330 2.454 ( -2.984 0.000 -1.336) 3.269 2.487 ( 2.197 0.000 2.805) 3.563 2.520 ( 0.323 0.000 2.523) 2.544 2.636 ( -3.486 0.000 -2.512) 4.297 2.707 ( -0.552 0.000 1.873) 1.953 2.941 ( 3.741 0.000 1.273) 3.952 2.944 ( 3.374 0.000 1.565) 3.720 4.488 ( -0.185 0.000 -0.357) 0.402 4.558 ( -1.716 0.000 -0.566) 1.807 ======================= Grid point 184 (65/90) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -5.440 0.000 -2.164) 5.855 0.617 ( -6.528 0.000 -0.578) 6.554 1.164 ( 2.514 0.000 -1.516) 2.936 1.188 ( -0.276 0.000 -0.870) 0.913 1.445 ( 3.617 0.000 0.178) 3.622 1.500 ( 2.855 0.000 -2.429) 3.749 1.557 ( -5.226 0.000 0.532) 5.253 1.611 ( -5.619 0.000 -1.521) 5.821 1.727 ( 0.885 0.000 -1.060) 1.381 1.772 ( -3.492 0.000 -2.393) 4.234 1.944 ( 3.976 0.000 -0.056) 3.977 2.003 ( -1.087 0.000 1.134) 1.571 2.196 ( -0.797 0.000 0.675) 1.044 2.222 ( -2.448 0.000 3.690) 4.428 2.297 ( 4.029 0.000 -2.005) 4.500 2.376 ( -4.271 0.000 -2.199) 4.804 2.511 ( 0.605 0.000 3.142) 3.199 2.520 ( -0.345 0.000 3.454) 3.471 2.636 ( 2.160 0.000 -0.293) 2.180 2.681 ( -2.031 0.000 1.293) 2.407 2.990 ( 1.282 0.000 1.465) 1.947 2.990 ( 1.242 0.000 1.624) 2.045 4.496 ( 1.010 0.000 -0.439) 1.101 4.524 ( -1.748 0.000 -0.521) 1.824 ======================= Grid point 189 (66/90) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 10.240 -1.453) 10.342 0.865 ( 0.000 4.374 3.783) 5.783 1.118 ( 0.000 -3.709 8.438) 9.217 1.183 ( 0.000 -0.755 10.613) 10.640 1.455 ( 0.000 -2.760 -3.172) 4.205 1.536 ( 0.000 -2.094 -1.304) 2.467 1.679 ( 0.000 9.057 1.116) 9.126 1.748 ( 0.000 6.912 -2.286) 7.280 1.954 ( 0.000 -2.467 2.911) 3.816 2.038 ( 0.000 -1.346 -1.426) 1.961 2.085 ( 0.000 -0.760 5.117) 5.173 2.111 ( 0.000 -2.079 -2.050) 2.920 2.123 ( 0.000 -0.040 1.264) 1.265 2.269 ( 0.000 -2.502 -3.928) 4.658 2.320 ( 0.000 -1.605 7.568) 7.736 2.381 ( 0.000 -3.452 6.016) 6.936 2.545 ( 0.000 -0.417 -1.913) 1.958 2.567 ( 0.000 -1.446 1.036) 1.779 2.640 ( 0.000 -0.996 0.599) 1.163 2.706 ( 0.000 3.653 0.873) 3.755 2.724 ( 0.000 2.984 0.047) 2.985 2.948 ( 0.000 -8.928 -7.769) 11.835 4.528 ( 0.000 -0.172 -0.334) 0.376 4.592 ( 0.000 -2.230 -0.518) 2.289 ======================= Grid point 190 (67/90) ======================= q-point: ( 0.11 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -3.169 1.509 -0.051) 3.510 0.960 ( 4.928 7.654 2.509) 9.443 1.070 ( -3.212 -3.149 8.321) 9.459 1.221 ( 2.386 1.476 8.638) 9.082 1.436 ( -1.534 -2.316 -3.063) 4.135 1.551 ( 1.279 -2.064 0.637) 2.510 1.623 ( -3.412 5.618 -2.884) 7.178 1.799 ( 2.773 7.670 0.460) 8.169 1.881 ( -5.796 -3.429 2.971) 7.360 1.938 ( -7.494 -3.799 2.704) 8.827 2.059 ( -1.842 -1.140 -3.073) 3.760 2.111 ( 0.813 1.708 -1.504) 2.417 2.187 ( -1.738 0.739 -2.106) 2.828 2.283 ( 5.335 -1.213 2.258) 5.919 2.306 ( -0.807 -0.535 7.471) 7.533 2.424 ( 2.062 -2.940 3.984) 5.363 2.477 ( -3.921 -0.958 0.647) 4.088 2.552 ( -3.583 -1.856 -0.926) 4.140 2.637 ( 2.431 -1.308 -0.292) 2.777 2.763 ( 3.560 2.442 0.941) 4.418 2.783 ( 4.500 2.048 0.899) 5.025 2.890 ( -5.148 -7.192 -6.597) 11.034 4.521 ( -0.627 0.098 -0.333) 0.717 4.588 ( -0.402 -1.904 -0.525) 2.016 ======================= Grid point 191 (68/90) ======================= q-point: ( 0.22 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -0.692 -4.879 -1.630) 5.191 0.942 ( -6.306 -4.436 5.429) 9.429 1.078 ( 3.083 7.080 4.552) 8.964 1.253 ( 0.713 5.240 4.589) 7.002 1.411 ( -0.664 -0.613 -1.920) 2.122 1.537 ( -2.927 4.053 -0.634) 5.039 1.613 ( 2.461 -4.382 -1.454) 5.232 1.758 ( -6.404 -5.297 3.136) 8.883 1.799 ( -5.011 -2.190 1.339) 5.630 1.821 ( -2.547 1.085 0.150) 2.772 2.016 ( -1.526 2.055 -4.129) 4.858 2.076 ( -5.245 