----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:28:33]------------------------- 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 8.515183510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.373861679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.440251770000001 Atomic positions (fractional): *1 Pb 0.16878258037181 0.75000000000000 0.15419099248377 207.200 2 Pb 0.83121741962819 0.25000000000000 0.84580900751623 207.200 3 Pb 0.33121741962819 0.25000000000000 0.65419099248377 207.200 4 Pb 0.66878258037181 0.75000000000000 0.34580900751623 207.200 *5 I 0.99571364820666 0.25000000000000 0.32883112132239 126.904 6 I 0.50428635179334 0.75000000000000 0.82883112132239 126.904 7 I 0.00428635179334 0.75000000000000 0.67116887867761 126.904 8 I 0.49571364820666 0.25000000000000 0.17116887867761 126.904 *9 Br 0.34044586796492 0.75000000000000 0.44645880518291 79.904 10 Br 0.65955413203508 0.25000000000000 0.55354119481709 79.904 11 Br 0.84044586796492 0.75000000000000 0.05354119481709 79.904 12 Br 0.15955413203508 0.25000000000000 0.94645880518291 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.515183510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.373861679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.440251770000001 Atomic positions (fractional): *1 Pb 0.16878258037181 0.75000000000000 0.15419099248377 207.200 > 1 2 Pb 0.83121741962819 0.25000000000000 0.84580900751623 207.200 > 2 3 Pb 0.33121741962819 0.25000000000000 0.65419099248377 207.200 > 3 4 Pb 0.66878258037181 0.75000000000000 0.34580900751623 207.200 > 4 *5 I 0.99571364820666 0.25000000000000 0.32883112132239 126.904 > 5 6 I 0.50428635179334 0.75000000000000 0.82883112132239 126.904 > 6 7 I 0.00428635179334 0.75000000000000 0.67116887867761 126.904 > 7 8 I 0.49571364820666 0.25000000000000 0.17116887867761 126.904 > 8 *9 Br 0.34044586796492 0.75000000000000 0.44645880518291 79.904 > 9 10 Br 0.65955413203508 0.25000000000000 0.55354119481709 79.904 > 10 11 Br 0.84044586796492 0.75000000000000 0.05354119481709 79.904 > 11 12 Br 0.15955413203508 0.25000000000000 0.94645880518291 79.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.030367020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.121585039999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.880503540000003 Atomic positions (fractional): *1 Pb 0.08439129018590 0.25000000000000 0.07709549624189 207.200 > 1 2 Pb 0.58439129018590 0.25000000000000 0.07709549624189 207.200 > 1 3 Pb 0.08439129018590 0.58333333333333 0.07709549624189 207.200 > 1 4 Pb 0.58439129018590 0.58333333333333 0.07709549624189 207.200 > 1 5 Pb 0.08439129018590 0.91666666666667 0.07709549624189 207.200 > 1 6 Pb 0.58439129018590 0.91666666666667 0.07709549624189 207.200 > 1 7 Pb 0.08439129018590 0.25000000000000 0.57709549624189 207.200 > 1 8 Pb 0.58439129018590 0.25000000000000 0.57709549624189 207.200 > 1 9 Pb 0.08439129018590 0.58333333333333 0.57709549624189 207.200 > 1 10 Pb 0.58439129018590 0.58333333333333 0.57709549624189 207.200 > 1 11 Pb 0.08439129018590 0.91666666666667 0.57709549624189 207.200 > 1 12 Pb 0.58439129018590 0.91666666666667 0.57709549624189 207.200 > 1 13 Pb 0.41560870981410 0.08333333333333 0.42290450375811 207.200 > 2 14 Pb 0.91560870981410 0.08333333333333 0.42290450375811 207.200 > 2 15 Pb 0.41560870981410 0.41666666666667 0.42290450375811 207.200 > 2 16 Pb 0.91560870981410 0.41666666666667 0.42290450375811 207.200 > 2 17 Pb 0.41560870981410 0.75000000000000 0.42290450375811 207.200 > 2 18 Pb 0.91560870981410 0.75000000000000 0.42290450375811 207.200 > 2 19 Pb 0.41560870981410 0.08333333333333 0.92290450375811 207.200 > 2 20 Pb 0.91560870981410 0.08333333333333 0.92290450375811 207.200 > 2 21 Pb 0.41560870981410 0.41666666666667 0.92290450375811 207.200 > 2 22 Pb 0.91560870981410 0.41666666666667 0.92290450375811 207.200 > 2 23 Pb 0.41560870981410 0.75000000000000 0.92290450375811 207.200 > 2 24 Pb 0.91560870981410 0.75000000000000 0.92290450375811 207.200 > 2 25 Pb 0.16560870981410 0.08333333333333 0.32709549624189 207.200 > 3 26 Pb 0.66560870981410 0.08333333333333 0.32709549624189 207.200 > 3 27 Pb 0.16560870981410 0.41666666666667 0.32709549624189 207.200 > 3 28 Pb 0.66560870981410 0.41666666666667 0.32709549624189 207.200 > 3 29 Pb 0.16560870981410 0.75000000000000 0.32709549624189 207.200 > 3 30 Pb 0.66560870981410 0.75000000000000 0.32709549624189 207.200 > 3 31 Pb 0.16560870981410 0.08333333333333 0.82709549624189 207.200 > 3 32 Pb 0.66560870981410 0.08333333333333 0.82709549624189 207.200 > 3 33 Pb 0.16560870981410 0.41666666666667 0.82709549624189 207.200 > 3 34 Pb 0.66560870981410 0.41666666666667 0.82709549624189 207.200 > 3 35 Pb 0.16560870981410 0.75000000000000 0.82709549624189 207.200 > 3 36 Pb 0.66560870981410 0.75000000000000 0.82709549624189 207.200 > 3 37 Pb 0.33439129018590 0.25000000000000 0.17290450375811 207.200 > 4 38 Pb 0.83439129018590 0.25000000000000 0.17290450375811 207.200 > 4 39 Pb 0.33439129018590 0.58333333333333 0.17290450375811 207.200 > 4 40 Pb 0.83439129018590 0.58333333333333 0.17290450375811 207.200 > 4 41 Pb 0.33439129018590 0.91666666666667 0.17290450375811 207.200 > 4 42 Pb 0.83439129018590 0.91666666666667 0.17290450375811 207.200 > 4 43 Pb 0.33439129018590 0.25000000000000 0.67290450375811 207.200 > 4 44 Pb 0.83439129018590 0.25000000000000 0.67290450375811 207.200 > 4 45 Pb 0.33439129018590 0.58333333333333 0.67290450375811 207.200 > 4 46 Pb 0.83439129018590 0.58333333333333 0.67290450375811 207.200 > 4 47 Pb 0.33439129018590 0.91666666666667 0.67290450375811 207.200 > 4 48 Pb 0.83439129018590 0.91666666666667 0.67290450375811 207.200 > 4 *49 I 0.49785682410333 0.08333333333333 0.16441556066120 126.904 > 5 50 I 0.99785682410333 0.08333333333333 0.16441556066120 126.904 > 5 51 I 0.49785682410333 0.41666666666667 0.16441556066120 126.904 > 5 52 I 0.99785682410333 0.41666666666667 0.16441556066120 126.904 > 5 53 I 0.49785682410333 0.75000000000000 0.16441556066120 126.904 > 5 54 I 0.99785682410333 0.75000000000000 0.16441556066120 126.904 > 5 55 I 0.49785682410333 0.08333333333333 0.66441556066120 126.904 > 5 56 I 0.99785682410333 0.08333333333333 0.66441556066120 126.904 > 5 57 I 0.49785682410333 0.41666666666667 0.66441556066120 126.904 > 5 58 I 0.99785682410333 0.41666666666667 0.66441556066120 126.904 > 5 59 I 0.49785682410333 0.75000000000000 0.66441556066120 126.904 > 5 60 I 0.99785682410333 0.75000000000000 0.66441556066120 126.904 > 5 61 I 0.25214317589667 0.25000000000000 0.41441556066120 126.904 > 6 62 I 0.75214317589667 0.25000000000000 0.41441556066120 126.904 > 6 63 I 0.25214317589667 0.58333333333333 0.41441556066120 126.904 > 6 64 I 0.75214317589667 0.58333333333333 0.41441556066120 126.904 > 6 65 I 0.25214317589667 0.91666666666667 0.41441556066120 126.904 > 6 66 I 0.75214317589667 0.91666666666667 0.41441556066120 126.904 > 6 67 I 0.25214317589667 0.25000000000000 0.91441556066120 126.904 > 6 68 I 0.75214317589667 0.25000000000000 0.91441556066120 126.904 > 6 69 I 0.25214317589667 0.58333333333333 0.91441556066120 126.904 > 6 70 I 0.75214317589667 0.58333333333333 0.91441556066120 126.904 > 6 71 I 0.25214317589667 0.91666666666667 0.91441556066120 126.904 > 6 72 I 0.75214317589667 0.91666666666667 0.91441556066120 126.904 > 6 73 I 0.00214317589667 0.25000000000000 0.33558443933880 126.904 > 7 74 I 0.50214317589667 0.25000000000000 0.33558443933880 126.904 > 7 75 I 0.00214317589667 0.58333333333333 0.33558443933880 126.904 > 7 76 I 0.50214317589667 0.58333333333333 0.33558443933880 126.904 > 7 77 I 0.00214317589667 0.91666666666667 0.33558443933880 126.904 > 7 78 I 0.50214317589667 0.91666666666667 0.33558443933880 126.904 > 7 79 I 0.00214317589667 0.25000000000000 0.83558443933880 126.904 > 7 80 I 0.50214317589667 0.25000000000000 0.83558443933880 126.904 > 7 81 I 0.00214317589667 0.58333333333333 0.83558443933880 126.904 > 7 82 I 0.50214317589667 0.58333333333333 0.83558443933880 126.904 > 7 83 I 0.00214317589667 0.91666666666667 0.83558443933880 126.904 > 7 84 I 0.50214317589667 0.91666666666667 0.83558443933880 126.904 > 7 85 I 0.24785682410333 0.08333333333333 0.08558443933880 126.904 > 8 86 I 0.74785682410333 0.08333333333333 0.08558443933880 126.904 > 8 87 I 0.24785682410333 0.41666666666667 0.08558443933880 126.904 > 8 88 I 0.74785682410333 0.41666666666667 0.08558443933880 126.904 > 8 89 I 0.24785682410333 0.75000000000000 0.08558443933880 126.904 > 8 90 I 0.74785682410333 0.75000000000000 0.08558443933880 126.904 > 8 91 I 0.24785682410333 0.08333333333333 0.58558443933880 126.904 > 8 92 I 0.74785682410333 0.08333333333333 0.58558443933880 126.904 > 8 93 I 0.24785682410333 0.41666666666667 0.58558443933880 126.904 > 8 94 I 0.74785682410333 0.41666666666667 0.58558443933880 126.904 > 8 95 I 0.24785682410333 0.75000000000000 0.58558443933880 126.904 > 8 96 I 0.74785682410333 0.75000000000000 0.58558443933880 126.904 > 8 *97 Br 0.17022293398246 0.25000000000000 0.22322940259145 79.904 > 9 98 Br 0.67022293398246 0.25000000000000 0.22322940259145 79.904 > 9 99 Br 0.17022293398246 0.58333333333333 0.22322940259145 79.904 > 9 100 Br 0.67022293398246 0.58333333333333 0.22322940259145 79.904 > 9 101 Br 0.17022293398246 0.91666666666667 0.22322940259145 79.904 > 9 102 Br 0.67022293398246 0.91666666666667 0.22322940259145 79.904 > 9 103 Br 0.17022293398246 0.25000000000000 0.72322940259145 79.904 > 9 104 Br 0.67022293398246 0.25000000000000 0.72322940259145 79.904 > 9 105 Br 0.17022293398246 0.58333333333333 0.72322940259145 79.904 > 9 106 Br 0.67022293398246 0.58333333333333 0.72322940259145 79.904 > 9 107 Br 0.17022293398246 0.91666666666667 0.72322940259145 79.904 > 9 108 Br 0.67022293398246 0.91666666666667 0.72322940259145 79.904 > 9 109 Br 0.32977706601754 0.08333333333333 0.27677059740855 79.904 > 10 110 Br 0.82977706601754 0.08333333333333 0.27677059740855 79.904 > 10 111 Br 0.32977706601754 0.41666666666667 0.27677059740855 79.904 > 10 112 Br 0.82977706601754 0.41666666666667 0.27677059740855 79.904 > 10 113 Br 0.32977706601754 0.75000000000000 0.27677059740855 79.904 > 10 114 Br 0.82977706601754 0.75000000000000 0.27677059740855 79.904 > 10 115 Br 0.32977706601754 0.08333333333333 0.77677059740855 79.904 > 10 116 Br 0.82977706601754 0.08333333333333 0.77677059740855 79.904 > 10 117 Br 0.32977706601754 0.41666666666667 0.77677059740855 79.904 > 10 118 Br 0.82977706601754 0.41666666666667 0.77677059740855 79.904 > 10 119 Br 0.32977706601754 0.75000000000000 0.77677059740855 79.904 > 10 120 Br 0.82977706601754 0.75000000000000 0.77677059740855 79.904 > 10 121 Br 0.42022293398246 0.25000000000000 0.02677059740855 79.904 > 11 122 Br 0.92022293398246 0.25000000000000 0.02677059740855 79.904 > 11 123 Br 0.42022293398246 0.58333333333333 0.02677059740855 79.904 > 11 124 Br 0.92022293398246 0.58333333333333 0.02677059740855 79.904 > 11 125 Br 0.42022293398246 0.91666666666667 0.02677059740855 79.904 > 11 126 Br 0.92022293398246 0.91666666666667 0.02677059740855 79.904 > 11 127 Br 0.42022293398246 0.25000000000000 0.52677059740855 79.904 > 11 128 Br 0.92022293398246 0.25000000000000 0.52677059740855 79.904 > 11 129 Br 0.42022293398246 0.58333333333333 0.52677059740855 79.904 > 11 130 Br 0.92022293398246 0.58333333333333 0.52677059740855 79.904 > 11 131 Br 0.42022293398246 0.91666666666667 0.52677059740855 79.904 > 11 132 Br 0.92022293398246 0.91666666666667 0.52677059740855 79.904 > 11 133 Br 0.07977706601754 0.08333333333333 0.47322940259145 79.904 > 12 134 Br 0.57977706601754 0.08333333333333 0.47322940259145 79.904 > 12 135 Br 0.07977706601754 0.41666666666667 0.47322940259145 79.904 > 12 136 Br 0.57977706601754 0.41666666666667 0.47322940259145 79.904 > 12 137 Br 0.07977706601754 0.75000000000000 0.47322940259145 79.904 > 12 138 Br 0.57977706601754 0.75000000000000 0.47322940259145 79.904 > 12 139 Br 0.07977706601754 0.08333333333333 0.97322940259145 79.904 > 12 140 Br 0.57977706601754 0.08333333333333 0.97322940259145 79.904 > 12 141 Br 0.07977706601754 0.41666666666667 0.97322940259145 79.904 > 12 142 Br 0.57977706601754 0.41666666666667 0.97322940259145 79.904 > 12 143 Br 0.07977706601754 0.75000000000000 0.97322940259145 79.904 > 12 144 Br 0.57977706601754 0.75000000000000 0.97322940259145 79.