----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:22:33]------------------------- 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: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.792143029999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.244688339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.617802440000000 Atomic positions (fractional): *1 I 0.52705649403873 0.75000000000000 0.33208823161726 126.904 2 I 0.47294350596127 0.25000000000000 0.66791176838274 126.904 3 I 0.02705649403873 0.75000000000000 0.16791176838274 126.904 4 I 0.97294350596127 0.25000000000000 0.83208823161726 126.904 *5 I 0.85676092778710 0.25000000000000 0.43034419308621 126.904 6 I 0.14323907221290 0.75000000000000 0.56965580691379 126.904 7 I 0.35676092778710 0.25000000000000 0.06965580691379 126.904 8 I 0.64323907221290 0.75000000000000 0.93034419308621 126.904 *9 Ba 0.74787116600185 0.75000000000000 0.62011149461768 137.327 10 Ba 0.25212883399815 0.25000000000000 0.37988850538232 137.327 11 Ba 0.24787116600185 0.75000000000000 0.87988850538232 137.327 12 Ba 0.75212883399815 0.25000000000000 0.12011149461768 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.792143029999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.244688339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.617802440000000 Atomic positions (fractional): *1 I 0.52705649403873 0.75000000000000 0.33208823161726 126.904 > 1 2 I 0.47294350596127 0.25000000000000 0.66791176838274 126.904 > 2 3 I 0.02705649403873 0.75000000000000 0.16791176838274 126.904 > 3 4 I 0.97294350596127 0.25000000000000 0.83208823161726 126.904 > 4 *5 I 0.85676092778710 0.25000000000000 0.43034419308621 126.904 > 5 6 I 0.14323907221290 0.75000000000000 0.56965580691379 126.904 > 6 7 I 0.35676092778710 0.25000000000000 0.06965580691379 126.904 > 7 8 I 0.64323907221290 0.75000000000000 0.93034419308621 126.904 > 8 *9 Ba 0.74787116600185 0.75000000000000 0.62011149461768 137.327 > 9 10 Ba 0.25212883399815 0.25000000000000 0.37988850538232 137.327 > 10 11 Ba 0.24787116600185 0.75000000000000 0.87988850538232 137.327 > 11 12 Ba 0.75212883399815 0.25000000000000 0.12011149461768 137.327 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.584286059999997 0.000000000000000 0.000000000000000 b 0.000000000000000 15.734065019999994 0.000000000000000 c 0.000000000000000 0.000000000000000 21.235604880000000 Atomic positions (fractional): *1 I 0.26352824701937 0.25000000000000 0.16604411580863 126.904 > 1 2 I 0.76352824701936 0.25000000000000 0.16604411580863 126.904 > 1 3 I 0.26352824701937 0.58333333333333 0.16604411580863 126.904 > 1 4 I 0.76352824701936 0.58333333333333 0.16604411580863 126.904 > 1 5 I 0.26352824701937 0.91666666666667 0.16604411580863 126.904 > 1 6 I 0.76352824701936 0.91666666666667 0.16604411580863 126.904 > 1 7 I 0.26352824701937 0.25000000000000 0.66604411580863 126.904 > 1 8 I 0.76352824701936 0.25000000000000 0.66604411580863 126.904 > 1 9 I 0.26352824701937 0.58333333333333 0.66604411580863 126.904 > 1 10 I 0.76352824701936 0.58333333333333 0.66604411580863 126.904 > 1 11 I 0.26352824701937 0.91666666666667 0.66604411580863 126.904 > 1 12 I 0.76352824701936 0.91666666666667 0.66604411580863 126.904 > 1 13 I 0.23647175298063 0.08333333333333 0.33395588419137 126.904 > 2 14 I 0.73647175298064 0.08333333333333 0.33395588419137 126.904 > 2 15 I 0.23647175298063 0.41666666666667 0.33395588419137 126.904 > 2 16 I 0.73647175298064 0.41666666666667 0.33395588419137 126.904 > 2 17 I 0.23647175298063 0.75000000000000 0.33395588419137 126.904 > 2 18 I 0.73647175298064 0.75000000000000 0.33395588419137 126.904 > 2 19 I 0.23647175298063 0.08333333333333 0.83395588419137 126.904 > 2 20 I 0.73647175298064 0.08333333333333 0.83395588419137 126.904 > 2 21 I 0.23647175298063 0.41666666666667 0.83395588419137 126.904 > 2 22 I 0.73647175298064 0.41666666666667 0.83395588419137 126.904 > 2 23 I 0.23647175298063 0.75000000000000 0.83395588419137 126.904 > 2 24 I 0.73647175298064 0.75000000000000 0.83395588419137 126.904 > 2 25 I 0.01352824701936 0.25000000000000 0.08395588419137 126.904 > 3 26 I 0.51352824701936 0.25000000000000 0.08395588419137 126.904 > 3 27 I 0.01352824701936 0.58333333333333 0.08395588419137 126.904 > 3 28 I 0.51352824701936 0.58333333333333 0.08395588419137 126.904 > 3 29 I 0.01352824701936 0.91666666666667 0.08395588419137 126.904 > 3 30 I 0.51352824701936 0.91666666666667 0.08395588419137 126.904 > 3 31 I 0.01352824701936 0.25000000000000 0.58395588419137 126.904 > 3 32 I 0.51352824701936 0.25000000000000 0.58395588419137 126.904 > 3 33 I 0.01352824701936 0.58333333333333 0.58395588419137 126.904 > 3 34 I 0.51352824701936 0.58333333333333 0.58395588419137 126.904 > 3 35 I 0.01352824701936 0.91666666666667 0.58395588419137 126.904 > 3 36 I 0.51352824701936 0.91666666666667 0.58395588419137 126.904 > 3 37 I 0.48647175298063 0.08333333333333 0.41604411580863 126.904 > 4 38 I 0.98647175298064 0.08333333333333 0.41604411580863 126.904 > 4 39 I 0.48647175298063 0.41666666666667 0.41604411580863 126.904 > 4 40 I 0.98647175298064 0.41666666666667 0.41604411580863 126.904 > 4 41 I 0.48647175298063 0.75000000000000 0.41604411580863 126.904 > 4 42 I 0.98647175298064 0.75000000000000 0.41604411580863 126.904 > 4 43 I 0.48647175298063 0.08333333333333 0.91604411580863 126.904 > 4 44 I 0.98647175298064 0.08333333333333 0.91604411580863 126.904 > 4 45 I 0.48647175298063 0.41666666666667 0.91604411580863 126.904 > 4 46 I 0.98647175298064 0.41666666666667 0.91604411580863 126.904 > 4 47 I 0.48647175298063 0.75000000000000 0.91604411580863 126.904 > 4 48 I 0.98647175298064 0.75000000000000 0.91604411580863 126.904 > 4 *49 I 0.42838046389355 0.08333333333333 0.21517209654310 126.904 > 5 50 I 0.92838046389355 0.08333333333333 0.21517209654310 126.904 > 5 51 I 0.42838046389355 0.41666666666667 0.21517209654310 126.904 > 5 52 I 0.92838046389355 0.41666666666667 0.21517209654310 126.904 > 5 53 I 0.42838046389355 0.75000000000000 0.21517209654310 126.904 > 5 54 I 0.92838046389355 0.75000000000000 0.21517209654310 126.904 > 5 55 I 0.42838046389355 0.08333333333333 0.71517209654310 126.904 > 5 56 I 0.92838046389355 0.08333333333333 0.71517209654310 126.904 > 5 57 I 0.42838046389355 0.41666666666667 0.71517209654310 126.904 > 5 58 I 0.92838046389355 0.41666666666667 0.71517209654310 126.904 > 5 59 I 0.42838046389355 0.75000000000000 0.71517209654310 126.904 > 5 60 I 0.92838046389355 0.75000000000000 0.71517209654310 126.904 > 5 61 I 0.07161953610645 0.25000000000000 0.28482790345690 126.904 > 6 62 I 0.57161953610645 0.25000000000000 0.28482790345690 126.904 > 6 63 I 0.07161953610645 0.58333333333333 0.28482790345690 126.904 > 6 64 I 0.57161953610645 0.58333333333333 0.28482790345690 126.904 > 6 65 I 0.07161953610645 0.91666666666667 0.28482790345690 126.904 > 6 66 I 0.57161953610645 0.91666666666667 0.28482790345690 126.904 > 6 67 I 0.07161953610645 0.25000000000000 0.78482790345690 126.904 > 6 68 I 0.57161953610645 0.25000000000000 0.78482790345690 126.904 > 6 69 I 0.07161953610645 0.58333333333333 0.78482790345690 126.904 > 6 70 I 0.57161953610645 0.58333333333333 0.78482790345690 126.904 > 6 71 I 0.07161953610645 0.91666666666667 0.78482790345690 126.904 > 6 72 I 0.57161953610645 0.91666666666667 0.78482790345690 126.904 > 6 73 I 0.17838046389355 0.08333333333333 0.03482790345690 126.904 > 7 74 I 0.67838046389355 0.08333333333333 0.03482790345690 126.904 > 7 75 I 0.17838046389355 0.41666666666667 0.03482790345690 126.904 > 7 76 I 0.67838046389355 0.41666666666667 0.03482790345690 126.904 > 7 77 I 0.17838046389355 0.75000000000000 0.03482790345690 126.904 > 7 78 I 0.67838046389355 0.75000000000000 0.03482790345690 126.904 > 7 79 I 0.17838046389355 0.08333333333333 0.53482790345690 126.904 > 7 80 I 0.67838046389355 0.08333333333333 0.53482790345690 126.904 > 7 81 I 0.17838046389355 0.41666666666667 0.53482790345690 126.904 > 7 82 I 0.67838046389355 0.41666666666667 0.53482790345690 126.904 > 7 83 I 0.17838046389355 0.75000000000000 0.53482790345690 126.904 > 7 84 I 0.67838046389355 0.75000000000000 0.53482790345690 126.904 > 7 85 I 0.32161953610645 0.25000000000000 0.46517209654310 126.904 > 8 86 I 0.82161953610645 0.25000000000000 0.46517209654310 126.904 > 8 87 I 0.32161953610645 0.58333333333333 0.46517209654310 126.904 > 8 88 I 0.82161953610645 0.58333333333333 0.46517209654310 126.904 > 8 89 I 0.32161953610645 0.91666666666667 0.46517209654310 126.904 > 8 90 I 0.82161953610645 0.91666666666667 0.46517209654310 126.904 > 8 91 I 0.32161953610645 0.25000000000000 0.96517209654310 126.904 > 8 92 I 0.82161953610645 0.25000000000000 0.96517209654310 126.904 > 8 93 I 0.32161953610645 0.58333333333333 0.96517209654310 126.904 > 8 94 I 0.82161953610645 0.58333333333333 0.96517209654310 126.904 > 8 95 I 0.32161953610645 0.91666666666667 0.96517209654310 126.904 > 8 96 I 0.82161953610645 0.91666666666667 0.96517209654310 126.904 > 8 *97 Ba 0.37393558300092 0.25000000000000 0.31005574730884 137.327 > 9 98 Ba 0.87393558300092 0.25000000000000 0.31005574730884 137.327 > 9 99 Ba 0.37393558300092 0.58333333333333 0.31005574730884 137.327 > 9 100 Ba 0.87393558300092 0.58333333333333 0.31005574730884 137.327 > 9 101 Ba 0.37393558300092 0.91666666666667 0.31005574730884 137.327 > 9 102 Ba 0.87393558300092 0.91666666666667 0.31005574730884 137.327 > 9 103 Ba 0.37393558300092 0.25000000000000 0.81005574730884 137.327 > 9 104 Ba 0.87393558300092 0.25000000000000 0.81005574730884 137.327 > 9 105 Ba 0.37393558300092 0.58333333333333 0.81005574730884 137.327 > 9 106 Ba 0.87393558300092 0.58333333333333 0.81005574730884 137.327 > 9 107 Ba 0.37393558300092 0.91666666666667 0.81005574730884 137.327 > 9 108 Ba 0.87393558300092 0.91666666666667 0.81005574730884 137.327 > 9 109 Ba 0.12606441699908 0.08333333333333 0.18994425269116 137.327 > 10 110 Ba 0.62606441699908 0.08333333333333 0.18994425269116 137.327 > 10 111 Ba 0.12606441699908 0.41666666666667 0.18994425269116 137.327 > 10 112 Ba 0.62606441699908 0.41666666666667 0.18994425269116 137.327 > 10 113 Ba 0.12606441699908 0.75000000000000 0.18994425269116 137.327 > 10 114 Ba 0.62606441699908 0.75000000000000 0.18994425269116 137.327 > 10 115 Ba 0.12606441699908 0.08333333333333 0.68994425269116 137.327 > 10 116 Ba 0.62606441699908 0.08333333333333 0.68994425269116 137.327 > 10 117 Ba 0.12606441699908 0.41666666666667 0.68994425269116 137.327 > 10 118 Ba 0.62606441699908 0.41666666666667 0.68994425269116 137.327 > 10 119 Ba 0.12606441699908 0.75000000000000 0.68994425269116 137.327 > 10 120 Ba 0.62606441699908 0.75000000000000 0.68994425269116 137.327 > 10 121 Ba 0.12393558300092 0.25000000000000 0.43994425269116 137.327 > 11 122 Ba 0.62393558300092 0.25000000000000 0.43994425269116 137.327 > 11 123 Ba 0.12393558300092 0.58333333333333 0.43994425269116 137.327 > 11 124 Ba 0.62393558300092 0.58333333333333 0.43994425269116 137.327 > 11 125 Ba 0.12393558300092 0.91666666666667 0.43994425269116 137.327 > 11 126 Ba 0.62393558300092 0.91666666666667 0.43994425269116 137.327 > 11 127 Ba 0.12393558300092 0.25000000000000 0.93994425269116 137.327 > 11 128 Ba 0.62393558300092 0.25000000000000 0.93994425269116 137.327 > 11 129 Ba 0.12393558300092 0.58333333333333 0.93994425269116 137.327 > 11 130 Ba 0.62393558300092 0.58333333333333 0.93994425269116 137.327 > 11 131 Ba 0.12393558300092 0.91666666666667 0.93994425269116 137.327 > 11 132 Ba 0.62393558300092 0.91666666666667 0.93994425269116 137.327 > 11 133 Ba 0.37606441699908 0.08333333333333 0.06005574730884 137.327 > 12 134 Ba 0.87606441699908 0.08333333333333 0.06005574730884 137.327 > 12 135 Ba 0.37606441699908 0.41666666666667 0.06005574730884 137.327 > 12 136 Ba 0.87606441699908 0.41666666666667 0.06005574730884 137.327 > 12 137 Ba 0.37606441699908 0.75000000000000 0.06005574730884 137.327 > 12 138 Ba 0.87606441699908 0.75000000000000 0.06005574730884 137.327 > 12 139 Ba 0.37606441699908 0.08333333333333 0.56005574730884 137.327 > 12 140 Ba 0.87606441699908 0.08333333333333 0.56005574730884 137.327 > 12 141 Ba 0.37606441699908 0.41666666666667 0.56005574730884 137.327 > 12 142 Ba 0.87606441699908 0.41666666666667 0.56005574730884 137.327 > 12 143 Ba 0.37606441699908 0.75000000000000 0.56005574730884 137.327 > 12 144 Ba 0.87606441699908 0.75000000000000 0.56005574730884 137.327 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5941330 0.0000000 0.0000000 0.0000000 4.5929018 0.0000000 0.0000000 0.0000000 4.6220071 -------------------------- Born effective charges -------------------------- 1 I -1.4195077 0.0000000 0.0694044 0.0000000 -1.5344102 0.0000000 0.1232684 0.0000000 -1.2817192 2 I -1.4195077 0.0000000 0.0694044 0.0000000 -1.5344102 0.0000000 0.1232684 0.0000000 -1.2817192 3 I -1.4195077 0.0000000 -0.0694044 0.0000000 -1.5344102 0.0000000 -0.1232684 0.0000000 -1.2817192 4 I -1.4195077 0.0000000 -0.0694044 0.0000000 -1.5344102 0.0000000 -0.1232684 0.0000000 -1.2817192 5 I -1.2545595 0.0000000 0.1109868 0.0000000 -1.2040104 0.0000000 0.1293605 0.0000000 -1.5195710 6 I -1.2545595 0.0000000 0.1109868 0.0000000 -1.2040104 0.0000000 0.1293605 0.0000000 -1.5195710 7 I -1.2545595 0.0000000 -0.1109868 0.0000000 -1.2040104 0.0000000 -0.1293605 0.0000000 -1.5195710 8 I -1.2545595 0.0000000 -0.1109868 0.0000000 -1.2040104 0.0000000 -0.1293605 0.0000000 -1.5195710 9 Ba 2.6740673 0.0000000 -0.0840130 0.0000000 2.7384205 0.0000000 -0.1138302 0.0000000 2.8012901 10 Ba 2.6740673 0.0000000 -0.0840130 0.0000000 2.7384205 0.0000000 -0.1138302 0.0000000 2.8012901 11 Ba 2.6740673 0.0000000 0.0840130 0.0000000 2.7384205 0.0000000 0.1138302 0.0000000 2.8012901 12 Ba 2.6740673 0.0000000 0.0840130 0.0000000 2.7384205 0.0000000 0.1138302 0.0000000 2.8012901 ---------------------------------------------------------------------------- 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: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 240 - Time: 1.522 Solver_block: 200 / 240 - Time: 1.570 Solver_block: 240 / 240 - Time: 0.698 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.818 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:22:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:51]------------------------- 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): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.792143029999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.244688339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.617802440000000 Atomic positions (fractional): 1 I 0.52705649403873 0.75000000000000 0.33208823161726 126.904 2 I 0.47294350596127 0.25000000000000 0.66791176838274 126.904 3 I 0.02705649403873 0.75000000000000 0.16791176838274 126.904 4 I 0.97294350596127 0.25000000000000 0.83208823161726 126.904 5 I 0.85676092778710 0.25000000000000 0.43034419308621 126.904 6 I 0.14323907221290 0.75000000000000 0.56965580691379 126.904 7 I 0.35676092778710 0.25000000000000 0.06965580691379 126.904 8 I 0.64323907221290 0.75000000000000 0.93034419308621 126.904 9 Ba 0.74787116600185 0.75000000000000 0.62011149461768 137.327 10 Ba 0.25212883399815 0.25000000000000 0.37988850538232 137.327 11 Ba 0.24787116600185 0.75000000000000 0.87988850538232 137.327 12 Ba 0.75212883399815 0.25000000000000 0.12011149461768 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.584286059999997 0.000000000000000 0.000000000000000 b 0.000000000000000 15.734065019999994 0.000000000000000 c 0.000000000000000 0.000000000000000 21.235604880000000 Atomic positions (fractional): 1 I 0.26352824701937 0.25000000000000 0.16604411580863 126.904 > 1 2 I 0.76352824701936 0.25000000000000 0.16604411580863 126.904 > 1 3 I 0.26352824701937 0.58333333333333 0.16604411580863 126.904 > 1 4 I 0.76352824701936 0.58333333333333 0.16604411580863 126.904 > 1 5 I 0.26352824701937 0.91666666666667 0.16604411580863 126.904 > 1 6 I 0.76352824701936 0.91666666666667 0.16604411580863 126.904 > 1 7 I 0.26352824701937 0.25000000000000 0.66604411580863 126.904 > 1 8 I 0.76352824701936 0.25000000000000 0.66604411580863 126.904 > 1 9 I 0.26352824701937 0.58333333333333 0.66604411580863 126.904 > 1 10 I 0.76352824701936 0.58333333333333 0.66604411580863 126.904 > 1 11 I 0.26352824701937 0.91666666666667 0.66604411580863 126.904 > 1 12 I 0.76352824701936 0.91666666666667 0.66604411580863 126.904 > 1 13 I 0.23647175298063 0.08333333333333 0.33395588419137 126.904 > 13 14 I 0.73647175298064 0.08333333333333 0.33395588419137 126.904 > 13 15 I 0.23647175298063 0.41666666666667 0.33395588419137 126.904 > 13 16 I 0.73647175298064 0.41666666666667 0.33395588419137 126.904 > 13 17 I 0.23647175298063 0.75000000000000 0.33395588419137 126.904 > 13 18 I 0.73647175298064 0.75000000000000 0.33395588419137 126.904 > 13 19 I 0.23647175298063 0.08333333333333 0.83395588419137 126.904 > 13 20 I 0.73647175298064 0.08333333333333 0.83395588419137 126.904 > 13 21 I 0.23647175298063 0.41666666666667 0.83395588419137 126.904 > 13 22 I 0.73647175298064 0.41666666666667 0.83395588419137 126.904 > 13 23 I 0.23647175298063 0.75000000000000 0.83395588419137 126.904 > 13 24 I 