1.840 -2.803) 6.225 2.172 ( 2.231 4.182 -0.730) 4.796 2.299 ( -0.416 -0.153 5.557) 5.574 2.361 ( -4.581 -0.880 0.925) 4.755 2.405 ( 4.187 -2.173 2.633) 5.402 2.458 ( -0.599 -1.806 0.697) 2.027 2.509 ( 0.069 -0.936 1.617) 1.870 2.686 ( 0.922 -2.376 -0.369) 2.575 2.740 ( -5.176 -2.743 -3.703) 6.930 2.842 ( 3.602 0.760 1.027) 3.822 2.892 ( 4.217 1.148 1.414) 4.594 4.507 ( -0.647 0.729 -0.328) 1.029 4.577 ( -0.790 -1.125 -0.528) 1.472 ======================= Grid point 192 (69/90) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -2.529 -4.520 -4.169) 6.649 0.783 ( -9.294 -3.045 2.472) 10.088 1.130 ( 2.383 4.563 3.961) 6.495 1.250 ( -0.868 5.422 0.705) 5.536 1.419 ( 1.305 1.607 -0.268) 2.088 1.493 ( -0.749 2.845 -2.641) 3.953 1.633 ( -5.911 -4.447 0.693) 7.430 1.651 ( -0.375 -5.156 3.052) 6.003 1.715 ( -2.881 -3.337 -0.585) 4.447 1.786 ( -0.323 -2.997 -2.148) 3.701 1.928 ( -6.115 2.493 -3.615) 7.529 2.036 ( -0.095 2.753 -1.107) 2.969 2.228 ( 2.801 1.872 0.854) 3.476 2.254 ( -4.915 -0.915 -0.389) 5.014 2.274 ( -1.580 -0.388 2.588) 3.057 2.428 ( -2.841 -2.404 -1.413) 3.981 2.478 ( 2.682 -0.174 3.681) 4.558 2.527 ( 1.013 0.383 2.973) 3.164 2.637 ( -1.167 0.441 -2.189) 2.520 2.726 ( -0.011 0.960 1.261) 1.585 2.913 ( 3.503 -1.029 1.230) 3.853 2.960 ( 2.563 0.207 1.746) 3.108 4.500 ( 0.018 1.276 -0.332) 1.319 4.557 ( -1.195 -0.167 -0.490) 1.302 ======================= Grid point 193 (70/90) ======================= q-point: ( 0.44 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -3.020 0.467 -5.053) 5.905 0.630 ( -4.984 0.867 -2.163) 5.502 1.179 ( 2.650 2.517 1.286) 3.874 1.224 ( -1.822 3.436 -0.542) 3.927 1.446 ( 1.877 0.077 -0.065) 1.880 1.509 ( -3.250 -1.663 -0.471) 3.681 1.543 ( 2.558 1.219 -0.674) 2.913 1.621 ( -3.005 -0.863 1.725) 3.571 1.686 ( 0.376 -3.767 -1.557) 4.094 1.740 ( -4.694 -1.732 -4.157) 6.505 1.908 ( 4.041 -2.842 -0.555) 4.971 1.999 ( -4.094 -1.571 -0.144) 4.387 2.203 ( -0.071 0.632 0.344) 0.723 2.225 ( -1.740 0.355 2.420) 3.002 2.301 ( 2.974 0.307 -1.161) 3.207 2.361 ( -3.382 -1.269 -1.635) 3.965 2.515 ( 1.250 0.757 3.676) 3.956 2.532 ( -0.475 0.922 3.219) 3.382 2.661 ( 2.542 2.428 -0.189) 3.520 2.707 ( -1.838 2.214 1.173) 3.107 2.969 ( 2.018 -1.498 1.435) 2.894 2.987 ( 0.200 -0.873 1.649) 1.876 4.509 ( 0.889 1.317 -0.359) 1.629 4.532 ( -1.342 0.752 -0.419) 1.594 ======================= Grid point 198 (71/90) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.000 4.215 6.255) 7.543 0.988 ( 0.000 3.621 5.963) 6.977 1.077 ( 0.000 2.680 5.886) 6.467 1.157 ( 0.000 -2.620 8.184) 8.594 1.432 ( 0.000 0.622 -4.831) 4.871 1.482 ( 0.000 -3.857 -4.755) 6.123 1.846 ( 0.000 8.474 2.043) 8.717 1.878 ( 0.000 6.327 1.345) 6.468 1.930 ( 0.000 -0.253 1.393) 1.415 1.975 ( 0.000 -5.105 1.353) 5.282 2.037 ( 0.000 -3.654 3.319) 4.936 2.044 ( 0.000 -2.810 0.168) 2.815 2.173 ( 0.000 2.631 -1.482) 3.020 2.222 ( 0.000 -2.800 -1.983) 3.431 2.295 ( 0.000 -0.175 4.975) 4.978 2.316 ( 0.000 -2.578 4.627) 5.296 2.557 ( 0.000 1.518 -2.800) 3.185 2.565 ( 0.000 0.501 0.816) 0.958 2.636 ( 0.000 1.365 -0.044) 1.365 2.728 ( 0.000 -5.006 -1.717) 5.292 2.765 ( 0.000 1.292 0.471) 1.375 2.782 ( 0.000 -3.751 -3.151) 4.899 4.529 ( 0.000 0.487 -0.588) 0.764 4.551 ( 0.000 -1.930 -0.685) 2.048 ======================= Grid point 199 (72/90) ======================= q-point: ( 0.11 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -7.242 7.010 3.521) 10.676 0.952 ( -5.239 -5.390 7.038) 10.297 1.132 ( 4.245 6.043 5.918) 9.464 1.212 ( 4.029 -2.563 7.675) 9.040 1.432 ( 0.354 2.314 -4.401) 4.985 1.500 ( 1.547 -3.832 -3.988) 5.743 1.743 ( -6.122 6.484 1.118) 8.988 1.844 ( -8.279 -3.018 2.322) 