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6887857 0.0000000 0.0000000 0.0000000 8.4349216 0.0000000 0.0000000 0.0000000 7.1394186 -------------------------- Born effective charges -------------------------- 1 Pb 3.7111881 0.0000000 0.0603849 0.0000000 4.5771745 0.0000000 0.8944125 0.0000000 3.6412545 2 Pb 3.7111881 0.0000000 0.0603849 0.0000000 4.5771745 0.0000000 0.8944125 0.0000000 3.6412545 3 Pb 3.7111881 0.0000000 -0.0603849 0.0000000 4.5771745 0.0000000 -0.8944125 0.0000000 3.6412545 4 Pb 3.7111881 0.0000000 -0.0603849 0.0000000 4.5771745 0.0000000 -0.8944125 0.0000000 3.6412545 5 I -1.9666760 0.0000000 0.8361131 0.0000000 -2.7126289 0.0000000 0.6889019 0.0000000 -1.1976461 6 I -1.9666760 0.0000000 -0.8361131 0.0000000 -2.7126289 0.0000000 -0.6889019 0.0000000 -1.1976461 7 I -1.9666760 0.0000000 0.8361131 0.0000000 -2.7126289 0.0000000 0.6889019 0.0000000 -1.1976461 8 I -1.9666760 0.0000000 -0.8361131 0.0000000 -2.7126289 0.0000000 -0.6889019 0.0000000 -1.1976461 9 Br -1.7445121 0.0000000 -0.0111369 0.0000000 -1.8645456 0.0000000 0.5284338 0.0000000 -2.4436084 10 Br -1.7445121 0.0000000 -0.0111369 0.0000000 -1.8645456 0.0000000 0.5284338 0.0000000 -2.4436084 11 Br -1.7445121 0.0000000 0.0111369 0.0000000 -1.8645456 0.0000000 -0.5284338 0.0000000 -2.4436084 12 Br -1.7445121 0.0000000 0.0111369 0.0000000 -1.8645456 0.0000000 -0.5284338 0.0000000 -2.4436084 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 240 - Time: 1.505 Solver_block: 200 / 240 - Time: 1.561 Solver_block: 240 / 240 - Time: 0.692 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.786 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 19:28:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:28:51]------------------------- 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 8.515183510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.373861679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.440251770000001 Atomic positions (fractional): 1 Pb 0.16878258037181 0.75000000000000 0.15419099248377 207.200 2 Pb 0.83121741962819 0.25000000000000 0.84580900751623 207.200 3 Pb 0.33121741962819 0.25000000000000 0.65419099248377 207.200 4 Pb 0.66878258037181 0.75000000000000 0.34580900751623 207.200 5 I 0.99571364820666 0.25000000000000 0.32883112132239 126.904 6 I 0.50428635179334 0.75000000000000 0.82883112132239 126.904 7 I 0.00428635179334 0.75000000000000 0.67116887867761 126.904 8 I 0.49571364820666 0.25000000000000 0.17116887867761 126.904 9 Br 0.34044586796492 0.75000000000000 0.44645880518291 79.904 10 Br 0.65955413203508 0.25000000000000 0.55354119481709 79.904 11 Br 0.84044586796492 0.75000000000000 0.05354119481709 79.904 12 Br 0.15955413203508 0.25000000000000 0.94645880518291 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.030367020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.121585039999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.880503540000003 Atomic positions (fractional): 1 Pb 0.08439129018590 0.25000000000000 0.07709549624189 207.200 > 1 2 Pb 0.58439129018590 0.25000000000000 0.07709549624189 207.200 > 1 3 Pb 0.08439129018590 0.58333333333333 0.07709549624189 207.200 > 1 4 Pb 0.58439129018590 0.58333333333333 0.07709549624189 207.200 > 1 5 Pb 0.08439129018590 0.91666666666667 0.07709549624189 207.200 > 1 6 Pb 0.58439129018590 0.91666666666667 0.07709549624189 207.200 > 1 7 Pb 0.08439129018590 0.25000000000000 0.57709549624189 207.200 > 1 8 Pb 0.58439129018590 0.25000000000000 0.57709549624189 207.200 > 1 9 Pb 0.08439129018590 0.58333333333333 0.57709549624189 207.200 > 1 10 Pb 0.58439129018590 0.58333333333333 0.57709549624189 207.200 > 1 11 Pb 0.08439129018590 0.91666666666667 0.57709549624189 207.200 > 1 12 Pb 0.58439129018590 0.91666666666667 0.57709549624189 207.200 > 1 13 Pb 0.41560870981410 0.08333333333333 0.42290450375811 207.200 > 13 14 Pb 0.91560870981410 0.08333333333333 0.42290450375811 207.200 > 13 15 Pb 0.41560870981410 0.41666666666667 0.42290450375811 207.200 > 13 16 Pb 0.91560870981410 0.41666666666667 0.42290450375811 207.200 > 13 17 Pb 0.41560870981410 0.75000000000000 0.42290450375811 207.200 > 13 18 Pb 0.91560870981410 0.75000000000000 0.42290450375811 207.200 > 13 19 Pb 0.41560870981410 0.08333333333333 0.92290450375811 207.200 > 13 20 Pb 0.91560870981410 0.08333333333333 0.92290450375811 207.200 > 13 21 Pb 0.41560870981410 0.41666666666667 0.92290450375811 207.200 > 13 22 Pb 0.91560870981410 0.41666666666667 0.92290450375811 207.200 > 13 23 Pb 0.41560870981410 0.75000000000000 0.92290450375811 207.200 > 13 24 Pb 0.91560870981410 0.75000000000000 0.92290450375811 207.200 > 13 25 Pb 0.16560870981410 0.08333333333333 0.32709549624189 207.200 > 25 26 Pb 0.66560870981410 0.08333333333333 0.32709549624189 207.200 > 25 27 Pb 0.16560870981410 0.41666666666667 0.32709549624189 207.200 > 25 28 Pb 0.66560870981410 0.41666666666667 0.32709549624189 207.200 > 25 29 Pb 0.16560870981410 0.75000000000000 0.32709549624189 207.200 > 25 30 Pb 0.66560870981410 0.75000000000000 0.32709549624189 207.200 > 25 31 Pb 0.16560870981410 0.08333333333333 0.82709549624189 207.200 > 25 32 Pb 0.66560870981410 0.08333333333333 0.82709549624189 207.200 > 25 33 Pb 0.16560870981410 0.41666666666667 0.82709549624189 207.200 > 25 34 Pb 0.66560870981410 0.41666666666667 0.82709549624189 207.200 > 25 35 Pb 0.16560870981410 0.75000000000000 0.82709549624189 207.200 > 25 36 Pb 0.66560870981410 0.75000000000000 0.82709549624189 207.200 > 25 37 Pb 0.33439129018590 0.25000000000000 0.17290450375811 207.200 > 37 38 Pb 0.83439129018590 0.25000000000000 0.17290450375811 207.200 > 37 39 Pb 0.33439129018590 0.58333333333333 0.17290450375811 207.200 > 37 40 Pb 0.83439129018590 0.58333333333333 0.17290450375811 207.200 > 37 41 Pb 0.33439129018590 0.91666666666667 0.17290450375811 207.200 > 37 42 Pb 0.83439129018590 0.91666666666667 0.17290450375811 207.200 > 37 43 Pb 0.33439129018590 0.25000000000000 0.67290450375811 207.200 > 37 44 Pb 0.83439129018590 0.25000000000000 0.67290450375811 207.200 > 37 45 Pb 0.33439129018590 0.58333333333333 0.67290450375811 207.200 > 37 46 Pb 0.83439129018590 0.58333333333333 0.67290450375811 207.200 > 37 47 Pb 0.33439129018590 0.91666666666667 0.67290450375811 207.200 > 37 48 Pb 0.83439129018590 0.91666666666667 0.67290450375811 207.200 > 37 49 I 0.49785682410333 0.08333333333333 0.16441556066120 126.904 > 49 50 I 0.99785682410333 0.08333333333333 0.16441556066120 126.904 > 49 51 I 0.49785682410333 0.41666666666667 0.16441556066120 126.904 > 49 52 I 0.99785682410333 0.41666666666667 0.16441556066120 126.904 > 49 53 I 0.49785682410333 0.75000000000000 0.16441556066120 126.904 > 49 54 I 0.99785682410333 0.75000000000000 0.16441556066120 126.904 > 49 55 I 0.49785682410333 0.08333333333333 0.66441556066120 126.904 > 49 56 I 0.99785682410333 0.08333333333333 0.66441556066120 126.904 > 49 57 I 0.49785682410333 0.41666666666667 0.66441556066120 126.904 > 49 58 I 0.99785682410333 0.41666666666667 0.66441556066120 126.904 > 49 59 I 0.49785682410333 0.75000000000000 0.66441556066120 126.904 > 49 60 I 0.99785682410333 0.75000000000000 0.66441556066120 126.904 > 49 61 I 0.25214317589667 0.25000000000000 0.41441556066120 126.904 > 61 62 I 0.75214317589667 0.25000000000000 0.41441556066120 126.904 > 61 63 I 0.25214317589667 0.58333333333333 0.41441556066120 126.904 > 61 64 I 0.75214317589667 0.58333333333333 0.41441556066120 126.904 > 61 65 I 0.25214317589667 0.91666666666667 0.41441556066120 126.904 > 61 66 I 0.75214317589667 0.91666666666667 0.41441556066120 126.904 > 61 67 I 0.25214317589667 0.25000000000000 0.91441556066120 126.904 > 61 68 I 0.75214317589667 0.25000000000000 0.91441556066120 126.904 > 61 69 I 0.25214317589667 0.58333333333333 0.91441556066120 126.904 > 61 70 I 0.75214317589667 0.58333333333333 0.91441556066120 126.904 > 61 71 I 0.25214317589667 0.91666666666667 0.91441556066120 126.904 > 61 72 I 0.75214317589667 0.91666666666667 0.91441556066120 126.904 > 61 73 I 0.00214317589667 0.25000000000000 0.33558443933880 126.904 > 73 74 I 0.50214317589667 0.25000000000000 0.33558443933880 126.904 > 73 75 I 0.00214317589667 0.58333333333333 0.33558443933880 126.904 > 73 76 I 0.50214317589667 0.58333333333333 0.33558443933880 126.904 > 73 77 I 0.00214317589667 0.91666666666667 0.33558443933880 126.904 > 73 78 I 0.50214317589667 0.91666666666667 0.33558443933880 126.904 > 73 79 I 0.00214317589667 0.25000000000000 0.83558443933880 126.904 > 73 80 I 0.50214317589667 0.25000000000000 0.83558443933880 126.904 > 73 81 I 0.00214317589667 0.58333333333333 0.83558443933880 126.904 > 73 82 I 0.50214317589667 0.58333333333333 0.83558443933880 126.904 > 73 83 I 0.00214317589667 0.91666666666667 0.83558443933880 126.904 > 73 84 I 0.50214317589667 0.91666666666667 0.83558443933880 126.904 > 73 85 I 0.24785682410333 0.08333333333333 0.08558443933880 126.904 > 85 86 I 0.74785682410333 0.08333333333333 0.08558443933880 126.904 > 85 87 I 0.24785682410333 0.41666666666667 0.08558443933880 126.904 > 85 88 I 0.74785682410333 0.41666666666667 0.08558443933880 126.904 > 85 89 I 0.24785682410333 0.75000000000000 0.08558443933880 126.904 > 85 90 I 0.74785682410333 0.75000000000000 0.08558443933880 126.904 > 85 91 I 0.24785682410333 0.08333333333333 0.58558443933880 126.904 > 85 92 I 0.74785682410333 0.08333333333333 0.58558443933880 126.904 > 85 93 I 0.24785682410333 0.41666666666667 0.58558443933880 126.904 > 85 94 I 0.74785682410333 0.41666666666667 0.58558443933880 126.904 > 85 95 I 0.24785682410333 0.75000000000000 0.58558443933880 126.904 > 85 96 I 0.74785682410333 0.75000000000000 0.58558443933880 126.904 > 85 97 Br 0.17022293398246 0.25000000000000 0.22322940259145 79.904 > 97 98 Br 0.67022293398246 0.25000000000000 0.22322940259145 79.904 > 97 99 Br 0.17022293398246 