0.73647175298064 0.75000000000000 0.83395588419137 126.904 > 13 25 I 0.01352824701936 0.25000000000000 0.08395588419137 126.904 > 25 26 I 0.51352824701936 0.25000000000000 0.08395588419137 126.904 > 25 27 I 0.01352824701936 0.58333333333333 0.08395588419137 126.904 > 25 28 I 0.51352824701936 0.58333333333333 0.08395588419137 126.904 > 25 29 I 0.01352824701936 0.91666666666667 0.08395588419137 126.904 > 25 30 I 0.51352824701936 0.91666666666667 0.08395588419137 126.904 > 25 31 I 0.01352824701936 0.25000000000000 0.58395588419137 126.904 > 25 32 I 0.51352824701936 0.25000000000000 0.58395588419137 126.904 > 25 33 I 0.01352824701936 0.58333333333333 0.58395588419137 126.904 > 25 34 I 0.51352824701936 0.58333333333333 0.58395588419137 126.904 > 25 35 I 0.01352824701936 0.91666666666667 0.58395588419137 126.904 > 25 36 I 0.51352824701936 0.91666666666667 0.58395588419137 126.904 > 25 37 I 0.48647175298063 0.08333333333333 0.41604411580863 126.904 > 37 38 I 0.98647175298064 0.08333333333333 0.41604411580863 126.904 > 37 39 I 0.48647175298063 0.41666666666667 0.41604411580863 126.904 > 37 40 I 0.98647175298064 0.41666666666667 0.41604411580863 126.904 > 37 41 I 0.48647175298063 0.75000000000000 0.41604411580863 126.904 > 37 42 I 0.98647175298064 0.75000000000000 0.41604411580863 126.904 > 37 43 I 0.48647175298063 0.08333333333333 0.91604411580863 126.904 > 37 44 I 0.98647175298064 0.08333333333333 0.91604411580863 126.904 > 37 45 I 0.48647175298063 0.41666666666667 0.91604411580863 126.904 > 37 46 I 0.98647175298064 0.41666666666667 0.91604411580863 126.904 > 37 47 I 0.48647175298063 0.75000000000000 0.91604411580863 126.904 > 37 48 I 0.98647175298064 0.75000000000000 0.91604411580863 126.904 > 37 49 I 0.42838046389355 0.08333333333333 0.21517209654310 126.904 > 49 50 I 0.92838046389355 0.08333333333333 0.21517209654310 126.904 > 49 51 I 0.42838046389355 0.41666666666667 0.21517209654310 126.904 > 49 52 I 0.92838046389355 0.41666666666667 0.21517209654310 126.904 > 49 53 I 0.42838046389355 0.75000000000000 0.21517209654310 126.904 > 49 54 I 0.92838046389355 0.75000000000000 0.21517209654310 126.904 > 49 55 I 0.42838046389355 0.08333333333333 0.71517209654310 126.904 > 49 56 I 0.92838046389355 0.08333333333333 0.71517209654310 126.904 > 49 57 I 0.42838046389355 0.41666666666667 0.71517209654310 126.904 > 49 58 I 0.92838046389355 0.41666666666667 0.71517209654310 126.904 > 49 59 I 0.42838046389355 0.75000000000000 0.71517209654310 126.904 > 49 60 I 0.92838046389355 0.75000000000000 0.71517209654310 126.904 > 49 61 I 0.07161953610645 0.25000000000000 0.28482790345690 126.904 > 61 62 I 0.57161953610645 0.25000000000000 0.28482790345690 126.904 > 61 63 I 0.07161953610645 0.58333333333333 0.28482790345690 126.904 > 61 64 I 0.57161953610645 0.58333333333333 0.28482790345690 126.904 > 61 65 I 0.07161953610645 0.91666666666667 0.28482790345690 126.904 > 61 66 I 0.57161953610645 0.91666666666667 0.28482790345690 126.904 > 61 67 I 0.07161953610645 0.25000000000000 0.78482790345690 126.904 > 61 68 I 0.57161953610645 0.25000000000000 0.78482790345690 126.904 > 61 69 I 0.07161953610645 0.58333333333333 0.78482790345690 126.904 > 61 70 I 0.57161953610645 0.58333333333333 0.78482790345690 126.904 > 61 71 I 0.07161953610645 0.91666666666667 0.78482790345690 126.904 > 61 72 I 0.57161953610645 0.91666666666667 0.78482790345690 126.904 > 61 73 I 0.17838046389355 0.08333333333333 0.03482790345690 126.904 > 73 74 I 0.67838046389355 0.08333333333333 0.03482790345690 126.904 > 73 75 I 0.17838046389355 0.41666666666667 0.03482790345690 126.904 > 73 76 I 0.67838046389355 0.41666666666667 0.03482790345690 126.904 > 73 77 I 0.17838046389355 0.75000000000000 0.03482790345690 126.904 > 73 78 I 0.67838046389355 0.75000000000000 0.03482790345690 126.904 > 73 79 I 0.17838046389355 0.08333333333333 0.53482790345690 126.904 > 73 80 I 0.67838046389355 0.08333333333333 0.53482790345690 126.904 > 73 81 I 0.17838046389355 0.41666666666667 0.53482790345690 126.904 > 73 82 I 0.67838046389355 0.41666666666667 0.53482790345690 126.904 > 73 83 I 0.17838046389355 0.75000000000000 0.53482790345690 126.904 > 73 84 I 0.67838046389355 0.75000000000000 0.53482790345690 126.904 > 73 85 I 0.32161953610645 0.25000000000000 0.46517209654310 126.904 > 85 86 I 0.82161953610645 0.25000000000000 0.46517209654310 126.904 > 85 87 I 0.32161953610645 0.58333333333333 0.46517209654310 126.904 > 85 88 I 0.82161953610645 0.58333333333333 0.46517209654310 126.904 > 85 89 I 0.32161953610645 0.91666666666667 0.46517209654310 126.904 > 85 90 I 0.82161953610645 0.91666666666667 0.46517209654310 126.904 > 85 91 I 0.32161953610645 0.25000000000000 0.96517209654310 126.904 > 85 92 I 0.82161953610645 0.25000000000000 0.96517209654310 126.904 > 85 93 I 0.32161953610645 0.58333333333333 0.96517209654310 126.904 > 85 94 I 0.82161953610645 0.58333333333333 0.96517209654310 126.904 > 85 95 I 0.32161953610645 0.91666666666667 0.96517209654310 126.904 > 85 96 I 0.82161953610645 0.91666666666667 0.96517209654310 126.904 > 85 97 Ba 0.37393558300092 0.25000000000000 0.31005574730884 137.327 > 97 98 Ba 0.87393558300092 0.25000000000000 0.31005574730884 137.327 > 97 99 Ba 0.37393558300092 0.58333333333333 0.31005574730884 137.327 > 97 100 Ba 0.87393558300092 0.58333333333333 0.31005574730884 137.327 > 97 101 Ba 0.37393558300092 0.91666666666667 0.31005574730884 137.327 > 97 102 Ba 0.87393558300092 0.91666666666667 0.31005574730884 137.327 > 97 103 Ba 0.37393558300092 0.25000000000000 0.81005574730884 137.327 > 97 104 Ba 0.87393558300092 0.25000000000000 0.81005574730884 137.327 > 97 105 Ba 0.37393558300092 0.58333333333333 0.81005574730884 137.327 > 97 106 Ba 0.87393558300092 0.58333333333333 0.81005574730884 137.327 > 97 107 Ba 0.37393558300092 0.91666666666667 0.81005574730884 137.327 > 97 108 Ba 0.87393558300092 0.91666666666667 0.81005574730884 137.327 > 97 109 Ba 0.12606441699908 0.08333333333333 0.18994425269116 137.327 > 109 110 Ba 0.62606441699908 0.08333333333333 0.18994425269116 137.327 > 109 111 Ba 0.12606441699908 0.41666666666667 0.18994425269116 137.327 > 109 112 Ba 0.62606441699908 0.41666666666667 0.18994425269116 137.327 > 109 113 Ba 0.12606441699908 0.75000000000000 0.18994425269116 137.327 > 109 114 Ba 0.62606441699908 0.75000000000000 0.18994425269116 137.327 > 109 115 Ba 0.12606441699908 0.08333333333333 0.68994425269116 137.327 > 109 116 Ba 0.62606441699908 0.08333333333333 0.68994425269116 137.327 > 109 117 Ba 0.12606441699908 0.41666666666667 0.68994425269116 137.327 > 109 118 Ba 0.62606441699908 0.41666666666667 0.68994425269116 137.327 > 109 119 Ba 0.12606441699908 0.75000000000000 0.68994425269116 137.327 > 109 120 Ba 0.62606441699908 0.75000000000000 0.68994425269116 137.327 > 109 121 Ba 0.12393558300092 0.25000000000000 0.43994425269116 137.327 > 121 122 Ba 0.62393558300092 0.25000000000000 0.43994425269116 137.327 > 121 123 Ba 0.12393558300092 0.58333333333333 0.43994425269116 137.327 > 121 124 Ba 0.62393558300092 0.58333333333333 0.43994425269116 137.327 > 121 125 Ba 0.12393558300092 0.91666666666667 0.43994425269116 137.327 > 121 126 Ba 0.62393558300092 0.91666666666667 0.43994425269116 137.327 > 121 127 Ba 0.12393558300092 0.25000000000000 0.93994425269116 137.327 > 121 128 Ba 0.62393558300092 0.25000000000000 0.93994425269116 137.327 > 121 129 Ba 0.12393558300092 0.58333333333333 0.93994425269116 137.327 > 121 130 Ba 0.62393558300092 0.58333333333333 0.93994425269116 137.327 > 121 131 Ba 0.12393558300092 0.91666666666667 0.93994425269116 137.327 > 121 132 Ba 0.62393558300092 0.91666666666667 0.93994425269116 137.327 > 121 133 Ba 0.37606441699908 0.08333333333333 0.06005574730884 137.327 > 133 134 Ba 0.87606441699908 0.08333333333333 0.06005574730884 137.327 > 133 135 Ba 0.37606441699908 0.41666666666667 0.06005574730884 137.327 > 133 136 Ba 0.87606441699908 0.41666666666667 0.06005574730884 137.327 > 133 137 Ba 0.37606441699908 0.75000000000000 0.06005574730884 137.327 > 133 138 Ba 0.87606441699908 0.75000000000000 0.06005574730884 137.327 > 133 139 Ba 0.37606441699908 0.08333333333333 0.56005574730884 137.327 > 133 140 Ba 0.87606441699908 0.08333333333333 0.56005574730884 137.327 > 133 141 Ba 0.37606441699908 0.41666666666667 0.56005574730884 137.327 > 133 142 Ba 0.87606441699908 0.41666666666667 0.56005574730884 137.327 > 133 143 Ba 0.37606441699908 0.75000000000000 0.56005574730884 137.327 > 133 144 Ba 0.87606441699908 0.75000000000000 0.56005574730884 137.327 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5941330 0.0000000 0.0000000 0.0000000 4.5929018 0.0000000 0.0000000 0.0000000 4.6220071 -------------------------- Born effective charges -------------------------- 1 I -1.4195077 0.0000000 0.0694044 0.0000000 -1.5344102 0.0000000 0.1232684 0.0000000 -1.2817192 2 I -1.4195077 0.0000000 0.0694044 0.0000000 -1.5344102 0.0000000 0.1232684 0.0000000 -1.2817192 3 I -1.4195077 0.0000000 -0.0694044 0.0000000 -1.5344102 0.0000000 -0.1232684 0.0000000 -1.2817192 4 I -1.4195077 0.0000000 -0.0694044 0.0000000 -1.5344102 0.0000000 -0.1232684 0.0000000 -1.2817192 5 I -1.2545595 0.0000000 0.1109868 0.0000000 -1.2040104 0.0000000 0.1293605 0.0000000 -1.5195710 6 I -1.2545595 0.0000000 0.1109868 0.0000000 -1.2040104 0.0000000 0.1293605 0.0000000 -1.5195710 7 I -1.2545595 0.0000000 -0.1109868 0.0000000 -1.2040104 0.0000000 -0.1293605 0.0000000 -1.5195710 8 I -1.2545595 0.0000000 -0.1109868 0.0000000 -1.2040104 0.0000000 -0.1293605 0.0000000 -1.5195710 9 Ba 2.6740673 0.0000000 -0.0840130 0.0000000 2.7384205 0.0000000 -0.1138302 0.0000000 2.8012901 10 Ba 2.6740673 0.0000000 -0.0840130 0.0000000 2.7384205 0.0000000 -0.1138302 0.0000000 2.8012901 11 Ba 2.6740673 0.0000000 0.0840130 0.0000000 2.7384205 0.0000000 0.1138302 0.0000000 2.8012901 12 Ba 2.6740673 0.0000000 0.0840130 0.0000000 2.7384205 0.0000000 0.1138302 0.0000000 2.8012901 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:23:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:07]------------------------- 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): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.792143029999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.244688339999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.617802440000000 Atomic positions (fractional): 1 I 0.52705649403873 0.75000000000000 0.33208823161726 126.904 2 I 0.47294350596127 0.25000000000000 0.66791176838274 126.904 3 I 0.02705649403873 0.75000000000000 0.16791176838274 126.904 4 I 0.97294350596127 0.25000000000000 0.83208823161726 126.904 5 I 0.85676092778710 0.25000000000000 0.43034419308621 126.904 6 I 0.14323907221290 0.75000000000000 0.56965580691379 126.904 7 I 0.35676092778710 0.25000000000000 0.06965580691379 126.904 8 I 0.64323907221290 0.75000000000000 0.93034419308621 126.904 9 Ba 0.74787116600185 0.75000000000000 0.62011149461768 137.327 10 Ba 0.25212883399815 0.25000000000000 0.37988850538232 137.327 11 Ba 0.24787116600185 0.75000000000000 0.87988850538232 137.327 12 Ba 0.75212883399815 0.25000000000000 0.12011149461768 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.584286059999997 0.000000000000000 0.000000000000000 b 0.000000000000000 15.734065019999994 0.000000000000000 c 0.000000000000000 0.000000000000000 21.235604880000000 Atomic positions (fractional): 1 I 0.26352824701937 0.25000000000000 0.16604411580863 126.904 > 1 2 I 0.76352824701936 0.25000000000000 0.16604411580863 126.904 > 1 3 I 0.26352824701937 0.58333333333333 0.16604411580863 126.904 > 1 4 I 0.76352824701936 0.58333333333333 0.16604411580863 126.904 > 1 5 I 0.26352824701937 0.91666666666667 0.16604411580863 126.904 > 1 6 I 0.76352824701936 0.91666666666667 0.16604411580863 126.904 > 1 7 I 0.26352824701937 0.25000000000000 0.66604411580863 126.904 > 1 8 I 0.76352824701936 0.25000000000000 0.66604411580863 126.904 > 1 9 I 0.26352824701937 0.58333333333333 0.66604411580863 126.904 > 1 10 I 0.76352824701936 0.58333333333333 0.66604411580863 126.904 > 1 11 I 0.26352824701937 0.91666666666667 0.66604411580863 126.904 > 1 12 I 0.76352824701936 0.91666666666667 0.66604411580863 126.904 > 1 13 I 0.23647175298063 0.08333333333333 0.33395588419137 126.904 > 13 14 I 0.73647175298064 0.08333333333333 0.33395588419137 126.904 > 13 15 I 0.23647175298063 0.41666666666667 0.33395588419137 126.904 > 13 16 I 0.73647175298064 0.41666666666667 0.33395588419137 126.904 > 13 17 I 0.23647175298063 0.75000000000000 0.33395588419137 126.904 > 13 18 I 0.73647175298064 0.75000000000000 0.33395588419137 126.904 > 13 19 I 0.23647175298063 0.08333333333333 0.83395588419137 126.904 > 13 20 I 0.73647175298064 0.08333333333333 0.83395588419137 126.904 > 13 21 I 0.23647175298063 0.41666666666667 0.83395588419137 126.904 > 13 22 I 0.73647175298064 0.41666666666667 0.83395588419137 126.904 > 13 23 I 0.23647175298063 0.75000000000000 0.83395588419137 126.904 > 13 24 I 0.73647175298064 0.75000000000000 0.83395588419137 126.904 > 13 25 I 0.01352824701936 0.25000000000000 0.08395588419137 126.904 > 25 26 I 0.51352824701936 0.25000000000000 0.08395588419137 126.904 > 25 27 I 0.01352824701936 0.58333333333333 0.08395588419137 126.904 > 25 28 I 0.51352824701936 0.58333333333333 0.08395588419137 126.904 > 25 29 I 0.01352824701936 0.91666666666667 0.08395588419137 126.904 > 25 30 I 0.51352824701936 0.91666666666667 0.08395588419137 126.904 > 25 31 I 0.01352824701936 0.25000000000000 0.58395588419137 126.904 > 25 32 I 0.51352824701936 0.25000000000000 0.58395588419137 126.904 > 25 33 I 0.01352824701936 0.58333333333333 0.58395588419137 126.904 > 25 34 I 0.51352824701936 0.58333333333333 0.58395588419137 126.904 > 25 35 I 0.01352824701936 0.91666666666667 0.58395588419137 126.904 > 25 36 I 0.51352824701936 0.91666666666667 0.58395588419137 126.904 > 25 37 I 0.48647175298063 0.08333333333333 0.41604411580863 126.904 > 37 38 I 0.98647175298064 0.08333333333333 0.41604411580863 126.904 > 37 39 I 0.48647175298063 0.41666666666667 0.41604411580863 126.904 > 37 40 I 0.98647175298064 0.41666666666667 0.41604411580863 126.904 > 37 41 I 0.48647175298063 0.75000000000000 0.41604411580863 126.904 > 37 42 I 0.98647175298064 0.75000000000000 0.41604411580863 126.904 > 37 43 I 0.48647175298063 0.08333333333333 0.91604411580863 126.904 > 37 44 I 0.98647175298064 0.08333333333333 0.91604411580863 126.904 > 37 45 I 0.48647175298063 0.41666666666667 0.91604411580863 126.904 > 37 46 I 0.98647175298064 0.41666666666667 0.91604411580863 126.904 > 37 47 I 0.48647175298063 0.75000000000000 0.91604411580863 126.904 > 37 48 I 0.98647175298064 0.75000000000000 0.91604411580863 126.904 > 37 49 I 0.42838046389355 0.08333333333333 0.21517209654310 126.904 > 49 50 I 0.92838046389355 0.08333333333333 0.21517209654310 126.904 > 49 51 I 0.42838046389355 0.41666666666667 0.21517209654310 126.904 > 49 52 I 0.92838046389355 0.41666666666667 0.21517209654310 126.904 > 49 53 I 0.42838046389355 0.75000000000000 0.21517209654310 126.904 > 49 54 I 0.92838046389355 0.75000000000000 0.21517209654310 126.904 > 49 55 I 0.42838046389355 0.08333333333333 0.71517209654310 126.904 > 49 56 I 0.92838046389355 0.08333333333333 0.71517209654310 126.904 > 49 57 I 0.42838046389355 0.41666666666667 0.71517209654310 126.904 > 49 58 I 0.92838046389355 0.41666666666667 0.71517209654310 126.904 > 49 59 I 0.42838046389355 0.75000000000000 0.71517209654310 126.904 > 49 60 I 0.92838046389355 0.75000000000000 0.71517209654310 126.904 > 49 61 I 0.07161953610645 0.25000000000000 0.28482790345690 126.904 > 61 62 I 0.57161953610645 0.25000000000000 0.28482790345690 126.904 > 61 63 I 0.07161953610645 0.58333333333333 0.28482790345690 126.904 > 61 64 I 0.57161953610645 0.58333333333333 0.28482790345690 126.904 > 61 65 I 0.07161953610645 0.91666666666667 0.28482790345690 126.904 > 61 66 I 0.57161953610645 0.91666666666667 0.28482790345690 126.904 > 61 67 I 0.07161953610645 0.25000000000000 0.78482790345690 126.904 > 61 68 I 0.57161953610645 0.25000000000000 0.78482790345690 126.904 > 61 69 I 0.07161953610645 0.58333333333333 0.78482790345690 126.904 > 61 70 I 0.57161953610645 0.58333333333333 0.78482790345690 126.904 > 61 71 I 0.07161953610645 0.91666666666667 0.78482790345690 126.904 > 61 72 I 0.57161953610645 0.91666666666667 0.78482790345690 126.904 > 61 73 I 0.17838046389355 0.08333333333333 0.03482790345690 126.904 > 73 74 I 0.67838046389355 0.08333333333333 0.03482790345690 126.904 > 73 75 I 0.17838046389355 0.41666666666667 0.03482790345690 126.904 > 73 76 I 0.67838046389355 0.41666666666667 0.03482790345690 126.904 > 73 77 I 0.17838046389355 0.75000000000000 0.03482790345690 126.904 > 73 78 I 0.67838046389355 0.75000000000000 0.03482790345690 126.904 > 73 79 I 0.17838046389355 0.08333333333333 0.53482790345690 126.904 > 73 80 I 0.67838046389355 0.08333333333333 0.53482790345690 126.904 > 73 81 I 0.17838046389355 0.41666666666667 0.53482790345690 126.904 > 73 82 I 0.67838046389355 0.41666666666667 0.53482790345690 126.904 > 73 83 I 0.17838046389355 0.75000000000000 0.53482790345690 126.904 > 73 84 I 0.67838046389355 0.75000000000000 0.53482790345690 126.904 > 73 85 I 