9.113 1.858 ( -5.834 -0.864 1.077) 5.995 1.895 ( -3.607 -0.161 0.512) 3.646 2.052 ( 2.068 2.650 -2.488) 4.182 2.113 ( 2.380 -1.643 0.125) 2.895 2.214 ( 2.965 1.087 0.633) 3.221 2.248 ( 2.925 -2.593 3.699) 5.381 2.307 ( 1.453 1.902 2.636) 3.561 2.359 ( 2.331 -3.404 2.136) 4.646 2.488 ( -4.316 1.856 0.817) 4.768 2.523 ( -4.008 -1.530 0.361) 4.306 2.629 ( 0.270 1.299 -2.248) 2.610 2.713 ( -2.265 -7.521 -4.863) 9.238 2.812 ( 3.451 1.502 1.112) 3.924 2.823 ( 3.978 0.137 0.862) 4.072 4.527 ( -0.111 0.745 -0.543) 0.928 4.551 ( 0.044 -1.839 -0.631) 1.945 ======================= Grid point 200 (73/90) ======================= q-point: ( 0.22 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -5.006 4.672 0.319) 6.855 0.831 ( -6.769 -7.147 3.920) 10.595 1.199 ( 2.611 5.830 6.676) 9.240 1.282 ( 2.789 -2.550 6.090) 7.167 1.451 ( 1.530 4.618 -3.015) 5.723 1.533 ( 1.759 -3.434 -1.977) 4.336 1.631 ( -5.391 3.322 -0.555) 6.356 1.681 ( -8.138 -2.136 1.937) 8.633 1.743 ( -5.502 -1.370 -0.073) 5.670 1.791 ( -5.587 -3.905 -2.140) 7.145 2.083 ( -0.012 3.583 -2.078) 4.142 2.105 ( -3.141 0.977 -1.593) 3.655 2.253 ( 1.632 3.252 2.102) 4.202 2.284 ( -1.375 -0.404 1.330) 1.955 2.324 ( -3.381 -1.836 0.071) 3.848 2.362 ( 2.117 -3.006 1.590) 4.006 2.452 ( 0.569 1.510 2.435) 2.921 2.488 ( 1.137 -1.728 3.206) 3.815 2.645 ( 0.548 -0.651 -2.527) 2.666 2.676 ( 0.118 -3.424 -2.922) 4.503 2.875 ( 2.825 2.016 1.652) 3.844 2.899 ( 3.452 -0.465 1.753) 3.900 4.526 ( -0.028 1.257 -0.427) 1.328 4.551 ( -0.029 -1.501 -0.502) 1.583 ======================= Grid point 201 (74/90) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -1.901 0.950 -4.392) 4.880 0.707 ( -5.517 -4.729 -0.897) 7.321 1.235 ( 1.274 6.344 5.633) 8.579 1.313 ( 0.426 -0.336 3.415) 3.457 1.477 ( -0.335 4.296 -0.338) 4.322 1.525 ( -4.438 -0.681 2.033) 4.929 1.544 ( -3.157 -2.505 1.032) 4.160 1.582 ( 0.610 -3.194 -1.285) 3.496 1.659 ( -2.753 -0.475 -2.448) 3.714 1.713 ( -1.515 -4.467 -4.113) 6.258 1.993 ( -6.956 4.008 -2.248) 8.337 2.050 ( -4.204 -1.550 -1.444) 4.707 2.234 ( -2.509 -0.216 -0.100) 2.520 2.249 ( -1.423 -1.359 0.928) 2.175 2.295 ( 0.901 4.016 0.477) 4.143 2.370 ( -1.463 -3.846 -0.662) 4.168 2.495 ( 2.772 1.671 4.103) 5.226 2.522 ( 1.729 -1.010 3.629) 4.145 2.663 ( 2.055 2.431 -1.421) 3.486 2.712 ( 2.148 -2.335 -0.139) 3.175 2.920 ( 1.846 1.506 1.637) 2.890 2.949 ( 1.659 -1.320 1.844) 2.810 4.527 ( 0.216 1.491 -0.305) 1.537 4.549 ( -0.232 -0.812 -0.358) 0.917 ======================= Grid point 202 (75/90) ======================= q-point: ( 0.44 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -0.482 0.340 -7.766) 7.789 0.633 ( -1.885 -0.463 -6.192) 6.489 1.262 ( 1.742 5.839 3.394) 6.975 1.300 ( -1.701 3.662 1.531) 4.318 1.432 ( -1.794 -2.405 2.138) 3.684 1.441 ( -2.701 -4.036 2.351) 5.396 1.552 ( 0.870 -0.886 1.071) 1.639 1.573 ( -1.332 -3.053 0.274) 3.342 1.665 ( 3.629 3.129 -4.474) 6.555 1.727 ( 0.049 -1.861 -3.927) 4.346 1.880 ( -2.235 1.169 -1.878) 3.144 1.941 ( -6.007 -4.185 -1.343) 7.443 2.216 ( 0.157 0.749 -0.371) 0.850 2.227 ( -0.865 -0.346 -0.078) 0.934 2.312 ( 0.935 1.072 0.534) 1.519 2.336 ( -1.611 -1.410 -0.132) 2.145 2.535 ( 1.270 1.108 3.567) 3.945 2.544 ( 0.367 0.194 3.224) 3.251 2.711 ( 2.265 2.532 0.245) 3.406 2.735 ( -0.045 0.235 0.820) 0.854 2.949 ( 1.208 -0.223 1.484) 1.927 2.963 ( -0.124 -1.439 1.640) 2.185 4.534 ( 0.426 1.090 -0.236) 1.194 4.542 ( -0.427 0.172 -0.255) 0.526 ======================= Grid point 225 (76/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 -0.000) 0.000 1.561 ( 0.000 0.000 -0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 -0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 