0.58333333333333 0.22322940259145 79.904 > 97 100 Br 0.67022293398246 0.58333333333333 0.22322940259145 79.904 > 97 101 Br 0.17022293398246 0.91666666666667 0.22322940259145 79.904 > 97 102 Br 0.67022293398246 0.91666666666667 0.22322940259145 79.904 > 97 103 Br 0.17022293398246 0.25000000000000 0.72322940259145 79.904 > 97 104 Br 0.67022293398246 0.25000000000000 0.72322940259145 79.904 > 97 105 Br 0.17022293398246 0.58333333333333 0.72322940259145 79.904 > 97 106 Br 0.67022293398246 0.58333333333333 0.72322940259145 79.904 > 97 107 Br 0.17022293398246 0.91666666666667 0.72322940259145 79.904 > 97 108 Br 0.67022293398246 0.91666666666667 0.72322940259145 79.904 > 97 109 Br 0.32977706601754 0.08333333333333 0.27677059740855 79.904 > 109 110 Br 0.82977706601754 0.08333333333333 0.27677059740855 79.904 > 109 111 Br 0.32977706601754 0.41666666666667 0.27677059740855 79.904 > 109 112 Br 0.82977706601754 0.41666666666667 0.27677059740855 79.904 > 109 113 Br 0.32977706601754 0.75000000000000 0.27677059740855 79.904 > 109 114 Br 0.82977706601754 0.75000000000000 0.27677059740855 79.904 > 109 115 Br 0.32977706601754 0.08333333333333 0.77677059740855 79.904 > 109 116 Br 0.82977706601754 0.08333333333333 0.77677059740855 79.904 > 109 117 Br 0.32977706601754 0.41666666666667 0.77677059740855 79.904 > 109 118 Br 0.82977706601754 0.41666666666667 0.77677059740855 79.904 > 109 119 Br 0.32977706601754 0.75000000000000 0.77677059740855 79.904 > 109 120 Br 0.82977706601754 0.75000000000000 0.77677059740855 79.904 > 109 121 Br 0.42022293398246 0.25000000000000 0.02677059740855 79.904 > 121 122 Br 0.92022293398246 0.25000000000000 0.02677059740855 79.904 > 121 123 Br 0.42022293398246 0.58333333333333 0.02677059740855 79.904 > 121 124 Br 0.92022293398246 0.58333333333333 0.02677059740855 79.904 > 121 125 Br 0.42022293398246 0.91666666666667 0.02677059740855 79.904 > 121 126 Br 0.92022293398246 0.91666666666667 0.02677059740855 79.904 > 121 127 Br 0.42022293398246 0.25000000000000 0.52677059740855 79.904 > 121 128 Br 0.92022293398246 0.25000000000000 0.52677059740855 79.904 > 121 129 Br 0.42022293398246 0.58333333333333 0.52677059740855 79.904 > 121 130 Br 0.92022293398246 0.58333333333333 0.52677059740855 79.904 > 121 131 Br 0.42022293398246 0.91666666666667 0.52677059740855 79.904 > 121 132 Br 0.92022293398246 0.91666666666667 0.52677059740855 79.904 > 121 133 Br 0.07977706601754 0.08333333333333 0.47322940259145 79.904 > 133 134 Br 0.57977706601754 0.08333333333333 0.47322940259145 79.904 > 133 135 Br 0.07977706601754 0.41666666666667 0.47322940259145 79.904 > 133 136 Br 0.57977706601754 0.41666666666667 0.47322940259145 79.904 > 133 137 Br 0.07977706601754 0.75000000000000 0.47322940259145 79.904 > 133 138 Br 0.57977706601754 0.75000000000000 0.47322940259145 79.904 > 133 139 Br 0.07977706601754 0.08333333333333 0.97322940259145 79.904 > 133 140 Br 0.57977706601754 0.08333333333333 0.97322940259145 79.904 > 133 141 Br 0.07977706601754 0.41666666666667 0.97322940259145 79.904 > 133 142 Br 0.57977706601754 0.41666666666667 0.97322940259145 79.904 > 133 143 Br 0.07977706601754 0.75000000000000 0.97322940259145 79.904 > 133 144 Br 0.57977706601754 0.75000000000000 0.97322940259145 79.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6887857 0.0000000 0.0000000 0.0000000 8.4349216 0.0000000 0.0000000 0.0000000 7.1394186 -------------------------- Born effective charges -------------------------- 1 Pb 3.7111881 0.0000000 0.0603849 0.0000000 4.5771745 0.0000000 0.8944125 0.0000000 3.6412545 2 Pb 3.7111881 0.0000000 0.0603849 0.0000000 4.5771745 0.0000000 0.8944125 0.0000000 3.6412545 3 Pb 3.7111881 0.0000000 -0.0603849 0.0000000 4.5771745 0.0000000 -0.8944125 0.0000000 3.6412545 4 Pb 3.7111881 0.0000000 -0.0603849 0.0000000 4.5771745 0.0000000 -0.8944125 0.0000000 3.6412545 5 I -1.9666760 0.0000000 0.8361131 0.0000000 -2.7126289 0.0000000 0.6889019 0.0000000 -1.1976461 6 I -1.9666760 0.0000000 -0.8361131 0.0000000 -2.7126289 0.0000000 -0.6889019 0.0000000 -1.1976461 7 I -1.9666760 0.0000000 0.8361131 0.0000000 -2.7126289 0.0000000 0.6889019 0.0000000 -1.1976461 8 I -1.9666760 0.0000000 -0.8361131 0.0000000 -2.7126289 0.0000000 -0.6889019 0.0000000 -1.1976461 9 Br -1.7445121 0.0000000 -0.0111369 0.0000000 -1.8645456 0.0000000 0.5284338 0.0000000 -2.4436084 10 Br -1.7445121 0.0000000 -0.0111369 0.0000000 -1.8645456 0.0000000 0.5284338 0.0000000 -2.4436084 11 Br -1.7445121 0.0000000 0.0111369 0.0000000 -1.8645456 0.0000000 -0.5284338 0.0000000 -2.4436084 12 Br -1.7445121 0.0000000 0.0111369 0.0000000 -1.8645456 0.0000000 -0.5284338 0.0000000 -2.4436084 ---------------------------------------------------------------------------- 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 19:29:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:29:07]------------------------- 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 8.515183510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.373861679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.440251770000001 Atomic positions (fractional): 1 Pb 0.16878258037181 0.75000000000000 0.15419099248377 207.200 2 Pb 0.83121741962819 0.25000000000000 0.84580900751623 207.200 3 Pb 0.33121741962819 0.25000000000000 0.65419099248377 207.200 4 Pb 0.66878258037181 0.75000000000000 0.34580900751623 207.200 5 I 0.99571364820666 0.25000000000000 0.32883112132239 126.904 6 I 0.50428635179334 0.75000000000000 0.82883112132239 126.904 7 I 0.00428635179334 0.75000000000000 0.67116887867761 126.904 8 I 0.49571364820666 0.25000000000000 0.17116887867761 126.904 9 Br 0.34044586796492 0.75000000000000 0.44645880518291 79.904 10 Br 0.65955413203508 0.25000000000000 0.55354119481709 79.904 11 Br 0.84044586796492 0.75000000000000 0.05354119481709 79.904 12 Br 0.15955413203508 0.25000000000000 0.94645880518291 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.030367020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.121585039999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.880503540000003 Atomic positions (fractional): 1 Pb 0.08439129018590 0.25000000000000 0.07709549624189 207.200 > 1 2 Pb 0.58439129018590 0.25000000000000 0.07709549624189 207.200 > 1 3 Pb 0.08439129018590 0.58333333333333 0.07709549624189 207.200 > 1 4 Pb 0.58439129018590 0.58333333333333 0.07709549624189 207.200 > 1 5 Pb 0.08439129018590 0.91666666666667 0.07709549624189 207.200 > 1 6 Pb 0.58439129018590 0.91666666666667 0.07709549624189 207.200 > 1 7 Pb 0.08439129018590 0.25000000000000 0.57709549624189 207.200 > 1 8 Pb 0.58439129018590 0.25000000000000 0.57709549624189 207.200 > 1 9 Pb 0.08439129018590 0.58333333333333 0.57709549624189 207.200 > 1 10 Pb 0.58439129018590 0.58333333333333 0.57709549624189 207.200 > 1 11 Pb 0.08439129018590 0.91666666666667 0.57709549624189 207.200 > 1 12 Pb 0.58439129018590 0.91666666666667 0.57709549624189 207.200 > 1 13 Pb 0.41560870981410 0.08333333333333 0.42290450375811 207.200 > 13 14 Pb 0.91560870981410 0.08333333333333 0.42290450375811 207.200 > 13 15 Pb 0.41560870981410 0.41666666666667 0.42290450375811 207.200 > 13 16 Pb 0.91560870981410 0.41666666666667 0.42290450375811 207.200 > 13 17 Pb 0.41560870981410 0.75000000000000 0.42290450375811 207.200 > 13 18 Pb 0.91560870981410 0.75000000000000 0.42290450375811 207.200 > 13 19 Pb 0.41560870981410 0.08333333333333 0.92290450375811 207.200 > 13 20 Pb 0.91560870981410 0.08333333333333 0.92290450375811 207.200 > 13 21 Pb 0.41560870981410 0.41666666666667 0.92290450375811 207.200 > 13 22 Pb 0.91560870981410 0.41666666666667 0.92290450375811 207.200 > 13 23 Pb 0.41560870981410 0.75000000000000 0.92290450375811 207.200 > 13 24 Pb 0.91560870981410 0.75000000000000 0.92290450375811 207.200 > 13 25 Pb 0.16560870981410 0.08333333333333 0.32709549624189 207.200 > 25 26 Pb 0.66560870981410 0.08333333333333 0.32709549624189 207.200 > 25 27 Pb 0.16560870981410 0.41666666666667 0.32709549624189 207.200 > 25 28 Pb 0.66560870981410 0.41666666666667 0.32709549624189 207.200 > 25 29 Pb 0.16560870981410 0.75000000000000 0.32709549624189 207.200 > 25 30 Pb 0.66560870981410 0.75000000000000 0.32709549624189 207.200 > 25 31 Pb 0.16560870981410 0.08333333333333 0.82709549624189 207.200 > 25 32 Pb 0.66560870981410 0.08333333333333 0.82709549624189 207.200 > 25 33 Pb 0.16560870981410 0.41666666666667 0.82709549624189 207.200 > 25 34 Pb 0.66560870981410 0.41666666666667 0.82709549624189 207.200 > 25 35 Pb 0.16560870981410 0.75000000000000 0.82709549624189 207.200 > 25 36 Pb 0.66560870981410 0.75000000000000 0.82709549624189 207.200 > 25 37 Pb 0.33439129018590 0.25000000000000 0.17290450375811 207.200 > 37 38 Pb 0.83439129018590 0.25000000000000 0.17290450375811 207.200 > 37 39 Pb 0.33439129018590 0.58333333333333 0.17290450375811 207.200 > 37 40 Pb 0.83439129018590 0.58333333333333 0.17290450375811 207.200 > 37 41 Pb 0.33439129018590 0.91666666666667 0.17290450375811 207.200 > 37 42 Pb 0.83439129018590 0.91666666666667 0.17290450375811 207.200 > 37 43 Pb 0.33439129018590 0.25000000000000 0.67290450375811 207.200 > 37 44 Pb 0.83439129018590 0.25000000000000 0.67290450375811 207.200 > 37 45 Pb 0.33439129018590 0.58333333333333 0.67290450375811 207.200 > 37 46 Pb 0.83439129018590 0.58333333333333 0.67290450375811 207.200 > 37 47 Pb 0.33439129018590 0.91666666666667 0.67290450375811 207.200 > 37 48 Pb 0.83439129018590 0.91666666666667 0.67290450375811 207.200 > 37 49 I 0.49785682410333 0.08333333333333 0.16441556066120 126.904 > 49 50 I 0.99785682410333 0.08333333333333 0.16441556066120 126.904 > 49 51 I 0.49785682410333 0.41666666666667 0.16441556066120 126.904 > 49 52 I 0.99785682410333 0.41666666666667 0.16441556066120 126.904 > 49 53 I 0.49785682410333 0.75000000000000 0.16441556066120 126.904 > 49 54 I 0.99785682410333 0.75000000000000 0.16441556066120 126.904 > 49 55 I 0.49785682410333 0.08333333333333 0.66441556066120 126.904 > 49 56 I 0.99785682410333 0.08333333333333 0.66441556066120 126.904 > 49 57 I 0.49785682410333 0.41666666666667 0.66441556066120 126.904 > 49 58 I 0.99785682410333 0.41666666666667 0.66441556066120 126.904 > 49 59 I 0.49785682410333 0.75000000000000 0.66441556066120 126.904 > 49 60 I 0.99785682410333 0.75000000000000 0.66441556066120 126.904 > 49 61 I 0.25214317589667 0.25000000000000 0.41441556066120 126.904 > 61 62 I 0.75214317589667 0.25000000000000 0.41441556066120 126.904 > 61 63 I 0.25214317589667 0.58333333333333 0.41441556066120 126.904 > 61 64 I 0.75214317589667 0.58333333333333 0.41441556066120 126.904 > 61 65 I 0.25214317589667 0.91666666666667 0.41441556066120 126.904 > 61 66 I 0.75214317589667 0.91666666666667 0.41441556066120 126.904 > 61 67 I 0.25214317589667 0.25000000000000 0.91441556066120 126.904 > 61 68 I 0.75214317589667 0.25000000000000 0.91441556066120 126.904 > 61 69 I 0.25214317589667 0.58333333333333 0.91441556066120 126.904 > 61 70 I 0.75214317589667 0.58333333333333 0.91441556066120 126.904 > 61 71 I 0.25214317589667 0.91666666666667 0.91441556066120 126.904 > 61 72 I 0.75214317589667 