0.32161953610645 0.25000000000000 0.46517209654310 126.904 > 85 86 I 0.82161953610645 0.25000000000000 0.46517209654310 126.904 > 85 87 I 0.32161953610645 0.58333333333333 0.46517209654310 126.904 > 85 88 I 0.82161953610645 0.58333333333333 0.46517209654310 126.904 > 85 89 I 0.32161953610645 0.91666666666667 0.46517209654310 126.904 > 85 90 I 0.82161953610645 0.91666666666667 0.46517209654310 126.904 > 85 91 I 0.32161953610645 0.25000000000000 0.96517209654310 126.904 > 85 92 I 0.82161953610645 0.25000000000000 0.96517209654310 126.904 > 85 93 I 0.32161953610645 0.58333333333333 0.96517209654310 126.904 > 85 94 I 0.82161953610645 0.58333333333333 0.96517209654310 126.904 > 85 95 I 0.32161953610645 0.91666666666667 0.96517209654310 126.904 > 85 96 I 0.82161953610645 0.91666666666667 0.96517209654310 126.904 > 85 97 Ba 0.37393558300092 0.25000000000000 0.31005574730884 137.327 > 97 98 Ba 0.87393558300092 0.25000000000000 0.31005574730884 137.327 > 97 99 Ba 0.37393558300092 0.58333333333333 0.31005574730884 137.327 > 97 100 Ba 0.87393558300092 0.58333333333333 0.31005574730884 137.327 > 97 101 Ba 0.37393558300092 0.91666666666667 0.31005574730884 137.327 > 97 102 Ba 0.87393558300092 0.91666666666667 0.31005574730884 137.327 > 97 103 Ba 0.37393558300092 0.25000000000000 0.81005574730884 137.327 > 97 104 Ba 0.87393558300092 0.25000000000000 0.81005574730884 137.327 > 97 105 Ba 0.37393558300092 0.58333333333333 0.81005574730884 137.327 > 97 106 Ba 0.87393558300092 0.58333333333333 0.81005574730884 137.327 > 97 107 Ba 0.37393558300092 0.91666666666667 0.81005574730884 137.327 > 97 108 Ba 0.87393558300092 0.91666666666667 0.81005574730884 137.327 > 97 109 Ba 0.12606441699908 0.08333333333333 0.18994425269116 137.327 > 109 110 Ba 0.62606441699908 0.08333333333333 0.18994425269116 137.327 > 109 111 Ba 0.12606441699908 0.41666666666667 0.18994425269116 137.327 > 109 112 Ba 0.62606441699908 0.41666666666667 0.18994425269116 137.327 > 109 113 Ba 0.12606441699908 0.75000000000000 0.18994425269116 137.327 > 109 114 Ba 0.62606441699908 0.75000000000000 0.18994425269116 137.327 > 109 115 Ba 0.12606441699908 0.08333333333333 0.68994425269116 137.327 > 109 116 Ba 0.62606441699908 0.08333333333333 0.68994425269116 137.327 > 109 117 Ba 0.12606441699908 0.41666666666667 0.68994425269116 137.327 > 109 118 Ba 0.62606441699908 0.41666666666667 0.68994425269116 137.327 > 109 119 Ba 0.12606441699908 0.75000000000000 0.68994425269116 137.327 > 109 120 Ba 0.62606441699908 0.75000000000000 0.68994425269116 137.327 > 109 121 Ba 0.12393558300092 0.25000000000000 0.43994425269116 137.327 > 121 122 Ba 0.62393558300092 0.25000000000000 0.43994425269116 137.327 > 121 123 Ba 0.12393558300092 0.58333333333333 0.43994425269116 137.327 > 121 124 Ba 0.62393558300092 0.58333333333333 0.43994425269116 137.327 > 121 125 Ba 0.12393558300092 0.91666666666667 0.43994425269116 137.327 > 121 126 Ba 0.62393558300092 0.91666666666667 0.43994425269116 137.327 > 121 127 Ba 0.12393558300092 0.25000000000000 0.93994425269116 137.327 > 121 128 Ba 0.62393558300092 0.25000000000000 0.93994425269116 137.327 > 121 129 Ba 0.12393558300092 0.58333333333333 0.93994425269116 137.327 > 121 130 Ba 0.62393558300092 0.58333333333333 0.93994425269116 137.327 > 121 131 Ba 0.12393558300092 0.91666666666667 0.93994425269116 137.327 > 121 132 Ba 0.62393558300092 0.91666666666667 0.93994425269116 137.327 > 121 133 Ba 0.37606441699908 0.08333333333333 0.06005574730884 137.327 > 133 134 Ba 0.87606441699908 0.08333333333333 0.06005574730884 137.327 > 133 135 Ba 0.37606441699908 0.41666666666667 0.06005574730884 137.327 > 133 136 Ba 0.87606441699908 0.41666666666667 0.06005574730884 137.327 > 133 137 Ba 0.37606441699908 0.75000000000000 0.06005574730884 137.327 > 133 138 Ba 0.87606441699908 0.75000000000000 0.06005574730884 137.327 > 133 139 Ba 0.37606441699908 0.08333333333333 0.56005574730884 137.327 > 133 140 Ba 0.87606441699908 0.08333333333333 0.56005574730884 137.327 > 133 141 Ba 0.37606441699908 0.41666666666667 0.56005574730884 137.327 > 133 142 Ba 0.87606441699908 0.41666666666667 0.56005574730884 137.327 > 133 143 Ba 0.37606441699908 0.75000000000000 0.56005574730884 137.327 > 133 144 Ba 0.87606441699908 0.75000000000000 0.56005574730884 137.327 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5941330 0.0000000 0.0000000 0.0000000 4.5929018 0.0000000 0.0000000 0.0000000 4.6220071 -------------------------- Born effective charges -------------------------- 1 I -1.4195077 0.0000000 0.0694044 0.0000000 -1.5344102 0.0000000 0.1232684 0.0000000 -1.2817192 2 I -1.4195077 0.0000000 0.0694044 0.0000000 -1.5344102 0.0000000 0.1232684 0.0000000 -1.2817192 3 I -1.4195077 0.0000000 -0.0694044 0.0000000 -1.5344102 0.0000000 -0.1232684 0.0000000 -1.2817192 4 I -1.4195077 0.0000000 -0.0694044 0.0000000 -1.5344102 0.0000000 -0.1232684 0.0000000 -1.2817192 5 I -1.2545595 0.0000000 0.1109868 0.0000000 -1.2040104 0.0000000 0.1293605 0.0000000 -1.5195710 6 I -1.2545595 0.0000000 0.1109868 0.0000000 -1.2040104 0.0000000 0.1293605 0.0000000 -1.5195710 7 I -1.2545595 0.0000000 -0.1109868 0.0000000 -1.2040104 0.0000000 -0.1293605 0.0000000 -1.5195710 8 I -1.2545595 0.0000000 -0.1109868 0.0000000 -1.2040104 0.0000000 -0.1293605 0.0000000 -1.5195710 9 Ba 2.6740673 0.0000000 -0.0840130 0.0000000 2.7384205 0.0000000 -0.1138302 0.0000000 2.8012901 10 Ba 2.6740673 0.0000000 -0.0840130 0.0000000 2.7384205 0.0000000 -0.1138302 0.0000000 2.8012901 11 Ba 2.6740673 0.0000000 0.0840130 0.0000000 2.7384205 0.0000000 0.1138302 0.0000000 2.8012901 12 Ba 2.6740673 0.0000000 0.0840130 0.0000000 2.7384205 0.0000000 0.1138302 0.0000000 2.8012901 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 10 5 ] 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: 0.53, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 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 0.718 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.207 ( 11.010 0.000 0.000) 11.010 0.315 ( 16.272 0.000 0.000) 16.272 0.467 ( 24.213 0.000 0.000) 24.213 0.760 ( 4.257 0.000 0.000) 4.257 0.851 ( 4.436 0.000 0.000) 4.436 0.977 ( -7.441 0.000 0.000) 7.441 1.180 ( -2.376 0.000 0.000) 2.376 1.300 ( -3.517 0.000 0.000) 3.517 1.345 ( 4.245 0.000 0.000) 4.245 1.419 ( -2.156 0.000 0.000) 2.156 1.585 ( -0.873 0.000 0.000) 0.873 1.647 ( -0.717 0.000 0.000) 0.717 1.683 ( -0.186 0.000 0.000) 0.186 1.727 ( -3.973 0.000 0.000) 3.973 1.809 ( -8.733 0.000 0.000) 8.733 1.866 ( -10.072 0.000 0.000) 10.072 1.906 ( -4.929 0.000 0.000) 4.929 1.935 ( 0.455 0.000 0.000) 0.455 1.945 ( 1.391 0.000 0.000) 1.391 2.113 ( 0.751 0.000 0.000) 0.751 2.252 ( 3.570 0.000 0.000) 3.570 2.254 ( -13.030 0.000 0.000) 13.030 2.428 ( 6.282 0.000 0.000) 6.282 2.520 ( 3.637 0.000 0.000) 3.637 2.616 ( 0.583 0.000 0.000) 0.583 2.677 ( 4.211 0.000 0.000) 4.211 2.729 ( 1.442 0.000 0.000) 1.442 2.734 ( 1.615 0.000 0.000) 1.615 2.817 ( -1.598 0.000 0.000) 1.598 2.868 ( 6.516 0.000 0.000) 6.516 2.947 ( -0.717 0.000 0.000) 0.717 2.977 ( -0.980 0.000 0.000) 0.980 3.252 ( 0.285 0.000 0.000) 0.285 3.301 ( 0.304 0.000 0.000) 0.304 3.324 ( 0.467 0.000 0.000) 0.467 3.622 ( -3.291 0.000 0.000) 3.291 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 11.019 0.000 0.000) 11.019 0.609 ( 14.480 0.000 0.000) 14.480 0.798 ( -6.326 0.000 0.000) 6.326 0.860 ( 5.162 0.000 0.000) 5.162 0.928 ( 19.091 0.000 0.000) 19.091 0.968 ( 7.666 0.000 0.000) 7.666 1.105 ( -5.094 0.000 0.000) 5.094 1.205 ( -6.227 0.000 0.000) 6.227 1.321 ( -6.489 0.000 0.000) 6.489 1.428 ( 2.963 0.000 0.000) 2.963 1.543 ( -4.748 0.000 0.000) 4.748 1.632 ( -8.813 0.000 0.000) 8.813 1.634 ( -0.514 0.000 0.000) 0.514 1.660 ( -2.629 0.000 0.000) 2.629 1.684 ( -1.218 0.000 0.000) 1.218 1.739 ( -0.388 0.000 0.000) 0.388 1.777 ( -7.977 0.000 0.000) 7.977 1.946 ( 0.631 0.000 0.000) 0.631 1.961 ( 0.248 0.000 0.000) 0.248 1.994 ( -12.130 0.000 0.000) 12.130 2.158 ( 2.939 0.000 0.000) 2.939 2.269 ( -1.370 0.000 0.000) 1.370 2.537 ( 4.949 0.000 0.000) 4.949 2.602 ( 4.514 0.000 0.000) 4.514 2.628 ( 0.173 0.000 0.000) 0.173 2.742 ( -0.662 0.000 0.000) 0.662 2.763 ( 1.828 0.000 0.000) 1.828 2.770 ( 1.776 0.000 0.000) 1.776 2.803 ( 3.120 0.000 0.000) 3.120 2.931 ( -0.770 0.000 0.000) 0.770 2.939 ( 0.235 0.000 0.000) 0.235 2.952 ( -1.524 0.000 0.000) 1.524 3.286 ( 3.175 0.000 0.000) 3.175 3.310 ( 0.511 0.000 0.000) 0.511 3.339 ( 1.504 0.000 0.000) 1.504 3.535 ( -5.655 0.000 0.000) 5.655 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -10.353 0.000 0.000) 10.353 0.621 ( 10.353 0.000 0.000) 10.353 0.843 ( -8.876 0.000 0.000) 8.876 0.843 ( 8.876 0.000 0.000) 8.876 1.086 ( -4.920 0.000 0.000) 4.920 1.086 ( 4.920 0.000 0.000) 4.920 1.123 ( -7.069 0.000 0.000) 7.069 1.123 ( 7.069 0.000 0.000) 7.069 1.342 ( -15.159 0.000 0.000) 15.159 1.342 ( 15.159 0.000 0.000) 15.159 1.499 ( -5.111 0.000 0.000) 5.111 1.499 ( 5.111 0.000 0.000) 5.111 1.632 ( -0.456 0.000 0.000) 0.456 1.632 ( 0.456 0.000 0.000) 0.456 1.673 ( -1.840 0.000 0.000) 1.840 1.673 ( 1.840 0.000 0.000) 1.840 1.818 ( -6.779 0.000 0.000) 6.779 1.818 ( 6.779 0.000 0.000) 6.779 1.958 ( -0.507 0.000 0.000) 0.507 1.958 ( 0.507 0.000 0.000) 0.507 2.220 ( -3.300 0.000 0.000) 3.300 2.220 ( 3.300 0.000 0.000) 3.300 2.609 ( -2.391 0.000 0.000) 2.391 2.609 ( 2.391 0.000 0.000) 2.391 2.683 ( -4.037 0.000 0.000) 4.037 2.683 ( 4.037 0.000 0.000) 4.037 2.786 ( -0.305 0.000 0.000) 0.305 2.786 ( 0.305 0.000 0.000) 0.305 2.892 ( -4.403 0.000 0.000) 4.403 2.892 ( 4.403 0.000 0.000) 4.403 2.928 ( -0.695 0.000 0.000) 0.695 2.928 ( 0.695 0.000 0.000) 0.695 3.316 ( -0.071 0.000 0.000) 0.071 3.316 ( 0.071 0.000 0.000) 0.071 3.419 ( -6.198 0.000 0.000) 6.198 3.419 ( 6.198 0.000 0.000) 6.198 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 0.000 11.158 0.000) 11.158 0.316 ( 0.000 16.143 0.000) 16.143 0.426 ( 0.000 21.208 0.000) 21.208 0.738 ( 0.000 2.144 0.000) 2.144 0.830 ( 0.000 2.360 0.000) 2.360 1.099 ( 0.000 -3.684 0.000) 3.684 1.101 ( 0.000 3.946 0.000) 3.946 1.276 ( 0.000 7.243 0.000) 7.243 1.444 ( 0.000 0.555 0.000) 0.555 1.493 ( 0.000 11.922 0.000) 11.922 1.541 ( 0.000 -5.312 0.000) 5.312 1.604 ( 0.000 -4.241 0.000) 4.241 1.682 ( 0.000 -0.728 0.000) 0.728 1.737 ( 0.000 -3.197 0.000) 3.197 1.873 ( 0.000 -4.491 0.000) 4.491 1.892 ( 0.000 -3.063 0.000) 3.063 1.949 ( 0.000 0.258 0.000) 0.258 1.983 ( 0.000 -3.052 0.000) 3.052 2.122 ( 0.000 -0.611 0.000) 0.611 2.170 ( 0.000 -1.837 0.000) 1.837 2.170 ( 0.000 -1.647 0.000) 1.647 2.193 ( 0.000 3.096 0.000) 3.096 2.329 ( 0.000 -0.749 0.000) 0.749 2.427 ( 0.000 0.155 0.000) 0.155 2.457 ( 0.000 -1.140 0.000) 1.140 2.613 ( 0.000 -0.675 0.000) 0.675 2.676 ( 0.000 -0.713 0.000) 0.713 2.744 ( 0.000 0.814 0.000) 0.814 2.765 ( 0.000 0.625 0.000) 0.625 2.937 ( 0.000 -4.607 0.000) 4.607 2.961 ( 0.000 0.613 0.000) 0.613 3.214 ( 0.000 -0.146 0.000) 0.146 3.224 ( 0.000 -2.869 0.000) 2.869 3.297 ( 0.000 -0.128 0.000) 0.128 3.309 ( 0.000 -1.086 0.000) 1.086 3.579 ( 0.000 -1.961 0.000) 1.961 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 7.657 7.647 0.000) 10.821 0.290 ( 7.835 6.371 0.000) 10.098 0.689 ( 16.847 13.887 0.000) 21.833 0.747 ( 1.607 -0.551 0.000) 1.699 0.902 ( 6.566 4.419 0.000) 7.915 0.951 ( -6.188 0.350 0.000) 6.198 1.218 ( 1.858 -2.018 0.000) 2.743 1.241 ( -3.589 5.658 0.000) 6.700 1.414 ( -2.264 0.642 0.000) 2.353 1.494 ( -0.351 9.024 0.000) 9.031 1.547 ( -0.045 -4.189 0.000) 4.189 1.609 ( 0.462 -3.441 0.000) 3.472 1.672 ( -5.111 -3.911 0.000) 6.436 1.679 ( 0.298 1.332 0.000) 1.365 1.767 ( -8.557 -4.286 0.000) 9.571 1.866 ( -8.565 0.094 0.000) 8.566 1.914 ( -0.754 0.160 0.000) 0.771 1.942 ( 1.063 -0.599 0.000) 1.221 2.051 ( -3.194 6.016 0.000) 6.811 2.124 ( -0.221 0.709 0.000) 0.743 2.236 ( 1.766 -2.306 0.000) 2.904 2.263 ( -10.989 0.767 0.000) 11.016 2.361 ( 7.690 -10.717 0.000) 13.190 2.409 ( 3.958 -1.831 0.000) 4.361 2.507 ( 4.286 -0.796 0.000) 4.359 2.657 ( 4.042 -0.984 0.000) 4.161 2.696 ( 1.745 -1.169 0.000) 2.100 2.759 ( 1.365 1.716 0.000) 2.193 2.835 ( 4.866 -2.319 0.000) 5.391 2.930 ( -0.660 -3.960 0.000) 4.015 2.964 ( 0.268 0.997 0.000) 1.033 3.089 ( -7.751 8.583 0.000) 11.565 3.224 ( 0.351 -2.702 0.000) 2.725 3.299 ( 0.149 -0.264 0.000) 0.304 3.313 ( 0.447 -1.127 0.000) 1.212 3.568 ( -2.284 -3.975 0.000) 4.584 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 9.197 3.850 0.000) 9.970 0.526 ( 13.976 -4.728 0.000) 14.754 0.783 ( -6.496 -0.712 0.000) 6.535 0.797 ( 2.856 -3.817 0.000) 4.767 1.040 ( 12.156 5.312 0.000) 13.266 1.045 ( 6.799 4.017 0.000) 7.897 1.148 ( -4.591 4.948 0.000) 6.750 1.189 ( -1.863 3.379 0.000) 3.859 1.376 ( -2.384 1.091 0.000) 2.622 1.469 ( -1.828 5.895 0.000) 6.171 1.499 ( -4.881 -4.857 0.000) 6.886 1.581 ( -6.084 -3.281 0.000) 6.912 1.624 ( 1.545 -1.454 0.000) 2.122 1.646 ( -1.663 -0.205 0.000) 1.675 1.687 ( -1.277 2.679 0.000) 2.968 1.755 ( -0.111 1.437 0.000) 1.441 1.846 ( -5.791 5.011 0.000) 7.658 1.967 ( -1.941 0.314 0.000) 1.966 2.017 ( -0.882 5.358 0.000) 5.430 2.030 ( -8.960 2.628 0.000) 9.338 2.134 ( 1.104 -1.647 0.000) 1.983 2.227 ( -2.109 -4.314 0.000) 4.802 2.465 ( 3.664 -9.738 0.000) 10.404 2.485 ( 2.975 -4.806 0.000) 5.652 2.595 ( 4.569 -0.472 0.000) 4.593 2.706 ( -0.262 -1.597 0.000) 1.618 2.760 ( 5.444 -0.950 0.000) 5.527 2.799 ( 2.910 1.893 0.000) 3.472 2.890 ( 0.798 -2.468 0.000) 2.593 2.918 ( -0.604 -3.198 0.000) 3.255 2.961 ( -1.121 0.535 0.000) 1.242 2.974 ( -4.689 8.648 0.000) 9.837 3.256 ( 3.002 -2.747 0.000) 4.070 3.302 ( 0.124 -0.787 0.000) 0.797 3.328 ( 1.428 -1.085 0.000) 1.793 3.495 ( -5.071 -3.658 0.000) 6.253 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -7.952 -0.177 0.000) 7.954 0.622 ( 7.952 -0.177 0.000) 7.954 0.770 ( -7.657 -4.673 0.000) 8.970 0.770 ( 7.657 -4.673 0.000) 8.970 1.057 ( -1.852 -2.005 0.000) 2.729 1.057 ( 1.852 -2.005 0.000) 2.729 1.224 ( -5.667 7.444 0.000) 9.356 1.224 ( 5.667 7.444 0.000) 9.356 1.385 ( -7.222 2.372 0.000) 7.602 1.385 ( 7.222 2.372 0.000) 7.602 1.477 ( -3.324 -1.046 0.000) 3.485 1.477 ( 3.324 -1.046 0.000) 3.485 1.652 ( -1.272 1.648 0.000) 2.082 1.652 ( 1.272 1.648 0.000) 2.082 1.703 ( -7.315 4.320 0.000) 8.495 1.703 ( 7.315 4.320 0.000) 8.495 1.829 ( -6.211 1.627 0.000) 6.420 1.829 ( 6.211 1.627 0.000) 6.420 2.007 ( -0.418 3.588 0.000) 3.612 2.007 ( 0.418 3.588 0.000) 3.612 2.175 ( -2.891 -4.100 0.000) 5.017 2.175 ( 2.891 -4.100 0.000) 5.017 2.507 ( -0.663 -7.549 0.000) 7.578 2.507 ( 0.663 -7.549 0.000) 7.578 2.671 ( -3.203 -0.875 0.000) 3.321 2.671 ( 3.203 -0.875 0.000) 3.321 2.845 ( -1.308 1.179 0.000) 1.761 2.845 ( 1.308 1.179 0.000) 1.761 2.885 ( -1.416 -1.311 0.000) 1.930 2.885 ( 1.416 -1.311 0.000) 1.930 2.935 ( -0.598 2.364 0.000) 2.439 2.935 ( 0.598 2.364 0.000) 2.439 3.298 ( -0.832 -1.862 0.000) 2.039 3.298 ( 0.832 -1.862 0.000) 2.039 3.391 ( -5.223 -2.433 0.000) 5.762 3.391 ( 5.223 -2.433 0.000) 5.762 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 11.587 0.000) 11.587 0.606 ( 0.000 14.021 0.000) 14.021 0.778 ( 0.000 14.823 0.000) 14.823 0.800 ( 0.000 4.255 0.000) 4.255 0.899 ( 0.000 4.854 0.000) 4.854 1.068 ( 0.000 0.391 0.000) 0.391 1.233 ( 0.000 10.213 0.000) 10.213 1.405 ( 0.000 -8.338 0.000) 8.338 1.445 ( 0.000 9.663 0.000) 9.663 1.459 ( 0.000 1.047 0.000) 1.047 1.495 ( 0.000 -4.786 0.000) 4.786 1.654 ( 0.000 -2.417 0.000) 2.417 1.668 ( 0.000 -4.074 0.000) 4.074 1.750 ( 0.000 12.345 0.000) 12.345 1.755 ( 0.000 -7.419 0.000) 7.419 1.812 ( 0.000 -5.194 0.000) 5.194 1.917 ( 0.000 -3.200 0.000) 3.200 1.931 ( 0.000 -2.374 0.000) 2.374 2.081 ( 0.000 -4.020 0.000) 4.020 2.104 ( 0.000 -4.499 0.000) 4.499 2.140 ( 0.000 -1.839 0.000) 1.839 2.247 ( 0.000 1.802 0.000) 1.802 2.301 ( 0.000 -1.754 0.000) 1.754 2.446 ( 0.000 1.750 0.000) 1.750 2.454 ( 0.000 1.193 0.000) 1.193 2.591 ( 0.000 -1.771 0.000) 1.771 2.639 ( 0.000 -3.392 0.000) 3.392 2.722 ( 0.000 -1.489 0.000) 1.489 2.810 ( 0.000 2.128 0.000) 2.128 2.847 ( 0.000 -3.692 0.000) 3.692 2.969 ( 0.000 -0.040 0.000) 0.040 3.155 ( 0.000 -3.864 0.000) 3.864 3.208 ( 0.000 -0.348 0.000) 0.348 3.280 ( 0.000 -1.836 0.000) 1.836 3.294 ( 0.000 -0.290 0.000) 0.290 3.522 ( 0.000 -4.088 0.000) 4.088 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 3.797 9.731 0.000) 10.445 0.505 ( -4.671 13.247 0.000) 14.047 0.759 ( -1.667 2.207 0.000) 2.765 0.880 ( 1.724 6.482 0.000) 6.707 0.995 ( 6.976 4.798 0.000) 8.467 1.013 ( -0.052 3.975 0.000) 3.976 1.282 ( 3.194 8.699 0.000) 9.267 1.330 ( -4.548 0.492 0.000) 4.574 1.424 ( -3.231 0.011 0.000) 3.231 1.460 ( -3.283 -2.546 0.000) 4.155 1.515 ( 2.232 -1.415 0.000) 2.643 1.612 ( -2.645 -1.501 0.000) 3.041 1.639 ( -0.551 0.689 0.000) 0.882 1.685 ( -4.499 -3.861 0.000) 5.929 1.774 ( 1.777 8.076 0.000) 8.269 1.849 ( 2.809 -5.706 0.000) 6.360 1.856 ( -5.843 0.002 0.000) 5.843 1.946 ( 0.789 -0.808 0.000) 1.129 2.105 ( 0.860 -0.718 0.000) 1.120 2.113 ( 1.225 -2.408 0.000) 2.701 2.150 ( -0.186 -4.013 0.000) 4.018 2.271 ( -4.371 -0.180 0.000) 4.375 2.276 ( 2.225 -1.186 0.000) 2.521 2.384 ( -2.903 0.156 0.000) 2.907 2.508 ( 4.241 0.930 0.000) 4.342 2.625 ( 2.929 -2.595 0.000) 3.913 2.650 ( 1.582 -3.945 0.000) 4.251 2.746 ( 1.656 -2.562 0.000) 3.051 2.832 ( 2.162 1.261 0.000) 2.503 2.846 ( -0.164 -3.588 0.000) 3.592 2.968 ( -0.275 -0.694 0.000) 0.747 3.163 ( 1.041 -3.162 0.000) 3.329 3.169 ( -3.611 1.553 0.000) 3.930 3.283 ( 0.413 -1.865 0.000) 1.911 3.292 ( -0.237 -0.471 0.000) 0.528 3.492 ( -2.976 -4.256 0.000) 5.193 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 3.996 2.581 0.000) 4.757 0.542 ( 3.879 4.163 0.000) 5.690 0.757 ( 1.025 0.674 0.000) 1.227 0.811 ( -4.473 3.872 0.000) 5.916 1.053 ( -0.235 -0.728 0.000) 0.765 1.074 ( -1.198 -0.007 0.000) 1.198 1.280 ( 0.867 7.403 0.000) 7.454 1.336 ( 2.293 7.073 0.000) 7.435 1.363 ( -2.454 -1.862 0.000) 3.081 1.364 ( -2.939 -8.105 0.000) 8.621 1.561 ( -3.505 0.774 0.000) 3.589 1.587 ( 2.086 6.955 0.000) 7.261 1.646 ( 4.162 2.901 0.000) 5.073 1.658 ( 1.127 1.190 0.000) 1.639 1.738 ( -4.947 0.793 0.000) 5.010 1.818 ( 2.760 6.186 0.000) 6.774 1.891 ( 0.641 -2.611 0.000) 2.688 1.963 ( 1.595 0.794 0.000) 1.781 2.092 ( -8.026 3.141 0.000) 8.618 2.100 ( -2.290 1.923 0.000) 2.990 2.122 ( -3.938 1.039 0.000) 4.073 2.134 ( -1.007 -2.935 0.000) 3.103 2.321 ( 2.666 -6.028 0.000) 6.591 2.385 ( 0.663 -4.849 0.000) 4.894 2.588 ( 3.873 -0.360 0.000) 3.889 2.660 ( 0.598 -3.753 0.000) 3.800 2.718 ( 4.956 -3.785 0.000) 6.236 2.779 ( 1.993 -3.794 0.000) 4.286 2.840 ( -0.505 -3.570 0.000) 3.605 2.865 ( 0.178 -1.030 0.000) 1.045 2.962 ( 0.448 0.285 0.000) 0.531 3.089 ( -4.560 3.636 0.000) 5.832 3.201 ( 2.779 -2.663 0.000) 3.849 3.282 ( -0.880 -1.206 0.000) 1.493 3.299 ( 1.336 -1.911 0.000) 2.332 3.419 ( -4.370 -4.051 0.000) 5.959 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -1.303 -3.737 0.000) 3.957 0.577 ( 1.303 -3.737 0.000) 3.957 0.768 ( -0.125 4.319 0.000) 4.321 0.768 ( 0.125 4.319 0.000) 4.321 1.027 ( -0.079 -0.710 0.000) 0.714 1.027 ( 0.079 -0.710 0.000) 0.714 1.315 ( -1.854 -2.679 0.000) 3.258 1.315 ( 1.854 -2.679 0.000) 3.258 1.371 ( -0.380 2.482 0.000) 2.511 1.371 ( 0.380 2.482 0.000) 2.511 1.537 ( -2.445 5.501 0.000) 6.020 1.537 ( 2.445 5.501 0.000) 6.020 1.682 ( -1.239 0.375 0.000) 1.295 1.682 ( 1.239 0.375 0.000) 1.295 1.837 ( -10.074 8.552 0.000) 13.215 1.837 ( 10.074 8.552 0.000) 13.215 1.880 ( -4.945 3.787 0.000) 6.229 1.880 ( 4.945 3.787 0.000) 6.229 2.036 ( -3.691 -1.121 0.000) 3.857 2.036 ( 3.691 -1.121 0.000) 3.857 2.115 ( -0.741 -1.129 0.000) 1.350 2.115 ( 0.741 -1.129 0.000) 1.350 2.370 ( -2.103 -6.273 0.000) 6.616 2.370 ( 2.103 -6.273 0.000) 6.616 2.646 ( -2.034 -2.110 0.000) 2.930 2.646 ( 2.034 -2.110 0.000) 2.930 2.803 ( -1.827 -5.438 0.000) 5.736 2.803 ( 1.827 -5.438 0.000) 5.736 2.831 ( -1.034 -2.405 0.000) 2.617 2.831 ( 1.034 -2.405 0.000) 2.617 3.006 ( -3.806 3.525 0.000) 5.188 3.006 ( 3.806 3.525 0.000) 5.188 3.253 ( -2.294 -2.452 0.000) 3.358 3.253 ( 2.294 -2.452 0.000) 3.358 3.342 ( -3.355 -2.707 0.000) 4.311 3.342 ( 3.355 -2.707 0.000) 4.311 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 10.113 0.000) 10.113 0.840 ( 0.000 10.287 0.000) 10.287 0.891 ( 0.000 4.830 0.000) 4.830 0.988 ( 0.000 8.049 0.000) 8.049 1.011 ( 0.000 6.647 0.000) 6.647 1.105 ( 0.000 2.961 0.000) 2.961 1.250 ( 0.000 -7.160 0.000) 7.160 1.393 ( 0.000 0.458 0.000) 0.458 1.438 ( 0.000 -0.545 0.000) 0.545 1.547 ( 0.000 9.649 0.000) 9.649 1.583 ( 0.000 -4.716 0.000) 4.716 1.597 ( 0.000 -2.868 0.000) 2.868 1.604 ( 0.000 0.836 0.000) 0.836 1.626 ( 0.000 2.968 0.000) 2.968 1.702 ( 0.000 -5.941 0.000) 5.941 1.858 ( 0.000 -5.172 0.000) 5.172 1.885 ( 0.000 -0.011 0.000) 0.011 1.916 ( 0.000 2.962 0.000) 2.962 1.973 ( 0.000 -6.750 0.000) 6.750 2.002 ( 0.000 -5.999 0.000) 5.999 2.124 ( 0.000 1.184 0.000) 1.184 2.234 ( 0.000 -3.253 0.000) 3.253 2.285 ( 0.000 0.577 0.000) 0.577 2.486 ( 0.000 2.260 0.000) 2.260 2.495 ( 0.000 2.379 0.000) 2.379 2.546 ( 0.000 -2.856 0.000) 2.856 2.562 ( 0.000 -4.265 0.000) 4.265 2.700 ( 0.000 -0.750 0.000) 0.750 2.814 ( 0.000 -1.970 0.000) 1.970 2.826 ( 0.000 1.864 0.000) 1.864 2.954 ( 0.000 -1.568 0.000) 1.568 3.105 ( 0.000 -0.859 0.000) 0.859 3.206 ( 0.000 0.349 0.000) 0.349 3.242 ( 0.000 -2.122 0.000) 2.122 3.285 ( 0.000 -0.611 0.000) 0.611 3.422 ( 0.000 -6.369 0.000) 6.369 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -0.632 7.812 0.000) 7.838 0.742 ( -7.824 11.095 0.000) 13.576 0.838 ( -2.603 5.872 0.000) 6.423 0.988 ( -3.085 5.075 0.000) 5.939 1.064 ( 2.830 2.078 0.000) 3.511 1.069 ( -1.197 2.538 0.000) 2.806 1.251 ( -0.101 -5.854 0.000) 5.855 1.388 ( -1.422 -1.235 0.000) 1.884 1.425 ( -0.685 2.075 0.000) 2.186 1.451 ( -7.434 0.754 0.000) 7.473 1.601 ( 2.894 0.493 0.000) 2.936 1.605 ( -1.016 -3.050 0.000) 3.214 1.637 ( 5.126 10.350 0.000) 11.550 1.653 ( 0.789 1.270 0.000) 1.495 1.729 ( 3.727 -5.057 0.000) 6.282 1.825 ( -3.089 0.733 0.000) 3.175 1.892 ( 2.279 -4.463 0.000) 5.012 1.906 ( -2.306 -0.691 0.000) 2.407 2.028 ( 4.209 -6.177 0.000) 7.474 2.066 ( 5.845 -2.331 0.000) 6.293 2.126 ( -0.303 1.926 0.000) 1.950 2.240 ( -0.281 -3.201 0.000) 3.213 2.273 ( -1.137 1.047 0.000) 1.545 2.422 ( -5.126 3.387 0.000) 6.144 2.528 ( 2.125 0.548 0.000) 2.195 2.539 ( -0.721 -5.486 0.000) 5.533 2.580 ( 2.322 -3.522 0.000) 4.218 2.706 ( 0.488 -1.183 0.000) 1.280 2.824 ( 0.615 -2.478 0.000) 2.553 2.824 ( -0.175 1.689 0.000) 1.698 2.949 ( -0.043 -1.025 0.000) 1.026 3.122 ( 1.651 -0.930 0.000) 1.895 3.187 ( -2.041 0.710 0.000) 2.161 3.245 ( 0.363 -2.151 0.000) 2.181 3.281 ( -0.592 -0.729 0.000) 0.939 3.396 ( -2.602 -5.962 0.000) 6.505 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -3.556 1.713 0.000) 3.947 0.601 ( -5.974 6.836 0.000) 9.078 0.836 ( 1.750 5.960 0.000) 6.212 0.905 ( -3.667 4.573 0.000) 5.862 1.057 ( -1.084 1.489 0.000) 1.842 1.084 ( -1.377 1.868 0.000) 2.321 1.197 ( -2.659 -7.912 0.000) 8.347 1.325 ( -4.596 -1.113 0.000) 4.729 1.423 ( 2.627 6.275 0.000) 6.803 1.428 ( 0.644 3.527 0.000) 3.585 1.587 ( 0.137 1.796 0.000) 1.801 1.613 ( 0.109 -3.797 0.000) 3.798 1.649 ( -0.773 -3.652 0.000) 3.733 1.737 ( -4.039 2.487 0.000) 4.743 1.817 ( 9.389 9.944 0.000) 13.676 1.830 ( 6.000 -1.424 0.000) 6.166 1.908 ( 2.440 2.052 0.000) 3.188 1.941 ( 3.133 -4.146 0.000) 5.197 2.071 ( 0.095 -2.683 0.000) 2.685 2.087 ( -2.983 -0.412 0.000) 3.011 2.156 ( -1.217 0.981 0.000) 1.563 2.218 ( -6.177 5.480 0.000) 8.257 2.223 ( 2.151 -2.988 0.000) 3.682 2.335 ( -2.577 0.625 0.000) 2.652 2.542 ( 0.938 -7.854 0.000) 7.909 2.558 ( 0.706 -3.555 0.000) 3.624 2.639 ( 3.710 -4.179 0.000) 5.588 2.720 ( 0.779 -1.562 0.000) 1.745 2.816 ( -1.384 -3.042 0.000) 3.342 2.817 ( -0.649 1.285 0.000) 1.440 2.977 ( 3.140 0.560 0.000) 3.189 3.132 ( -3.637 1.299 0.000) 3.862 3.161 ( 2.427 -1.399 0.000) 2.801 3.258 ( 1.096 -2.304 0.000) 2.551 3.258 ( -1.860 -1.319 0.000) 2.280 3.337 ( -3.178 -4.678 0.000) 5.655 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.113 0.956 0.000) 0.963 0.544 ( 0.113 0.956 0.000) 0.963 0.866 ( -1.092 4.099 0.000) 4.242 0.866 ( 1.092 4.099 0.000) 4.242 1.042 ( -0.602 2.312 0.000) 2.389 1.042 ( 0.602 2.312 0.000) 2.389 1.233 ( -4.549 -2.777 0.000) 5.329 1.233 ( 4.549 -2.777 0.000) 5.329 1.443 ( -0.580 3.758 0.000) 3.802 1.443 ( 0.580 3.758 0.000) 3.802 1.619 ( -0.401 -1.206 0.000) 1.271 1.619 ( 0.401 -1.206 0.000) 1.271 1.649 ( -3.253 0.227 0.000) 3.261 1.649 ( 3.253 0.227 0.000) 3.261 1.915 ( -1.252 2.015 0.000) 2.372 1.915 ( 1.252 2.015 0.000) 2.372 2.012 ( -4.339 -3.254 0.000) 5.424 2.012 ( 4.339 -3.254 0.000) 5.424 2.027 ( -8.122 6.361 0.000) 10.316 2.027 ( 8.122 6.361 0.000) 10.316 2.098 ( -0.066 2.539 0.000) 2.540 2.098 ( 0.066 2.539 0.000) 2.540 2.293 ( -3.037 -1.350 0.000) 3.324 2.293 ( 3.037 -1.350 0.000) 3.324 2.558 ( -0.544 -7.236 0.000) 7.256 2.558 ( 0.544 -7.236 0.000) 7.256 2.706 ( -2.711 -4.170 0.000) 4.974 2.706 ( 2.711 -4.170 0.000) 4.974 2.803 ( -0.472 0.206 0.000) 0.515 2.803 ( 0.472 0.206 0.000) 0.515 3.053 ( -4.449 1.272 0.000) 4.627 3.053 ( 4.449 1.272 0.000) 4.627 3.212 ( -2.799 -1.907 0.000) 3.387 3.212 ( 2.799 -1.907 0.000) 3.387 3.287 ( -2.020 -2.959 0.000) 3.583 3.287 ( 2.020 -2.959 0.000) 3.583 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.000 7.011 0.000) 7.011 0.948 ( 0.000 0.084 0.000) 0.084 1.006 ( 0.000 7.652 0.000) 7.652 1.108 ( 0.000 4.591 0.000) 4.591 1.137 ( 0.000 5.913 0.000) 5.913 1.156 ( 0.000 1.851 0.000) 1.851 1.169 ( 0.000 -0.430 0.000) 0.430 1.305 ( 0.000 -7.371 0.000) 7.371 1.482 ( 0.000 -4.947 0.000) 4.947 1.485 ( 0.000 5.027 0.000) 5.027 1.495 ( 0.000 -4.244 0.000) 4.244 1.573 ( 0.000 1.063 0.000) 1.063 1.605 ( 0.000 -3.202 0.000) 3.202 1.731 ( 0.000 3.995 0.000) 3.995 1.734 ( 0.000 -7.476 0.000) 7.476 1.853 ( 0.000 6.469 0.000) 6.469 1.858 ( 0.000 -4.695 0.000) 4.695 1.870 ( 0.000 3.302 0.000) 3.302 1.872 ( 0.000 -5.302 0.000) 5.302 1.933 ( 0.000 2.436 0.000) 2.436 2.099 ( 0.000 -5.250 0.000) 5.250 2.212 ( 0.000 0.853 0.000) 0.853 2.335 ( 0.000 4.612 0.000) 4.612 2.468 ( 0.000 -5.113 0.000) 5.113 2.486 ( 0.000 -3.315 0.000) 3.315 2.511 ( 0.000 -1.352 0.000) 1.352 2.532 ( 0.000 2.653 0.000) 2.653 2.670 ( 0.000 -3.606 0.000) 3.606 2.783 ( 0.000 0.879 0.000) 0.879 2.909 ( 0.000 -3.171 0.000) 3.171 2.925 ( 0.000 8.085 0.000) 8.085 3.119 ( 0.000 1.824 0.000) 1.824 3.201 ( 0.000 -2.154 0.000) 2.154 3.222 ( 0.000 1.181 0.000) 1.181 3.266 ( 0.000 -2.807 0.000) 2.807 3.283 ( 0.000 -6.763 0.000) 6.763 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -4.531 5.953 0.000) 7.482 0.923 ( -8.466 7.872 0.000) 11.560 0.931 ( -1.865 1.166 0.000) 2.199 1.059 ( -5.737 1.744 0.000) 5.997 1.090 ( -0.212 2.147 0.000) 2.158 1.117 ( -1.091 2.830 0.000) 3.033 1.171 ( -2.530 -1.477 0.000) 2.930 1.315 ( 0.649 -5.929 0.000) 5.964 1.490 ( 1.676 1.037 0.000) 1.971 1.495 ( 0.577 5.882 0.000) 5.910 1.539 ( 3.217 -3.132 0.000) 4.490 1.574 ( -1.409 -3.380 0.000) 3.662 1.597 ( 0.579 1.611 0.000) 1.712 1.728 ( 1.661 -0.934 0.000) 1.906 1.809 ( 3.552 -2.417 0.000) 4.296 1.815 ( -4.260 -4.076 0.000) 5.896 1.830 ( -0.270 -3.013 0.000) 3.025 1.904 ( 4.965 -5.972 0.000) 7.766 1.913 ( 5.010 12.885 0.000) 13.825 2.007 ( 4.347 -1.561 0.000) 4.619 2.126 ( 1.861 -4.186 0.000) 4.581 2.223 ( 0.977 1.733 0.000) 1.989 2.324 ( -1.137 4.299 0.000) 4.447 2.441 ( -2.215 -4.533 0.000) 5.045 2.495 ( -2.386 2.737 0.000) 3.631 2.499 ( 1.380 -4.681 0.000) 4.880 2.508 ( -1.840 -1.485 0.000) 2.364 2.674 ( 0.286 -3.697 0.000) 3.708 2.794 ( 0.883 1.273 0.000) 1.550 2.916 ( 1.138 -2.643 0.000) 2.877 2.917 ( -0.909 7.577 0.000) 7.632 3.128 ( 0.919 1.339 0.000) 1.624 3.198 ( -2.408 -0.318 0.000) 2.429 3.203 ( 0.299 -2.173 0.000) 2.194 3.263 ( -1.097 -1.380 0.000) 1.763 3.268 ( -0.764 -6.240 0.000) 6.286 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -5.582 4.873 0.000) 7.410 0.738 ( -9.507 7.046 0.000) 11.834 0.885 ( -2.745 -3.112 0.000) 4.150 0.935 ( -6.046 -1.764 0.000) 6.298 1.111 ( -0.280 1.155 0.000) 1.188 1.115 ( 0.027 4.507 0.000) 4.507 1.156 ( 3.772 4.172 0.000) 5.625 1.312 ( -1.495 -2.349 0.000) 2.784 1.500 ( 0.106 5.187 0.000) 5.188 1.513 ( 0.436 2.774 0.000) 2.808 1.545 ( -0.812 -5.243 0.000) 5.305 1.572 ( -2.164 1.260 0.000) 2.504 1.625 ( 4.150 2.087 0.000) 4.646 1.736 ( -3.548 -2.230 0.000) 4.190 1.778 ( 3.734 -6.161 0.000) 7.204 1.865 ( 2.415 -5.292 0.000) 5.817 1.882 ( 4.419 0.462 0.000) 4.443 2.000 ( 4.169 -4.609 0.000) 6.215 2.013 ( 1.744 3.861 0.000) 4.237 2.053 ( 1.849 1.841 0.000) 2.609 2.150 ( 1.343 0.422 0.000) 1.408 2.253 ( 2.682 3.261 0.000) 4.222 2.293 ( -2.169 3.493 0.000) 4.112 2.410 ( -0.557 -4.946 0.000) 4.977 2.419 ( -5.091 6.478 0.000) 8.239 2.468 ( -2.522 -4.967 0.000) 5.570 2.544 ( 3.266 -5.998 0.000) 6.830 2.665 ( -1.626 -5.005 0.000) 5.262 2.816 ( 1.662 3.159 0.000) 3.569 2.892 ( -1.687 6.269 0.000) 6.492 2.961 ( 3.575 -2.376 0.000) 4.293 3.133 ( -4.298 -2.201 0.000) 4.829 3.152 ( 1.591 0.502 0.000) 1.668 3.214 ( 0.877 -2.225 0.000) 2.392 3.227 ( -2.153 -1.791 0.000) 2.801 3.256 ( -0.910 -2.780 0.000) 2.925 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -2.650 5.758 0.000) 6.338 0.612 ( 2.650 5.758 0.000) 6.338 0.862 ( -1.171 -4.509 0.000) 4.658 0.862 ( 1.171 -4.509 0.000) 4.658 1.111 ( -0.346 4.913 0.000) 4.925 1.111 ( 0.346 4.913 0.000) 4.925 1.249 ( -4.840 2.460 0.000) 5.429 1.249 ( 4.840 2.460 0.000) 5.429 1.508 ( -0.691 2.047 0.000) 2.160 1.508 ( 0.691 2.047 0.000) 2.160 1.543 ( -0.749 -1.030 0.000) 1.273 1.543 ( 0.749 -1.030 0.000) 1.273 1.683 ( -2.329 0.571 0.000) 2.398 1.683 ( 2.329 0.571 0.000) 2.398 1.863 ( -3.589 -9.791 0.000) 10.428 1.863 ( 3.589 -9.791 0.000) 10.428 1.959 ( -3.760 2.438 0.000) 4.481 1.959 ( 3.760 2.438 0.000) 4.481 2.057 ( -2.089 -0.990 0.000) 2.312 2.057 ( 2.089 -0.990 0.000) 2.312 2.228 ( -5.126 5.575 0.000) 7.574 2.228 ( 5.126 5.575 0.000) 7.574 2.323 ( -4.469 4.608 0.000) 6.419 2.323 ( 4.469 4.608 0.000) 6.419 2.423 ( -1.820 -5.418 0.000) 5.716 2.423 ( 1.820 -5.418 0.000) 5.716 2.613 ( -3.601 -5.971 0.000) 6.972 2.613 ( 3.601 -5.971 0.000) 6.972 2.854 ( -2.173 4.774 0.000) 5.245 2.854 ( 2.173 4.774 0.000) 5.245 3.044 ( -4.847 -2.629 0.000) 5.514 3.044 ( 4.847 -2.629 0.000) 5.514 3.187 ( -2.023 -0.367 0.000) 2.056 3.187 ( 2.023 -0.367 0.000) 2.056 3.235 ( -1.232 -2.358 0.000) 2.661 3.235 ( 1.232 -2.358 0.000) 2.661 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.000 -4.105 0.000) 4.105 0.902 ( 0.000 4.105 0.000) 4.105 1.144 ( 0.000 -5.021 0.000) 5.021 1.144 ( 0.000 5.021 0.000) 5.021 1.172 ( 0.000 -1.824 0.000) 1.824 1.172 ( 0.000 1.824 0.000) 1.824 1.194 ( 0.000 -0.588 0.000) 0.588 1.194 ( 0.000 0.588 0.000) 0.588 1.439 ( 0.000 -0.901 0.000) 0.901 1.439 ( 0.000 0.901 0.000) 0.901 1.577 ( 0.000 -2.640 0.000) 2.640 1.577 ( 0.000 2.640 0.000) 2.640 1.611 ( 0.000 -4.133 0.000) 4.133 1.611 ( 0.000 4.133 0.000) 4.133 1.790 ( 0.000 -2.827 0.000) 2.827 1.790 ( 0.000 2.827 0.000) 2.827 1.793 ( 0.000 -0.644 0.000) 0.644 1.793 ( 0.000 0.644 0.000) 0.644 1.998 ( 0.000 -4.785 0.000) 4.785 1.998 ( 0.000 4.785 0.000) 4.785 2.126 ( 0.000 -10.435 0.000) 10.435 2.126 ( 0.000 10.435 0.000) 10.435 2.432 ( 0.000 -1.614 0.000) 1.614 2.432 ( 0.000 1.614 0.000) 1.614 2.440 ( 0.000 -5.554 0.000) 5.554 2.440 ( 0.000 5.554 0.000) 5.554 2.591 ( 0.000 -3.689 0.000) 3.689 2.591 ( 0.000 3.689 0.000) 3.689 2.839 ( 0.000 -3.862 0.000) 3.862 2.839 ( 0.000 3.862 0.000) 3.862 3.102 ( 0.000 -9.707 0.000) 9.707 3.102 ( 0.000 9.707 0.000) 9.707 3.159 ( 0.000 -2.208 0.000) 2.208 3.159 ( 0.000 2.208 0.000) 2.208 3.247 ( 0.000 -1.377 0.000) 1.377 3.247 ( 0.000 1.377 0.000) 1.377 ======================= Grid point 37 (22/72) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -4.127 -5.367 0.000) 6.770 0.870 ( -4.127 5.367 0.000) 6.770 1.037 ( -8.771 -3.852 0.000) 9.579 1.037 ( -8.771 3.852 0.000) 9.579 1.153 ( -1.330 -2.398 0.000) 2.742 1.153 ( -1.330 2.398 0.000) 2.742 1.198 ( 1.350 -5.573 0.000) 5.734 1.198 ( 1.350 5.573 0.000) 5.734 1.475 ( 2.298 -1.214 0.000) 2.599 1.475 ( 2.298 1.214 0.000) 2.599 1.611 ( 2.101 -3.528 0.000) 4.106 1.611 ( 2.101 3.528 0.000) 4.106 1.642 ( 2.279 -5.974 0.000) 6.394 1.642 ( 2.279 5.974 0.000) 6.394 1.753 ( -2.975 -1.491 0.000) 3.328 1.753 ( -2.975 1.491 0.000) 3.328 1.822 ( 3.723 -2.539 0.000) 4.506 1.822 ( 3.723 2.539 0.000) 4.506 2.032 ( 2.367 -3.309 0.000) 4.068 2.032 ( 2.367 3.309 0.000) 4.068 2.157 ( 3.196 -8.872 0.000) 9.430 2.157 ( 3.196 8.872 0.000) 9.430 2.421 ( -0.768 -2.761 0.000) 2.865 2.421 ( -0.768 2.761 0.000) 2.865 2.421 ( -1.941 -5.286 0.000) 5.631 2.421 ( -1.941 5.286 0.000) 5.631 2.585 ( -0.813 -4.835 0.000) 4.903 2.585 ( -0.813 4.835 0.000) 4.903 2.852 ( 1.427 -3.784 0.000) 4.044 2.852 ( 1.427 3.784 0.000) 4.044 3.083 ( -2.001 -9.013 0.000) 9.233 3.083 ( -2.001 9.013 0.000) 9.233 3.162 ( 0.383 -2.069 0.000) 2.104 3.162 ( 0.383 2.069 0.000) 2.104 3.241 ( -0.632 -1.113 0.000) 1.280 3.241 ( -0.632 1.113 0.000) 1.280 ======================= Grid point 39 (23/72) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -4.862 -7.157 0.000) 8.652 0.767 ( -4.862 7.157 0.000) 8.652 0.860 ( -8.881 -5.495 0.000) 10.443 0.860 ( -8.881 5.495 0.000) 10.443 1.176 ( 2.624 -2.922 0.000) 3.927 1.176 ( 2.624 2.922 0.000) 3.927 1.219 ( 0.726 -6.034 0.000) 6.078 1.219 ( 0.726 6.034 0.000) 6.078 1.513 ( 2.001 -1.652 0.000) 2.595 1.513 ( 2.001 1.652 0.000) 2.595 1.609 ( -2.269 -2.089 0.000) 3.084 1.609 ( -2.269 2.089 0.000) 3.084 1.675 ( 1.419 -3.645 0.000) 3.911 1.675 ( 1.419 3.645 0.000) 3.911 1.721 ( -0.593 -5.413 0.000) 5.446 1.721 ( -0.593 5.413 0.000) 5.446 1.920 ( 5.724 -3.238 0.000) 6.576 1.920 ( 5.724 3.238 0.000) 6.576 2.054 ( -0.438 -2.480 0.000) 2.518 2.054 ( -0.438 2.480 0.000) 2.518 2.233 ( 4.302 -5.357 0.000) 6.870 2.233 ( 4.302 5.357 0.000) 6.870 2.372 ( -3.147 -4.661 0.000) 5.624 2.372 ( -3.147 4.661 0.000) 5.624 2.423 ( 1.542 -5.694 0.000) 5.899 2.423 ( 1.542 5.694 0.000) 5.899 2.551 ( -2.873 -6.611 0.000) 7.208 2.551 ( -2.873 6.611 0.000) 7.208 2.894 ( 2.954 -4.296 0.000) 5.214 2.894 ( 2.954 4.296 0.000) 5.214 3.030 ( -3.426 -7.380 0.000) 8.137 3.030 ( -3.426 7.380 0.000) 8.137 3.175 ( 1.010 -1.751 0.000) 2.021 3.175 ( 1.010 1.751 0.000) 2.021 3.224 ( -1.169 -1.053 0.000) 1.574 3.224 ( -1.169 1.053 0.000) 1.574 ======================= Grid point 41 (24/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -2.716 -7.184 0.000) 7.681 0.741 ( 2.716 -7.184 0.000) 7.681 0.741 ( -2.716 7.184 0.000) 7.681 0.741 ( 2.716 7.184 0.000) 7.681 1.216 ( -1.207 -5.276 0.000) 5.412 1.216 ( 1.207 -5.276 0.000) 