227 (77/90) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 7.050 0.000 0.000) 7.050 0.854 ( -0.240 0.000 0.000) 0.240 1.231 ( -3.513 0.000 0.000) 3.513 1.318 ( -1.690 0.000 0.000) 1.690 1.439 ( -2.086 0.000 -0.000) 2.086 1.484 ( -3.693 0.000 0.000) 3.693 1.645 ( 3.626 0.000 0.000) 3.626 1.667 ( 5.051 0.000 0.000) 5.051 1.980 ( -3.933 0.000 0.000) 3.933 2.004 ( -7.952 0.000 0.000) 7.952 2.010 ( -3.261 0.000 0.000) 3.261 2.044 ( 1.694 0.000 0.000) 1.694 2.166 ( -7.438 0.000 0.000) 7.438 2.329 ( 6.948 0.000 0.000) 6.948 2.433 ( -1.191 0.000 -0.000) 1.191 2.488 ( 0.520 0.000 0.000) 0.520 2.501 ( -5.655 0.000 0.000) 5.655 2.561 ( -3.302 0.000 0.000) 3.302 2.660 ( 3.388 0.000 0.000) 3.388 2.751 ( 5.658 0.000 0.000) 5.658 2.761 ( 6.002 0.000 0.000) 6.002 2.858 ( -6.237 0.000 -0.000) 6.237 4.518 ( -0.912 0.000 0.000) 0.912 4.603 ( -0.804 0.000 0.000) 0.804 ======================= Grid point 229 (78/90) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -2.623 0.000 0.000) 2.623 0.880 ( 5.350 0.000 0.000) 5.350 1.132 ( -5.940 0.000 0.000) 5.940 1.275 ( -2.610 0.000 0.000) 2.610 1.401 ( -1.440 0.000 -0.000) 1.440 1.430 ( -1.716 0.000 0.000) 1.716 1.724 ( 3.893 0.000 0.000) 3.893 1.746 ( 1.898 0.000 0.000) 1.898 1.849 ( -7.429 0.000 0.000) 7.429 1.890 ( -4.796 0.000 0.000) 4.796 1.915 ( -5.999 0.000 -0.000) 5.999 2.023 ( -5.733 0.000 0.000) 5.733 2.101 ( 3.944 0.000 0.000) 3.944 2.380 ( -6.488 0.000 0.000) 6.488 2.415 ( -1.156 0.000 -0.000) 1.156 2.446 ( 4.936 0.000 0.000) 4.936 2.487 ( -1.150 0.000 0.000) 1.150 2.516 ( -0.734 0.000 0.000) 0.734 2.709 ( -7.984 0.000 -0.000) 7.984 2.715 ( 1.835 0.000 0.000) 1.835 2.862 ( 5.525 0.000 0.000) 5.525 2.874 ( 5.319 0.000 0.000) 5.319 4.497 ( -1.043 0.000 0.000) 1.043 4.582 ( -1.334 0.000 0.000) 1.334 ======================= Grid point 231 (79/90) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -7.363 0.000 0.000) 7.363 0.826 ( -10.569 0.000 0.000) 10.569 1.100 ( 2.629 0.000 0.000) 2.629 1.222 ( -2.620 0.000 0.000) 2.620 1.395 ( 1.008 0.000 0.000) 1.008 1.423 ( 1.067 0.000 0.000) 1.067 1.694 ( -6.399 0.000 0.000) 6.399 1.722 ( -5.916 0.000 0.000) 5.916 1.740 ( -3.370 0.000 0.000) 3.370 1.808 ( -3.555 0.000 -0.000) 3.555 1.861 ( 2.667 0.000 0.000) 2.667 1.997 ( 2.048 0.000 -0.000) 2.048 2.187 ( 4.657 0.000 0.000) 4.657 2.261 ( -5.330 0.000 0.000) 5.330 2.363 ( -3.929 0.000 0.000) 3.929 2.426 ( -4.768 0.000 0.000) 4.768 2.516 ( 2.318 0.000 0.000) 2.318 2.548 ( 3.510 0.000 0.000) 3.510 2.598 ( -3.120 0.000 -0.000) 3.120 2.727 ( -0.568 0.000 0.000) 0.568 2.955 ( 3.816 0.000 0.000) 3.816 2.961 ( 3.549 0.000 0.000) 3.549 4.484 ( -0.228 0.000 0.000) 0.228 4.552 ( -1.711 0.000 0.000) 1.711 ======================= Grid point 233 (80/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -5.455 0.000 0.000) 5.455 0.613 ( -8.319 0.000 0.000) 8.319 1.149 ( 1.918 0.000 0.000) 1.918 1.181 ( -1.681 0.000 0.000) 1.681 1.445 ( 4.045 0.000 0.000) 4.045 1.472 ( 3.755 0.000 0.000) 3.755 1.560 ( -6.271 0.000 0.000) 6.271 1.588 ( -6.604 0.000 0.000) 6.604 1.717 ( 0.653 0.000 0.000) 0.653 1.750 ( -2.463 0.000 0.000) 2.463 1.941 ( 4.602 0.000 0.000) 4.602 2.015 ( -1.849 0.000 0.000) 1.849 2.211 ( 1.127 0.000 0.000) 1.127 2.271 ( 3.817 0.000 0.000) 3.817 2.278 ( -4.554 0.000 0.000) 4.554 2.340 ( -3.736 0.000 0.000) 3.736 2.544 ( 0.893 0.000 0.000) 0.893 2.562 ( -1.127 0.000 0.000) 1.127 2.627 ( 4.073 0.000 0.000) 4.073 2.694 ( -2.718 0.000 0.000) 2.718 3.006 ( 1.385 0.000 0.000) 1.385 3.007 ( 1.192 0.000 0.000) 1.192 4.491 ( 0.963 0.000 0.000) 0.963 4.518 ( -1.708 0.000 0.000) 1.708 ======================= Grid point 243 (81/90) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 13.079 0.000) 13.079 0.906 ( 0.000 5.227 0.000) 5.227 1.229 ( 0.000 -3.619 0.000) 3.619 1.338 ( 0.000 -0.396 0.000) 0.396 1.398 ( 0.000 -3.755 0.000) 3.755 1.466 ( 0.000 -5.303 0.000) 5.303 1.693 ( 0.000 9.329 0.000) 9.329 1.731 ( 0.000 8.536 0.000) 8.536 1.983 ( 0.000 -3.075 0.000) 3.075 2.037 ( 0.000 -0.579 -0.000) 0.579 2.045 ( 0.000 1.179 0.000) 1.179 2.161 ( 0.000 2.339 0.000) 2.339 2.165 ( 0.000 -3.442 0.000) 3.442 2.200 ( 0.000 -5.545 -0.000) 5.545 2.424 ( 0.000 -2.711 0.000) 2.711 2.485 ( 0.000 -5.896 -0.009) 5.896 2.486 ( 0.000 0.280 0.009) 0.280 2.590 ( 0.000 -0.389 0.000) 0.389 2.644 ( 0.000 -0.532 0.000) 0.532 2.720 ( 0.000 3.946 0.000) 3.946 2.725 ( 0.000 3.624 0.000) 3.624 2.835 ( 0.000 -8.946 -0.000) 8.946 4.524 ( 0.000 -0.307 0.000) 0.307 4.587 ( 0.000 -2.358 0.000) 2.358 ======================= Grid point 245 (82/90) ======================= q-point: ( 0.11 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -3.330 3.566 0.000) 4.879 0.987 ( 5.250 10.225 0.000) 11.494 1.176 ( -4.501 -4.797 0.000) 6.578 1.348 ( 0.165 1.742 0.000) 1.750 1.382 ( -0.917 -2.528 0.000) 2.689 1.505 ( 3.054 -4.952 0.000) 5.818 1.609 ( -4.530 6.345 0.000) 7.796 1.811 ( 3.775 8.433 0.000) 9.240 1.915 ( -5.079 -4.317 0.000) 6.666 1.976 ( -7.872 -3.181 0.000) 8.490 1.994 ( -3.917 -1.834 -0.000) 4.325 2.112 ( 2.013 5.200 0.000) 5.576 2.150 ( -4.501 -1.476 0.000) 4.736 2.312 ( 7.314 -1.282 0.000) 7.426 2.408 ( -1.264 -3.015 0.000) 3.269 2.474 ( -3.308 -2.866 0.000) 4.377 2.491 ( 0.362 0.157 0.000) 0.394 2.539 ( -3.057 -0.864 0.000) 3.177 2.632 ( 1.968 -2.163 0.000) 2.924 2.779 ( 3.967 2.894 0.000) 4.910 2.782 ( -5.135 -7.788 0.000) 9.328 2.803 ( 5.687 2.608 0.000) 6.256 4.517 ( -0.626 -0.015 0.000) 0.626 4.583 ( -0.407 -1.988 0.000) 2.030 ======================= Grid point 247 (83/90) ======================= q-point: ( 0.22 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -2.002 -4.631 0.000) 5.046 1.003 ( -6.431 -1.351 0.000) 6.571 1.128 ( 1.835 5.714 0.000) 6.002 1.327 ( -2.300 4.175 0.000) 4.766 1.379 ( 0.725 -0.251 0.000) 0.767 1.500 ( -3.407 5.084 0.000) 6.120 1.607 ( 4.122 -6.464 0.000) 7.667 1.799 ( -5.704 -1.013 0.000) 5.793 1.813 ( -5.658 -4.768 0.000) 7.399 1.825 ( -6.365 -4.247 0.000) 7.652 1.954 ( 0.375 5.072 0.000) 5.086 2.044 ( -5.559 2.081 0.000) 5.936 2.162 ( 3.009 5.312 0.000) 6.105 2.359 ( -4.969 -2.291 0.000) 5.472 2.391 ( -3.569 -3.038 0.000) 4.687 2.430 ( 3.944 -1.955 0.000) 4.402 2.491 ( -0.175 0.580 -0.000) 0.605 2.511 ( 1.048 0.819 0.000) 1.330 2.665 ( -5.820 -4.352 -0.000) 7.267 2.699 ( 3.434 -2.571 0.000) 4.290 2.854 ( 3.814 1.316 0.000) 4.035 2.907 ( 4.724 1.545 0.000) 4.970 4.504 ( -0.645 0.678 0.000) 0.936 4.571 ( -0.782 -1.119 0.000) 1.365 ======================= Grid point 249 (84/90) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -3.887 -5.977 0.000) 7.130 0.813 ( -11.629 -3.975 0.000) 12.290 1.171 ( 1.714 6.832 0.000) 7.044 1.271 ( -3.071 4.725 0.000) 5.635 1.412 ( 2.204 2.012 0.000) 2.985 1.453 ( -0.425 3.024 0.000) 3.054 1.638 ( -5.544 -4.323 0.000) 7.031 1.706 ( 0.283 -3.266 -0.000) 3.279 1.708 ( -3.831 -3.351 0.000) 5.090 1.741 ( -3.308 -6.331 -0.000) 7.143 1.888 ( -4.488 3.313 0.000) 5.579 2.022 ( 1.031 1.943 0.000) 2.200 2.227 ( 3.480 3.681 0.000) 5.065 2.249 ( -4.997 -1.186 0.000) 5.136 2.325 ( -3.516 -3.601 0.000) 5.033 2.410 ( -3.863 -1.733 0.000) 4.234 2.526 ( 2.317 1.007 0.000) 2.526 2.569 ( 4.211 2.419 0.000) 4.856 2.590 ( -1.928 -0.755 -0.000) 2.071 2.739 ( 0.461 0.247 0.000) 0.523 2.927 ( 3.564 -0.935 0.000) 3.685 2.979 ( 2.568 0.329 0.000) 2.589 4.497 ( 0.011 1.299 