0.91666666666667 0.91441556066120 126.904 > 61 73 I 0.00214317589667 0.25000000000000 0.33558443933880 126.904 > 73 74 I 0.50214317589667 0.25000000000000 0.33558443933880 126.904 > 73 75 I 0.00214317589667 0.58333333333333 0.33558443933880 126.904 > 73 76 I 0.50214317589667 0.58333333333333 0.33558443933880 126.904 > 73 77 I 0.00214317589667 0.91666666666667 0.33558443933880 126.904 > 73 78 I 0.50214317589667 0.91666666666667 0.33558443933880 126.904 > 73 79 I 0.00214317589667 0.25000000000000 0.83558443933880 126.904 > 73 80 I 0.50214317589667 0.25000000000000 0.83558443933880 126.904 > 73 81 I 0.00214317589667 0.58333333333333 0.83558443933880 126.904 > 73 82 I 0.50214317589667 0.58333333333333 0.83558443933880 126.904 > 73 83 I 0.00214317589667 0.91666666666667 0.83558443933880 126.904 > 73 84 I 0.50214317589667 0.91666666666667 0.83558443933880 126.904 > 73 85 I 0.24785682410333 0.08333333333333 0.08558443933880 126.904 > 85 86 I 0.74785682410333 0.08333333333333 0.08558443933880 126.904 > 85 87 I 0.24785682410333 0.41666666666667 0.08558443933880 126.904 > 85 88 I 0.74785682410333 0.41666666666667 0.08558443933880 126.904 > 85 89 I 0.24785682410333 0.75000000000000 0.08558443933880 126.904 > 85 90 I 0.74785682410333 0.75000000000000 0.08558443933880 126.904 > 85 91 I 0.24785682410333 0.08333333333333 0.58558443933880 126.904 > 85 92 I 0.74785682410333 0.08333333333333 0.58558443933880 126.904 > 85 93 I 0.24785682410333 0.41666666666667 0.58558443933880 126.904 > 85 94 I 0.74785682410333 0.41666666666667 0.58558443933880 126.904 > 85 95 I 0.24785682410333 0.75000000000000 0.58558443933880 126.904 > 85 96 I 0.74785682410333 0.75000000000000 0.58558443933880 126.904 > 85 97 Br 0.17022293398246 0.25000000000000 0.22322940259145 79.904 > 97 98 Br 0.67022293398246 0.25000000000000 0.22322940259145 79.904 > 97 99 Br 0.17022293398246 0.58333333333333 0.22322940259145 79.904 > 97 100 Br 0.67022293398246 0.58333333333333 0.22322940259145 79.904 > 97 101 Br 0.17022293398246 0.91666666666667 0.22322940259145 79.904 > 97 102 Br 0.67022293398246 0.91666666666667 0.22322940259145 79.904 > 97 103 Br 0.17022293398246 0.25000000000000 0.72322940259145 79.904 > 97 104 Br 0.67022293398246 0.25000000000000 0.72322940259145 79.904 > 97 105 Br 0.17022293398246 0.58333333333333 0.72322940259145 79.904 > 97 106 Br 0.67022293398246 0.58333333333333 0.72322940259145 79.904 > 97 107 Br 0.17022293398246 0.91666666666667 0.72322940259145 79.904 > 97 108 Br 0.67022293398246 0.91666666666667 0.72322940259145 79.904 > 97 109 Br 0.32977706601754 0.08333333333333 0.27677059740855 79.904 > 109 110 Br 0.82977706601754 0.08333333333333 0.27677059740855 79.904 > 109 111 Br 0.32977706601754 0.41666666666667 0.27677059740855 79.904 > 109 112 Br 0.82977706601754 0.41666666666667 0.27677059740855 79.904 > 109 113 Br 0.32977706601754 0.75000000000000 0.27677059740855 79.904 > 109 114 Br 0.82977706601754 0.75000000000000 0.27677059740855 79.904 > 109 115 Br 0.32977706601754 0.08333333333333 0.77677059740855 79.904 > 109 116 Br 0.82977706601754 0.08333333333333 0.77677059740855 79.904 > 109 117 Br 0.32977706601754 0.41666666666667 0.77677059740855 79.904 > 109 118 Br 0.82977706601754 0.41666666666667 0.77677059740855 79.904 > 109 119 Br 0.32977706601754 0.75000000000000 0.77677059740855 79.904 > 109 120 Br 0.82977706601754 0.75000000000000 0.77677059740855 79.904 > 109 121 Br 0.42022293398246 0.25000000000000 0.02677059740855 79.904 > 121 122 Br 0.92022293398246 0.25000000000000 0.02677059740855 79.904 > 121 123 Br 0.42022293398246 0.58333333333333 0.02677059740855 79.904 > 121 124 Br 0.92022293398246 0.58333333333333 0.02677059740855 79.904 > 121 125 Br 0.42022293398246 0.91666666666667 0.02677059740855 79.904 > 121 126 Br 0.92022293398246 0.91666666666667 0.02677059740855 79.904 > 121 127 Br 0.42022293398246 0.25000000000000 0.52677059740855 79.904 > 121 128 Br 0.92022293398246 0.25000000000000 0.52677059740855 79.904 > 121 129 Br 0.42022293398246 0.58333333333333 0.52677059740855 79.904 > 121 130 Br 0.92022293398246 0.58333333333333 0.52677059740855 79.904 > 121 131 Br 0.42022293398246 0.91666666666667 0.52677059740855 79.904 > 121 132 Br 0.92022293398246 0.91666666666667 0.52677059740855 79.904 > 121 133 Br 0.07977706601754 0.08333333333333 0.47322940259145 79.904 > 133 134 Br 0.57977706601754 0.08333333333333 0.47322940259145 79.904 > 133 135 Br 0.07977706601754 0.41666666666667 0.47322940259145 79.904 > 133 136 Br 0.57977706601754 0.41666666666667 0.47322940259145 79.904 > 133 137 Br 0.07977706601754 0.75000000000000 0.47322940259145 79.904 > 133 138 Br 0.57977706601754 0.75000000000000 0.47322940259145 79.904 > 133 139 Br 0.07977706601754 0.08333333333333 0.97322940259145 79.904 > 133 140 Br 0.57977706601754 0.08333333333333 0.97322940259145 79.904 > 133 141 Br 0.07977706601754 0.41666666666667 0.97322940259145 79.904 > 133 142 Br 0.57977706601754 0.41666666666667 0.97322940259145 79.904 > 133 143 Br 0.07977706601754 0.75000000000000 0.97322940259145 79.904 > 133 144 Br 0.57977706601754 0.75000000000000 0.97322940259145 79.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6887857 0.0000000 0.0000000 0.0000000 8.4349216 0.0000000 0.0000000 0.0000000 7.1394186 -------------------------- Born effective charges -------------------------- 1 Pb 3.7111881 0.0000000 0.0603849 0.0000000 4.5771745 0.0000000 0.8944125 0.0000000 3.6412545 2 Pb 3.7111881 0.0000000 0.0603849 0.0000000 4.5771745 0.0000000 0.8944125 0.0000000 3.6412545 3 Pb 3.7111881 0.0000000 -0.0603849 0.0000000 4.5771745 0.0000000 -0.8944125 0.0000000 3.6412545 4 Pb 3.7111881 0.0000000 -0.0603849 0.0000000 4.5771745 0.0000000 -0.8944125 0.0000000 3.6412545 5 I -1.9666760 0.0000000 0.8361131 0.0000000 -2.7126289 0.0000000 0.6889019 0.0000000 -1.1976461 6 I -1.9666760 0.0000000 -0.8361131 0.0000000 -2.7126289 0.0000000 -0.6889019 0.0000000 -1.1976461 7 I -1.9666760 0.0000000 0.8361131 0.0000000 -2.7126289 0.0000000 0.6889019 0.0000000 -1.1976461 8 I -1.9666760 0.0000000 -0.8361131 0.0000000 -2.7126289 0.0000000 -0.6889019 0.0000000 -1.1976461 9 Br -1.7445121 0.0000000 -0.0111369 0.0000000 -1.8645456 0.0000000 0.5284338 0.0000000 -2.4436084 10 Br -1.7445121 0.0000000 -0.0111369 0.0000000 -1.8645456 0.0000000 0.5284338 0.0000000 -2.4436084 11 Br -1.7445121 0.0000000 0.0111369 0.0000000 -1.8645456 0.0000000 -0.5284338 0.0000000 -2.4436084 12 Br -1.7445121 0.0000000 0.0111369 0.0000000 -1.8645456 0.0000000 -0.5284338 0.0000000 -2.4436084 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (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 11 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: 0.57, Number of G-points: 307, Lambda: 0.17 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: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 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 0.774 ( 0.000 0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.914 ( 0.000 0.000 0.000) 0.000 1.011 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.622 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 4.023 ( 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: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 10.416 0.000 0.000) 10.416 0.249 ( 12.161 0.000 0.000) 12.161 0.431 ( 19.669 0.000 0.000) 19.669 0.795 ( 2.041 0.000 0.000) 2.041 0.882 ( -3.262 0.000 0.000) 3.262 0.929 ( 2.711 0.000 0.000) 2.711 0.981 ( -2.451 0.000 0.000) 2.451 1.012 ( -1.376 0.000 0.000) 1.376 1.069 ( -4.740 0.000 0.000) 4.740 1.477 ( 5.183 0.000 0.000) 5.183 1.504 ( 3.201 0.000 0.000) 3.201 1.512 ( 1.301 0.000 0.000) 1.301 1.627 ( -2.895 0.000 0.000) 2.895 1.666 ( -2.535 0.000 0.000) 2.535 1.877 ( -0.175 0.000 0.000) 0.175 1.995 ( 2.682 0.000 0.000) 2.682 2.025 ( -3.558 0.000 0.000) 3.558 2.088 ( 2.235 0.000 0.000) 2.235 2.195 ( -6.526 0.000 0.000) 6.526 2.313 ( -2.265 0.000 0.000) 2.265 2.439 ( 3.945 0.000 0.000) 3.945 2.527 ( 0.746 0.000 0.000) 0.746 2.626 ( 1.730 0.000 0.000) 1.730 2.745 ( -1.446 0.000 0.000) 1.446 2.756 ( -0.490 0.000 0.000) 0.490 2.978 ( 0.769 0.000 0.000) 0.769 3.013 ( 0.764 0.000 0.000) 0.764 3.049 ( 0.205 0.000 0.000) 0.205 3.094 ( -0.986 0.000 0.000) 0.986 3.102 ( -5.943 0.000 0.000) 5.943 3.404 ( -0.364 0.000 0.000) 0.364 3.534 ( -0.293 0.000 0.000) 0.293 3.630 ( 0.707 0.000 0.000) 0.707 3.668 ( -0.005 0.000 0.000) 0.005 3.831 ( 5.170 0.000 0.000) 5.170 4.178 ( -2.766 0.000 0.000) 2.766 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 8.710 0.000 0.000) 8.710 0.469 ( 10.320 0.000 0.000) 10.320 0.677 ( 1.757 0.000 0.000) 1.757 0.790 ( -5.962 0.000 0.000) 5.962 0.847 ( 3.160 0.000 0.000) 3.160 0.891 ( -1.177 0.000 0.000) 1.177 0.942 ( -1.179 0.000 0.000) 1.179 0.972 ( -2.634 0.000 0.000) 2.634 1.163 ( 12.302 0.000 0.000) 12.302 1.520 ( -1.489 0.000 0.000) 1.489 1.552 ( 1.050 0.000 0.000) 1.050 1.568 ( -2.247 0.000 0.000) 2.247 1.613 ( 8.189 0.000 0.000) 8.189 1.616 ( -1.377 0.000 0.000) 1.377 1.804 ( -7.820 0.000 0.000) 7.820 1.925 ( -6.456 0.000 0.000) 6.456 2.067 ( 4.461 0.000 0.000) 4.461 2.127 ( 0.116 0.000 0.000) 0.116 2.135 ( 1.980 0.000 0.000) 1.980 2.250 ( -4.023 0.000 0.000) 4.023 2.495 ( 1.955 0.000 0.000) 1.955 2.539 ( 0.002 0.000 0.000) 0.002 2.667 ( 2.309 0.000 0.000) 2.309 2.733 ( 1.004 0.000 0.000) 1.004 2.740 ( -1.177 0.000 0.000) 1.177 2.937 ( -7.017 0.000 0.000) 7.017 3.020 ( 0.247 0.000 0.000) 0.247 3.031 ( 0.962 0.000 0.000) 0.962 3.052 ( 0.006 0.000 0.000) 0.006 3.068 ( -1.507 0.000 0.000) 1.507 3.413 ( 1.458 0.000 0.000) 1.458 3.512 ( -2.086 0.000 0.000) 2.086 3.649 ( 1.194 0.000 0.000) 1.194 3.673 ( 0.234 0.000 0.000) 0.234 3.934 ( 5.116 0.000 0.000) 5.116 4.110 ( -3.986 0.000 0.000) 3.986 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -8.342 0.000 0.000) 8.342 0.567 ( 8.342 0.000 0.000) 8.342 0.651 ( -8.228 0.000 0.000) 8.228 0.651 ( 8.228 0.000 0.000) 8.228 0.912 ( -3.317 0.000 0.000) 3.317 0.912 ( 3.317 0.000 0.000) 3.317 0.923 ( -1.497 0.000 0.000) 1.497 0.923 ( 1.497 0.000 0.000) 1.497 1.414 ( -10.351 0.000 0.000) 10.351 1.414 ( 10.351 0.000 0.000) 10.351 1.548 ( -0.031 0.000 0.000) 0.031 1.548 ( 0.031 0.000 0.000) 0.031 1.651 ( -5.098 0.000 0.000) 5.098 1.651 ( 5.098 0.000 0.000) 5.098 1.779 ( -8.306 0.000 0.000) 8.306 1.779 ( 8.306 0.000 0.000) 8.306 2.149 ( -0.717 0.000 0.000) 0.717 2.149 ( 0.717 0.000 0.000) 0.717 2.161 ( -4.889 0.000 0.000) 4.889 2.161 ( 4.889 0.000 0.000) 4.889 2.524 ( -1.201 0.000 0.000) 1.201 2.524 ( 1.201 0.000 0.000) 1.201 2.710 ( -1.935 0.000 0.000) 1.935 2.710 ( 1.935 0.000 0.000) 1.935 2.801 ( -5.756 0.000 0.000) 5.756 2.801 ( 5.756 0.000 0.000) 5.756 3.040 ( -1.299 0.000 0.000) 1.299 3.040 ( 1.299 0.000 0.000) 1.299 3.047 ( -0.549 0.000 0.000) 0.549 3.047 ( 0.549 0.000 0.000) 0.549 3.459 ( -2.934 0.000 0.000) 2.934 3.459 ( 2.934 0.000 0.000) 2.934 3.669 ( -0.680 0.000 0.000) 0.680 3.669 ( 0.680 0.000 0.000) 0.680 4.027 ( -4.413 0.000 0.000) 4.413 4.027 ( 4.413 0.000 0.000) 4.413 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 0.000 12.527 0.000) 12.527 0.358 ( 0.000 15.839 0.000) 15.839 