5.412 1.216 ( -1.207 5.276 0.000) 5.412 1.216 ( 1.207 5.276 0.000) 5.412 1.557 ( -2.660 -2.136 0.000) 3.411 1.557 ( 2.660 -2.136 0.000) 3.411 1.557 ( -2.660 2.136 0.000) 3.411 1.557 ( 2.660 2.136 0.000) 3.411 1.703 ( -1.410 -4.463 0.000) 4.681 1.703 ( 1.410 -4.463 0.000) 4.681 1.703 ( -1.410 4.463 0.000) 4.681 1.703 ( 1.410 4.463 0.000) 4.681 2.013 ( -3.724 -2.979 0.000) 4.769 2.013 ( 3.724 -2.979 0.000) 4.769 2.013 ( -3.724 2.979 0.000) 4.769 2.013 ( 3.724 2.979 0.000) 4.769 2.307 ( -3.566 -3.943 0.000) 5.316 2.307 ( 3.566 -3.943 0.000) 5.316 2.307 ( -3.566 3.943 0.000) 5.316 2.307 ( 3.566 3.943 0.000) 5.316 2.481 ( -4.025 -7.517 0.000) 8.527 2.481 ( 4.025 -7.517 0.000) 8.527 2.481 ( -4.025 7.517 0.000) 8.527 2.481 ( 4.025 7.517 0.000) 8.527 2.960 ( -3.781 -5.600 0.000) 6.757 2.960 ( 3.781 -5.600 0.000) 6.757 2.960 ( -3.781 5.600 0.000) 6.757 2.960 ( 3.781 5.600 0.000) 6.757 3.199 ( -1.379 -1.398 0.000) 1.964 3.199 ( 1.379 -1.398 0.000) 1.964 3.199 ( -1.379 1.398 0.000) 1.964 3.199 ( 1.379 1.398 0.000) 1.964 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( 0.000 0.000 10.110) 10.110 0.223 ( 0.000 0.000 11.888) 11.888 0.493 ( 0.000 0.000 25.106) 25.106 0.669 ( 0.000 0.000 -4.924) 4.924 0.876 ( 0.000 0.000 -7.720) 7.720 1.136 ( 0.000 0.000 6.637) 6.637 1.175 ( 0.000 0.000 0.050) 0.050 1.211 ( 0.000 0.000 1.098) 1.098 1.319 ( 0.000 0.000 -1.512) 1.512 1.475 ( 0.000 0.000 3.071) 3.071 1.589 ( 0.000 0.000 -0.442) 0.442 1.677 ( 0.000 0.000 2.375) 2.375 1.692 ( 0.000 0.000 0.789) 0.789 1.804 ( 0.000 0.000 2.730) 2.730 1.864 ( 0.000 0.000 -8.364) 8.364 1.885 ( 0.000 0.000 -2.984) 2.984 1.938 ( 0.000 0.000 -0.399) 0.399 2.003 ( 0.000 0.000 -9.782) 9.782 2.011 ( 0.000 0.000 0.859) 0.859 2.107 ( 0.000 0.000 5.395) 5.395 2.171 ( 0.000 0.000 -1.657) 1.657 2.219 ( 0.000 0.000 4.384) 4.384 2.394 ( 0.000 0.000 -4.746) 4.746 2.425 ( 0.000 0.000 -0.591) 0.591 2.466 ( 0.000 0.000 -1.369) 1.369 2.621 ( 0.000 0.000 0.122) 0.122 2.682 ( 0.000 0.000 -1.520) 1.520 2.715 ( 0.000 0.000 0.052) 0.052 2.718 ( 0.000 0.000 0.006) 0.006 2.787 ( 0.000 0.000 -3.828) 3.828 2.958 ( 0.000 0.000 0.402) 0.402 2.984 ( 0.000 0.000 -0.250) 0.250 3.023 ( 0.000 0.000 -3.674) 3.674 3.272 ( 0.000 0.000 -2.759) 2.759 3.489 ( 0.000 0.000 12.637) 12.637 4.010 ( 0.000 0.000 -4.672) 4.672 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 13.629 0.000 4.919) 14.489 0.383 ( 10.718 0.000 9.964) 14.634 0.636 ( 14.287 0.000 16.923) 22.147 0.718 ( 4.855 0.000 -4.277) 6.470 0.851 ( 1.239 0.000 -1.145) 1.687 1.045 ( -4.819 0.000 4.275) 6.442 1.189 ( -2.549 0.000 0.928) 2.712 1.286 ( -3.453 0.000 -1.408) 3.729 1.304 ( 5.971 0.000 -1.784) 6.232 1.433 ( -3.893 0.000 2.698) 4.736 1.575 ( -1.986 0.000 -1.587) 2.542 1.635 ( -3.034 0.000 -0.590) 3.090 1.665 ( -1.058 0.000 1.951) 2.220 1.746 ( -4.305 0.000 1.534) 4.570 1.822 ( -8.190 0.000 -2.873) 8.680 1.884 ( -4.006 0.000 -1.879) 4.425 1.915 ( 1.708 0.000 -1.410) 2.215 1.929 ( -3.771 0.000 2.667) 4.619 1.945 ( 0.680 0.000 -0.495) 0.841 2.091 ( -1.224 0.000 -1.085) 1.636 2.237 ( 1.286 0.000 -0.696) 1.462 2.245 ( -9.193 0.000 -1.289) 9.283 2.375 ( 1.173 0.000 -3.815) 3.991 2.462 ( 8.527 0.000 -3.178) 9.100 2.524 ( 1.616 0.000 -8.290) 8.446 2.664 ( 4.311 0.000 -0.983) 4.422 2.730 ( 1.435 0.000 0.042) 1.435 2.734 ( 1.592 0.000 -0.016) 1.592 2.749 ( 3.460 0.000 0.274) 3.471 2.839 ( 5.489 0.000 -5.279) 7.616 2.950 ( -0.774 0.000 0.351) 0.850 2.975 ( -0.982 0.000 -0.252) 1.014 3.102 ( 6.394 0.000 -4.802) 7.997 3.284 ( 1.305 0.000 -1.363) 1.887 3.464 ( -2.073 0.000 12.396) 12.568 3.840 ( -11.139 0.000 5.679) 12.503 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 9.251 0.000 12.052) 15.193 0.630 ( 13.568 0.000 2.198) 13.745 0.832 ( 6.251 0.000 -2.763) 6.834 0.842 ( -1.294 0.000 4.258) 4.450 0.981 ( 12.270 0.000 2.601) 12.542 1.019 ( 7.968 0.000 6.230) 10.115 1.110 ( -5.516 0.000 0.520) 5.540 1.191 ( -6.325 0.000 -1.376) 6.473 1.331 ( -6.749 0.000 0.658) 6.781 1.373 ( 0.870 0.000 -3.017) 3.140 1.515 ( -3.693 0.000 -4.089) 5.510 1.570 ( -5.331 0.000 -1.095) 5.442 1.647 ( -0.664 0.000 1.341) 1.497 1.676 ( -2.756 0.000 1.320) 3.056 1.683 ( -2.554 0.000 0.299) 2.571 1.840 ( -0.953 0.000 7.022) 7.087 1.853 ( -5.602 0.000 5.367) 7.758 1.938 ( 0.873 0.000 -0.670) 1.100 1.955 ( 0.168 0.000 -0.662) 0.683 2.007 ( -10.883 0.000 1.059) 10.934 2.110 ( 3.061 0.000 -5.120) 5.965 2.247 ( -2.048 0.000 -2.437) 3.183 2.419 ( 3.064 0.000 -8.273) 8.823 2.519 ( -1.461 0.000 -10.747) 10.846 2.596 ( 5.487 0.000 0.194) 5.491 2.706 ( -0.174 0.000 -0.444) 0.477 2.763 ( 1.829 0.000 0.042) 1.829 2.769 ( 1.768 0.000 -0.059) 1.769 2.832 ( 5.128 0.000 0.290) 5.137 2.922 ( 2.075 0.000 -5.344) 5.733 2.933 ( -0.885 0.000 0.195) 0.907 2.950 ( -1.490 0.000 -0.224) 1.507 3.212 ( 4.877 0.000 -1.468) 5.093 3.315 ( 0.942 0.000 2.039) 2.246 3.443 ( 1.115 0.000 9.129) 9.197 3.663 ( -8.020 0.000 6.427) 10.278 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -7.811 0.000 10.007) 12.695 0.733 ( 7.811 0.000 10.007) 12.695 0.848 ( -7.626 0.000 0.486) 7.642 0.848 ( 7.626 0.000 0.486) 7.642 1.072 ( -4.467 0.000 -1.309) 4.655 1.072 ( 4.467 0.000 -1.309) 4.655 1.146 ( -8.176 0.000 1.180) 8.260 1.146 ( 8.176 0.000 1.180) 8.260 1.303 ( -9.332 0.000 -3.315) 9.903 1.303 ( 9.332 0.000 -3.315) 9.903 1.485 ( -1.849 0.000 -0.095) 1.851 1.485 ( 1.849 0.000 -0.095) 1.851 1.645 ( -0.617 0.000 1.204) 1.353 1.645 ( 0.617 0.000 1.204) 1.353 1.715 ( -5.419 0.000 3.853) 6.649 1.715 ( 5.419 0.000 3.853) 6.649 1.877 ( -3.918 0.000 5.299) 6.591 1.877 ( 3.918 0.000 5.299) 6.591 1.951 ( -0.499 0.000 -0.600) 0.781 1.951 ( 0.499 0.000 -0.600) 0.781 2.183 ( -4.103 0.000 -4.386) 6.006 2.183 ( 4.103 0.000 -4.386) 6.006 2.477 ( -2.831 0.000 -10.442) 10.819 2.477 ( 2.831 0.000 -10.442) 10.819 2.675 ( -2.921 0.000 0.804) 3.029 2.675 ( 2.921 0.000 0.804) 3.029 2.786 ( -0.267 0.000 -0.002) 0.267 2.786 ( 0.267 0.000 -0.002) 0.267 2.912 ( -2.810 0.000 -2.615) 3.838 2.912 ( 2.810 0.000 -2.615) 3.838 2.927 ( -0.566 0.000 -0.063) 0.570 2.927 ( 0.566 0.000 -0.063) 0.570 3.289 ( -3.155 0.000 2.516) 4.035 3.289 ( 3.155 0.000 2.516) 4.035 3.525 ( -6.486 0.000 6.139) 8.931 3.525 ( 6.486 0.000 6.139) 8.931 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 0.000 7.989 7.781) 11.152 0.376 ( 0.000 12.536 5.954) 13.878 0.639 ( 0.000 13.464 18.097) 22.557 0.696 ( 0.000 2.791 -4.210) 5.051 0.834 ( 0.000 -0.660 -3.019) 3.090 1.107 ( 0.000 -0.256 1.834) 1.852 1.114 ( 0.000 -2.992 1.237) 3.238 1.338 ( 0.000 9.929 5.444) 11.323 1.446 ( 0.000 7.656 -4.325) 8.793 1.463 ( 0.000 -0.330 2.100) 2.126 1.554 ( 0.000 -2.288 0.456) 2.333 1.607 ( 0.000 -5.828 0.749) 5.876 1.673 ( 0.000 -1.264 -0.236) 1.286 1.764 ( 0.000 -2.095 1.823) 2.777 1.867 ( 0.000 -2.463 -1.943) 3.137 1.896 ( 0.000 -3.645 1.853) 4.088 1.911 ( 0.000 2.792 -3.865) 4.768 2.018 ( 0.000 -2.110 0.990) 2.331 2.031 ( 0.000 1.562 -8.403) 8.547 2.102 ( 0.000 -0.844 -0.513) 0.988 2.165 ( 0.000 -0.595 -1.441) 1.559 2.216 ( 0.000 -0.332 2.040) 2.067 2.353 ( 0.000 -4.404 -0.377) 4.420 2.372 ( 0.000 -1.555 -5.295) 5.519 2.453 ( 0.000 0.958 2.232) 2.429 2.607 ( 0.000 -0.864 -0.573) 1.037 2.653 ( 0.000 -2.606 -2.073) 3.330 2.742 ( 0.000 0.715 -3.515) 3.587 2.795 ( 0.000 1.628 -0.785) 1.808 2.918 ( 0.000 -4.457 1.509) 4.706 2.946 ( 0.000 4.453 -4.910) 6.628 2.993 ( 0.000 9.382 -7.529) 12.029 3.068 ( 0.000 2.553 -2.318) 3.449 3.273 ( 0.000 0.079 -2.567) 2.568 3.451 ( 0.000 -3.861 11.841) 12.455 3.823 ( 0.000 -12.737 5.343) 13.812 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 8.372 2.955 6.438) 10.967 0.463 ( 6.776 6.304 11.304) 14.609 0.720 ( 2.539 0.152 -3.228) 4.110 0.784 ( 11.982 11.452 10.037) 19.377 0.883 ( 5.401 3.703 -2.489) 7.006 1.000 ( -4.455 -2.076 4.298) 6.529 1.199 ( 1.792 -0.628 -0.634) 2.002 1.292 ( -4.521 5.731 4.102) 8.373 1.411 ( -3.009 2.904 -0.219) 4.187 1.466 ( -0.371 5.797 -2.008) 6.146 1.544 ( -1.224 -3.711 -0.910) 4.012 1.605 ( 0.088 -4.603 0.240) 4.610 1.630 ( -3.587 -0.096 -2.274) 4.248 1.714 ( -4.361 -1.994 3.134) 5.728 1.814 ( -5.256 -3.147 2.046) 6.459 1.860 ( -5.278 1.611 -0.587) 5.549 1.913 ( 2.767 -1.111 -1.549) 3.360 1.933 ( -3.043 1.071 0.546) 3.272 2.037 ( -0.551 4.463 -2.451) 5.121 2.090 ( -0.720 -0.190 -2.430) 2.542 2.213 ( 2.281 -2.659 -1.685) 3.888 2.254 ( -8.878 0.746 -0.908) 8.955 2.328 ( 4.217 -5.246 -2.570) 7.205 2.377 ( 1.801 -3.904 -3.917) 5.816 2.479 ( 4.597 -0.578 0.640) 4.677 2.650 ( 3.296 -1.497 -1.092) 3.781 2.701 ( 3.435 -3.104 -1.282) 4.804 2.766 ( 1.993 -0.545 -4.733) 5.165 2.789 ( -0.479 1.717 -1.355) 2.239 2.929 ( 1.793 -0.689 2.502) 3.155 2.951 ( -0.629 3.029 -3.929) 5.001 2.986 ( 0.393 5.388 -2.623) 6.005 3.124 ( 4.465 2.047 -5.052) 7.046 3.280 ( 0.825 -0.361 -1.397) 1.663 3.429 ( -1.854 -3.558 11.466) 12.148 3.740 ( -6.844 -8.428 6.395) 12.601 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 13.105 -2.872 3.985) 13.996 0.605 ( 7.926 2.341 12.480) 14.968 0.789 ( 3.862 -2.426 -0.853) 4.640 0.858 ( -4.083 -0.942 6.538) 7.766 1.023 ( 7.158 3.223 -2.226) 8.159 1.065 ( 8.745 3.382 2.377) 9.673 1.144 ( -6.397 3.152 0.050) 7.131 1.213 ( -1.814 3.878 2.301) 4.860 1.353 ( -3.028 1.015 -2.077) 3.809 1.422 ( -4.111 3.776 -2.911) 6.295 1.517 ( -1.716 -1.226 0.419) 2.150 1.539 ( -4.707 -0.122 -4.210) 6.316 1.621 ( 1.756 -1.986 0.610) 2.720 1.663 ( -0.204 0.290 3.525) 3.543 1.714 ( -4.189 2.395 1.760) 5.136 1.813 ( 0.492 -0.944 3.792) 3.938 1.879 ( -3.534 2.227 2.515) 4.875 1.946 ( -2.302 0.719 -1.387) 2.782 2.009 ( -2.657 2.711 0.209) 3.801 2.059 ( -6.412 3.861 1.966) 7.739 2.098 ( 1.645 -0.329 -4.088) 4.418 2.211 ( -2.249 -3.256 -1.648) 4.286 2.390 ( 3.155 -2.733 -7.830) 8.873 2.433 ( 1.854 -6.417 -4.635) 8.130 2.570 ( 4.353 -1.595 -0.109) 4.638 2.676 ( -0.746 -2.758 -2.660) 3.904 2.774 ( 3.196 -2.357 -0.906) 4.073 2.796 ( 2.209 -0.088 -2.614) 3.423 2.802 ( 1.355 0.002 -1.729) 2.196 2.915 ( -2.620 0.386 -2.448) 3.606 2.967 ( 1.719 2.511 2.568) 3.982 3.008 ( 0.856 4.261 -1.128) 4.490 3.204 ( 3.830 -0.513 -1.987) 4.345 3.299 ( 0.290 -1.611 1.738) 2.388 3.410 ( 1.084 -3.213 8.126) 8.805 3.607 ( -6.855 -5.312 5.843) 10.457 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -5.955 0.079 10.126) 11.747 0.738 ( 5.955 0.079 10.126) 11.747 0.797 ( -7.070 -3.909 2.749) 8.533 0.797 ( 7.070 -3.909 2.749) 8.533 1.048 ( -1.787 -1.751 -0.895) 2.657 1.048 ( 1.787 -1.751 -0.895) 2.657 1.207 ( -5.837 4.796 -2.099) 7.841 1.207 ( 5.837 4.796 -2.099) 7.841 1.340 ( -3.733 2.845 -3.106) 5.628 1.340 ( 3.733 2.845 -3.106) 5.628 1.494 ( -0.788 1.043 0.643) 1.457 1.494 ( 0.788 1.043 0.643) 1.457 1.658 ( -1.764 1.000 0.704) 2.146 1.658 ( 1.764 1.000 0.704) 2.146 1.744 ( -8.516 3.927 4.397) 10.357 1.744 ( 8.516 3.927 4.397) 10.357 1.852 ( -3.193 -0.416 1.711) 3.646 1.852 ( 3.193 -0.416 1.711) 3.646 2.011 ( -1.212 3.161 0.730) 3.463 2.011 ( 1.212 3.161 0.730) 3.463 2.151 ( -3.460 -2.493 -2.709) 5.052 2.151 ( 3.460 -2.493 -2.709) 5.052 2.437 ( -1.338 -3.780 -7.405) 8.421 2.437 ( 1.338 -3.780 -7.405) 8.421 2.638 ( -2.907 -2.862 -1.043) 4.211 2.638 ( 2.907 -2.862 -1.043) 4.211 2.808 ( -0.813 -0.609 -1.833) 2.096 2.808 ( 0.813 -0.609 -1.833) 2.096 2.858 ( -3.272 -0.741 -2.070) 3.943 2.858 ( 3.272 -0.741 -2.070) 3.943 2.999 ( -1.479 3.626 1.347) 4.142 2.999 ( 1.479 3.626 1.347) 4.142 3.269 ( -2.885 -1.853 1.847) 3.895 3.269 ( 2.885 -1.853 1.847) 3.895 3.484 ( -5.842 -3.908 5.475) 8.910 3.484 ( 5.842 -3.908 5.475) 8.910 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 0.000 9.232 5.085) 10.539 0.627 ( 0.000 13.024 2.243) 13.215 0.774 ( 0.000 5.230 -2.486) 5.791 0.872 ( 0.000 4.056 -2.180) 4.605 0.911 ( 0.000 12.705 10.749) 16.642 1.090 ( 0.000 0.314 1.666) 1.695 1.171 ( 0.000 7.762 -3.805) 8.644 1.391 ( 0.000 -7.946 -1.642) 8.114 1.444 ( 0.000 -0.266 0.482) 0.550 1.503 ( 0.000 -4.501 0.926) 4.595 1.552 ( 0.000 9.726 6.566) 11.735 1.614 ( 0.000 0.937 -4.321) 4.422 1.643 ( 0.000 -1.734 0.087) 1.736 1.775 ( 0.000 -6.486 0.866) 6.544 1.787 ( 0.000 6.129 2.687) 6.692 1.832 ( 0.000 -3.087 2.546) 4.001 1.927 ( 0.000 -1.895 -0.478) 1.954 1.942 ( 0.000 -4.745 2.465) 5.347 2.032 ( 0.000 -1.736 -5.112) 5.399 2.063 ( 0.000 -3.247 -2.798) 4.287 2.149 ( 0.000 -1.071 -0.177) 1.086 2.200 ( 0.000 -1.402 -4.849) 5.047 2.293 ( 0.000 -1.939 -0.953) 2.160 2.368 ( 0.000 1.516 -6.125) 6.310 2.478 ( 0.000 1.606 2.746) 3.181 2.581 ( 0.000 -1.920 -0.986) 2.158 2.589 ( 0.000 -3.900 -2.533) 4.650 2.727 ( 0.000 -1.239 -7.255) 7.360 2.836 ( 0.000 -1.343 7.113) 7.239 2.856 ( 0.000 1.328 1.080) 1.712 2.960 ( 0.000 -0.246 -0.969) 1.000 3.110 ( 0.000 1.897 0.011) 1.897 3.141 ( 0.000 4.270 -8.900) 9.871 3.275 ( 0.000 0.130 -1.960) 1.965 3.354 ( 0.000 -5.842 9.487) 11.142 3.615 ( 0.000 -9.340 4.320) 10.291 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 1.117 8.234 4.012) 9.227 0.624 ( 1.373 9.930 7.658) 12.615 0.735 ( -1.291 2.154 -2.256) 3.376 0.935 ( -1.202 2.363 3.858) 4.680 0.979 ( 6.576 7.134 -0.681) 9.726 1.042 ( 1.501 4.776 2.747) 5.710 1.249 ( 4.953 6.920 -1.646) 8.668 1.340 ( -5.813 -2.621 0.832) 6.431 1.423 ( -1.017 -2.621 -0.110) 2.813 1.469 ( -7.110 -1.487 0.254) 7.268 1.537 ( 0.576 -1.918 -0.498) 2.063 1.579 ( 0.182 5.948 0.006) 5.951 1.633 ( -3.199 -1.376 -1.770) 3.907 1.727 ( -3.404 2.404 4.610) 6.215 1.765 ( 2.275 -1.476 0.032) 2.712 1.852 ( -1.833 -1.953 1.747) 3.198 1.904 ( -1.692 0.842 1.994) 2.748 1.935 ( -0.135 -1.314 -0.461) 1.399 2.064 ( 1.115 -1.998 -3.754) 4.396 2.081 ( 0.957 -0.966 -2.878) 3.183 2.154 ( 1.162 -2.604 -0.200) 2.859 2.239 ( 0.408 -2.789 -1.660) 3.271 2.263 ( 0.827 -0.377 -4.025) 4.127 2.360 ( -3.758 1.395 -2.648) 4.804 2.477 ( 2.759 0.392 0.361) 2.810 2.598 ( 1.695 -4.081 -2.160) 4.918 2.637 ( 3.672 -3.168 -0.479) 4.874 2.725 ( -0.091 -2.258 -7.834) 8.153 2.832 ( -0.534 0.997 4.590) 4.727 2.876 ( 2.091 -1.547 2.639) 3.705 2.976 ( 1.270 -0.088 0.220) 1.292 3.090 ( -1.033 3.360 -2.822) 4.507 3.169 ( 1.947 2.159 -5.147) 5.911 3.271 ( -0.431 -0.674 -0.770) 1.110 3.341 ( -1.014 -5.088 8.421) 9.891 3.576 ( -3.821 -8.329 4.184) 10.074 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 6.483 0.582 5.164) 8.309 0.671 ( 2.222 1.825 8.840) 9.296 0.754 ( 3.010 1.059 0.590) 3.245 0.861 ( -3.525 1.904 4.750) 6.214 1.059 ( -0.522 0.479 0.015) 0.709 1.099 ( -1.371 0.662 2.574) 2.990 1.221 ( -0.505 4.905 -4.089) 6.406 1.307 ( -4.422 -1.018 -2.550) 5.205 1.343 ( 0.269 0.373 -0.929) 1.036 1.406 ( -0.752 -0.469 1.712) 1.928 1.541 ( -1.048 0.795 -2.373) 2.713 1.596 ( -1.165 5.628 -2.082) 6.113 1.625 ( 4.500 3.054 0.311) 5.448 1.702 ( 1.188 2.459 5.060) 5.750 1.758 ( -4.180 1.579 2.321) 5.035 1.819 ( 2.697 1.455 -0.111) 3.066 1.912 ( -1.140 0.714 0.718) 1.525 1.933 ( 2.020 -1.074 -1.512) 2.742 2.043 ( -4.381 0.719 -3.291) 5.526 2.073 ( -1.778 -1.314 -1.543) 2.696 2.142 ( -3.828 2.772 1.580) 4.983 2.170 ( -2.478 0.295 1.541) 2.933 2.320 ( 2.683 -4.862 -0.415) 5.568 2.344 ( 2.087 -1.605 -5.480) 6.079 2.540 ( 2.960 -1.684 -2.098) 4.000 2.616 ( -0.382 -3.166 -3.911) 5.047 2.704 ( 2.950 -4.421 -1.057) 5.418 2.733 ( 0.919 -4.056 -5.190) 6.651 2.835 ( 1.177 0.709 2.487) 2.842 2.903 ( -0.077 -1.073 1.285) 1.676 3.001 ( 1.719 0.434 2.505) 3.069 3.078 ( -0.734 2.652 -1.568) 3.167 3.202 ( 1.487 0.167 -1.943) 2.453 3.259 ( -0.966 -2.403 1.613) 3.051 3.337 ( 1.256 -3.902 4.595) 6.157 3.487 ( -5.145 -6.776 3.768) 9.305 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -4.284 -5.696 7.169) 10.109 0.660 ( 4.284 -5.696 7.169) 10.109 0.815 ( -2.723 3.935 4.911) 6.858 0.815 ( 2.723 3.935 4.911) 6.858 1.023 ( -0.357 -0.473 -0.343) 0.685 1.023 ( 0.357 -0.473 -0.343) 0.685 1.268 ( -0.627 -0.124 -3.956) 4.007 1.268 ( 0.627 -0.124 -3.956) 4.007 1.370 ( -3.342 1.480 -0.564) 3.698 1.370 ( 3.342 1.480 -0.564) 3.698 1.549 ( -2.488 4.609 0.010) 5.238 1.549 ( 2.488 4.609 0.010) 5.238 1.682 ( -1.793 0.840 0.688) 2.096 1.682 ( 1.793 0.840 0.688) 2.096 1.845 ( -5.327 3.612 0.101) 6.437 1.845 ( 5.327 3.612 0.101) 6.437 1.888 ( -3.189 6.052 1.125) 6.933 1.888 ( 3.189 6.052 1.125) 6.933 2.008 ( -3.524 -2.467 -1.015) 4.420 2.008 ( 3.524 -2.467 -1.015) 4.420 2.134 ( -1.590 -0.078 0.995) 1.877 2.134 ( 1.590 -0.078 0.995) 1.877 2.359 ( -0.932 -3.438 -2.140) 4.155 2.359 ( 0.932 -3.438 -2.140) 4.155 2.587 ( -2.202 -2.242 -4.439) 5.438 2.587 ( 2.202 -2.242 -4.439) 5.438 2.740 ( -0.727 -5.059 -2.382) 5.639 2.740 ( 0.727 -5.059 -2.382) 5.639 2.873 ( -2.386 0.333 0.795) 2.537 2.873 ( 2.386 0.333 0.795) 2.537 3.046 ( -2.516 1.157 2.091) 3.470 3.046 ( 2.516 1.157 2.091) 3.470 3.232 ( -1.682 -1.641 0.340) 2.374 3.232 ( 1.682 -1.641 0.340) 2.374 3.394 ( -4.347 -5.157 3.380) 7.544 3.394 ( 4.347 -5.157 3.380) 7.544 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 8.688 1.953) 8.905 0.854 ( 0.000 9.640 0.474) 9.652 0.884 ( 0.000 6.497 0.079) 6.497 0.966 ( 0.000 5.382 -2.397) 5.892 1.095 ( 0.000 7.608 6.569) 10.052 1.117 ( 0.000 2.202 0.851) 2.361 1.244 ( 0.000 -6.534 -0.460) 6.551 1.364 ( 0.000 6.364 -3.389) 7.210 1.447 ( 0.000 3.915 -3.915) 5.536 1.449 ( 0.000 -0.813 1.282) 1.519 1.574 ( 0.000 -3.386 -0.872) 3.496 1.577 ( 0.000 -3.538 0.795) 3.626 1.656 ( 0.000 -3.278 0.262) 3.288 1.723 ( 0.000 0.793 4.685) 4.752 1.740 ( 0.000 -3.054 5.896) 6.640 1.844 ( 0.000 -6.005 -1.418) 6.170 1.891 ( 0.000 0.572 -2.857) 2.913 1.905 ( 0.000 1.552 2.371) 2.834 1.965 ( 0.000 -3.508 -0.064) 3.508 1.985 ( 0.000 -4.538 -1.420) 4.754 2.126 ( 0.000 -1.508 -1.302) 1.992 2.168 ( 0.000 -1.682 -5.847) 6.084 2.291 ( 0.000 2.127 0.544) 2.195 2.418 ( 0.000 2.488 -6.846) 7.284 2.511 ( 0.000 1.418 2.178) 2.599 2.512 ( 0.000 -3.421 -1.685) 3.813 2.536 ( 0.000 -2.293 -0.721) 2.404 2.740 ( 0.000 3.286 -4.242) 5.366 2.798 ( 0.000 -1.306 5.262) 5.422 2.890 ( 0.000 0.342 4.444) 4.457 2.941 ( 0.000 -1.808 -1.337) 2.248 3.132 ( 0.000 0.092 2.601) 2.603 3.181 ( 0.000 0.503 -4.913) 4.939 3.257 ( 0.000 -3.203 4.808) 5.777 3.276 ( 0.000 -0.066 -1.060) 1.063 3.448 ( 0.000 -8.599 1.235) 8.688 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -1.487 7.660 1.588) 7.963 0.785 ( -6.311 5.871 0.423) 8.630 0.841 ( -1.379 9.228 1.867) 9.516 0.964 ( -3.112 0.805 -0.684) 3.287 1.092 ( -0.956 2.647 0.484) 2.855 1.121 ( 2.649 5.609 4.296) 7.545 1.238 ( -1.043 -5.453 -0.636) 5.588 1.376 ( -2.053 0.381 -2.820) 3.509 1.391 ( -3.484 1.509 -0.789) 3.878 1.474 ( -2.879 1.364 1.314) 3.446 1.524 ( 1.416 0.498 -2.917) 3.281 1.598 ( 3.838 2.026 -0.016) 4.340 1.677 ( -2.933 -1.982 1.932) 4.033 1.702 ( 2.392 -5.273 -0.636) 5.825 1.743 ( 2.724 4.491 4.436) 6.875 1.838 ( -3.959 -0.688 0.097) 4.019 1.876 ( 1.944 -3.842 -0.492) 4.333 1.926 ( -0.952 -1.255 1.503) 2.177 2.001 ( 5.274 -4.724 -1.931) 7.339 2.065 ( 3.929 0.160 -0.448) 3.958 2.110 ( -0.178 -1.203 -1.902) 2.257 2.196 ( 1.624 -1.791 -3.434) 4.200 2.277 ( -0.614 2.015 -0.375) 2.139 2.410 ( -2.066 2.974 -3.799) 5.248 2.478 ( -1.735 -1.845 -0.615) 2.606 2.523 ( 1.572 -1.550 -0.081) 2.209 2.574 ( 2.922 -3.653 -0.321) 4.689 2.723 ( -1.832 2.650 -4.852) 5.824 2.810 ( 0.776 -1.394 5.507) 5.734 2.885 ( 0.051 0.263 2.662) 2.675 2.952 ( 0.972 -2.309 0.313) 2.524 3.129 ( -0.325 0.884 0.211) 0.965 3.189 ( 0.558 -0.276 -2.776) 2.845 3.238 ( -1.445 -2.211 2.998) 3.995 3.278 ( -0.053 -1.109 0.363) 1.168 3.421 ( -2.623 -7.994 1.287) 8.511 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -1.635 3.730 2.859) 4.976 0.664 ( -5.708 0.381 2.829) 6.382 0.844 ( 1.328 5.386 1.173) 5.670 0.906 ( -1.806 1.822 0.659) 2.648 1.071 ( -1.725 1.158 0.988) 2.301 1.121 ( -4.737 2.101 2.839) 5.908 1.186 ( -1.847 -6.143 -1.020) 6.495 1.304 ( -2.145 2.565 -2.782) 4.350 1.372 ( 0.821 2.491 -1.090) 2.841 1.452 ( -0.382 2.414 -0.420) 2.480 1.563 ( 2.400 1.378 -2.204) 3.537 1.633 ( -0.787 -1.060 0.038) 1.321 1.657 ( -0.532 -2.643 2.569) 3.724 1.749 ( -1.985 2.300 0.378) 3.062 1.772 ( 4.377 -0.341 -1.592) 4.670 1.861 ( 6.990 5.338 0.209) 8.798 1.907 ( 1.216 -2.473 -1.332) 3.061 1.946 ( 3.318 0.534 1.680) 3.758 2.002 ( -2.966 -2.899 -2.694) 4.945 2.087 ( -2.434 2.710 -3.578) 5.106 2.127 ( -0.533 -2.869 -0.684) 2.997 2.224 ( 0.908 1.937 1.735) 2.755 2.278 ( -0.542 1.549 3.101) 3.508 2.347 ( -1.411 2.355 -0.164) 2.750 2.489 ( 2.502 -4.511 -4.174) 6.635 2.555 ( 0.964 -2.852 0.401) 3.037 2.621 ( 1.722 -4.936 -0.253) 5.234 2.678 ( -2.545 0.093 -5.781) 6.317 2.824 ( 1.218 -0.836 4.624) 4.855 2.888 ( -0.517 -1.080 2.535) 2.804 2.985 ( 2.784 -1.665 0.679) 3.314 3.112 ( -1.967 1.098 -1.803) 2.886 3.192 ( 0.185 -1.587 1.401) 2.125 3.224 ( -0.135 -0.827 -0.354) 0.910 3.276 ( 0.150 -2.505 0.928) 2.676 3.359 ( -3.551 -6.435 1.257) 7.457 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -2.129 -1.266 4.357) 5.012 0.587 ( 2.129 -1.266 4.357) 5.012 0.881 ( -1.998 1.514 1.047) 2.717 0.881 ( 1.998 1.514 1.047) 2.717 1.041 ( -0.596 2.511 0.068) 2.581 1.041 ( 0.596 2.511 0.068) 2.581 1.229 ( -4.431 -1.447 -0.263) 4.668 1.229 ( 4.431 -1.447 -0.263) 4.668 1.423 ( -2.777 3.188 -1.949) 4.655 1.423 ( 2.777 3.188 -1.949) 4.655 1.610 ( -2.399 -0.735 -1.413) 2.880 1.610 ( 2.399 -0.735 -1.413) 2.880 1.676 ( -3.444 0.439 2.888) 4.516 1.676 ( 3.444 0.439 2.888) 4.516 1.888 ( -4.468 1.542 -3.918) 6.139 1.888 ( 4.468 1.542 -3.918) 6.139 1.949 ( -3.032 -2.374 -1.983) 4.331 1.949 ( 3.032 -2.374 -1.983) 4.331 2.032 ( -3.883 2.820 -0.760) 4.859 2.032 ( 3.883 2.820 -0.760) 4.859 2.133 ( -4.520 3.772 2.661) 6.460 2.133 ( 4.520 3.772 2.661) 6.460 2.328 ( -2.459 -0.114 2.513) 3.518 2.328 ( 2.459 -0.114 2.513) 3.518 2.542 ( -2.293 -3.535 -2.270) 4.786 2.542 ( 2.293 -3.535 -2.270) 4.786 2.642 ( -1.041 -3.980 -3.178) 5.198 2.642 ( 1.041 -3.980 -3.178) 5.198 2.859 ( -2.128 -1.170 3.449) 4.218 2.859 ( 2.128 -1.170 3.449) 4.218 3.052 ( -3.866 -0.323 -0.425) 3.903 3.052 ( 3.866 -0.323 -0.425) 3.903 3.210 ( -1.286 -0.943 0.266) 1.616 3.210 ( 1.286 -0.943 0.266) 1.616 3.300 ( -2.422 -4.404 0.963) 5.117 3.300 ( 2.422 -4.404 0.963) 5.117 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 6.386 -0.320) 6.394 0.923 ( 0.000 -0.406 -2.331) 2.366 1.049 ( 0.000 7.745 3.930) 8.685 1.060 ( 0.000 4.117 -2.939) 5.058 1.163 ( 0.000 1.212 -0.309) 1.251 1.181 ( 0.000 2.273 2.141) 3.123 1.220 ( 0.000 4.777 5.673) 7.416 1.350 ( 0.000 -3.235 2.897) 4.343 1.457 ( 0.000 -0.502 -1.404) 1.491 1.460 ( 0.000 -2.555 -1.806) 3.129 1.530 ( 0.000 0.738 2.226) 2.345 1.567 ( 0.000 -5.467 -2.079) 5.849 1.613 ( 0.000 -1.281 2.594) 2.893 1.676 ( 0.000 5.195 -3.481) 6.253 1.706 ( 0.000 -8.095 -2.086) 8.360 1.808 ( 0.000 -5.745 -4.506) 7.302 1.832 ( 0.000 7.008 -2.112) 7.319 1.889 ( 0.000 -2.653 2.129) 3.401 1.917 ( 0.000 -3.228 3.497) 4.759 1.968 ( 0.000 2.411 2.600) 3.546 2.073 ( 0.000 -3.439 -3.357) 4.805 2.148 ( 0.000 -2.425 -6.233) 6.688 2.376 ( 0.000 5.799 2.961) 6.511 2.395 ( 0.000 -2.327 -2.986) 3.785 2.472 ( 0.000 -2.677 -1.065) 2.882 2.512 ( 0.000 1.165 -0.842) 1.437 2.566 ( 0.000 3.524 3.783) 5.170 2.782 ( 0.000 0.430 -0.067) 0.436 2.803 ( 0.000 -3.305 9.734) 10.280 2.892 ( 0.000 -3.199 -1.560) 3.559 2.904 ( 0.000 6.564 -1.938) 6.844 3.130 ( 0.000 0.556 1.144) 1.272 3.173 ( 0.000 -1.162 -2.410) 2.675 3.242 ( 0.000 0.750 1.904) 2.046 3.264 ( 0.000 -3.975 -1.703) 4.324 3.285 ( 0.000 -5.753 1.040) 5.846 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -3.546 5.691 -0.073) 6.705 0.884 ( -5.902 3.149 -2.418) 7.113 0.961 ( -5.505 -0.166 -1.747) 5.778 0.999 ( -5.114 5.494 0.730) 7.541 1.120 ( -2.430 1.438 1.118) 3.037 1.171 ( -1.859 0.915 2.797) 3.481 1.220 ( -0.983 2.950 4.371) 5.364 1.347 ( -0.911 -5.110 3.459) 6.238 1.429 ( -0.350 4.980 -4.104) 6.463 1.483 ( -0.335 -0.614 -2.694) 2.783 1.518 ( 0.985 -1.540 -2.882) 3.413 1.580 ( 1.458 -2.698 3.008) 4.296 1.632 ( 0.757 -0.644 1.238) 1.588 1.704 ( 2.332 0.461 -0.615) 2.456 1.748 ( 1.999 -3.019 -5.083) 6.241 1.815 ( 0.544 -1.921 -2.064) 2.872 1.862 ( -1.138 -4.073 2.835) 5.091 1.885 ( 6.164 1.652 -0.615) 6.411 1.927 ( 1.514 1.675 1.271) 2.591 2.030 ( 3.844 -1.251 1.416) 4.283 2.103 ( 2.820 -2.213 -2.397) 4.312 2.182 ( 3.384 -0.845 -3.801) 5.159 2.351 ( -2.279 5.071 1.647) 5.799 2.381 ( -1.008 -2.819 -2.774) 4.082 2.474 ( 0.175 -1.525 -0.856) 1.758 2.518 ( 0.115 -1.182 0.219) 1.207 2.542 ( -2.183 3.522 3.482) 5.412 2.766 ( -2.891 -2.315 3.299) 4.960 2.804 ( 1.100 0.509 4.362) 4.527 2.894 ( 0.320 1.902 -1.464) 2.422 2.908 ( 0.609 0.628 -1.100) 1.405 3.135 ( 0.425 0.469 0.475) 0.791 3.171 ( -0.525 -1.553 -2.112) 2.673 3.217 ( -1.848 -1.972 0.624) 2.774 3.258 ( -0.821 -2.044 -0.207) 2.212 3.281 ( -0.602 -4.416 0.875) 4.542 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -4.989 4.150 1.206) 6.600 0.725 ( -8.396 5.080 -1.081) 9.873 0.883 ( -4.010 -4.086 -0.208) 5.729 0.894 ( -4.505 -1.469 -3.744) 6.039 1.113 ( 0.755 3.255 1.366) 3.610 1.129 ( -1.930 2.772 1.217) 3.590 1.197 ( 0.150 3.566 2.516) 4.367 1.315 ( -2.651 -2.069 0.812) 3.460 1.445 ( 1.481 4.561 -4.220) 6.388 1.470 ( -0.191 -0.115 -3.168) 3.176 1.556 ( 0.608 -1.684 -2.956) 3.456 1.579 ( -1.228 -3.235 1.585) 3.806 1.641 ( 2.092 2.081 2.061) 3.599 1.738 ( 0.725 -3.195 -0.266) 3.287 1.772 ( 0.524 -1.164 -0.374) 1.330 1.842 ( 1.291 -2.724 -1.253) 3.264 1.883 ( 2.986 -3.079 -0.515) 4.320 1.947 ( 2.401 -1.655 -2.812) 4.051 2.005 ( 2.710 4.199 -1.306) 5.165 2.072 ( 0.634 -1.460 0.393) 1.640 2.161 ( 3.382 3.268 1.689) 4.997 2.262 ( 4.656 2.076 0.947) 5.185 2.315 ( -1.147 2.949 1.264) 3.408 2.383 ( 1.700 -4.777 -1.190) 5.209 2.444 ( -3.904 5.858 1.902) 7.292 2.499 ( -2.164 -3.982 1.329) 4.723 2.528 ( 1.533 -3.656 -0.309) 3.976 2.686 ( -5.120 -2.115 0.629) 5.575 2.831 ( 1.693 1.780 2.394) 3.430 2.890 ( -0.846 3.383 0.059) 3.488 2.946 ( 3.333 -2.573 -1.470) 4.459 3.110 ( -3.900 -2.397 -2.480) 5.206 3.165 ( 1.048 -0.657 0.980) 1.578 3.208 ( 0.641 -1.529 -0.311) 1.687 3.233 ( -1.595 -1.668 0.579) 2.380 3.262 ( -1.314 -2.869 0.387) 3.179 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -1.915 4.202 0.799) 4.686 0.619 ( 1.915 4.202 0.799) 4.686 0.843 ( -0.500 -4.967 -1.965) 5.365 0.843 ( 0.500 -4.967 -1.965) 5.365 1.114 ( -0.246 4.953 0.452) 4.980 1.114 ( 0.246 4.953 0.452) 4.980 1.246 ( -4.080 1.678 0.175) 4.415 1.246 ( 4.080 1.678 0.175) 4.415 1.468 ( -0.632 1.250 -3.531) 3.798 1.468 ( 0.632 1.250 -3.531) 3.798 1.555 ( -0.857 -1.990 0.075) 2.168 1.555 ( 0.857 -1.990 0.075) 2.168 1.704 ( -3.301 1.003 1.604) 3.805 1.704 ( 3.301 1.003 1.604) 3.805 1.817 ( -3.102 -7.049 -2.941) 8.243 1.817 ( 3.102 -7.049 -2.941) 8.243 1.955 ( -3.679 2.432 -0.213) 4.415 1.955 ( 3.679 2.432 -0.213) 4.415 2.036 ( -3.559 -0.710 -2.375) 4.337 2.036 ( 3.559 -0.710 -2.375) 4.337 2.256 ( -4.971 5.145 2.576) 7.604 2.256 ( 4.971 5.145 2.576) 7.604 2.358 ( -4.478 4.186 3.032) 6.839 2.358 ( 4.478 4.186 3.032) 6.839 2.441 ( -3.642 -5.581 1.664) 6.869 2.441 ( 3.642 -5.581 1.664) 6.869 2.589 ( -4.624 -3.392 -2.349) 6.198 2.589 ( 4.624 -3.392 -2.349) 6.198 2.865 ( -1.677 2.458 1.220) 3.216 2.865 ( 1.677 2.458 1.220) 3.216 3.024 ( -4.624 -2.978 -2.078) 5.880 3.024 ( 4.624 -2.978 -2.078) 5.880 3.194 ( -1.821 -0.387 0.753) 2.008 3.194 ( 1.821 -0.387 0.753) 2.008 3.234 ( -1.421 -2.424 -0.072) 2.811 3.234 ( 1.421 -2.424 -0.072) 2.811 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 -3.828 -1.756) 4.211 0.876 ( 0.000 3.828 -1.756) 4.211 1.110 ( 0.000 -0.760 -1.855) 2.005 1.110 ( 0.000 0.760 -1.855) 2.005 1.219 ( 0.000 -4.043 4.188) 5.822 1.219 ( 0.000 4.043 4.188) 5.822 1.278 ( 0.000 -5.303 6.252) 8.198 1.278 ( 0.000 5.303 6.252) 8.198 1.429 ( 0.000 -0.143 -0.840) 0.852 1.429 ( 0.000 0.143 -0.840) 0.852 1.561 ( 0.000 -5.646 -4.026) 6.934 1.561 ( 0.000 5.646 -4.026) 6.934 1.589 ( 0.000 -2.586 1.053) 2.792 1.589 ( 0.000 2.586 1.053) 2.792 1.725 ( 0.000 -2.316 -4.416) 4.987 1.725 ( 0.000 2.316 -4.416) 4.987 1.863 ( 0.000 -1.624 4.332) 4.627 1.863 ( 0.000 1.624 4.332) 4.627 2.014 ( 0.000 -2.851 0.626) 2.919 2.014 ( 0.000 2.851 0.626) 2.919 2.026 ( 0.000 -9.348 -7.357) 11.896 2.026 ( 0.000 9.348 -7.357) 11.896 2.398 ( 0.000 -1.997 -1.693) 2.618 2.398 ( 0.000 1.997 -1.693) 2.618 2.496 ( 0.000 -2.980 1.918) 3.544 2.496 ( 0.000 2.980 1.918) 3.544 2.669 ( 0.000 -7.287 7.830) 10.696 2.669 ( 0.000 7.287 7.830) 10.696 2.828 ( 0.000 -3.229 -0.807) 3.328 2.828 ( 0.000 3.229 -0.807) 3.328 3.080 ( 0.000 -9.798 -2.572) 10.130 3.080 ( 0.000 9.798 -2.572) 10.130 3.155 ( 0.000 -1.924 -0.332) 1.952 3.155 ( 0.000 1.924 -0.332) 1.952 3.260 ( 0.000 -0.913 1.229) 1.531 3.260 ( 0.000 0.913 1.229) 1.531 ======================= Grid point 114 (46/72) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -3.493 -4.577 -1.789) 6.029 0.847 ( -3.493 4.577 -1.789) 6.029 1.008 ( -8.850 -2.746 -2.234) 9.532 1.008 ( -8.850 2.746 -2.234) 9.532 1.198 ( -2.082 -2.467 4.169) 5.273 1.198 ( -2.082 2.467 4.169) 5.273 1.249 ( -0.947 -2.184 4.135) 4.771 1.249 ( -0.947 2.184 4.135) 4.771 1.452 ( 1.418 -0.686 -2.054) 2.588 1.452 ( 1.418 0.686 -2.054) 2.588 1.573 ( 0.115 -5.816 -4.499) 7.354 1.573 ( 0.115 5.816 -4.499) 7.354 1.631 ( 3.100 -1.969 0.797) 3.758 1.631 ( 3.100 1.969 0.797) 3.758 1.756 ( 2.971 -2.182 -2.319) 4.355 1.756 ( 2.971 2.182 -2.319) 4.355 1.843 ( -0.752 -2.133 3.532) 4.194 1.843 ( -0.752 2.133 3.532) 4.194 2.034 ( 1.868 -0.395 -1.082) 2.195 2.034 ( 1.868 0.395 -1.082) 2.195 2.096 ( 6.238 -5.936 -3.237) 9.199 2.096 ( 6.238 5.936 -3.237) 9.199 2.385 ( -1.121 -2.066 -1.926) 3.039 2.385 ( -1.121 2.066 -1.926) 3.039 2.478 ( -1.810 -3.066 2.218) 4.195 2.478 ( -1.810 3.066 2.218) 4.195 2.651 ( -1.955 -7.072 6.580) 9.855 2.651 ( -1.955 7.072 6.580) 9.855 2.844 ( 1.611 -3.037 -0.514) 3.476 2.844 ( 1.611 3.037 -0.514) 3.476 3.059 ( -2.109 -9.067 -2.665) 9.683 3.059 ( -2.109 9.067 -2.665) 9.683 3.159 ( 0.470 -1.656 -0.243) 1.738 3.159 ( 0.470 1.656 -0.243) 1.738 3.253 ( -0.771 -0.809 1.087) 1.558 3.253 ( -0.771 0.809 1.087) 1.558 ======================= Grid point 116 (47/72) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -4.650 -5.594 -1.023) 7.346 0.756 ( -4.650 5.594 -1.023) 7.346 0.835 ( -8.361 -3.917 -2.356) 9.529 0.835 ( -8.361 3.917 -2.356) 9.529 1.184 ( 0.942 -1.333 1.775) 2.411 1.184 ( 0.942 1.333 1.775) 2.411 1.239 ( -0.709 -3.480 1.371) 3.807 1.239 ( -0.709 3.480 1.371) 3.807 1.480 ( 1.670 -2.214 -3.103) 4.162 1.480 ( 1.670 2.214 -3.103) 4.162 1.552 ( -1.794 -1.810 -4.967) 5.582 1.552 ( -1.794 1.810 -4.967) 5.582 1.681 ( 2.183 -3.003 0.959) 3.834 1.681 ( 2.183 3.003 0.959) 3.834 1.763 ( -1.905 -2.180 2.548) 3.857 1.763 ( -1.905 2.180 2.548) 3.857 1.900 ( 5.747 -2.412 -1.266) 6.360 1.900 ( 5.747 2.412 -1.266) 6.360 2.055 ( -0.488 -1.389 -0.189) 1.484 2.055 ( -0.488 1.389 -0.189) 1.484 2.228 ( 6.770 -4.274 0.525) 8.023 2.228 ( 6.770 4.274 0.525) 8.023 2.376 ( 0.241 -1.640 -0.959) 1.915 2.376 ( 0.241 1.640 -0.959) 1.915 2.437 ( -1.558 -2.209 1.558) 3.121 2.437 ( -1.558 2.209 1.558) 3.121 2.591 ( -4.447 -6.510 3.963) 8.823 2.591 ( -4.447 6.510 3.963) 8.823 2.885 ( 2.715 -3.440 -0.614) 4.425 2.885 ( 2.715 3.440 -0.614) 4.425 3.006 ( -3.227 -7.133 -2.447) 8.202 3.006 ( -3.227 7.133 -2.447) 8.202 3.175 ( 1.169 -1.347 -0.049) 1.784 3.175 ( 1.169 1.347 -0.049) 1.784 3.232 ( -1.430 -0.859 0.707) 1.812 3.232 ( -1.430 0.859 0.707) 1.812 ======================= Grid point 118 (48/72) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -2.014 -6.482 -1.444) 6.940 0.726 ( 1.777 -6.465 -1.444) 6.858 0.726 ( -1.777 6.465 -1.444) 6.858 0.726 ( 2.014 6.482 -1.444) 6.940 1.215 ( -1.209 -4.702 0.239) 4.861 1.215 ( 0.788 -4.680 0.239) 4.752 1.215 ( -0.788 4.680 0.239) 4.752 1.215 ( 1.209 4.702 0.239) 4.861 1.516 ( -1.411 -3.451 -4.078) 5.526 1.516 ( 0.615 -3.392 -4.078) 5.340 1.516 ( -0.615 3.392 -4.078) 5.340 1.516 ( 1.411 3.451 -4.078) 5.526 1.721 ( -2.210 -2.068 1.684) 3.464 1.721 ( 1.922 -1.995 1.684) 3.242 1.721 ( -1.922 1.995 1.684) 3.242 1.721 ( 2.210 2.068 1.684) 3.464 2.004 ( -4.447 -2.410 -0.803) 5.121 2.004 ( -0.208 -0.936 -0.803) 1.251 2.004 ( 0.208 0.936 -0.803) 1.251 2.004 ( 4.447 2.410 -0.803) 5.121 2.332 ( -4.323 -4.267 2.205) 6.462 2.332 ( 4.254 -4.249 2.205) 6.404 2.332 ( -4.254 4.249 2.205) 6.404 2.332 ( 4.323 4.267 2.205) 6.462 2.490 ( -5.503 -6.538 0.824) 8.585 2.490 ( 4.850 -6.407 0.824) 8.078 2.490 ( -4.850 6.407 0.824) 8.078 2.490 ( 5.503 6.538 0.824) 8.585 2.943 ( -3.292 -4.923 -1.540) 6.119 2.943 ( 3.290 -4.923 -1.540) 6.118 2.943 ( -3.290 4.923 -1.540) 6.118 2.943 ( 3.292 4.923 -1.540) 6.119 3.202 ( -1.622 -1.099 0.269) 1.978 3.202 ( 1.620 -1.099 0.269) 1.976 3.202 ( -1.620 1.099 0.269) 1.976 3.202 ( 1.622 1.099 0.269) 1.978 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.000 0.000 9.487) 9.487 0.448 ( 0.000 0.000 11.959) 11.959 0.544 ( 0.000 0.000 -7.987) 7.987 0.664 ( 0.000 0.000 -10.262) 10.262 0.954 ( 0.000 0.000 17.964) 17.964 1.151 ( 0.000 0.000 -3.740) 3.740 1.241 ( 0.000 0.000 1.948) 1.948 1.281 ( 0.000 0.000 -2.250) 2.250 1.299 ( 0.000 0.000 11.106) 11.106 1.533 ( 0.000 0.000 2.909) 2.909 1.558 ( 0.000 0.000 -6.641) 6.641 1.610 ( 0.000 0.000 -13.085) 13.085 1.735 ( 0.000 0.000 4.100) 4.100 1.740 ( 0.000 0.000 4.027) 4.027 1.818 ( 0.000 0.000 -4.023) 4.023 1.842 ( 0.000 0.000 -6.947) 6.947 1.863 ( 0.000 0.000 3.137) 3.137 1.914 ( 0.000 0.000 -2.092) 2.092 2.051 ( 0.000 0.000 3.220) 3.220 2.119 ( 0.000 0.000 -3.571) 3.571 2.223 ( 0.000 0.000 6.245) 6.245 2.303 ( 0.000 0.000 2.826) 2.826 2.325 ( 0.000 0.000 -2.102) 2.102 2.387 ( 0.000 0.000 -3.475) 3.475 2.475 ( 0.000 0.000 3.244) 3.244 2.606 ( 0.000 0.000 -10.419) 10.419 2.625 ( 0.000 0.000 0.473) 0.473 2.645 ( 0.000 0.000 -1.768) 1.768 2.717 ( 0.000 0.000 0.075) 0.075 2.718 ( 0.000 0.000 -0.036) 0.036 2.967 ( 0.000 0.000 0.560) 0.560 2.977 ( 0.000 0.000 -0.468) 0.468 3.089 ( 0.000 0.000 6.212) 6.212 3.198 ( 0.000 0.000 -5.006) 5.006 3.708 ( 0.000 0.000 10.606) 10.606 3.886 ( 0.000 0.000 -8.208) 8.208 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 9.507 0.000 6.922) 11.759 0.557 ( 9.994 0.000 9.261) 13.626 0.612 ( 6.572 0.000 -6.628) 9.334 0.727 ( 6.333 0.000 -8.016) 10.216 0.992 ( 3.282 0.000 13.924) 14.306 1.120 ( -2.017 0.000 0.851) 2.189 1.214 ( -2.894 0.000 1.744) 3.378 1.252 ( -3.223 0.000 -2.072) 3.832 1.338 ( 3.092 0.000 7.819) 8.408 1.491 ( -4.167 0.000 2.459) 4.839 1.541 ( -4.468 0.000 -2.053) 4.917 1.591 ( -0.588 0.000 -10.425) 10.442 1.715 ( -2.171 0.000 2.956) 3.668 1.738 ( 1.063 0.000 -2.986) 3.169 1.757 ( -4.043 0.000 -0.985) 4.161 1.768 ( -4.566 0.000 -2.864) 5.390 1.902 ( 2.073 0.000 0.463) 2.124 1.925 ( 0.926 0.000 -1.477) 1.743 2.014 ( -2.396 0.000 4.835) 5.396 2.081 ( -2.714 0.000 -1.623) 3.162 2.232 ( -2.997 0.000 1.533) 3.366 2.255 ( -5.590 0.000 1.603) 5.816 2.308 ( -1.327 0.000 -2.859) 3.152 2.350 ( -2.155 0.000 -6.372) 6.727 2.523 ( 6.234 0.000 4.989) 7.985 2.648 ( 5.627 0.000 -5.573) 7.919 2.688 ( 3.585 0.000 -1.708) 3.972 2.722 ( 5.292 0.000 -3.394) 6.286 2.731 ( 1.453 0.000 0.112) 1.457 2.733 ( 1.522 0.000 -0.095) 1.525 2.959 ( -0.886 0.000 0.508) 1.021 2.968 ( -0.963 0.000 -0.449) 1.062 3.146 ( 5.510 0.000 5.386) 7.705 3.237 ( 3.933 0.000 -3.742) 5.429 3.677 ( -3.007 0.000 9.885) 10.332 3.825 ( -5.615 0.000 -5.344) 7.751 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 11.311 0.000 3.770) 11.923 0.765 ( 8.628 0.000 -4.122) 9.562 0.766 ( 10.831 0.000 8.289) 13.639 0.882 ( 8.827 0.000 -3.028) 9.332 1.027 ( -0.004 0.000 5.474) 5.474 1.119 ( 1.805 0.000 -0.788) 1.970 1.127 ( -6.110 0.000 1.368) 6.261 1.159 ( -6.363 0.000 -1.854) 6.628 1.338 ( -5.557 0.000 3.578) 6.609 1.405 ( -7.945 0.000 0.118) 7.946 1.451 ( 1.910 0.000 2.609) 3.233 1.555 ( -2.797 0.000 -2.694) 3.883 1.677 ( -1.424 0.000 1.560) 2.112 1.693 ( -2.472 0.000 0.128) 2.475 1.714 ( 1.765 0.000 3.411) 3.841 1.837 ( 6.780 0.000 -8.268) 10.693 1.930 ( 0.900 0.000 -0.029) 0.901 1.939 ( 0.395 0.000 -0.879) 0.964 1.984 ( -1.060 0.000 6.565) 6.650 2.027 ( -8.085 0.000 4.339) 9.176 2.051 ( -4.654 0.000 -0.543) 4.685 2.171 ( -6.698 0.000 -6.187) 9.118 2.311 ( 0.986 0.000 -3.069) 3.224 2.331 ( 0.011 0.000 -6.329) 6.329 2.641 ( 5.203 0.000 4.448) 6.845 2.728 ( 0.816 0.000 2.118) 2.269 2.756 ( 4.435 0.000 -6.492) 7.862 2.765 ( 1.809 0.000 0.130) 1.813 2.768 ( 1.776 0.000 -0.140) 1.782 2.800 ( 2.539 0.000 -5.273) 5.852 2.938 ( -1.139 0.000 0.331) 1.186 2.944 ( -1.367 0.000 -0.349) 1.411 3.270 ( 6.763 0.000 4.796) 8.291 3.331 ( 5.166 0.000 -1.156) 5.294 3.610 ( -3.359 0.000 7.660) 8.364 3.705 ( -6.520 0.000 -1.852) 6.778 ======================= Grid point 157 (52/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -3.289 0.000 0.364) 3.309 0.857 ( 3.289 0.000 0.364) 3.309 0.928 ( -5.135 0.000 9.427) 10.735 0.928 ( 5.135 0.000 9.427) 10.735 1.048 ( -2.102 0.000 -0.847) 2.266 1.048 ( 2.102 0.000 -0.847) 2.266 1.098 ( -6.478 0.000 -6.104) 8.901 1.098 ( 6.478 0.000 -6.104) 8.901 1.274 ( -2.997 0.000 0.092) 2.999 1.274 ( 2.997 0.000 0.092) 2.999 1.506 ( -2.602 0.000 1.448) 2.978 1.506 ( 2.602 0.000 1.448) 2.978 1.666 ( -0.343 0.000 0.764) 0.838 1.666 ( 0.343 0.000 0.764) 0.838 1.824 ( -9.139 0.000 8.076) 12.196 1.824 ( 9.139 0.000 8.076) 12.196 1.940 ( -0.250 0.000 -0.417) 0.486 1.940 ( 0.250 0.000 -0.417) 0.486 1.960 ( -3.881 0.000 0.025) 3.881 1.960 ( 3.881 0.000 0.025) 3.881 2.052 ( -3.636 0.000 -6.535) 7.478 2.052 ( 3.636 0.000 -6.535) 7.478 2.328 ( -0.568 0.000 -4.406) 4.442 2.328 ( 0.568 0.000 -4.406) 4.442 2.712 ( -2.349 0.000 3.113) 3.900 2.712 ( 2.349 0.000 3.113) 3.900 2.786 ( -0.113 0.000 -0.001) 0.113 2.786 ( 0.113 0.000 -0.001) 0.113 2.812 ( -1.258 0.000 -5.760) 5.896 2.812 ( 1.258 0.000 -5.760) 5.896 2.926 ( -0.218 0.000 -0.039) 0.222 2.926 ( 0.218 0.000 -0.039) 0.222 3.370 ( -2.482 0.000 3.463) 4.260 3.370 ( 2.482 0.000 3.463) 4.260 3.600 ( -3.413 0.000 1.828) 3.872 3.600 ( 3.413 0.000 1.828) 3.872 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 6.611 8.096) 10.452 0.520 ( 0.000 7.103 8.663) 11.203 0.591 ( 0.000 4.690 -6.396) 7.931 0.696 ( 0.000 3.342 -8.851) 9.461 1.002 ( 0.000 5.112 16.071) 16.865 1.128 ( 0.000 -1.532 -0.497) 1.611 1.163 ( 0.000 -3.353 4.428) 5.554 1.327 ( 0.000 2.764 -8.960) 9.377 1.464 ( 0.000 11.018 7.708) 13.447 1.511 ( 0.000 -1.496 2.765) 3.144 1.545 ( 0.000 -1.920 -1.449) 2.405 1.614 ( 0.000 -2.465 -3.012) 3.892 1.681 ( 0.000 -3.065 0.661) 3.136 1.711 ( 0.000 3.632 -6.040) 7.048 1.842 ( 0.000 0.349 0.121) 0.369 1.868 ( 0.000 0.704 1.022) 1.241 1.896 ( 0.000 2.601 -4.235) 4.970 1.911 ( 0.000 -0.399 -1.101) 1.171 2.022 ( 0.000 -3.238 2.384) 4.021 2.102 ( 0.000 -2.278 -4.833) 5.343 2.183 ( 0.000 -3.766 5.932) 7.027 2.250 ( 0.000 -4.395 0.298) 4.405 2.310 ( 0.000 -1.521 -1.371) 2.048 2.326 ( 0.000 -4.279 -1.906) 4.685 2.491 ( 0.000 1.633 2.346) 2.858 2.581 ( 0.000 -1.535 -7.298) 7.457 2.601 ( 0.000 -1.591 0.254) 1.611 2.624 ( 0.000 -1.521 -2.653) 3.058 2.796 ( 0.000 5.742 1.186) 5.863 2.837 ( 0.000 8.338 -3.513) 9.048 2.964 ( 0.000 -1.310 1.143) 1.738 2.971 ( 0.000 0.525 -0.066) 0.529 3.107 ( 0.000 1.780 4.993) 5.301 3.204 ( 0.000 0.629 -4.647) 4.689 3.654 ( 0.000 -5.389 9.574) 10.986 3.801 ( 0.000 -7.934 -5.554) 9.685 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 5.806 2.259 7.853) 10.024 0.621 ( 5.175 2.334 -3.961) 6.922 0.642 ( 8.195 5.463 5.228) 11.151 0.777 ( 7.514 4.935 -6.794) 11.268 1.028 ( 1.460 3.096 10.097) 10.661 1.081 ( -1.894 -2.176 3.027) 4.182 1.213 ( 2.630 0.480 3.506) 4.409 1.338 ( -1.139 6.400 -5.762) 8.687 1.401 ( -4.721 4.133 6.140) 8.779 1.476 ( -3.564 -0.949 2.274) 4.333 1.512 ( -3.128 -3.767 -2.489) 5.493 1.551 ( -5.337 -2.219 -5.880) 8.245 1.657 ( 0.080 -1.049 3.613) 3.763 1.753 ( 1.211 1.078 -6.415) 6.617 1.785 ( -2.165 1.918 3.322) 4.405 1.840 ( -5.038 3.907 -0.994) 6.452 1.908 ( 1.270 0.869 -0.612) 1.656 1.929 ( 1.355 0.810 -1.835) 2.420 1.996 ( -1.100 -2.070 2.880) 3.713 2.066 ( -2.144 -2.001 -2.287) 3.719 2.201 ( 0.894 -3.366 0.949) 3.610 2.233 ( -2.864 -2.767 -1.586) 4.287 2.285 ( -4.080 -1.750 -0.479) 4.465 2.319 ( -0.497 -1.568 -3.206) 3.603 2.516 ( 4.168 -0.350 3.552) 5.487 2.610 ( 2.367 -3.482 -5.555) 6.971 2.647 ( 4.347 -1.275 -0.583) 4.568 2.671 ( 3.555 -2.816 -2.537) 5.197 2.807 ( 0.743 4.728 1.469) 5.006 2.852 ( 0.914 7.035 -3.759) 8.029 2.968 ( 0.481 0.026 0.704) 0.853 2.974 ( 0.448 1.348 -0.183) 1.432 3.149 ( 4.210 0.460 4.695) 6.323 3.233 ( 3.030 -0.275 -3.636) 4.741 3.626 ( -2.768 -5.143 8.986) 10.717 3.752 ( -4.620 -6.955 -3.897) 9.215 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 10.961 -1.698 4.973) 12.155 0.742 ( 7.733 -1.687 -3.875) 8.812 0.818 ( 8.754 3.539 8.885) 12.966 0.942 ( 8.650 5.141 -3.986) 10.823 1.011 ( -1.945 -1.744 6.083) 6.621 1.091 ( 1.131 -0.309 -1.122) 1.623 1.169 ( -8.244 3.244 2.703) 9.262 1.233 ( -7.563 3.803 -2.600) 8.855 1.343 ( -2.758 0.379 3.429) 4.417 1.399 ( -4.926 0.665 -0.273) 4.978 1.461 ( -0.345 1.049 -1.933) 2.226 1.501 ( 0.510 -3.986 -3.128) 5.092 1.666 ( -0.412 -0.384 3.804) 3.846 1.722 ( -3.051 2.312 -0.526) 3.864 1.750 ( 0.490 3.413 4.064) 5.330 1.828 ( 3.035 -0.651 -2.373) 3.907 1.902 ( -1.328 -1.076 0.679) 1.839 1.960 ( 1.398 1.923 -2.277) 3.292 2.000 ( 0.807 0.016 0.804) 1.139 2.033 ( -1.850 -0.447 0.560) 1.984 2.100 ( -6.988 4.714 2.836) 8.894 2.170 ( -4.554 0.203 -2.944) 5.427 2.278 ( 1.367 -3.314 -2.975) 4.659 2.307 ( -0.038 -1.876 -6.432) 6.701 2.601 ( 3.786 -3.488 3.028) 5.973 2.646 ( 1.336 -5.740 -1.050) 5.986 2.731 ( 3.016 -2.336 -2.118) 4.363 2.735 ( 3.262 -1.878 -2.725) 4.647 2.814 ( 0.216 2.875 1.152) 3.105 2.850 ( -1.045 3.414 -3.000) 4.663 2.983 ( 0.790 3.244 -0.101) 3.340 2.986 ( 0.610 3.549 -0.604) 3.651 3.250 ( 5.855 -1.828 4.413) 7.556 3.309 ( 4.329 -2.119 -1.297) 4.991 3.563 ( -3.188 -4.718 7.036) 9.052 3.648 ( -5.869 -5.591 -1.502) 8.244 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -3.496 -2.010 1.589) 4.334 0.833 ( 3.496 -2.010 1.589) 4.334 0.947 ( -4.782 0.045 9.151) 10.325 0.947 ( 4.782 0.045 9.151) 10.325 1.032 ( -1.767 -0.285 -0.113) 1.793 1.032 ( 1.767 -0.285 -0.113) 1.793 1.127 ( -3.976 2.115 -6.278) 7.726 1.127 ( 3.976 2.115 -6.278) 7.726 1.310 ( -1.855 3.373 -0.159) 3.853 1.310 ( 1.855 3.373 -0.159) 3.853 1.496 ( -1.583 -0.327 -0.079) 1.619 1.496 ( 1.583 -0.327 -0.079) 1.619 1.668 ( -1.574 0.574 0.189) 1.686 1.668 ( 1.574 0.574 0.189) 1.686 1.838 ( -5.135 -0.066 2.512) 5.717 1.838 ( 5.135 -0.066 2.512) 5.717 1.896 ( -3.319 1.061 5.312) 6.352 1.896 ( 3.319 1.061 5.312) 6.352 2.029 ( -0.264 -0.954 -0.902) 1.339 2.029 ( 0.264 -0.954 -0.902) 1.339 2.070 ( -4.230 5.325 -4.291) 8.041 2.070 ( 4.230 5.325 -4.291) 8.041 2.302 ( -0.831 -2.459 -4.675) 5.347 2.302 ( 0.831 -2.459 -4.675) 5.347 2.649 ( -1.236 -5.399 1.443) 5.724 2.649 ( 1.236 -5.399 1.443) 5.724 2.763 ( -0.485 -2.404 -2.680) 3.633 2.763 ( 0.485 -2.404 -2.680) 3.633 2.826 ( -1.127 2.392 -0.720) 2.741 2.826 ( 1.127 2.392 -0.720) 2.741 2.991 ( -0.110 4.444 -0.667) 4.495 2.991 ( 0.110 4.444 -0.667) 4.495 3.340 ( -2.382 -2.958 3.142) 4.930 3.340 ( 2.382 -2.958 3.142) 4.930 3.553 ( -3.122 -4.734 1.677) 5.914 3.553 ( 3.122 -4.734 1.677) 5.914 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.000 7.745 7.537) 10.807 0.691 ( 0.000 9.615 4.223) 10.501 0.710 ( 0.000 7.809 -4.179) 8.856 0.791 ( 0.000 6.482 -5.405) 8.440 1.089 ( 0.000 1.715 3.189) 3.621 1.108 ( 0.000 -0.443 -0.023) 0.444 1.182 ( 0.000 6.958 7.890) 10.519 1.330 ( 0.000 -2.724 -5.475) 6.115 1.461 ( 0.000 -2.634 1.400) 2.983 1.503 ( 0.000 -2.191 -2.485) 3.313 1.563 ( 0.000 -0.991 0.940) 1.366 1.598 ( 0.000 -0.288 -1.376) 1.405 1.725 ( 0.000 8.187 7.769) 11.287 1.814 ( 0.000 -3.622 3.642) 5.137 1.829 ( 0.000 3.950 0.884) 4.047 1.881 ( 0.000 -1.944 2.357) 3.055 1.896 ( 0.000 0.398 -7.197) 7.208 1.915 ( 0.000 1.704 -1.956) 2.594 1.956 ( 0.000 -2.405 -0.819) 2.541 2.027 ( 0.000 -4.139 -8.377) 9.344 2.089 ( 0.000 -6.052 5.712) 8.322 2.177 ( 0.000 -3.644 -1.229) 3.846 2.268 ( 0.000 -1.215 -1.403) 1.856 2.274 ( 0.000 -1.069 -3.455) 3.616 2.529 ( 0.000 2.161 2.126) 3.032 2.550 ( 0.000 -2.344 -1.391) 2.726 2.563 ( 0.000 -2.449 -0.155) 2.454 2.608 ( 0.000 0.718 -4.478) 4.535 2.886 ( 0.000 2.134 2.065) 2.970 2.929 ( 0.000 0.519 -2.252) 2.311 2.942 ( 0.000 0.388 4.208) 4.226 3.016 ( 0.000 4.391 -4.511) 6.295 3.151 ( 0.000 2.513 3.596) 4.387 3.222 ( 0.000 1.222 -3.552) 3.756 3.519 ( 0.000 -8.249 7.635) 11.240 3.625 ( 0.000 -9.880 -3.055) 10.342 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.360 6.459 6.039) 8.850 0.673 ( -0.716 3.798 -4.273) 5.762 0.766 ( 5.801 6.674 7.380) 11.518 0.891 ( 7.232 5.966 -5.483) 10.861 1.041 ( -3.167 0.281 3.908) 5.038 1.089 ( -0.286 1.363 -0.054) 1.394 1.276 ( 6.870 5.703 5.317) 10.392 1.355 ( -1.907 -5.482 -0.149) 5.806 1.408 ( -3.687 -2.703 -0.839) 4.648 1.449 ( -6.223 1.317 -4.095) 7.565 1.506 ( -3.985 -0.142 0.935) 4.095 1.549 ( -3.625 3.421 -3.074) 5.856 1.681 ( -2.085 1.277 5.538) 6.054 1.756 ( -0.058 -0.691 -1.376) 1.541 1.837 ( -0.931 2.378 5.234) 5.824 1.893 ( -3.450 1.367 -0.248) 3.719 1.912 ( 1.188 -2.326 2.985) 3.966 1.940 ( -0.398 0.899 -0.111) 0.989 1.985 ( 0.985 -3.495 -4.500) 5.783 2.008 ( 3.157 3.165 -4.553) 6.381 2.132 ( 1.520 -3.843 -1.232) 4.313 2.153 ( 0.916 -4.066 -3.633) 5.529 2.252 ( 0.059 -1.245 2.178) 2.509 2.310 ( -0.419 -0.104 -3.238) 3.267 2.513 ( -0.191 0.195 2.686) 2.700 2.566 ( -0.272 -0.826 -1.998) 2.180 2.610 ( 2.306 -2.513 -2.729) 4.368 2.616 ( 4.233 -2.733 -1.525) 5.264 2.886 ( -0.683 3.099 2.286) 3.911 2.920 ( -0.382 -0.625 -0.114) 0.742 2.977 ( 2.675 0.821 0.859) 2.927 3.017 ( 0.625 3.510 -3.320) 4.871 3.169 ( 1.874 1.570 3.113) 3.958 3.232 ( 1.098 0.277 -2.973) 3.182 3.497 ( -2.240 -7.911 7.167) 10.907 3.592 ( -3.280 -9.266 -2.450) 10.130 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 6.767 0.531 4.921) 8.384 0.711 ( 4.416 -1.400 -2.145) 5.105 0.872 ( 4.715 1.526 8.583) 9.911 0.963 ( -1.244 -1.986 2.809) 3.659 1.044 ( 3.287 3.989 0.123) 5.170 1.114 ( 3.114 2.912 -3.057) 5.246 1.185 ( -11.287 -1.549 1.445) 11.484 1.238 ( -9.417 -3.605 -3.920) 10.819 1.373 ( 0.885 3.320 4.288) 5.495 1.429 ( -2.851 0.995 1.262) 3.272 1.477 ( 1.736 1.958 -4.013) 4.791 1.505 ( 1.065 3.708 -5.363) 6.606 1.684 ( 1.105 2.419 3.955) 4.766 1.749 ( -2.462 0.070 -1.943) 3.137 1.817 ( -1.434 1.676 2.290) 3.180 1.831 ( 0.675 1.263 2.094) 2.536 1.911 ( -0.261 -0.082 2.049) 2.067 1.958 ( 1.652 0.236 2.623) 3.109 1.985 ( -1.349 -1.705 -2.723) 3.484 2.037 ( 0.249 1.016 -2.908) 3.090 2.154 ( 0.082 -1.892 -0.085) 1.896 2.195 ( 0.824 2.863 -3.060) 4.271 2.226 ( -1.260 0.400 0.510) 1.417 2.291 ( -0.512 0.953 -3.302) 3.475 2.532 ( 1.585 -4.196 0.292) 4.495 2.549 ( -0.492 -2.753 -2.042) 3.463 2.672 ( 3.017 -3.711 -0.223) 4.788 2.691 ( 2.750 -3.049 -1.520) 4.378 2.870 ( -0.467 2.662 1.628) 3.155 2.900 ( -1.553 1.510 -1.344) 2.549 3.027 ( 2.228 0.791 0.504) 2.417 3.042 ( 1.408 1.899 -1.478) 2.788 3.217 ( 3.064 -1.133 2.883) 4.357 3.263 ( 1.931 -2.292 -1.347) 3.286 3.446 ( -2.601 -7.100 5.486) 9.342 3.513 ( -4.636 -8.055 -1.239) 9.376 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -2.441 -4.814 3.119) 6.234 0.769 ( 2.441 -4.814 3.119) 6.234 0.931 ( -1.921 -1.175 5.062) 5.540 0.931 ( 1.921 -1.175 5.062) 5.540 1.031 ( -0.679 0.141 2.509) 2.603 1.031 ( 0.679 0.141 2.509) 2.603 1.171 ( -0.460 2.081 -6.158) 6.516 1.171 ( 0.460 2.081 -6.158) 6.516 1.370 ( -1.900 2.407 0.781) 3.164 1.370 ( 1.900 2.407 0.781) 3.164 1.518 ( -1.252 2.524 -2.384) 3.691 1.518 ( 1.252 2.524 -2.384) 3.691 1.703 ( -1.478 2.903 0.900) 3.379 1.703 ( 1.478 2.903 0.900) 3.379 1.829 ( -1.372 -0.206 -0.939) 1.675 1.829 ( 1.372 -0.206 -0.939) 1.675 1.939 ( -2.878 0.243 3.310) 4.393 1.939 ( 2.878 0.243 3.310) 4.393 2.007 ( -3.006 0.689 -0.151) 3.088 2.007 ( 3.006 0.689 -0.151) 3.088 2.157 ( -1.454 2.259 2.333) 3.558 2.157 ( 1.454 2.259 2.333) 3.558 2.266 ( -2.279 0.603 -6.341) 6.765 2.266 ( 2.279 0.603 -6.341) 6.765 2.549 ( -0.095 -4.346 -0.041) 4.347 2.549 ( 0.095 -4.346 -0.041) 4.347 2.708 ( -0.768 -3.665 -1.064) 3.893 2.708 ( 0.768 -3.665 -1.064) 3.893 2.875 ( -0.914 2.387 -0.141) 2.560 2.875 ( 0.914 2.387 -0.141) 2.560 3.053 ( -0.430 1.428 -0.394) 1.542 3.053 ( 0.430 1.428 -0.394) 1.542 3.272 ( -1.835 -3.625 2.134) 4.590 3.272 ( 1.835 -3.625 2.134) 4.590 3.437 ( -2.447 -6.832 1.087) 7.338 3.437 ( 2.447 -6.832 1.087) 7.338 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 5.846 6.494) 8.737 0.823 ( 0.000 4.994 -3.290) 5.981 0.910 ( 0.000 11.091 1.217) 11.158 0.926 ( 0.000 6.787 -1.373) 6.925 1.116 ( 0.000 1.510 -0.235) 1.528 1.143 ( 0.000 5.048 -1.794) 5.357 1.262 ( 0.000 -3.166 2.608) 4.102 1.313 ( 0.000 3.814 -2.107) 4.357 1.430 ( 0.000 0.673 1.958) 2.070 1.468 ( 0.000 -1.370 -0.433) 1.436 1.563 ( 0.000 0.270 0.410) 0.491 1.591 ( 0.000 0.376 -1.416) 1.465 1.689 ( 0.000 -7.045 5.883) 9.178 1.779 ( 0.000 -2.456 1.679) 2.975 1.807 ( 0.000 -6.587 -2.963) 7.223 1.818 ( 0.000 -4.346 -4.486) 6.246 1.875 ( 0.000 -3.565 7.389) 8.203 1.957 ( 0.000 2.638 0.669) 2.722 1.964 ( 0.000 1.595 -0.427) 1.651 1.983 ( 0.000 -3.044 3.830) 4.893 2.009 ( 0.000 -0.129 -7.507) 7.508 2.085 ( 0.000 -5.284 -5.358) 7.525 2.302 ( 0.000 5.017 0.652) 5.059 2.325 ( 0.000 5.580 -2.470) 6.102 2.494 ( 0.000 -2.894 -0.209) 2.901 2.505 ( 0.000 -3.246 -1.229) 3.471 2.579 ( 0.000 3.134 3.859) 4.971 2.658 ( 0.000 4.444 -4.371) 6.233 2.865 ( 0.000 -2.274 2.515) 3.391 2.908 ( 0.000 -2.167 -2.083) 3.006 2.990 ( 0.000 2.591 5.458) 6.042 3.087 ( 0.000 2.660 -4.947) 5.617 3.190 ( 0.000 1.036 3.215) 3.377 3.244 ( 0.000 0.798 -2.362) 2.494 3.359 ( 0.000 -7.758 5.340) 9.418 3.437 ( 0.000 -9.602 -2.537) 9.932 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -2.229 5.877 4.941) 7.995 0.763 ( -4.634 5.175 -1.971) 7.221 0.881 ( -1.045 4.656 3.053) 5.665 0.961 ( -0.069 1.736 -2.791) 3.288 1.089 ( -0.779 3.462 1.613) 3.898 1.143 ( 1.540 5.922 -2.145) 6.484 1.255 ( -2.860 -4.154 2.160) 5.486 1.311 ( -4.229 -2.210 -3.574) 5.962 1.410 ( 0.676 3.064 3.052) 4.377 1.473 ( 0.793 0.045 -2.959) 3.064 1.521 ( -3.652 1.764 3.823) 5.573 1.601 ( -1.511 1.360 -3.116) 3.720 1.675 ( 1.818 -0.496 2.974) 3.520 1.724 ( -1.056 -2.881 0.144) 3.072 1.808 ( -0.535 -7.630 -0.541) 7.668 1.816 ( 0.983 -3.463 0.438) 3.627 1.885 ( -0.681 -0.927 1.588) 1.961 1.930 ( -2.188 -0.036 -1.121) 2.459 2.007 ( 2.613 -1.880 1.748) 3.663 2.045 ( 3.582 -0.319 -2.151) 4.191 2.067 ( 2.772 0.085 -0.173) 2.778 2.121 ( 6.080 -0.631 -4.216) 7.426 2.278 ( -1.502 4.229 1.133) 4.629 2.324 ( 0.305 2.509 -3.730) 4.506 2.515 ( 0.267 -2.373 2.612) 3.539 2.545 ( 0.425 0.034 1.874) 1.922 2.558 ( 2.339 -1.677 -0.605) 2.941 2.626 ( -2.892 4.248 -4.926) 7.119 2.881 ( 1.277 -2.252 2.238) 3.422 2.911 ( 0.117 -0.947 -0.706) 1.187 2.992 ( 0.329 0.857 4.304) 4.401 3.078 ( -0.813 2.350 -4.428) 5.079 3.195 ( 0.502 0.525 2.371) 2.480 3.238 ( -0.526 -0.022 -1.854) 1.927 3.346 ( -1.336 -7.076 4.747) 8.625 3.415 ( -2.248 -8.963 -2.170) 9.492 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -0.493 1.600 3.881) 4.227 0.694 ( -2.042 -0.137 0.554) 2.121 0.868 ( -0.038 -1.450 2.530) 2.916 0.929 ( -2.183 -2.357 -1.011) 3.368 1.097 ( -1.007 2.260 3.259) 4.092 1.151 ( -7.902 -1.542 0.404) 8.062 1.169 ( -1.636 0.367 -0.656) 1.801 1.210 ( 1.472 4.866 -6.095) 7.936 1.413 ( -1.367 0.807 4.236) 4.524 1.457 ( -2.898 1.000 1.414) 3.376 1.512 ( 2.510 0.874 -2.324) 3.530 1.571 ( -0.633 2.037 -5.435) 5.839 1.720 ( -0.092 -2.798 1.934) 3.402 1.741 ( 3.717 2.525 -0.327) 4.506 1.809 ( 0.078 -2.996 4.316) 5.254 1.839 ( 1.101 0.451 1.011) 1.561 1.880 ( -0.522 -1.324 -3.001) 3.321 1.915 ( 1.715 -1.966 -4.809) 5.471 2.006 ( -0.940 -2.120 2.541) 3.440 2.058 ( -2.068 1.304 -1.935) 3.118 2.130 ( 3.105 3.161 3.936) 5.926 2.239 ( 5.384 2.574 -5.468) 8.094 2.281 ( 0.422 2.359 2.760) 3.656 2.335 ( 0.138 2.938 -1.729) 3.412 2.472 ( -0.793 -0.750 2.956) 3.151 2.555 ( -3.158 3.034 -4.344) 6.168 2.589 ( 2.126 -4.718 0.772) 5.232 2.616 ( 1.502 -4.562 -1.103) 4.928 2.896 ( 0.340 -0.651 2.386) 2.497 2.915 ( 0.210 0.774 0.297) 0.855 3.006 ( 1.166 -2.789 2.010) 3.630 3.060 ( -1.025 0.247 -3.322) 3.485 3.208 ( 0.846 -0.380 1.308) 1.603 3.230 ( -0.178 -1.353 -0.570) 1.479 3.316 ( -1.431 -5.738 3.014) 6.638 3.361 ( -3.122 -7.381 -1.284) 8.116 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.638 -3.942 3.654) 5.412 0.676 ( 0.638 -3.942 3.654) 5.412 0.889 ( -2.078 -3.642 -0.192) 4.198 0.889 ( 2.078 -3.642 -0.192) 4.198 1.052 ( -0.524 2.469 1.070) 2.741 1.052 ( 0.524 2.469 1.070) 2.741 1.210 ( -2.675 2.329 -1.895) 4.021 1.210 ( 2.675 2.329 -1.895) 4.021 1.409 ( -1.784 1.679 1.217) 2.735 1.409 ( 1.784 1.679 1.217) 2.735 1.552 ( -1.624 -0.035 -3.826) 4.156 1.552 ( 1.624 -0.035 -3.826) 4.156 1.747 ( -2.526 0.778 3.828) 4.652 1.747 ( 2.526 0.778 3.828) 4.652 1.828 ( -2.059 -0.400 -2.013) 2.907 1.828 ( 2.059 -0.400 -2.013) 2.907 1.916 ( -2.919 -0.232 -1.865) 3.472 1.916 ( 2.919 -0.232 -1.865) 3.472 2.007 ( -2.418 -1.873 -0.928) 3.197 2.007 ( 2.418 -1.873 -0.928) 3.197 2.214 ( -5.457 5.616 5.648) 9.655 2.214 ( 5.457 5.616 5.648) 9.655 2.321 ( -2.593 3.141 -4.092) 5.773 2.321 ( 2.593 3.141 -4.092) 5.773 2.502 ( -2.609 -0.344 -0.673) 2.717 2.502 ( 2.609 -0.344 -0.673) 2.717 2.618 ( -1.017 -5.740 -0.283) 5.836 2.618 ( 1.017 -5.740 -0.283) 5.836 2.908 ( -0.808 0.782 1.519) 1.890 2.908 ( 0.808 0.782 1.519) 1.890 3.035 ( -1.671 -2.943 -0.982) 3.523 3.035 ( 1.671 -2.943 -0.982) 3.523 3.224 ( -0.722 -1.246 0.832) 1.663 3.224 ( 0.722 -1.246 0.832) 1.663 3.312 ( -1.445 -5.764 0.277) 5.949 3.312 ( 1.445 -5.764 0.277) 5.949 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 3.360 3.297) 4.708 0.874 ( 0.000 0.409 -2.847) 2.876 1.029 ( 0.000 4.040 0.223) 4.046 1.070 ( 0.000 3.695 -2.877) 4.683 1.199 ( 0.000 8.299 5.400) 9.901 1.245 ( 0.000 1.992 4.201) 4.650 1.277 ( 0.000 6.921 -0.842) 6.972 1.332 ( 0.000 1.827 -4.536) 4.890 1.440 ( 0.000 -1.869 -0.380) 1.907 1.442 ( 0.000 -1.736 -0.506) 1.809 1.565 ( 0.000 -6.143 2.848) 6.771 1.572 ( 0.000 0.828 1.948) 2.117 1.622 ( 0.000 1.899 -0.771) 2.049 1.666 ( 0.000 -7.845 -3.047) 8.416 1.689 ( 0.000 -5.964 2.313) 6.397 1.719 ( 0.000 -5.203 -3.301) 6.162 1.822 ( 0.000 0.339 3.162) 3.180 1.948 ( 0.000 0.075 4.014) 4.015 1.950 ( 0.000 -4.457 -7.928) 9.095 1.980 ( 0.000 -0.557 2.015) 2.091 2.000 ( 0.000 0.832 0.450) 0.946 2.036 ( 0.000 -0.371 -5.162) 5.176 2.377 ( 0.000 -0.995 0.445) 1.090 2.395 ( 0.000 0.750 -0.934) 1.198 2.469 ( 0.000 1.848 0.904) 2.057 2.491 ( 0.000 2.601 -1.231) 2.878 2.668 ( 0.000 6.640 6.279) 9.138 2.766 ( 0.000 4.520 -2.910) 5.376 2.846 ( 0.000 2.820 -1.087) 3.023 2.859 ( 0.000 -2.566 -1.696) 3.076 2.995 ( 0.000 -3.612 8.201) 8.961 3.113 ( 0.000 -0.508 -4.354) 4.384 3.161 ( 0.000 -2.589 2.256) 3.434 3.215 ( 0.000 -5.822 -3.167) 6.628 3.279 ( 0.000 -0.561 1.657) 1.749 3.297 ( 0.000 -2.624 -0.098) 2.625 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -3.287 2.880 3.069) 5.341 0.838 ( -4.331 1.503 -2.601) 5.271 0.931 ( -7.193 1.868 0.683) 7.463 0.986 ( -7.306 0.432 -3.557) 8.137 1.187 ( -0.952 7.130 6.023) 9.382 1.222 ( -2.891 1.158 2.739) 4.147 1.259 ( -2.157 2.870 -0.529) 3.629 1.321 ( -0.930 5.827 -6.558) 8.822 1.424 ( -0.873 -1.721 2.292) 2.996 1.458 ( 1.097 -2.016 -1.828) 2.934 1.493 ( -3.529 -4.325 4.109) 6.931 1.614 ( -3.652 -4.588 -6.470) 8.733 1.634 ( 2.012 -1.598 3.172) 4.082 1.678 ( 4.675 -1.078 1.409) 5.000 1.703 ( 2.927 -1.739 -0.789) 3.495 1.753 ( 3.454 -3.141 -3.791) 6.014 1.875 ( 1.729 0.396 1.777) 2.511 1.924 ( -2.302 -2.078 -1.967) 3.673 1.960 ( 2.748 1.318 5.241) 6.063 2.032 ( 2.428 -0.613 -1.347) 2.844 2.070 ( 7.396 -1.162 -0.286) 7.492 2.103 ( 7.060 -0.825 -3.970) 8.141 2.352 ( -2.040 0.011 -0.052) 2.041 2.362 ( -2.352 1.490 -0.700) 2.871 2.481 ( 0.745 -0.077 1.255) 1.462 2.506 ( 0.879 -0.480 -1.184) 1.551 2.637 ( -2.987 6.688 5.905) 9.409 2.737 ( -3.070 5.646 -4.055) 7.599 2.857 ( 1.334 0.821 0.231) 1.584 2.876 ( 1.371 -1.522 -1.505) 2.542 2.974 ( -1.901 -3.908 7.703) 8.845 3.095 ( -1.959 -1.488 -4.749) 5.348 3.168 ( 0.589 -2.201 1.467) 2.710 3.201 ( -0.881 -4.424 -1.830) 4.868 3.273 ( -0.746 -0.867 1.298) 1.730 3.289 ( -0.874 -2.541 -0.177) 2.693 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -5.121 1.716 2.238) 5.846 0.717 ( -6.419 2.080 0.125) 6.749 0.828 ( -3.762 -2.644 -1.562) 4.856 0.858 ( -5.256 -4.634 -2.789) 7.541 1.157 ( -2.889 3.693 1.953) 5.080 1.166 ( -2.465 4.507 2.639) 5.775 1.218 ( 0.005 2.852 1.040) 3.035 1.302 ( -1.619 3.903 -5.121) 6.640 1.408 ( -0.187 -1.226 3.146) 3.381 1.446 ( -1.297 -2.010 1.022) 2.601 1.486 ( 1.025 -3.285 -3.345) 4.799 1.543 ( -2.897 -4.784 -5.446) 7.806 1.686 ( 2.974 0.233 3.198) 4.373 1.744 ( 2.525 -1.947 -1.194) 3.405 1.764 ( 1.998 -0.949 1.799) 2.851 1.833 ( 0.332 -3.202 -3.716) 4.917 1.863 ( 2.191 2.035 2.128) 3.670 1.904 ( 1.556 -0.083 -2.030) 2.559 2.011 ( 0.076 2.495 2.044) 3.227 2.055 ( -0.976 0.030 -2.006) 2.231 2.211 ( 6.895 2.657 3.284) 8.086 2.266 ( 8.553 1.145 -1.673) 8.790 2.324 ( -0.162 2.119 0.997) 2.348 2.358 ( 2.890 -0.857 -2.023) 3.631 2.479 ( -1.280 -1.598 2.062) 2.906 2.508 ( -0.739 -4.412 -0.630) 4.517 2.568 ( -3.848 4.212 4.179) 7.072 2.651 ( -5.905 4.657 -3.872) 8.458 2.882 ( 1.096 0.281 1.420) 1.816 2.910 ( 1.931 -1.380 -1.232) 2.675 2.938 ( -1.348 -3.704 4.843) 6.244 3.039 ( -3.615 -3.203 -4.874) 6.861 3.183 ( 1.132 -1.561 0.968) 2.158 3.200 ( 0.773 -2.082 -0.676) 2.321 3.250 ( -1.625 -1.337 1.007) 2.333 3.263 ( -1.694 -2.249 -0.317) 2.834 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -0.660 0.746 1.443) 1.754 0.643 ( 0.660 0.746 1.443) 1.754 0.798 ( -0.893 -5.462 -2.131) 5.930 0.798 ( 0.893 -5.462 -2.131) 5.930 1.130 ( -0.393 5.425 1.011) 5.532 1.130 ( 0.393 5.425 1.011) 5.532 1.254 ( -2.869 1.765 0.041) 3.369 1.254 ( 2.869 1.765 0.041) 3.369 1.422 ( -1.273 -0.358 0.000) 1.323 1.422 ( 1.273 -0.358 0.000) 1.323 1.505 ( -1.277 -4.186 -4.340) 6.163 1.505 ( 1.277 -4.186 -4.340) 6.163 1.744 ( -2.882 -0.221 2.898) 4.093 1.744 ( 2.882 -0.221 2.898) 4.093 1.790 ( -2.401 -2.938 -1.249) 3.995 1.790 ( 2.401 -2.938 -1.249) 3.995 1.950 ( -4.248 2.790 -0.122) 5.084 1.950 ( 4.248 2.790 -0.122) 5.084 1.991 ( -4.525 0.367 -1.719) 4.854 1.991 ( 4.525 0.367 -1.719) 4.854 2.308 ( -2.671 2.723 2.345) 4.477 2.308 ( 2.671 2.723 2.345) 4.477 2.395 ( -4.079 5.916 0.321) 7.193 2.395 ( 4.079 5.916 0.321) 7.193 2.479 ( -3.058 -5.547 2.231) 6.715 2.479 ( 3.058 -5.547 2.231) 6.715 2.538 ( -3.397 -0.043 -2.500) 4.218 2.538 ( 3.397 -0.043 -2.500) 4.218 2.903 ( -1.197 -0.702 2.717) 3.051 2.903 ( 1.197 -0.702 2.717) 3.051 2.971 ( -3.336 -3.310 -3.222) 5.698 2.971 ( 3.336 -3.310 -3.222) 5.698 3.210 ( -1.228 -0.558 0.661) 1.503 3.210 ( 1.228 -0.558 0.661) 1.503 3.231 ( -1.188 -2.561 -0.227) 2.832 3.231 ( 1.188 -2.561 -0.227) 2.832 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 -1.608 -0.235) 1.625 0.858 ( 0.000 1.608 -0.235) 1.625 1.082 ( 0.000 -1.419 -1.003) 1.738 1.082 ( 0.000 1.419 -1.003) 1.738 1.291 ( 0.000 -2.479 2.414) 3.460 1.291 ( 0.000 2.479 2.414) 3.460 1.392 ( 0.000 -6.528 5.032) 8.243 1.392 ( 0.000 6.528 5.032) 8.243 1.416 ( 0.000 -2.906 0.130) 2.909 1.416 ( 0.000 2.906 0.130) 2.909 1.488 ( 0.000 -8.890 -3.852) 9.689 1.488 ( 0.000 8.890 -3.852) 9.689 1.613 ( 0.000 -2.246 1.195) 2.544 1.613 ( 0.000 2.246 1.195) 2.544 1.650 ( 0.000 -1.907 -2.448) 3.103 1.650 ( 0.000 1.907 -2.448) 3.103 1.871 ( 0.000 -3.725 -4.076) 5.522 1.871 ( 0.000 3.725 -4.076) 5.522 1.963 ( 0.000 -1.026 2.493) 2.696 1.963 ( 0.000 1.026 2.493) 2.696 2.020 ( 0.000 -1.390 -0.611) 1.518 2.020 ( 0.000 1.390 -0.611) 1.518 2.369 ( 0.000 -1.028 -1.115) 1.516 2.369 ( 0.000 1.028 -1.115) 1.516 2.515 ( 0.000 -0.818 0.397) 0.909 2.515 ( 0.000 0.818 0.397) 0.909 2.783 ( 0.000 -1.384 1.125) 1.783 2.783 ( 0.000 1.384 1.125) 1.783 2.865 ( 0.000 -6.599 6.972) 9.599 2.865 ( 0.000 6.599 6.972) 9.599 3.000 ( 0.000 -9.709 -5.898) 11.360 3.000 ( 0.000 9.709 -5.898) 11.360 3.150 ( 0.000 -0.707 -0.134) 0.720 3.150 ( 0.000 0.707 -0.134) 0.720 3.282 ( 0.000 -0.306 0.748) 0.809 3.282 ( 0.000 0.306 0.748) 0.809 ======================= Grid point 191 (70/72) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -3.481 -1.799 -0.442) 3.943 0.825 ( -3.481 1.799 -0.442) 3.943 0.971 ( -9.614 -1.795 -1.309) 9.868 0.971 ( -9.614 1.795 -1.309) 9.868 1.265 ( -2.320 -1.995 1.843) 3.572 1.265 ( -2.320 1.995 1.843) 3.572 1.344 ( -3.752 -7.825 6.209) 10.671 1.344 ( -3.752 7.825 6.209) 10.671 1.417 ( 0.205 -0.583 -1.225) 1.372 1.417 ( 0.205 0.583 -1.225) 1.372 1.473 ( -1.624 -7.902 -6.038) 10.077 1.473 ( -1.624 7.902 -6.038) 10.077 1.654 ( 3.211 -1.168 1.811) 3.868 1.654 ( 3.211 1.168 1.811) 3.868 1.702 ( 4.830 -1.761 -2.755) 5.833 1.702 ( 4.830 1.761 -2.755) 5.833 1.892 ( -0.145 -1.149 0.651) 1.328 1.892 ( -0.145 1.149 0.651) 1.328 2.008 ( 3.859 -2.051 0.360) 4.385 2.008 ( 3.859 2.051 0.360) 4.385 2.074 ( 7.134 -1.968 -0.628) 7.427 2.074 ( 7.134 1.968 -0.628) 7.427 2.350 ( -1.598 -1.123 -1.317) 2.356 2.350 ( -1.598 1.123 -1.317) 2.356 2.502 ( -1.426 -0.991 0.527) 1.815 2.502 ( -1.426 0.991 0.527) 1.815 2.760 ( -2.807 -3.564 2.651) 5.254 2.760 ( -2.807 3.564 2.651) 5.254 2.870 ( 0.614 -3.813 4.676) 6.064 2.870 ( 0.614 3.813 4.676) 6.064 2.980 ( -1.768 -8.604 -5.545) 10.388 2.980 ( -1.768 8.604 -5.545) 10.388 3.156 ( 0.592 -0.591 -0.097) 0.842 3.156 ( 0.592 0.591 -0.097) 0.842 3.272 ( -1.053 -0.299 0.644) 1.270 3.272 ( -1.053 0.299 0.644) 1.270 ======================= Grid point 193 (71/72) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -4.558 -1.739 -0.427) 4.897 0.740 ( -4.558 1.739 -0.427) 4.897 0.790 ( -8.113 -1.051 -1.743) 8.364 0.790 ( -8.113 1.051 -1.743) 8.364 1.228 ( -0.955 -2.487 1.482) 3.049 1.228 ( -0.955 2.487 1.482) 3.049 1.279 ( -3.026 -5.813 3.323) 7.348 1.279 ( -3.026 5.813 3.323) 7.348 1.423 ( 0.447 -1.420 -2.102) 2.576 1.423 ( 0.447 1.420 -2.102) 2.576 1.446 ( -1.023 -4.030 -5.348) 6.774 1.446 ( -1.023 4.030 -5.348) 6.774 1.706 ( 2.360 -1.588 1.358) 3.152 1.706 ( 2.360 1.588 1.358) 3.152 1.778 ( 0.897 -2.091 -0.667) 2.371 1.778 ( 0.897 2.091 -0.667) 2.371 1.896 ( 3.001 -0.975 0.511) 3.197 1.896 ( 3.001 0.975 0.511) 3.197 2.050 ( -0.344 -0.948 -0.167) 1.022 2.050 ( -0.344 0.948 -0.167) 1.022 2.259 ( 9.959 -2.922 2.134) 10.596 2.259 ( 9.959 2.923 2.134) 10.596 2.340 ( 1.915 -2.081 -2.226) 3.599 2.340 ( 1.915 2.081 -2.226) 3.599 2.460 ( -2.729 -0.944 0.635) 2.957 2.460 ( -2.729 0.944 0.635) 2.957 2.667 ( -6.986 -3.666 2.805) 8.373 2.667 ( -6.986 3.666 2.805) 8.373 2.889 ( 1.255 -0.400 1.456) 1.964 2.889 ( 1.255 0.400 1.456) 1.964 2.945 ( -1.771 -5.294 -3.657) 6.674 2.945 ( -1.771 5.294 -3.657) 6.674 3.174 ( 1.367 -0.470 -0.007) 1.446 3.174 ( 1.367 0.470 -0.007) 1.446 3.244 ( -1.837 -0.335 0.402) 1.910 3.244 ( -1.837 0.335 0.402) 1.910 ======================= Grid point 195 (72/72) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -0.450 -4.506 -1.088) 4.657 0.698 ( 0.191 -4.501 -1.088) 4.635 0.698 ( -0.191 4.501 -1.088) 4.635 0.698 ( 0.450 4.506 -1.088) 4.657 1.234 ( -1.412 -4.360 1.442) 4.804 1.234 ( 1.348 -4.354 1.442) 4.781 1.234 ( -1.348 4.354 1.442) 4.781 1.234 ( 1.412 4.360 1.442) 4.804 1.432 ( -0.435 -2.557 -3.531) 4.381 1.432 ( 0.386 -2.555 -3.531) 4.376 1.432 ( -0.386 2.555 -3.531) 4.376 1.432 ( 0.435 2.557 -3.531) 4.381 1.750 ( -2.328 -1.020 0.991) 2.728 1.750 ( -1.440 0.451 0.991) 1.805 1.750 ( 1.440 -0.451 0.991) 1.805 1.750 ( 2.328 1.020 0.991) 2.728 1.991 ( -5.136 -1.014 -0.459) 5.255 1.991 ( -5.090 0.955 -0.459) 5.200 1.991 ( 5.090 -0.955 -0.459) 5.200 1.991 ( 5.136 1.014 -0.459) 5.255 2.369 ( -2.724 -4.513 1.204) 5.407 2.369 ( 1.175 -4.343 1.204) 4.657 2.369 ( -1.175 4.343 1.204) 4.657 2.369 ( 2.724 4.513 1.204) 5.407 2.506 ( -8.280 -3.780 0.655) 9.125 2.506 ( -4.585 -1.552 0.655) 4.885 2.506 ( 4.585 1.552 0.655) 4.885 2.506 ( 8.280 3.780 0.655) 9.125 2.915 ( -1.452 -2.185 -1.061) 2.830 2.915 ( 1.448 -2.184 -1.061) 2.827 2.915 ( -1.448 2.184 -1.061) 2.827 2.915 ( 1.452 2.185 -1.061) 2.830 3.206 ( -1.957 -0.407 0.156) 2.005 3.206 ( -1.941 0.386 0.156) 1.985 3.206 ( 1.941 -0.386 0.156) 1.985 3.206 ( 1.957 0.407 0.156) 2.005 =================== 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 18.676 13.138 13.008 0.000 0.000 -0.000 3/10800 20.0 4.914 3.703 3.680 0.000 0.000 -0.000 3/10800 30.0 2.745 2.197 2.111 0.000 0.000 -0.000 3/10800 40.0 1.936 1.613 1.518 0.000 0.000 -0.000 3/10800 50.0 1.511 1.293 1.203 0.000 0.000 -0.000 3/10800 60.0 1.245 1.085 1.002 0.000 0.000 -0.000 3/10800 70.0 1.061 0.936 0.860 0.000 0.000 -0.000 3/10800 80.0 0.925 0.824 0.755 0.000 0.000 -0.000 3/10800 90.0 0.821 0.736 0.673 0.000 0.000 -0.000 3/10800 100.0 0.738 0.665 0.607 0.000 0.000 -0.000 3/10800 110.0 0.670 0.606 0.553 0.000 0.000 -0.000 3/10800 120.0 0.614 0.557 0.507 0.000 0.000 -0.000 3/10800 130.0 0.567 0.515 0.469 0.000 0.000 -0.000 3/10800 140.0 0.526 0.479 0.436 0.000 0.000 -0.000 3/10800 150.0 0.491 0.448 0.407 0.000 0.000 -0.000 3/10800 160.0 0.460 0.420 0.382 0.000 0.000 -0.000 3/10800 170.0 0.433 0.396 0.360 0.000 0.000 -0.000 3/10800 180.0 0.409 0.374 0.340 0.000 0.000 -0.000 3/10800 190.0 0.387 0.355 0.322 0.000 0.000 -0.000 3/10800 200.0 0.368 0.337 0.306 0.000 0.000 -0.000 3/10800 210.0 0.350 0.321 0.292 0.000 0.000 -0.000 3/10800 220.0 0.334 0.307 0.278 0.000 0.000 -0.000 3/10800 230.0 0.320 0.294 0.266 0.000 0.000 -0.000 3/10800 240.0 0.307 0.282 0.255 0.000 0.000 -0.000 3/10800 250.0 0.294 0.270 0.245 0.000 0.000 -0.000 3/10800 260.0 0.283 0.260 0.236 0.000 0.000 -0.000 3/10800 270.0 0.272 0.251 0.227 0.000 0.000 -0.000 3/10800 280.0 0.263 0.242 0.219 0.000 0.000 -0.000 3/10800 290.0 0.254 0.233 0.212 0.000 0.000 -0.000 3/10800 300.0 0.245 0.226 0.205 0.000 0.000 -0.000 3/10800 310.0 0.237 0.218 0.198 0.000 0.000 -0.000 3/10800 320.0 0.230 0.212 0.192 0.000 0.000 -0.000 3/10800 330.0 0.223 0.205 0.186 0.000 0.000 -0.000 3/10800 340.0 0.216 0.199 0.181 0.000 0.000 -0.000 3/10800 350.0 0.210 0.194 0.175 0.000 0.000 -0.000 3/10800 360.0 0.204 0.188 0.171 0.000 0.000 -0.000 3/10800 370.0 0.199 0.183 0.166 0.000 0.000 -0.000 3/10800 380.0 0.194 0.178 0.162 0.000 0.000 -0.000 3/10800 390.0 0.189 0.174 0.157 0.000 0.000 -0.000 3/10800 400.0 0.184 0.169 0.154 0.000 0.000 -0.000 3/10800 410.0 0.179 0.165 0.150 0.000 0.000 -0.000 3/10800 420.0 0.175 0.161 0.146 0.000 0.000 -0.000 3/10800 430.0 0.171 0.158 0.143 0.000 0.000 -0.000 3/10800 440.0 0.167 0.154 0.140 0.000 0.000 -0.000 3/10800 450.0 0.163 0.151 0.137 0.000 0.000 -0.000 3/10800 460.0 0.160 0.147 0.134 0.000 0.000 -0.000 3/10800 470.0 0.157 0.144 0.131 0.000 0.000 -0.000 3/10800 480.0 0.153 0.141 0.128 0.000 0.000 -0.000 3/10800 490.0 0.150 0.138 0.125 0.000 0.000 -0.000 3/10800 500.0 0.147 0.136 0.123 0.000 0.000 -0.000 3/10800 510.0 0.144 0.133 0.120 0.000 0.000 -0.000 3/10800 520.0 0.141 0.130 0.118 0.000 0.000 -0.000 3/10800 530.0 0.139 0.128 0.116 0.000 0.000 -0.000 3/10800 540.0 0.136 0.126 0.114 0.000 0.000 -0.000 3/10800 550.0 0.134 0.123 0.112 0.000 0.000 -0.000 3/10800 560.0 0.131 0.121 0.110 0.000 0.000 -0.000 3/10800 570.0 0.129 0.119 0.108 0.000 0.000 -0.000 3/10800 580.0 0.127 0.117 0.106 0.000 0.000 -0.000 3/10800 590.0 0.125 0.115 0.104 0.000 0.000 -0.000 3/10800 600.0 0.123 0.113 0.102 0.000 0.000 -0.000 3/10800 610.0 0.121 0.111 0.101 0.000 0.000 -0.000 3/10800 620.0 0.119 0.109 0.099 0.000 0.000 -0.000 3/10800 630.0 0.117 0.108 0.098 0.000 0.000 -0.000 3/10800 640.0 0.115 0.106 0.096 0.000 0.000 -0.000 3/10800 650.0 0.113 0.104 0.095 0.000 0.000 -0.000 3/10800 660.0 0.111 0.103 0.093 0.000 0.000 -0.000 3/10800 670.0 0.110 0.101 0.092 0.000 0.000 -0.000 3/10800 680.0 0.108 0.100 0.090 0.000 0.000 -0.000 3/10800 690.0 0.107 0.098 0.089 0.000 0.000 -0.000 3/10800 700.0 0.105 0.097 0.088 0.000 0.000 -0.000 3/10800 710.0 0.104 0.096 0.087 0.000 0.000 -0.000 3/10800 720.0 0.102 0.094 0.085 0.000 0.000 -0.000 3/10800 730.0 0.101 0.093 0.084 0.000 0.000 -0.000 3/10800 740.0 0.099 0.092 0.083 0.000 0.000 -0.000 3/10800 750.0 0.098 0.090 0.082 0.000 0.000 -0.000 3/10800 760.0 0.097 0.089 0.081 0.000 0.000 -0.000 3/10800 770.0 0.096 0.088 0.080 0.000 0.000 -0.000 3/10800 780.0 0.094 0.087 0.079 0.000 0.000 -0.000 3/10800 790.0 0.093 0.086 0.078 0.000 0.000 -0.000 3/10800 800.0 0.092 0.085 0.077 0.000 0.000 -0.000 3/10800 810.0 0.091 0.084 0.076 0.000 0.000 -0.000 3/10800 820.0 0.090 0.083 0.075 0.000 0.000 -0.000 3/10800 830.0 0.089 0.082 0.074 0.000 0.000 -0.000 3/10800 840.0 0.088 0.081 0.073 0.000 0.000 -0.000 3/10800 850.0 0.087 0.080 0.072 0.000 0.000 -0.000 3/10800 860.0 0.086 0.079 0.071 0.000 0.000 -0.000 3/10800 870.0 0.085 0.078 0.071 0.000 0.000 -0.000 3/10800 880.0 0.084 0.077 0.070 0.000 0.000 -0.000 3/10800 890.0 0.083 0.076 0.069 0.000 0.000 -0.000 3/10800 900.0 0.082 0.075 0.068 0.000 0.000 -0.000 3/10800 910.0 0.081 0.075 0.068 0.000 0.000 -0.000 3/10800 920.0 0.080 0.074 0.067 0.000 0.000 -0.000 3/10800 930.0 0.079 0.073 0.066 0.000 0.000 -0.000 3/10800 940.0 0.078 0.072 0.065 0.000 0.000 -0.000 3/10800 950.0 0.077 0.071 0.065 0.000 0.000 -0.000 3/10800 960.0 0.077 0.071 0.064 0.000 0.000 -0.000 3/10800 970.0 0.076 0.070 0.063 0.000 0.000 -0.000 3/10800 980.0 0.075 0.069 0.063 0.000 0.000 -0.000 3/10800 990.0 0.074 0.069 0.062 0.000 0.000 -0.000 3/10800 1000.0 0.074 0.068 0.061 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m6105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:23:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|