0.000) 1.299 4.552 ( -1.161 -0.089 0.000) 1.165 ======================= Grid point 251 (85/90) ======================= q-point: ( 0.44 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -2.525 -2.040 0.000) 3.246 0.607 ( -7.814 -1.375 0.000) 7.934 1.195 ( 1.083 4.804 0.000) 4.924 1.222 ( -1.854 4.377 0.000) 4.754 1.440 ( 2.072 0.076 0.000) 2.073 1.502 ( -0.582 0.697 0.000) 0.908 1.531 ( 0.820 0.771 0.000) 1.125 1.643 ( -6.369 3.770 0.000) 7.401 1.671 ( -0.175 -4.695 0.000) 4.699 1.690 ( -1.918 -5.939 -0.000) 6.241 1.901 ( 4.576 -3.633 0.000) 5.843 1.996 ( -4.029 -2.389 0.000) 4.684 2.207 ( 0.969 -0.216 0.000) 0.992 2.257 ( -3.405 -1.825 0.000) 3.864 2.289 ( 2.831 1.684 0.000) 3.294 2.342 ( -2.902 0.049 0.000) 2.903 2.555 ( 0.867 1.049 0.000) 1.361 2.569 ( -0.699 0.665 0.000) 0.965 2.654 ( 4.149 2.744 0.000) 4.975 2.719 ( -2.351 2.111 0.000) 3.160 2.984 ( 2.146 -1.546 0.000) 2.645 3.005 ( 0.100 -0.849 0.000) 0.855 4.506 ( 0.866 1.397 0.000) 1.644 4.528 ( -1.302 0.855 0.000) 1.558 ======================= Grid point 261 (86/90) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.000 6.571 0.000) 6.571 1.059 ( 0.000 12.189 0.000) 12.189 1.150 ( 0.000 -3.222 0.000) 3.222 1.281 ( 0.000 -6.892 0.000) 6.892 1.361 ( 0.000 -0.240 0.000) 0.240 1.388 ( 0.000 -3.064 0.000) 3.064 1.873 ( 0.000 9.529 0.000) 9.529 1.884 ( 0.000 7.369 0.000) 7.369 1.950 ( 0.000 0.354 0.000) 0.354 2.001 ( 0.000 -4.499 0.000) 4.499 2.006 ( 0.000 -2.946 -0.000) 2.946 2.066 ( 0.000 -8.581 0.000) 8.581 2.174 ( 0.000 2.931 0.000) 2.931 2.196 ( 0.000 0.891 0.000) 0.891 2.377 ( 0.000 -1.466 0.000) 1.466 2.393 ( 0.000 -3.358 -0.000) 3.358 2.507 ( 0.000 3.284 0.000) 3.284 2.605 ( 0.000 1.453 0.000) 1.453 2.630 ( 0.000 -1.115 0.000) 1.115 2.640 ( 0.000 -10.697 -0.000) 10.697 2.771 ( 0.000 1.495 0.000) 1.495 2.773 ( 0.000 1.354 0.000) 1.354 4.522 ( 0.000 0.356 0.000) 0.356 4.543 ( 0.000 -1.961 0.000) 1.961 ======================= Grid point 263 (87/90) ======================= q-point: ( 0.11 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -8.661 9.584 0.000) 12.918 1.037 ( -7.065 -7.365 0.000) 10.206 1.200 ( 5.573 9.283 0.000) 10.827 1.335 ( 3.282 -4.187 0.000) 5.320 1.368 ( 0.947 0.952 0.000) 1.343 1.415 ( 2.563 -4.055 0.000) 4.797 1.751 ( -6.896 8.105 0.000) 10.642 1.865 ( -6.855 -0.337 0.000) 6.863 1.877 ( -6.514 -4.258 0.000) 7.782 1.904 ( -7.632 -3.909 0.000) 8.575 2.008 ( 3.396 5.988 0.000) 6.884 2.109 ( 1.217 -3.759 0.000) 3.951 2.213 ( 3.305 5.400 0.000) 6.331 2.285 ( 5.795 -2.244 0.000) 6.215 2.361 ( -1.556 -0.677 0.000) 1.697 2.399 ( -1.060 -4.203 0.000) 4.334 2.508 ( 0.125 2.662 0.000) 2.665 2.555 ( -2.721 1.971 0.000) 3.360 2.594 ( -1.164 -2.097 0.000) 2.398 2.616 ( -2.161 -8.849 -0.000) 9.109 2.825 ( 3.887 1.713 0.000) 4.247 2.835 ( 4.648 0.672 0.000) 4.697 4.522 ( -0.063 0.637 0.000) 0.641 4.544 ( 0.101 -1.854 0.000) 1.857 ======================= Grid point 265 (88/90) ======================= q-point: ( 0.22 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -7.298 6.681 0.000) 9.894 0.876 ( -9.097 -9.347 0.000) 13.043 1.281 ( 2.569 8.046 0.000) 8.447 1.372 ( 0.388 -0.854 0.000) 0.937 1.404 ( 2.859 2.992 0.000) 4.139 1.482 ( 4.229 -5.299 0.000) 6.780 1.621 ( -6.181 6.173 0.000) 8.736 1.729 ( -6.532 -2.053 0.000) 6.847 1.731 ( -7.688 -5.407 -0.000) 9.399 1.754 ( -7.256 -3.637 0.000) 8.116 2.054 ( 0.735 4.470 0.000) 4.530 2.083 ( -3.801 1.318 0.000) 4.023 2.268 ( 2.175 5.952 0.000) 6.337 2.311 ( -3.231 -1.868 0.000) 3.732 2.326 ( -5.363 -3.127 0.000) 6.208 2.369 ( 2.036 -4.745 0.000) 5.163 2.516 ( 1.000 2.300 -0.000) 2.508 2.555 ( 2.713 3.562 0.000) 4.478 2.578 ( -1.188 -4.454 -0.000) 