0.458 ( 0.000 21.417 0.000) 21.417 0.911 ( 0.000 2.088 0.000) 2.088 0.930 ( 0.000 1.242 0.000) 1.242 0.960 ( 0.000 14.759 0.000) 14.759 1.024 ( 0.000 2.442 0.000) 2.442 1.071 ( 0.000 1.633 0.000) 1.633 1.119 ( 0.000 7.389 0.000) 7.389 1.445 ( 0.000 -1.644 0.000) 1.644 1.446 ( 0.000 -4.607 0.000) 4.607 1.683 ( 0.000 2.144 0.000) 2.144 1.702 ( 0.000 -0.854 0.000) 0.854 1.706 ( 0.000 1.153 0.000) 1.153 1.831 ( 0.000 -3.792 0.000) 3.792 1.996 ( 0.000 2.600 0.000) 2.600 2.054 ( 0.000 -0.375 0.000) 0.375 2.278 ( 0.000 -3.947 0.000) 3.947 2.344 ( 0.000 2.676 0.000) 2.676 2.361 ( 0.000 -0.740 0.000) 0.740 2.454 ( 0.000 -4.788 0.000) 4.788 2.506 ( 0.000 -0.465 0.000) 0.465 2.594 ( 0.000 -1.279 0.000) 1.279 2.714 ( 0.000 2.274 0.000) 2.274 2.855 ( 0.000 -6.978 0.000) 6.978 2.883 ( 0.000 -2.601 0.000) 2.601 3.054 ( 0.000 3.286 0.000) 3.286 3.091 ( 0.000 -1.111 0.000) 1.111 3.113 ( 0.000 -5.001 0.000) 5.001 3.138 ( 0.000 4.958 0.000) 4.958 3.379 ( 0.000 -3.081 0.000) 3.081 3.596 ( 0.000 -2.017 0.000) 2.017 3.675 ( 0.000 0.046 0.000) 0.046 3.676 ( 0.000 0.747 0.000) 0.747 3.755 ( 0.000 -0.943 0.000) 0.943 3.980 ( 0.000 -3.852 0.000) 3.852 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 7.430 6.819 0.000) 10.085 0.402 ( 3.947 12.653 0.000) 13.254 0.645 ( 11.230 14.033 0.000) 17.974 0.898 ( -3.039 1.579 0.000) 3.424 0.911 ( 0.614 6.332 0.000) 6.362 0.979 ( -2.267 5.623 0.000) 6.063 1.019 ( -0.597 3.598 0.000) 3.647 1.057 ( 3.975 5.588 0.000) 6.857 1.086 ( -2.672 6.297 0.000) 6.840 1.474 ( 2.272 -3.482 0.000) 4.157 1.475 ( 2.441 -0.921 0.000) 2.609 1.645 ( -2.937 1.941 0.000) 3.521 1.656 ( -2.494 2.495 0.000) 3.528 1.691 ( -2.153 2.417 0.000) 3.237 1.831 ( -0.516 -4.183 0.000) 4.215 2.014 ( -4.089 -0.527 0.000) 4.122 2.019 ( 2.313 2.202 0.000) 3.193 2.214 ( -4.152 0.538 0.000) 4.187 2.309 ( -7.626 7.386 0.000) 10.616 2.311 ( -2.249 0.356 0.000) 2.277 2.421 ( 3.177 -1.608 0.000) 3.560 2.505 ( 0.111 -1.339 0.000) 1.344 2.609 ( 1.373 -1.576 0.000) 2.090 2.698 ( -1.623 -0.467 0.000) 1.689 2.835 ( -2.317 1.846 0.000) 2.963 2.867 ( 1.142 -6.802 0.000) 6.897 3.005 ( -1.853 1.360 0.000) 2.298 3.052 ( -5.351 -3.624 0.000) 6.463 3.116 ( 0.679 0.235 0.000) 0.719 3.146 ( 0.311 4.373 0.000) 4.384 3.373 ( -0.204 -2.829 0.000) 2.836 3.535 ( -3.392 -1.110 0.000) 3.569 3.646 ( 0.110 1.464 0.000) 1.468 3.661 ( -0.407 -0.561 0.000) 0.693 3.818 ( 4.831 -1.154 0.000) 4.967 4.073 ( 2.305 -6.958 0.000) 7.330 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 10.958 1.843 0.000) 11.112 0.490 ( 4.798 7.152 0.000) 8.613 0.725 ( -3.630 2.914 0.000) 4.655 0.817 ( -5.262 2.634 0.000) 5.885 0.942 ( 0.700 5.525 0.000) 5.569 0.955 ( 3.588 9.095 0.000) 9.777 1.002 ( -1.076 5.177 0.000) 5.288 1.038 ( -1.942 5.530 0.000) 5.861 1.233 ( 11.991 6.344 0.000) 13.566 1.507 ( 0.430 -1.431 0.000) 1.494 1.538 ( 3.793 -0.544 0.000) 3.832 1.601 ( -2.593 3.040 0.000) 3.995 1.621 ( -0.280 0.523 0.000) 0.594 1.656 ( 0.260 2.668 0.000) 2.681 1.778 ( -5.305 -3.030 0.000) 6.110 1.895 ( -7.782 -1.060 0.000) 7.854 2.081 ( 3.724 1.041 0.000) 3.867 2.172 ( 0.091 2.454 0.000) 2.456 2.240 ( -1.070 6.585 0.000) 6.671 2.253 ( -3.359 0.840 0.000) 3.462 2.469 ( 1.747 -2.511 0.000) 3.059 2.507 ( -0.142 -2.427 0.000) 2.431 2.640 ( 1.503 -2.387 0.000) 2.821 2.665 ( -1.169 -2.590 0.000) 2.842 2.812 ( -0.200 2.545 0.000) 2.553 2.894 ( 1.153 -5.686 0.000) 5.802 2.933 ( -5.706 -1.791 0.000) 5.981 2.970 ( -1.856 -2.120 0.000) 2.818 3.128 ( 0.652 2.072 0.000) 2.172 3.148 ( -0.124 4.132 0.000) 4.133 3.383 ( 1.417 -2.702 0.000) 3.051 3.482 ( -2.637 -2.757 0.000) 3.815 3.656 ( 0.624 0.577 0.000) 0.850 3.663 ( 0.274 -0.883 0.000) 0.925 3.913 ( 4.648 -1.912 0.000) 5.026 4.060 ( -2.523 -4.232 0.000) 4.927 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -4.262 2.253 0.000) 4.820 0.587 ( 4.262 2.253 0.000) 4.820 0.694 ( -6.399 3.762 0.000) 7.423 0.694 ( 6.399 3.762 0.000) 7.423 0.972 ( -1.851 4.661 0.000) 5.015 0.972 ( 1.851 4.661 0.000) 5.015 1.009 ( -1.610 7.712 0.000) 7.878 1.009 ( 1.610 7.712 0.000) 7.878 1.448 ( -7.751 2.423 0.000) 8.121 1.448 ( 7.751 2.423 0.000) 8.121 1.571 ( -0.478 2.189 0.000) 2.241 1.571 ( 0.478 2.189 0.000) 2.241 1.660 ( -4.761 0.745 0.000) 4.819 1.660 ( 4.761 0.745 0.000) 4.819 1.738 ( -7.312 -2.295 0.000) 7.664 1.738 ( 7.312 -2.295 0.000) 7.664 2.155 ( -3.384 -0.337 0.000) 3.400 2.155 ( 3.384 -0.337 0.000) 3.400 2.221 ( -0.884 5.012 0.000) 5.089 2.221 ( 0.884 5.012 0.000) 5.089 2.494 ( -1.008 -2.703 0.000) 2.885 2.494 ( 1.008 -2.703 0.000) 2.885 2.657 ( -0.215 -3.451 0.000) 3.458 2.657 ( 0.215 -3.451 0.000) 3.458 2.834 ( -2.891 1.574 0.000) 3.292 2.834 ( 2.891 1.574 0.000) 3.292 2.933 ( -1.850 -4.556 0.000) 4.917 2.933 ( 1.850 -4.556 0.000) 4.917 3.141 ( -0.585 3.348 0.000) 3.399 3.141 ( 0.585 3.348 0.000) 3.399 3.427 ( -2.788 -2.916 0.000) 4.034 3.427 ( 2.788 -2.916 0.000) 4.034 3.665 ( -0.166 -0.358 0.000) 0.395 3.665 ( 0.166 -0.358 0.000) 0.395 3.996 ( -3.802 -2.815 0.000) 4.731 3.996 ( 3.802 -2.815 0.000) 4.731 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 10.484 0.000) 10.484 0.634 ( 0.000 10.447 0.000) 10.447 0.854 ( 0.000 13.977 0.000) 13.977 0.952 ( 0.000 0.649 0.000) 0.649 0.993 ( 0.000 7.676 0.000) 7.676 1.089 ( 0.000 0.255 0.000) 0.255 1.110 ( 0.000 5.476 0.000) 5.476 1.278 ( 0.000 13.309 0.000) 13.309 1.303 ( 0.000 9.599 0.000) 9.599 1.314 ( 0.000 -7.657 0.000) 7.657 1.390 ( 0.000 -3.342 0.000) 3.342 1.693 ( 0.000 0.423 0.000) 0.423 1.718 ( 0.000 -6.721 0.000) 6.721 1.733 ( 0.000 1.250 0.000) 1.250 1.734 ( 0.000 2.299 0.000) 2.299 2.048 ( 0.000 -0.343 0.000) 0.343 2.078 ( 0.000 5.468 0.000) 5.468 2.194 ( 0.000 -3.819 0.000) 3.819 2.323 ( 0.000 -2.640 0.000) 2.640 2.360 ( 0.000 -3.768 0.000) 3.768 2.393 ( 0.000 1.142 0.000) 1.142 2.488 ( 0.000 -1.278 0.000) 1.278 2.558 ( 0.000 -1.871 0.000) 1.871 2.714 ( 0.000 -6.294 0.000) 6.294 2.740 ( 0.000 0.041 0.000) 0.041 2.846 ( 0.000 -0.757 0.000) 0.757 2.974 ( 0.000 -7.691 0.000) 7.691 3.061 ( 0.000 -1.656 0.000) 1.656 3.116 ( 0.000 2.344 0.000) 2.344 3.221 ( 0.000 2.889 0.000) 2.889 3.297 ( 0.000 -4.410 0.000) 4.410 3.547 ( 0.000 -2.744 0.000) 2.744 3.676 ( 0.000 0.012 0.000) 0.012 3.686 ( 0.000 0.169 0.000) 0.169 3.729 ( 0.000 -1.480 0.000) 1.480 3.881 ( 0.000 -5.096 0.000) 5.096 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.462 11.088 0.000) 11.098 0.638 ( 0.337 9.417 0.000) 9.424 0.863 ( -1.619 5.890 0.000) 6.108 0.939 ( -1.347 1.998 0.000) 2.409 1.032 ( -0.816 1.580 0.000) 1.778 1.086 ( 5.433 10.301 0.000) 11.646 1.118 ( 0.814 5.519 0.000) 5.579 1.212 ( -4.772 2.835 0.000) 5.550 1.294 ( 2.237 12.164 0.000) 12.368 1.402 ( 4.483 -1.004 0.000) 4.594 1.442 ( 4.084 -2.008 0.000) 4.551 1.667 ( -1.685 1.474 0.000) 2.239 1.683 ( -2.556 -3.795 0.000) 4.576 1.738 ( -0.274 2.057 0.000) 2.075 1.748 ( 0.276 0.107 0.000) 0.296 2.011 ( -3.687 0.073 0.000) 3.688 2.083 ( 0.484 3.927 0.000) 3.957 2.190 ( -0.524 -2.365 0.000) 2.422 2.317 ( -0.622 -1.357 0.000) 1.493 2.328 ( -2.154 -1.918 0.000) 2.884 2.388 ( -0.279 -0.799 0.000) 0.846 2.487 ( -0.170 -0.920 0.000) 0.936 2.565 ( 0.681 -2.441 0.000) 2.535 2.697 ( -3.702 -0.314 0.000) 3.715 2.732 ( 1.842 -5.793 0.000) 6.079 2.839 ( -0.618 -0.249 0.000) 0.667 2.946 ( -2.637 -6.030 0.000) 6.582 3.057 ( -2.408 2.086 0.000) 3.186 3.100 ( 0.350 -0.875 0.000) 0.942 3.214 ( -0.655 1.672 0.000) 1.796 3.301 ( 0.480 -3.402 0.000) 3.436 3.484 ( -4.607 -3.445 0.000) 5.753 3.648 ( -1.163 -0.677 0.000) 1.346 3.671 ( -0.432 0.684 0.000) 0.809 3.787 ( 4.015 -1.710 0.000) 4.364 3.939 ( 3.029 -5.795 0.000) 6.539 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 7.676 6.898 0.000) 10.320 0.646 ( 0.523 7.178 0.000) 7.197 0.790 ( -4.136 3.384 0.000) 5.344 0.894 ( -3.565 4.304 0.000) 5.588 1.032 ( 1.178 2.895 0.000) 3.126 1.122 ( -2.913 4.736 0.000) 5.560 1.147 ( 0.678 4.068 0.000) 4.124 1.172 ( 1.585 8.467 0.000) 8.614 1.391 ( 6.631 7.763 0.000) 10.209 1.477 ( 2.875 -0.461 0.000) 2.911 1.527 ( 4.427 -0.624 0.000) 4.470 1.626 ( -3.108 -3.685 0.000) 4.821 1.653 ( 1.078 3.345 0.000) 3.515 1.720 ( -1.200 3.461 0.000) 3.663 1.734 ( -1.595 2.048 0.000) 2.596 1.908 ( -6.804 1.735 0.000) 7.022 2.099 ( 1.229 0.623 0.000) 1.378 2.170 ( -1.526 -2.122 0.000) 2.613 2.303 ( -0.453 3.045 0.000) 3.079 2.305 ( -0.245 -0.120 0.000) 0.273 2.395 ( 1.200 -4.407 0.000) 4.567 2.476 ( -1.193 -0.339 0.000) 1.240 2.580 ( 0.675 -3.160 0.000) 3.231 2.623 ( -3.160 -1.617 0.000) 3.550 2.782 ( 3.008 -4.504 0.000) 5.416 2.826 ( -0.522 -0.645 0.000) 0.829 2.890 ( -2.421 -2.512 0.000) 3.489 2.974 ( -4.918 1.847 0.000) 5.253 3.132 ( 2.051 -1.341 0.000) 2.450 3.197 ( -1.119 0.264 0.000) 1.150 3.318 ( 1.300 -2.902 0.000) 3.180 3.407 ( -3.214 -4.177 0.000) 5.270 3.643 ( 0.485 -0.901 0.000) 1.023 3.667 ( -0.205 0.353 0.000) 0.408 3.862 ( 3.489 -2.854 0.000) 4.507 3.959 ( -0.804 -5.077 0.000) 5.140 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -0.381 4.678 0.000) 4.694 0.661 ( 0.381 4.678 0.000) 4.694 0.796 ( -5.551 5.580 0.000) 7.871 0.796 ( 5.551 5.580 0.000) 7.871 1.067 ( -2.318 3.349 0.000) 4.073 1.067 ( 2.318 3.349 0.000) 4.073 1.171 ( -1.075 6.190 0.000) 6.282 1.171 ( 1.075 6.190 0.000) 6.282 1.487 ( -2.508 1.541 0.000) 2.943 1.487 ( 2.508 1.541 0.000) 2.943 1.581 ( -1.348 -2.171 0.000) 2.555 1.581 ( 1.348 -2.171 0.000) 2.555 1.707 ( -0.579 4.319 0.000) 4.357 1.707 ( 0.579 4.319 0.000) 4.357 1.754 ( -8.045 3.895 0.000) 8.938 1.754 ( 8.045 3.895 0.000) 8.938 2.132 ( -2.084 -1.847 0.000) 2.785 2.132 ( 2.084 -1.847 0.000) 2.785 2.303 ( -0.178 1.883 0.000) 1.891 2.303 ( 0.178 1.883 0.000) 1.891 2.435 ( -2.636 -2.174 0.000) 3.417 2.435 ( 2.636 -2.174 0.000) 3.417 2.590 ( -0.583 -2.926 0.000) 2.984 2.590 ( 0.583 -2.926 0.000) 2.984 2.822 ( -0.343 -2.526 0.000) 2.549 2.822 ( 0.343 -2.526 0.000) 2.549 2.888 ( -3.058 0.077 0.000) 3.059 2.888 ( 3.058 0.077 0.000) 3.059 3.169 ( -1.691 -0.562 0.000) 1.782 3.169 ( 1.691 -0.562 0.000) 1.782 3.354 ( -2.312 -3.648 0.000) 4.319 3.354 ( 2.312 -3.648 0.000) 4.319 3.657 ( -0.774 -0.321 0.000) 0.838 3.657 ( 0.774 -0.321 0.000) 0.838 3.922 ( -2.613 -4.022 0.000) 4.796 3.922 ( 2.613 -4.022 0.000) 4.796 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 6.345 0.000) 6.345 0.795 ( 0.000 5.246 0.000) 5.246 0.951 ( 0.000 -0.886 0.000) 0.886 0.997 ( 0.000 3.758 0.000) 3.758 1.068 ( 0.000 -1.904 0.000) 1.904 1.147 ( 0.000 -7.800 0.000) 7.800 1.148 ( 0.000 -1.673 0.000) 1.673 1.215 ( 0.000 3.366 0.000) 3.366 1.402 ( 0.000 8.621 0.000) 8.621 1.477 ( 0.000 5.925 0.000) 5.925 1.493 ( 0.000 8.014 0.000) 8.014 1.575 ( 0.000 -6.054 0.000) 6.054 1.728 ( 0.000 2.670 0.000) 2.670 1.752 ( 0.000 0.712 0.000) 0.712 1.756 ( 0.000 -0.623 0.000) 0.623 2.028 ( 0.000 -1.853 0.000) 1.853 2.131 ( 0.000 -2.014 0.000) 2.014 2.218 ( 0.000 7.167 0.000) 7.167 2.268 ( 0.000 -2.205 0.000) 2.205 2.313 ( 0.000 -0.556 0.000) 0.556 2.359 ( 0.000 -4.127 0.000) 4.127 2.468 ( 0.000 0.159 0.000) 0.159 2.533 ( 0.000 -0.822 0.000) 0.822 2.610 ( 0.000 -3.390 0.000) 3.390 2.715 ( 0.000 -2.359 0.000) 2.359 2.826 ( 0.000 -5.879 0.000) 5.879 2.854 ( 0.000 1.369 0.000) 1.369 3.026 ( 0.000 -1.685 0.000) 1.685 3.143 ( 0.000 0.265 0.000) 0.265 3.210 ( 0.000 -3.619 0.000) 3.619 3.255 ( 0.000 0.436 0.000) 0.436 3.481 ( 0.000 -3.661 0.000) 3.661 3.674 ( 0.000 -0.199 0.000) 0.199 3.684 ( 0.000 -0.305 0.000) 0.305 3.698 ( 0.000 -1.418 0.000) 1.418 3.788 ( 0.000 -3.611 0.000) 3.611 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 0.885 8.083 0.000) 8.131 0.790 ( -0.455 5.308 0.000) 5.328 0.932 ( -5.484 1.377 0.000) 5.654 0.965 ( 0.995 -0.047 0.000) 0.997 1.038 ( -0.010 -0.384 0.000) 0.384 1.133 ( -1.227 -6.249 0.000) 6.369 1.223 ( 0.611 2.720 0.000) 2.788 1.225 ( 3.716 -0.531 0.000) 3.754 1.438 ( 2.621 3.099 0.000) 4.059 1.488 ( 0.117 6.316 0.000) 6.317 1.494 ( 2.371 7.496 0.000) 7.862 1.556 ( -1.664 -6.033 0.000) 6.258 1.719 ( -0.044 2.765 0.000) 2.765 1.779 ( 1.564 0.641 0.000) 1.690 1.780 ( 1.795 2.459 0.000) 3.044 2.004 ( -2.368 -1.088 0.000) 2.606 2.139 ( 0.108 -2.104 0.000) 2.107 2.181 ( -3.083 5.272 0.000) 6.107 2.255 ( 0.136 -3.294 0.000) 3.297 2.301 ( -1.182 -0.431 0.000) 1.258 2.372 ( 0.276 -1.456 0.000) 1.482 2.476 ( 0.697 0.699 0.000) 0.987 2.514 ( -1.041 -2.384 0.000) 2.602 2.642 ( 2.860 -2.815 0.000) 4.013 2.674 ( -3.631 -1.891 0.000) 4.094 2.827 ( 0.111 -4.907 0.000) 4.908 2.845 ( -1.044 0.926 0.000) 1.396 3.046 ( 1.851 -1.670 0.000) 2.493 3.116 ( -3.099 0.953 0.000) 3.243 3.192 ( -1.362 -2.760 0.000) 3.078 3.269 ( 0.823 -0.394 0.000) 0.912 3.402 ( -5.872 -4.325 0.000) 7.292 3.636 ( -1.522 -0.349 0.000) 1.562 3.676 ( -0.324 -0.026 0.000) 0.325 3.749 ( 2.961 -1.897 0.000) 3.516 3.835 ( 2.767 -4.148 0.000) 4.986 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 3.453 7.635 0.000) 8.380 0.779 ( -0.593 5.518 0.000) 5.550 0.853 ( -1.504 2.706 0.000) 3.096 0.968 ( -1.295 1.977 0.000) 2.363 1.048 ( 0.862 -1.219 0.000) 1.493 1.103 ( -1.813 -4.468 0.000) 4.822 1.233 ( 0.503 2.478 0.000) 2.529 1.260 ( 0.091 0.390 0.000) 0.401 1.468 ( 0.747 -0.813 0.000) 1.104 1.506 ( -0.367 -0.755 0.000) 0.839 1.527 ( 1.019 -0.793 0.000) 1.291 1.566 ( 3.311 4.583 0.000) 5.654 1.737 ( 2.009 2.945 0.000) 3.565 1.794 ( -0.141 2.079 0.000) 2.084 1.810 ( 1.486 5.523 0.000) 5.719 1.943 ( -3.710 1.198 0.000) 3.899 2.120 ( -1.436 -1.786 0.000) 2.291 2.124 ( -2.258 2.480 0.000) 3.354 2.278 ( -0.770 -1.907 0.000) 2.056 2.295 ( 2.253 -4.518 0.000) 5.049 2.356 ( -0.321 1.684 0.000) 1.715 2.481 ( -0.775 0.978 0.000) 1.248 2.517 ( 1.193 -2.694 0.000) 2.946 2.594 ( -3.929 -1.231 0.000) 4.117 2.711 ( 3.912 -2.468 0.000) 4.625 2.814 ( -1.907 -0.208 0.000) 1.918 2.835 ( 1.015 -2.684 0.000) 2.869 3.011 ( -6.503 1.260 0.000) 6.624 3.094 ( 2.261 -1.860 0.000) 2.928 3.165 ( -1.384 -2.356 0.000) 2.733 3.279 ( 0.253 -1.279 0.000) 1.304 3.315 ( -2.665 -4.571 0.000) 5.291 3.629 ( 0.669 -0.378 0.000) 0.768 3.670 ( -0.524 -0.053 0.000) 0.527 3.800 ( 2.231 -3.010 0.000) 3.746 3.860 ( -0.207 -4.285 0.000) 4.290 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -0.406 5.279 0.000) 5.295 0.770 ( 0.406 5.279 0.000) 5.295 0.902 ( -4.866 4.318 0.000) 6.506 0.902 ( 4.866 4.318 0.000) 6.506 1.070 ( -1.385 -3.095 0.000) 3.390 1.070 ( 1.385 -3.095 0.000) 3.390 1.247 ( -0.938 1.455 0.000) 1.731 1.247 ( 0.938 1.455 0.000) 1.731 1.481 ( -0.893 -2.536 0.000) 2.688 1.481 ( 0.893 -2.536 0.000) 2.688 1.577 ( -1.989 2.340 0.000) 3.071 1.577 ( 1.989 2.340 0.000) 3.071 1.777 ( -1.484 2.197 0.000) 2.651 1.777 ( 1.484 2.197 0.000) 2.651 1.864 ( -4.061 5.156 0.000) 6.563 1.864 ( 4.061 5.156 0.000) 6.563 2.103 ( -0.067 -0.115 0.000) 0.133 2.103 ( 0.067 -0.115 0.000) 0.133 2.282 ( -1.255 -3.142 0.000) 3.383 2.282 ( 1.255 -3.142 0.000) 3.383 2.423 ( -4.732 0.608 0.000) 4.771 2.423 ( 4.732 0.608 0.000) 4.771 2.544 ( -1.479 -1.355 0.000) 2.006 2.544 ( 1.479 -1.355 0.000) 2.006 2.775 ( -2.329 -1.701 0.000) 2.884 2.775 ( 2.329 -1.701 0.000) 2.884 2.890 ( -5.010 -0.341 0.000) 5.021 2.890 ( 5.010 -0.341 0.000) 5.021 3.135 ( -1.803 -2.102 0.000) 2.769 3.135 ( 1.803 -2.102 0.000) 2.769 3.286 ( -0.667 -2.915 0.000) 2.990 3.286 ( 0.667 -2.915 0.000) 2.990 3.652 ( -1.280 -0.211 0.000) 1.298 3.652 ( 1.280 -0.211 0.000) 1.298 3.838 ( -1.686 -3.880 0.000) 4.231 3.838 ( 1.686 -3.880 0.000) 4.231 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 0.000 -0.357 0.000) 0.357 0.851 ( 0.000 -0.025 0.000) 0.025 0.889 ( 0.000 -5.334 0.000) 5.334 0.992 ( 0.000 -8.964 0.000) 8.964 1.044 ( 0.000 -1.142 0.000) 1.142 1.045 ( 0.000 0.478 0.000) 0.478 1.067 ( 0.000 1.732 0.000) 1.732 1.214 ( 0.000 -3.148 0.000) 3.148 1.489 ( 0.000 -0.960 0.000) 0.960 1.560 ( 0.000 2.751 0.000) 2.751 1.584 ( 0.000 5.201 0.000) 5.201 1.643 ( 0.000 5.768 0.000) 5.768 1.701 ( 0.000 -4.356 0.000) 4.356 1.785 ( 0.000 2.609 0.000) 2.609 1.786 ( 0.000 3.095 0.000) 3.095 1.962 ( 0.000 -4.524 0.000) 4.524 2.119 ( 0.000 0.880 0.000) 0.880 2.250 ( 0.000 0.839 0.000) 0.839 2.266 ( 0.000 -3.982 0.000) 3.982 2.325 ( 0.000 2.820 0.000) 2.820 2.335 ( 0.000 2.412 0.000) 2.412 2.493 ( 0.000 -3.312 0.000) 3.312 2.525 ( 0.000 4.748 0.000) 4.748 2.580 ( 0.000 0.496 0.000) 0.496 2.652 ( 0.000 -3.242 0.000) 3.242 2.740 ( 0.000 -2.815 0.000) 2.815 2.894 ( 0.000 2.302 0.000) 2.302 2.994 ( 0.000 -1.389 0.000) 1.389 3.139 ( 0.000 -0.031 0.000) 0.031 3.157 ( 0.000 -1.291 0.000) 1.291 3.242 ( 0.000 -1.578 0.000) 1.578 3.391 ( 0.000 -5.022 0.000) 5.022 3.668 ( 0.000 -0.387 0.000) 0.387 3.673 ( 0.000 -0.909 0.000) 0.909 3.678 ( 0.000 -0.201 0.000) 0.201 3.731 ( 0.000 -2.019 0.000) 2.019 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 2.364 -0.060 0.000) 2.365 0.852 ( 0.027 -0.112 0.000) 0.115 0.900 ( 0.984 -5.482 0.000) 5.570 0.954 ( -2.238 0.668 0.000) 2.335 1.021 ( -1.001 -1.447 0.000) 1.760 1.057 ( 1.008 -0.302 0.000) 1.053 1.140 ( 4.413 -4.108 0.000) 6.029 1.216 ( 0.260 -3.015 0.000) 3.026 1.477 ( -1.219 -1.171 0.000) 1.690 1.512 ( -3.044 3.255 0.000) 4.456 1.588 ( -2.626 2.225 0.000) 3.441 1.607 ( 0.953 2.491 0.000) 2.667 1.768 ( 3.728 -0.651 0.000) 3.784 1.769 ( 0.280 2.831 0.000) 2.845 1.842 ( 3.282 2.706 0.000) 4.254 1.956 ( -0.466 -3.453 0.000) 3.484 2.119 ( -0.116 0.460 0.000) 0.474 2.217 ( -0.470 -0.336 0.000) 0.577 2.286 ( -3.768 4.461 0.000) 5.839 2.303 ( -2.657 0.534 0.000) 2.710 2.334 ( 3.651 -1.684 0.000) 4.020 2.464 ( -1.907 -2.599 0.000) 3.224 2.530 ( 0.159 3.703 0.000) 3.706 2.609 ( 2.620 -0.294 0.000) 2.636 2.629 ( -2.196 -1.952 0.000) 2.938 2.748 ( 0.880 -2.970 0.000) 3.098 2.877 ( -1.846 2.031 0.000) 2.744 3.014 ( 1.819 -1.441 0.000) 2.320 3.122 ( -2.109 -0.021 0.000) 2.109 3.150 ( -0.641 -0.854 0.000) 1.068 3.249 ( 0.376 -1.688 0.000) 1.730 3.308 ( -6.508 -4.653 0.000) 8.000 3.635 ( -1.252 0.247 0.000) 1.276 3.675 ( -0.143 0.049 0.000) 0.151 3.710 ( 1.775 -1.877 0.000) 2.584 3.763 ( 1.977 -2.881 0.000) 3.494 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 1.643 0.224 0.000) 1.658 0.851 ( -0.233 -0.027 0.000) 0.234 0.924 ( 1.548 -4.835 0.000) 5.076 0.944 ( 1.569 5.950 0.000) 6.153 0.998 ( -1.461 -3.364 0.000) 3.668 1.059 ( -1.373 1.027 0.000) 1.715 1.210 ( 2.393 -4.309 0.000) 4.929 1.226 ( 0.690 -2.363 0.000) 2.462 1.451 ( -1.075 -1.061 0.000) 1.510 1.463 ( -1.730 1.093 0.000) 2.046 1.569 ( 0.659 0.443 0.000) 0.794 1.616 ( -0.039 -0.147 0.000) 0.152 1.789 ( 1.467 2.747 0.000) 3.114 1.816 ( 1.130 0.937 0.000) 1.468 1.898 ( 2.261 2.067 0.000) 3.064 1.947 ( -0.547 -0.848 0.000) 1.009 2.119 ( 0.243 1.397 0.000) 1.418 2.200 ( -4.352 3.945 0.000) 5.874 2.224 ( 0.363 -1.973 0.000) 2.007 2.249 ( -2.354 -0.373 0.000) 2.384 2.380 ( 1.724 0.716 0.000) 1.867 2.467 ( 2.433 -2.278 0.000) 3.333 2.514 ( -2.246 1.847 0.000) 2.908 2.577 ( -2.760 -0.204 0.000) 2.768 2.676 ( 4.110 -0.752 0.000) 4.179 2.780 ( 2.700 -2.610 0.000) 3.755 2.824 ( -3.319 1.234 0.000) 3.541 3.010 ( -6.260 -1.685 0.000) 6.483 3.071 ( 0.966 0.081 0.000) 0.969 3.133 ( -1.142 -0.378 0.000) 1.203 3.223 ( -1.350 -4.131 0.000) 4.346 3.247 ( -0.646 -1.967 0.000) 2.070 3.629 ( 0.638 0.428 0.000) 0.768 3.670 ( -0.532 0.186 0.000) 0.564 3.739 ( 1.317 -2.797 0.000) 3.091 3.781 ( -0.215 -3.364 0.000) 3.371 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -0.824 0.495 0.000) 0.962 0.840 ( 0.824 0.495 0.000) 0.962 0.959 ( -1.745 -2.814 0.000) 3.311 0.959 ( 1.745 -2.814 0.000) 3.311 1.006 ( -3.365 2.527 0.000) 4.208 1.006 ( 3.365 2.527 0.000) 4.208 1.233 ( -0.176 -2.452 0.000) 2.458 1.233 ( 0.176 -2.452 0.000) 2.458 1.443 ( -0.339 -0.386 0.000) 0.514 1.443 ( 0.339 -0.386 0.000) 0.514 1.599 ( -1.709 -1.083 0.000) 2.023 1.599 ( 1.709 -1.083 0.000) 2.023 1.816 ( -0.975 2.141 0.000) 2.353 1.816 ( 0.975 2.141 0.000) 2.353 1.930 ( -1.168 0.992 0.000) 1.533 1.930 ( 1.168 0.992 0.000) 1.533 2.137 ( -1.918 2.801 0.000) 3.395 2.137 ( 1.918 2.801 0.000) 3.395 2.223 ( -0.245 -1.709 0.000) 1.727 2.223 ( 0.245 -1.709 0.000) 1.727 2.443 ( -4.297 1.185 0.000) 4.457 2.443 ( 4.297 1.185 0.000) 4.457 2.524 ( -2.883 -0.866 0.000) 3.010 2.524 ( 2.883 -0.866 0.000) 3.010 2.755 ( -3.679 -0.089 0.000) 3.680 2.755 ( 3.679 -0.089 0.000) 3.680 2.868 ( -6.463 -1.753 0.000) 6.696 2.868 ( 6.463 -1.753 0.000) 6.696 3.105 ( -1.689 -0.420 0.000) 1.741 3.105 ( 1.689 -0.420 0.000) 1.741 3.227 ( -1.054 -2.789 0.000) 2.982 3.227 ( 1.054 -2.789 0.000) 2.982 3.651 ( -1.285 0.278 0.000) 1.314 3.651 ( 1.285 0.278 0.000) 1.314 3.764 ( -1.212 -3.249 0.000) 3.468 3.764 ( 1.212 -3.249 0.000) 3.468 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 0.360 0.000) 0.360 0.794 ( 0.000 -2.326 0.000) 2.326 0.807 ( 0.000 -7.296 0.000) 7.296 0.808 ( 0.000 -2.856 0.000) 2.856 1.067 ( 0.000 2.571 0.000) 2.571 1.077 ( 0.000 1.692 0.000) 1.692 1.093 ( 0.000 0.281 0.000) 0.281 1.135 ( 0.000 -3.742 0.000) 3.742 1.514 ( 0.000 2.921 0.000) 2.921 1.599 ( 0.000 -4.920 0.000) 4.920 1.603 ( 0.000 1.462 0.000) 1.462 1.621 ( 0.000 -0.207 0.000) 0.207 1.749 ( 0.000 4.806 0.000) 4.806 1.833 ( 0.000 1.810 0.000) 1.810 1.844 ( 0.000 1.231 0.000) 1.231 1.854 ( 0.000 -5.369 0.000) 5.369 2.153 ( 0.000 2.063 0.000) 2.063 2.201 ( 0.000 -2.524 0.000) 2.524 2.305 ( 0.000 4.155 0.000) 4.155 2.368 ( 0.000 1.746 0.000) 1.746 2.382 ( 0.000 1.051 0.000) 1.051 2.404 ( 0.000 -4.903 0.000) 4.903 2.597 ( 0.000 1.327 0.000) 1.327 2.605 ( 0.000 -0.803 0.000) 0.803 2.620 ( 0.000 2.916 0.000) 2.916 2.684 ( 0.000 -2.932 0.000) 2.932 2.939 ( 0.000 1.783 0.000) 1.783 2.968 ( 0.000 -1.170 0.000) 1.170 3.158 ( 0.000 1.251 0.000) 1.251 3.171 ( 0.000 3.543 0.000) 3.543 3.199 ( 0.000 -2.329 0.000) 2.329 3.276 ( 0.000 -5.821 0.000) 5.821 3.661 ( 0.000 -0.254 0.000) 0.254 3.661 ( 0.000 -0.252 0.000) 0.252 3.680 ( 0.000 0.475 0.000) 0.475 3.698 ( 0.000 -1.247 0.000) 1.247 ======================= Grid point 36 (22/72) ======================= q-point: ( 0.17 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 3.424 1.274 0.000) 3.654 0.792 ( -0.017 -1.937 0.000) 1.937 0.817 ( 0.743 -3.481 0.000) 3.559 0.856 ( 3.979 -6.798 0.000) 7.877 1.055 ( -1.475 2.820 0.000) 3.183 1.085 ( 1.565 2.474 0.000) 2.928 1.098 ( 0.467 -1.341 0.000) 1.420 1.146 ( 1.176 -3.206 0.000) 3.414 1.495 ( -1.680 2.548 0.000) 3.052 1.564 ( -2.399 -3.414 0.000) 4.173 1.572 ( -2.731 2.464 0.000) 3.678 1.612 ( -1.127 -1.239 0.000) 1.675 1.796 ( 3.574 3.088 0.000) 4.723 1.833 ( 0.499 2.769 0.000) 