4.610 2.630 ( 3.952 -4.357 0.000) 5.883 2.893 ( 2.930 2.156 0.000) 3.638 2.918 ( 3.615 -0.428 0.000) 3.640 4.521 ( 0.045 1.202 0.000) 1.203 4.546 ( 0.052 -1.474 0.000) 1.475 ======================= Grid point 267 (89/90) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -4.768 2.284 0.000) 5.286 0.699 ( -8.726 -7.338 0.000) 11.401 1.304 ( 0.118 6.691 0.000) 6.692 1.354 ( -1.867 2.442 0.000) 3.074 1.469 ( 2.089 4.032 0.000) 4.542 1.522 ( -1.071 3.639 0.000) 3.794 1.556 ( -1.555 -3.665 0.000) 3.981 1.621 ( 0.311 -5.315 -0.001) 5.324 1.624 ( -4.247 -4.174 0.001) 5.955 1.635 ( -4.817 -4.183 0.000) 6.380 1.967 ( -6.928 4.687 0.000) 8.364 2.032 ( -3.798 -1.615 0.000) 4.127 2.232 ( -3.041 0.005 0.000) 3.041 2.261 ( -2.184 -2.892 0.000) 3.624 2.300 ( 1.269 3.977 0.000) 4.175 2.365 ( -1.472 -3.089 0.000) 3.422 2.549 ( 1.873 1.336 0.000) 2.301 2.572 ( 0.319 -1.193 0.000) 1.235 2.633 ( 4.546 4.215 0.000) 6.199 2.708 ( 3.385 -3.478 0.000) 4.853 2.937 ( 1.722 1.725 0.000) 2.438 2.969 ( 1.594 -1.348 0.000) 2.087 4.524 ( 0.273 1.491 0.000) 1.516 4.545 ( -0.159 -0.751 0.000) 0.767 ======================= Grid point 269 (90/90) ======================= q-point: ( 0.44 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -1.290 -0.027 0.000) 1.291 0.564 ( -4.463 -2.701 0.000) 5.217 1.302 ( 0.129 5.712 0.000) 5.714 1.318 ( -1.513 4.581 0.000) 4.824 1.451 ( -0.595 1.034 0.000) 1.194 1.476 ( -3.184 -1.710 0.000) 3.614 1.568 ( -1.399 -5.395 0.000) 5.573 1.571 ( -1.761 -5.432 0.000) 5.710 1.606 ( 5.883 5.234 0.000) 7.874 1.681 ( 0.730 -1.321 0.000) 1.509 1.859 ( -1.779 0.899 0.000) 1.993 1.926 ( -6.100 -4.781 0.000) 7.751 2.209 ( 0.204 0.517 0.000) 0.556 2.226 ( -1.392 -1.336 0.000) 1.930 2.320 ( 0.845 1.423 0.000) 1.655 2.338 ( -1.158 -0.563 0.000) 1.288 2.575 ( 0.760 0.833 0.000) 1.127 2.580 ( 0.205 0.286 0.000) 0.352 2.711 ( 3.178 3.019 0.000) 4.384 2.743 ( 0.078 -0.083 0.000) 0.114 2.965 ( 1.197 -0.141 0.000) 1.205 2.981 ( -0.271 -1.508 0.000) 1.532 4.531 ( 0.442 1.134 0.000) 1.217 4.540 ( -0.391 0.238 0.000) 0.458 =================== 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 3/10800 10.0 20.224 22.715 21.571 0.000 0.000 0.000 3/10800 20.0 5.402 5.919 6.049 0.000 0.000 0.000 3/10800 30.0 2.930 3.165 3.258 0.000 0.000 0.000 3/10800 40.0 2.056 2.187 2.242 0.000 0.000 0.000 3/10800 50.0 1.605 1.690 1.724 0.000 0.000 0.000 3/10800 60.0 1.324 1.385 1.407 0.000 0.000 0.000 3/10800 70.0 1.129 1.177 1.192 0.000 0.000 0.000 3/10800 80.0 0.986 1.025 1.035 0.000 0.000 0.000 3/10800 90.0 0.875 0.908 0.915 0.000 0.000 0.000 3/10800 100.0 0.787 0.815 0.821 0.000 0.000 0.000 3/10800 110.0 0.716 0.740 0.745 0.000 0.000 0.000 3/10800 120.0 0.656 0.678 0.681 0.000 0.000 0.000 3/10800 130.0 0.606 0.625 0.628 0.000 0.000 0.000 3/10800 140.0 0.562 0.581 0.583 0.000 0.000 0.000 3/10800 150.0 0.525 0.542 0.543 0.000 0.000 0.000 3/10800 160.0 0.492 0.508 0.509 0.000 0.000 0.000 3/10800 170.0 0.463 0.478 0.479 0.000 0.000 0.000 3/10800 180.0 0.438 0.451 0.452 0.000 0.000 0.000 3/10800 190.0 0.415 0.427 0.428 0.000 0.000 0.000 3/10800 200.0 0.394 0.406 0.407 0.000 0.000 0.000 3/10800 210.0 0.375 0.387 0.387 0.000 0.000 0.000 3/10800 220.0 0.358 0.369 0.369 0.000 0.000 0.000 3/10800 230.0 0.343 0.353 0.353 0.000 0.000 0.000 3/10800 240.0 0.328 0.338 0.339 0.000 0.000 0.000 3/10800 250.0 0.315 0.325 0.325 0.000 0.000 0.000 3/10800 260.0 0.303 0.312 0.312 0.000 0.000 0.000 3/10800 270.0 0.292 0.301 0.301 0.000 0.000 0.000 3/10800 280.0 0.282 0.290 0.290 0.000 0.000 0.000 3/10800 290.0 0.272 0.280 0.280 0.000 0.000 0.000 3/10800 300.0 0.263 0.271 0.271 0.000 0.000 0.000 3/10800 310.0 0.254 0.262 