2.813 1.868 ( 1.718 -0.349 0.000) 1.753 1.874 ( 1.829 -4.111 0.000) 4.500 2.153 ( 0.103 2.482 0.000) 2.484 2.204 ( 0.020 -1.770 0.000) 1.771 2.325 ( -3.618 1.435 0.000) 3.892 2.333 ( 2.703 2.087 0.000) 3.415 2.343 ( -3.802 0.507 0.000) 3.836 2.399 ( -0.174 -3.558 0.000) 3.562 2.587 ( -0.718 1.793 0.000) 1.931 2.612 ( -0.381 -0.302 0.000) 0.486 2.632 ( 1.433 2.269 0.000) 2.684 2.689 ( 0.761 -2.879 0.000) 2.978 2.928 ( -1.411 2.718 0.000) 3.063 2.979 ( 0.760 -2.072 0.000) 2.207 3.138 ( -2.842 2.145 0.000) 3.561 3.159 ( -0.044 1.536 0.000) 1.537 3.203 ( 0.247 -2.443 0.000) 2.456 3.211 ( -5.297 -4.466 0.000) 6.929 3.647 ( -0.483 0.940 0.000) 1.057 3.673 ( 0.582 -1.544 0.000) 1.650 3.683 ( 0.246 0.868 0.000) 0.903 3.713 ( 0.992 -1.949 0.000) 2.187 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 1.013 -1.500 0.000) 1.810 0.824 ( 1.629 1.687 0.000) 2.346 0.835 ( 1.151 -4.036 0.000) 4.197 0.902 ( -0.362 -5.173 0.000) 5.186 1.054 ( 1.940 4.139 0.000) 4.571 1.111 ( 0.685 3.288 0.000) 3.358 1.127 ( 2.628 -3.367 0.000) 4.271 1.174 ( 1.221 -2.604 0.000) 2.877 1.466 ( -0.896 2.347 0.000) 2.512 1.512 ( -2.967 3.220 0.000) 4.379 1.532 ( -0.640 -3.286 0.000) 3.348 1.579 ( -2.010 -2.889 0.000) 3.520 1.850 ( 1.102 2.891 0.000) 3.094 1.855 ( 1.985 2.576 0.000) 3.252 1.899 ( 1.263 -1.537 0.000) 1.989 1.910 ( 1.307 -2.488 0.000) 2.810 2.161 ( 0.803 2.321 0.000) 2.456 2.199 ( -0.227 -1.141 0.000) 1.164 2.250 ( -3.660 1.129 0.000) 3.830 2.260 ( -3.840 0.473 0.000) 3.869 2.394 ( 3.131 0.815 0.000) 3.236 2.422 ( 3.060 -1.896 0.000) 3.600 2.552 ( -3.166 1.799 0.000) 3.642 2.578 ( -3.043 -0.370 0.000) 3.066 2.683 ( 3.838 1.355 0.000) 4.070 2.726 ( 3.291 -2.519 0.000) 4.144 2.871 ( -4.387 3.287 0.000) 5.482 2.949 ( -5.257 -3.797 0.000) 6.485 3.094 ( -0.144 1.912 0.000) 1.917 3.147 ( -0.348 -3.147 0.000) 3.167 3.150 ( -0.997 1.826 0.000) 2.080 3.198 ( -0.914 -2.556 0.000) 2.715 3.648 ( 0.596 1.401 0.000) 1.522 3.683 ( -0.425 1.190 0.000) 1.263 3.686 ( 0.793 -2.257 0.000) 2.392 3.720 ( -0.322 -2.414 0.000) 2.435 ======================= Grid point 38 (24/72) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -1.041 -0.188 0.000) 1.058 0.825 ( 1.041 -0.188 0.000) 1.058 0.867 ( -2.170 -4.035 0.000) 4.582 0.867 ( 2.170 -4.035 0.000) 4.582 1.101 ( -1.842 4.378 0.000) 4.750 1.101 ( 1.842 4.378 0.000) 4.750 1.174 ( -1.436 -2.963 0.000) 3.292 1.174 ( 1.436 -2.963 0.000) 3.292 1.469 ( -1.239 2.704 0.000) 2.974 1.469 ( 1.239 2.704 0.000) 2.974 1.542 ( -1.521 -3.772 0.000) 4.067 1.542 ( 1.521 -3.772 0.000) 4.067 1.868 ( -0.464 2.602 0.000) 2.643 1.868 ( 0.464 2.602 0.000) 2.643 1.916 ( -0.475 -1.840 0.000) 1.901 1.916 ( 0.475 -1.840 0.000) 1.901 2.190 ( -2.270 1.837 0.000) 2.920 2.190 ( 2.270 1.837 0.000) 2.920 2.209 ( -1.473 -0.280 0.000) 1.499 2.209 ( 1.473 -0.280 0.000) 1.499 2.470 ( -4.612 1.436 0.000) 4.830 2.470 ( 4.612 1.436 0.000) 4.830 2.501 ( -4.422 -1.400 0.000) 4.638 2.501 ( 4.422 -1.400 0.000) 4.638 2.773 ( -5.088 1.780 0.000) 5.390 2.773 ( 5.088 1.780 0.000) 5.390 2.821 ( -6.324 -2.542 0.000) 6.816 2.821 ( 6.324 -2.542 0.000) 6.816 3.120 ( -1.863 1.747 0.000) 2.554 3.120 ( 1.863 1.747 0.000) 2.554 3.169 ( -1.806 -2.745 0.000) 3.286 3.169 ( 1.806 -2.745 0.000) 3.286 3.667 ( -1.103 1.273 0.000) 1.684 3.667 ( 1.103 1.273 0.000) 1.684 3.705 ( -1.042 -2.383 0.000) 2.600 3.705 ( 1.042 -2.383 0.000) 2.600 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 0.000 0.000 10.746) 10.746 0.298 ( 0.000 0.000 14.227) 14.227 0.325 ( 0.000 0.000 14.851) 14.851 0.747 ( 0.000 0.000 -2.706) 2.706 0.877 ( 0.000 0.000 -1.117) 1.117 0.930 ( 0.000 0.000 1.455) 1.455 1.016 ( 0.000 0.000 -0.870) 0.870 1.043 ( 0.000 0.000 -1.212) 1.212 1.352 ( 0.000 0.000 -4.811) 4.811 1.451 ( 0.000 0.000 -4.140) 4.140 1.468 ( 0.000 0.000 4.446) 4.446 1.638 ( 0.000 0.000 6.176) 6.176 1.645 ( 0.000 0.000 -0.767) 0.767 1.682 ( 0.000 0.000 0.216) 0.216 1.752 ( 0.000 0.000 3.092) 3.092 1.895 ( 0.000 0.000 -6.328) 6.328 1.940 ( 0.000 0.000 -0.179) 0.179 2.105 ( 0.000 0.000 3.588) 3.588 2.208 ( 0.000 0.000 -8.833) 8.833 2.316 ( 0.000 0.000 -2.053) 2.053 2.498 ( 0.000 0.000 -0.994) 0.994 2.536 ( 0.000 0.000 1.224) 1.224 2.632 ( 0.000 0.000 2.298) 2.298 2.640 ( 0.000 0.000 3.225) 3.225 2.753 ( 0.000 0.000 -0.844) 0.844 2.869 ( 0.000 0.000 -4.723) 4.723 3.012 ( 0.000 0.000 0.669) 0.669 3.045 ( 0.000 0.000 -0.131) 0.131 3.122 ( 0.000 0.000 1.894) 1.894 3.201 ( 0.000 0.000 2.127) 2.127 3.422 ( 0.000 0.000 1.269) 1.269 3.580 ( 0.000 0.000 -1.927) 1.927 3.631 ( 0.000 0.000 0.560) 0.560 3.668 ( 0.000 0.000 -0.627) 0.627 4.044 ( 0.000 0.000 2.090) 2.090 4.179 ( 0.000 0.000 -1.232) 1.232 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 7.163 0.000 6.879) 9.931 0.372 ( 6.571 0.000 9.864) 11.852 0.503 ( 12.527 0.000 5.214) 13.569 0.761 ( 1.164 0.000 -3.117) 3.327 0.906 ( -2.295 0.000 1.950) 3.012 0.922 ( 3.843 0.000 -0.116) 3.844 1.003 ( -1.383 0.000 -0.888) 1.644 1.015 ( -1.745 0.000 1.298) 2.175 1.150 ( -10.384 0.000 5.220) 11.622 1.439 ( -0.096 0.000 -5.288) 5.289 1.519 ( 5.030 0.000 4.284) 6.607 1.550 ( -0.001 0.000 2.528) 2.528 1.658 ( -1.399 0.000 -0.628) 1.534 1.680 ( -2.416 0.000 4.605) 5.200 1.874 ( 0.318 0.000 -0.729) 0.796 1.920 ( 2.214 0.000 -5.849) 6.254 1.948 ( 3.717 0.000 -5.047) 6.268 2.076 ( -2.696 0.000 3.510) 4.426 2.253 ( 0.473 0.000 -5.340) 5.361 2.291 ( -2.432 0.000 -2.215) 3.290 2.407 ( -0.842 0.000 2.489) 2.627 2.556 ( -0.314 0.000 1.323) 1.359 2.647 ( 1.476 0.000 2.047) 2.523 2.696 ( 1.761 0.000 -2.143) 2.774 2.751 ( -0.252 0.000 -0.604) 0.654 2.897 ( 2.627 0.000 -6.587) 7.092 3.018 ( 0.597 0.000 0.504) 0.781 3.047 ( 0.161 0.000 -0.173) 0.236 3.080 ( -4.958 0.000 1.033) 5.065 3.160 ( -2.683 0.000 3.625) 4.509 3.391 ( -2.074 0.000 0.042) 2.075 3.517 ( -4.164 0.000 -2.324) 4.768 3.646 ( 1.411 0.000 1.069) 1.770 3.677 ( 0.899 0.000 0.027) 0.899 3.973 ( -0.588 0.000 8.169) 8.190 4.186 ( -1.705 0.000 -0.033) 1.705 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 7.870 0.000 4.055) 8.853 0.519 ( 7.838 0.000 4.556) 9.066 0.660 ( 1.473 0.000 -1.723) 2.267 0.762 ( -2.455 0.000 -2.477) 3.487 0.870 ( 0.073 0.000 1.804) 1.805 0.927 ( -0.469 0.000 4.456) 4.481 0.963 ( -2.579 0.000 -0.870) 2.722 1.005 ( -2.783 0.000 5.306) 5.991 1.154 ( 11.217 0.000 -0.789) 11.244 1.441 ( -0.714 0.000 -6.669) 6.707 1.555 ( 0.521 0.000 0.266) 0.585 1.610 ( -2.666 0.000 3.157) 4.132 1.641 ( -1.366 0.000 1.306) 1.890 1.650 ( 7.857 0.000 3.759) 8.710 1.785 ( -7.226 0.000 -1.066) 7.304 1.930 ( -3.577 0.000 -0.517) 3.614 2.050 ( 2.187 0.000 -0.817) 2.335 2.051 ( 5.272 0.000 -2.748) 5.945 2.208 ( -3.171 0.000 1.561) 3.534 2.224 ( -4.258 0.000 -2.603) 4.991 2.455 ( 3.250 0.000 -2.096) 3.867 2.543 ( -1.086 0.000 -0.192) 1.102 2.682 ( 1.935 0.000 1.438) 2.411 2.717 ( 1.763 0.000 -1.094) 2.075 2.741 ( -0.830 0.000 -0.022) 0.830 2.916 ( -4.743 0.000 -5.693) 7.410 2.988 ( 0.393 0.000 1.788) 1.831 3.033 ( 0.773 0.000 0.150) 0.787 3.050 ( -0.007 0.000 -0.223) 0.223 3.108 ( -3.048 0.000 2.500) 3.943 3.370 ( 0.230 0.000 -2.731) 2.741 3.450 ( -2.901 0.000 -4.788) 5.598 3.677 ( 1.584 0.000 1.966) 2.524 3.697 ( 0.800 0.000 1.331) 1.553 4.004 ( 2.671 0.000 5.421) 6.043 4.130 ( -3.489 0.000 1.486) 3.793 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -6.564 0.000 1.906) 6.835 0.589 ( 6.564 0.000 1.906) 6.835 0.664 ( -6.675 0.000 1.145) 6.772 0.664 ( 6.675 0.000 1.145) 6.772 0.908 ( -2.853 0.000 -0.419) 2.883 0.908 ( 2.853 0.000 -0.419) 2.883 0.958 ( -2.426 0.000 3.777) 4.489 0.958 ( 2.426 0.000 3.777) 4.489 1.367 ( -7.879 0.000 -4.295) 8.974 1.367 ( 7.879 0.000 -4.295) 8.974 1.575 ( -1.268 0.000 1.098) 1.677 1.575 ( 1.268 0.000 1.098) 1.677 1.653 ( -4.097 0.000 1.070) 4.234 1.653 ( 4.097 0.000 1.070) 4.234 1.807 ( -7.734 0.000 2.811) 8.229 1.807 ( 7.734 0.000 2.811) 8.229 2.132 ( -4.970 0.000 -2.889) 5.748 2.132 ( 4.970 0.000 -2.889) 5.748 2.141 ( -3.900 0.000 -0.518) 3.935 2.141 ( 3.900 0.000 -0.518) 3.935 2.509 ( -2.311 0.000 -1.461) 2.734 2.509 ( 2.311 0.000 -1.461) 2.734 2.717 ( -1.549 0.000 0.697) 1.699 2.717 ( 1.549 0.000 0.697) 1.699 2.792 ( -5.769 0.000 -1.077) 5.868 2.792 ( 5.769 0.000 -1.077) 5.868 3.042 ( -3.446 0.000 0.456) 3.476 3.042 ( 3.446 0.000 0.456) 3.476 3.045 ( -0.456 0.000 -0.135) 0.476 3.045 ( 0.456 0.000 -0.135) 0.476 3.398 ( -2.320 0.000 -4.652) 5.199 3.398 ( 2.320 0.000 -4.652) 5.199 3.700 ( -0.585 0.000 2.111) 2.190 3.700 ( 0.585 0.000 2.111) 2.190 4.062 ( -3.277 0.000 2.886) 4.366 4.062 ( 3.277 0.000 2.886) 4.366 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 10.520 0.233) 10.523 0.324 ( 0.000 9.106 5.447) 10.611 0.646 ( 0.000 14.949 9.368) 17.641 0.855 ( 0.000 3.768 -5.490) 6.659 0.897 ( 0.000 3.706 -0.017) 3.706 1.003 ( 0.000 10.511 2.118) 10.722 1.076 ( 0.000 2.603 0.470) 2.645 1.088 ( 0.000 2.313 4.254) 4.842 1.121 ( 0.000 2.049 1.116) 2.334 1.405 ( 0.000 -4.217 -3.933) 5.767 1.483 ( 0.000 -0.804 3.395) 3.489 1.658 ( 0.000 1.093 -1.627) 1.960 1.677 ( 0.000 1.088 -1.711) 2.028 1.726 ( 0.000 -1.118 1.401) 1.793 1.852 ( 0.000 -2.802 1.321) 3.098 1.948 ( 0.000 3.711 -3.825) 5.330 2.085 ( 0.000 -0.687 1.903) 2.023 2.178 ( 0.000 8.736 -9.513) 12.915 2.268 ( 0.000 4.411 -5.836) 7.315 2.307 ( 0.000 0.475 -2.584) 2.627 2.445 ( 0.000 -3.894 -0.502) 3.927 2.518 ( 0.000 -1.707 0.105) 1.710 2.625 ( 0.000 -0.750 2.866) 2.962 2.666 ( 0.000 1.607 -0.958) 1.871 2.806 ( 0.000 1.183 -2.299) 2.585 2.844 ( 0.000 -1.882 -3.468) 3.946 3.034 ( 0.000 1.456 -0.648) 1.594 3.052 ( 0.000 1.606 -1.714) 2.349 3.125 ( 0.000 1.013 1.118) 1.509 3.160 ( 0.000 -3.532 2.654) 4.418 3.388 ( 0.000 -3.063 1.285) 3.322 3.554 ( 0.000 -2.400 -2.541) 3.495 3.636 ( 0.000 0.408 0.008) 0.408 3.669 ( 0.000 0.065 -0.597) 0.600 3.984 ( 0.000 -9.996 8.374) 13.040 3.998 ( 0.000 -4.160 1.673) 4.484 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 7.677 3.131 4.491) 9.429 0.429 ( 6.788 8.952 3.392) 11.736 0.691 ( 3.265 10.335 2.280) 11.075 0.845 ( -0.805 3.599 -3.934) 5.392 0.917 ( 1.532 5.374 1.066) 5.689 1.013 ( -4.057 2.358 0.471) 4.716 1.042 ( 3.796 9.991 2.969) 11.092 1.087 ( -2.093 0.548 3.903) 4.463 1.112 ( 0.606 6.431 2.191) 6.821 1.410 ( 1.196 -2.659 -4.946) 5.741 1.507 ( 1.718 -0.632 2.087) 2.776 1.624 ( -1.615 2.351 -0.531) 2.901 1.676 ( -0.857 1.014 0.260) 1.353 1.707 ( -1.858 0.487 1.884) 2.690 1.836 ( -1.560 -3.418 0.123) 3.759 1.946 ( -0.980 2.535 -5.049) 5.735 2.057 ( -1.659 0.770 1.604) 2.432 2.134 ( -1.678 7.736 -3.957) 8.850 2.281 ( -2.052 -0.220 -1.898) 2.804 2.322 ( 0.657 4.362 -5.913) 7.378 2.389 ( -1.052 -1.919 2.141) 3.062 2.525 ( -0.257 -2.197 0.963) 2.413 2.627 ( 0.614 -1.487 1.604) 2.272 2.675 ( -0.073 -0.628 -0.868) 1.074 2.804 ( -0.287 1.912 -1.832) 2.663 2.843 ( 0.605 -3.849 -3.022) 4.931 3.011 ( -1.792 -0.459 0.269) 1.869 3.041 ( -3.303 -1.925 -1.206) 4.009 3.118 ( 0.596 4.421 -0.196) 4.465 3.151 ( -0.507 -1.144 2.482) 2.780 3.366 ( -1.602 -2.400 0.152) 2.889 3.499 ( -3.988 -1.821 -2.657) 5.126 3.647 ( 1.170 0.098 0.632) 1.333 3.676 ( 0.571 -0.064 0.120) 0.587 3.925 ( 0.463 -3.997 7.000) 8.074 4.087 ( 1.703 -7.162 0.874) 7.413 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 