0.262 0.000 0.000 0.000 3/10800 320.0 0.246 0.254 0.254 0.000 0.000 0.000 3/10800 330.0 0.239 0.246 0.246 0.000 0.000 0.000 3/10800 340.0 0.232 0.239 0.239 0.000 0.000 0.000 3/10800 350.0 0.225 0.232 0.232 0.000 0.000 0.000 3/10800 360.0 0.219 0.226 0.226 0.000 0.000 0.000 3/10800 370.0 0.213 0.220 0.220 0.000 0.000 0.000 3/10800 380.0 0.208 0.214 0.214 0.000 0.000 0.000 3/10800 390.0 0.202 0.208 0.208 0.000 0.000 0.000 3/10800 400.0 0.197 0.203 0.203 0.000 0.000 0.000 3/10800 410.0 0.192 0.198 0.198 0.000 0.000 0.000 3/10800 420.0 0.188 0.193 0.193 0.000 0.000 0.000 3/10800 430.0 0.184 0.189 0.189 0.000 0.000 0.000 3/10800 440.0 0.179 0.185 0.185 0.000 0.000 0.000 3/10800 450.0 0.175 0.181 0.180 0.000 0.000 0.000 3/10800 460.0 0.172 0.177 0.177 0.000 0.000 0.000 3/10800 470.0 0.168 0.173 0.173 0.000 0.000 0.000 3/10800 480.0 0.164 0.169 0.169 0.000 0.000 0.000 3/10800 490.0 0.161 0.166 0.166 0.000 0.000 0.000 3/10800 500.0 0.158 0.163 0.162 0.000 0.000 0.000 3/10800 510.0 0.155 0.159 0.159 0.000 0.000 0.000 3/10800 520.0 0.152 0.156 0.156 0.000 0.000 0.000 3/10800 530.0 0.149 0.153 0.153 0.000 0.000 0.000 3/10800 540.0 0.146 0.150 0.150 0.000 0.000 0.000 3/10800 550.0 0.144 0.148 0.148 0.000 0.000 0.000 3/10800 560.0 0.141 0.145 0.145 0.000 0.000 0.000 3/10800 570.0 0.139 0.143 0.142 0.000 0.000 0.000 3/10800 580.0 0.136 0.140 0.140 0.000 0.000 0.000 3/10800 590.0 0.134 0.138 0.138 0.000 0.000 0.000 3/10800 600.0 0.132 0.135 0.135 0.000 0.000 0.000 3/10800 610.0 0.129 0.133 0.133 0.000 0.000 0.000 3/10800 620.0 0.127 0.131 0.131 0.000 0.000 0.000 3/10800 630.0 0.125 0.129 0.129 0.000 0.000 0.000 3/10800 640.0 0.123 0.127 0.127 0.000 0.000 0.000 3/10800 650.0 0.122 0.125 0.125 0.000 0.000 0.000 3/10800 660.0 0.120 0.123 0.123 0.000 0.000 0.000 3/10800 670.0 0.118 0.121 0.121 0.000 0.000 0.000 3/10800 680.0 0.116 0.120 0.119 0.000 0.000 0.000 3/10800 690.0 0.114 0.118 0.118 0.000 0.000 0.000 3/10800 700.0 0.113 0.116 0.116 0.000 0.000 0.000 3/10800 710.0 0.111 0.114 0.114 0.000 0.000 0.000 3/10800 720.0 0.110 0.113 0.113 0.000 0.000 0.000 3/10800 730.0 0.108 0.111 0.111 0.000 0.000 0.000 3/10800 740.0 0.107 0.110 0.110 0.000 0.000 0.000 3/10800 750.0 0.105 0.108 0.108 0.000 0.000 0.000 3/10800 760.0 0.104 0.107 0.107 0.000 0.000 0.000 3/10800 770.0 0.103 0.106 0.105 0.000 0.000 0.000 3/10800 780.0 0.101 0.104 0.104 0.000 0.000 0.000 3/10800 790.0 0.100 0.103 0.103 0.000 0.000 0.000 3/10800 800.0 0.099 0.102 0.102 0.000 0.000 0.000 3/10800 810.0 0.098 0.100 0.100 0.000 0.000 0.000 3/10800 820.0 0.096 0.099 0.099 0.000 0.000 0.000 3/10800 830.0 0.095 0.098 0.098 0.000 0.000 0.000 3/10800 840.0 0.094 0.097 0.097 0.000 0.000 0.000 3/10800 850.0 0.093 0.096 0.096 0.000 0.000 0.000 3/10800 860.0 0.092 0.095 0.094 0.000 0.000 0.000 3/10800 870.0 0.091 0.093 0.093 0.000 0.000 0.000 3/10800 880.0 0.090 0.092 0.092 0.000 0.000 0.000 3/10800 890.0 0.089 0.091 0.091 0.000 0.000 0.000 3/10800 900.0 0.088 0.090 0.090 0.000 0.000 0.000 3/10800 910.0 0.087 0.089 0.089 0.000 0.000 0.000 3/10800 920.0 0.086 0.088 0.088 0.000 0.000 0.000 3/10800 930.0 0.085 0.087 0.087 0.000 0.000 0.000 3/10800 940.0 0.084 0.086 0.086 0.000 0.000 0.000 3/10800 950.0 0.083 0.086 0.086 0.000 0.000 0.000 3/10800 960.0 0.082 0.085 0.085 0.000 0.000 0.000 3/10800 970.0 0.081 0.084 0.084 0.000 0.000 0.000 3/10800 980.0 0.081 0.083 0.083 0.000 0.000 0.000 3/10800 990.0 0.080 0.082 0.082 0.000 0.000 0.000 3/10800 1000.0 0.079 0.081 0.081 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m9510.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:52:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|