8.100 2.350 2.272) 8.735 0.555 ( 6.355 4.935 4.475) 9.207 0.709 ( -1.851 3.292 -1.456) 4.048 0.810 ( -3.672 3.624 -0.966) 5.248 0.945 ( 0.141 5.415 0.368) 5.429 0.962 ( 0.920 5.518 0.586) 5.625 1.033 ( -1.976 4.578 2.806) 5.721 1.071 ( -0.830 6.398 3.626) 7.401 1.235 ( 10.167 7.085 0.066) 12.392 1.441 ( 1.035 -0.064 -5.734) 5.827 1.549 ( 2.542 -0.061 1.002) 2.733 1.611 ( -0.385 1.249 0.648) 1.459 1.645 ( -1.770 0.605 2.034) 2.763 1.684 ( 0.969 1.276 2.578) 3.036 1.771 ( -5.418 -2.017 -0.701) 5.824 1.885 ( -5.190 -1.529 -1.246) 5.552 2.061 ( 2.334 1.108 -1.235) 2.864 2.140 ( 1.740 4.663 -1.730) 5.269 2.227 ( -3.072 1.119 -1.885) 3.774 2.274 ( -3.276 4.502 0.457) 5.587 2.436 ( 3.106 -2.009 -1.515) 3.997 2.514 ( -0.872 -2.247 0.110) 2.413 2.642 ( 0.632 -2.984 -0.268) 3.062 2.663 ( -0.477 -2.437 0.276) 2.499 2.801 ( 0.278 2.249 -0.857) 2.422 2.873 ( 1.783 -4.106 -3.172) 5.486 2.928 ( -5.026 -2.186 0.989) 5.570 2.988 ( -2.275 -2.514 0.970) 3.527 3.133 ( 0.554 4.335 -0.347) 4.384 3.146 ( -0.079 1.986 1.022) 2.235 3.350 ( 0.280 -1.929 -2.270) 2.992 3.430 ( -3.070 -1.834 -4.045) 5.399 3.674 ( 1.285 -0.399 1.563) 2.063 3.689 ( 0.582 -0.598 1.447) 1.671 3.965 ( 2.726 -3.487 4.192) 6.095 4.074 ( -2.244 -4.844 0.975) 5.427 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -4.270 2.209 1.904) 5.171 0.609 ( 4.270 2.209 1.904) 5.171 0.709 ( -5.424 3.847 1.440) 6.804 0.709 ( 5.424 3.847 1.440) 6.804 0.961 ( -1.332 4.404 -0.714) 4.656 0.961 ( 1.332 4.404 -0.714) 4.656 1.042 ( -1.959 7.045 3.014) 7.909 1.042 ( 1.959 7.045 3.014) 7.909 1.407 ( -5.542 3.215 -3.766) 7.432 1.407 ( 5.542 3.215 -3.766) 7.432 1.591 ( -1.464 1.523 0.958) 2.320 1.591 ( 1.464 1.523 0.958) 2.320 1.658 ( -4.111 0.526 0.366) 4.161 1.658 ( 4.111 0.526 0.366) 4.161 1.765 ( -6.246 -2.594 2.555) 7.230 1.765 ( 6.246 -2.594 2.555) 7.230 2.128 ( -3.627 -0.090 -2.602) 4.464 2.128 ( 3.627 -0.090 -2.602) 4.464 2.215 ( -2.507 5.099 -0.447) 5.700 2.215 ( 2.507 5.099 -0.447) 5.700 2.486 ( -2.010 -2.141 -0.759) 3.033 2.486 ( 2.010 -2.141 -0.759) 3.033 2.655 ( -0.695 -3.816 -0.357) 3.895 2.655 ( 0.695 -3.816 -0.357) 3.895 2.829 ( -2.925 1.593 -0.414) 3.356 2.829 ( 2.925 1.593 -0.414) 3.356 2.937 ( -2.827 -4.558 0.335) 5.374 2.937 ( 2.827 -4.558 0.335) 5.374 3.142 ( -0.352 3.639 0.201) 3.662 3.142 ( 0.352 3.639 0.201) 3.662 3.377 ( -2.277 -1.892 -3.942) 4.930 3.377 ( 2.277 -1.892 -3.942) 4.930 3.691 ( -0.441 -0.722 1.971) 2.145 3.691 ( 0.441 -0.722 1.971) 2.145 4.021 ( -2.915 -3.763 2.038) 5.178 4.021 ( 2.915 -3.763 2.038) 5.178 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 9.160 1.497) 9.282 0.524 ( 0.000 12.792 -7.123) 14.641 0.859 ( 0.000 6.405 -1.613) 6.605 0.879 ( 0.000 0.413 -5.986) 6.000 1.053 ( 0.000 7.127 4.619) 8.493 1.122 ( 0.000 1.247 2.392) 2.697 1.136 ( 0.000 6.440 2.622) 6.954 1.242 ( 0.000 2.135 -3.041) 3.715 1.284 ( 0.000 9.003 -0.869) 9.045 1.324 ( 0.000 3.762 0.385) 3.782 1.459 ( 0.000 -1.012 6.006) 6.091 1.677 ( 0.000 0.696 -1.576) 1.723 1.689 ( 0.000 -1.307 -1.330) 1.865 1.733 ( 0.000 1.581 -0.082) 1.583 1.765 ( 0.000 -3.675 1.839) 4.109 2.005 ( 0.000 1.051 -3.699) 3.846 2.110 ( 0.000 3.429 2.158) 4.051 2.189 ( 0.000 -2.437 -0.504) 2.489 2.310 ( 0.000 -1.433 -0.786) 1.634 2.357 ( 0.000 3.575 -2.964) 4.644 2.372 ( 0.000 -2.944 0.799) 3.050 2.468 ( 0.000 -2.913 -1.728) 3.387 2.597 ( 0.000 -1.907 3.271) 3.787 2.674 ( 0.000 -1.213 -1.771) 2.146 2.764 ( 0.000 -3.291 0.619) 3.349 2.807 ( 0.000 -1.526 -3.029) 3.392 3.009 ( 0.000 -4.653 2.655) 5.357 3.061 ( 0.000 -0.901 -0.009) 0.901 3.117 ( 0.000 0.590 0.031) 0.591 3.192 ( 0.000 3.861 -2.558) 4.632 3.306 ( 0.000 -4.469 1.163) 4.618 3.487 ( 0.000 -3.851 -4.392) 5.842 3.645 ( 0.000 0.423 -0.678) 0.799 3.669 ( 0.000 -0.099 -0.630) 0.637 3.841 ( 0.000 -4.642 5.718) 7.365 3.894 ( 0.000 -5.167 1.143) 5.292 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 1.196 10.003 -0.465) 10.085 0.625 ( 4.214 8.741 -0.529) 9.718 0.827 ( -2.215 3.914 -3.313) 5.586 0.903 ( 1.136 2.767 -3.242) 4.412 1.047 ( -2.029 2.712 1.456) 3.686 1.103 ( 0.796 4.375 1.298) 4.632 1.152 ( 0.570 8.047 1.654) 8.235 1.217 ( -3.134 0.540 0.212) 3.187 1.298 ( 3.837 10.317 0.507) 11.019 1.378 ( 3.983 3.320 -0.945) 5.270 1.489 ( 2.527 -0.817 4.199) 4.968 1.660 ( -0.922 0.215 -0.156) 0.960 1.691 ( -1.110 -0.101 -0.136) 1.123 1.723 ( -0.243 1.350 -0.739) 1.558 1.758 ( -0.891 -1.875 0.823) 2.233 1.981 ( -2.733 0.646 -3.370) 4.386 2.094 ( -1.092 3.046 1.323) 3.496 2.185 ( -0.678 -1.218 -0.511) 1.485 2.310 ( -0.868 0.731 -0.631) 1.299 2.333 ( -0.302 -1.983 -0.056) 2.007 2.366 ( -0.742 0.488 -1.201) 1.494 2.478 ( 0.497 -2.415 -1.017) 2.667 2.591 ( -0.434 -2.231 2.231) 3.185 2.667 ( -1.546 -0.506 -1.631) 2.304 2.744 ( -0.250 -4.378 0.105) 4.386 2.816 ( 0.352 -0.944 -1.966) 2.209 2.959 ( -3.741 -4.065 1.182) 5.650 3.048 ( -3.164 2.069 -0.958) 3.900 3.115 ( 1.301 -2.035 1.385) 2.784 3.206 ( 0.681 3.096 -0.899) 3.295 3.299 ( -0.515 -3.627 0.179) 3.667 3.440 ( -3.583 -3.753 -3.370) 6.187 3.648 ( 0.399 -0.053 0.307) 0.506 3.676 ( 0.236 0.044 -0.011) 0.240 3.834 ( 1.215 -4.353 3.760) 5.879 3.946 ( 2.368 -6.027 0.419) 6.489 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 6.920 5.834 0.749) 9.082 0.687 ( 2.438 6.542 2.732) 7.498 0.782 ( -2.078 3.702 -0.733) 4.308 0.893 ( -2.744 4.050 -0.340) 4.904 1.018 ( 0.370 2.939 -0.666) 3.036 1.117 ( -3.504 4.950 -0.767) 6.113 1.140 ( 2.148 4.299 -0.508) 4.832 1.189 ( -0.131 3.941 1.036) 4.077 1.400 ( 5.398 7.223 0.551) 9.034 1.452 ( 2.964 1.927 -1.933) 4.029 1.554 ( 4.068 0.702 2.769) 4.971 1.638 ( -1.955 -3.196 1.334) 3.977 1.664 ( 0.054 4.236 0.598) 4.278 1.717 ( -0.575 2.183 -0.221) 2.268 1.730 ( -1.728 0.668 -0.155) 1.859 1.893 ( -6.092 1.483 -1.740) 6.507 2.088 ( 0.721 1.330 -0.660) 1.651 2.160 ( -1.788 -1.345 -1.002) 2.452 2.281 ( -0.722 1.943 -0.650) 2.173 2.334 ( -1.984 1.314 0.234) 2.391 2.376 ( 3.025 -3.271 -0.333) 4.467 2.477 ( -0.814 -1.204 -0.184) 1.465 2.586 ( -0.122 -2.551 0.344) 2.577 2.615 ( -2.551 -1.904 -0.605) 3.240 2.777 ( 2.852 -3.504 -0.460) 4.541 2.822 ( 0.536 -1.116 -0.663) 1.404 2.887 ( -3.251 -2.044 0.118) 3.842 2.965 ( -4.726 0.314 -0.971) 4.835 3.149 ( 1.820 -0.854 1.619) 2.582 3.205 ( -0.754 1.313 0.799) 1.712 3.300 ( 0.806 -2.280 -1.587) 2.893 3.376 ( -2.847 -3.348 -2.709) 5.163 3.660 ( 0.797 -0.806 1.374) 1.782 3.680 ( 0.078 -0.352 1.022) 1.084 3.876 ( 2.518 -4.601 1.354) 5.417 3.958 ( -0.926 -5.694 -0.245) 5.774 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -3.868 4.191 1.564) 5.914 0.678 ( 3.868 4.191 1.564) 5.914 0.809 ( -4.852 5.358 1.369) 7.357 0.809 ( 4.852 5.358 1.369) 7.357 1.053 ( -2.762 3.592 -1.157) 4.677 1.053 ( 2.762 3.592 -1.157) 4.677 1.176 ( -1.332 4.199 0.210) 4.410 1.176 ( 1.332 4.199 0.210) 4.410 1.472 ( -1.401 2.821 -1.289) 3.403 1.472 ( 1.401 2.821 -1.289) 3.403 1.602 ( -1.220 -1.130 1.873) 2.505 1.602 ( 1.220 -1.130 1.873) 2.505 1.701 ( -1.152 3.854 -0.723) 4.087 1.701 ( 1.152 3.854 -0.723) 4.087 1.758 ( -6.679 2.501 0.585) 7.156 1.758 ( 6.679 2.501 0.585) 7.156 2.119 ( -2.167 -0.878 -1.285) 2.668 2.119 ( 2.167 -0.878 -1.285) 2.668 2.294 ( -1.744 1.618 -0.803) 2.511 2.294 ( 1.744 1.618 -0.803) 2.511 2.438 ( -2.959 -1.784 0.332) 3.471 2.438 ( 2.959 -1.784 0.332) 3.471 2.588 ( -0.542 -2.583 -0.312) 2.658 2.588 ( 0.542 -2.583 -0.312) 2.658 2.823 ( -1.641 -2.221 0.234) 2.771 2.823 ( 1.641 -2.221 0.234) 2.771 2.878 ( -3.564 -0.786 -0.941) 3.769 2.878 ( 3.564 -0.786 -0.941) 3.769 3.182 ( -1.485 0.131 1.244) 1.942 3.182 ( 1.485 0.131 1.244) 1.942 3.328 ( -2.009 -2.520 -2.312) 3.966 3.328 ( 2.009 -2.520 -2.312) 3.966 3.675 ( -0.607 -0.797 1.505) 1.808 3.675 ( 0.607 -0.797 1.505) 1.808 3.924 ( -2.262 -5.088 0.103) 5.569 3.924 ( 2.262 -5.088 0.103) 5.569 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 5.671 -0.598) 5.703 0.738 ( 0.000 7.384 -4.787) 8.800 0.897 ( 0.000 1.468 -3.343) 3.651 0.974 ( 0.000 4.710 -2.354) 5.265 1.094 ( 0.000 -5.113 0.095) 5.114 1.102 ( 0.000 -1.046 -2.649) 2.848 1.153 ( 0.000 -3.133 1.941) 3.686 1.271 ( 0.000 2.602 3.216) 4.137 1.426 ( 0.000 2.670 1.234) 2.941 1.485 ( 0.000 5.860 0.679) 5.900 1.507 ( 0.000 6.161 2.481) 6.642 1.621 ( 0.000 -0.821 4.491) 4.565 1.689 ( 0.000 0.098 -2.567) 2.569 1.742 ( 0.000 0.104 -0.729) 0.737 1.769 ( 0.000 1.518 -0.157) 1.526 1.993 ( 0.000 -2.024 -3.770) 4.279 2.139 ( 0.000 -2.002 0.955) 2.218 2.198 ( 0.000 3.655 -1.296) 3.878 2.281 ( 0.000 -1.251 1.446) 1.912 2.321 ( 0.000 -1.284 0.855) 1.543 2.373 ( 0.000 -2.409 0.604) 2.483 2.449 ( 0.000 2.382 -1.807) 2.990 2.552 ( 0.000 -2.186 1.909) 2.902 2.630 ( 0.000 -1.978 1.908) 2.748 2.703 ( 0.000 -2.835 -1.222) 3.087 2.772 ( 0.000 -2.137 -2.965) 3.655 2.925 ( 0.000 -2.106 4.924) 5.355 3.035 ( 0.000 -1.335 0.983) 1.658 3.133 ( 0.000 0.411 -1.120) 1.193 3.216 ( 0.000 -3.923 0.816) 4.007 3.242 ( 0.000 0.793 -1.672) 1.850 3.402 ( 0.000 -4.218 -6.582) 7.817 3.653 ( 0.000 0.404 -0.809) 0.904 3.663 ( 0.000 -0.443 -0.881) 0.986 3.767 ( 0.000 -2.833 3.610) 4.589 3.803 ( 0.000 -3.391 1.223) 3.605 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.210 8.126 -1.556) 8.276 0.772 ( 2.199 5.133 -1.699) 5.837 0.888 ( -1.623 2.477 -2.794) 4.071 0.959 ( -0.516 2.061 -1.412) 2.552 1.052 ( -0.856 -2.056 1.115) 2.490 1.136 ( -0.309 -4.913 -0.037) 4.922 1.159 ( 1.508 0.961 -2.266) 2.887 1.277 ( -0.567 2.044 0.643) 2.217 1.441 ( 1.860 2.118 0.353) 2.841 1.495 ( -0.427 3.986 0.809) 4.090 1.513 ( 2.276 3.270 2.912) 4.935 1.602 ( -0.924 -0.294 4.671) 4.771 1.733 ( 2.581 2.230 -1.019) 3.560 1.741 ( 0.350 0.334 -1.043) 1.149 1.781 ( 0.942 2.859 -0.761) 3.105 1.973 ( -2.031 -1.495 -3.368) 4.208 2.143 ( -0.397 -1.182 0.525) 1.352 2.170 ( -2.101 2.157 -0.667) 3.084 2.274 ( 0.027 -1.459 1.730) 2.264 2.308 ( -1.290 -0.758 0.654) 1.633 2.378 ( -0.040 -1.066 0.216) 1.089 2.452 ( 0.373 0.735 -1.953) 2.120 2.538 ( -0.811 -2.176 2.079) 3.117 2.647 ( -0.079 -1.107 0.068) 1.112 2.671 ( -0.957 -2.646 0.181) 2.820 2.784 ( 0.777 -2.195 -2.502) 3.418 2.893 ( -2.545 -1.532 3.134) 4.319 3.066 ( 2.121 -1.345 1.967) 3.190 3.091 ( -3.766 0.649 -2.206) 4.413 3.206 ( -0.802 -2.855 1.276) 3.228 3.260 ( 1.087 -0.088 -1.153) 1.587 3.352 ( -3.726 -4.502 -4.332) 7.275 3.648 ( -0.334 0.160 0.547) 0.660 3.675 ( 0.131 -0.246 -0.304) 0.412 3.753 ( 0.784 -3.352 1.130) 3.623 3.843 ( 1.811 -3.938 0.288) 4.344 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 3.358 7.104 -0.985) 7.919 0.802 ( 0.228 3.913 0.446) 3.945 0.854 ( -0.034 3.435 0.456) 3.466 0.962 ( -0.353 2.125 -0.701) 2.266 1.050 ( 0.328 -0.363 0.479) 0.684 1.112 ( -1.755 -3.707 0.892) 4.197 1.189 ( 1.283 0.718 -3.010) 3.350 1.247 ( -1.824 1.441 -2.572) 3.467 1.481 ( 0.738 -0.264 1.182) 1.419 1.494 ( 0.790 0.850 -0.360) 1.215 1.552 ( 1.567 -1.373 2.656) 3.376 1.611 ( 1.569 2.727 3.694) 4.852 1.748 ( 0.722 1.959 0.353) 2.118 1.768 ( 0.509 2.358 -2.229) 3.284 1.801 ( 1.262 5.976 -0.834) 6.164 1.919 ( -3.294 0.642 -2.434) 4.145 2.114 ( -1.485 0.584 0.067) 1.597 2.133 ( -1.901 0.003 0.399) 1.943 2.279 ( -0.657 -1.147 0.176) 1.334 2.301 ( 0.697 -2.840 0.287) 2.938 2.366 ( 0.413 0.899 0.954) 1.374 2.462 ( 0.028 -0.159 -1.629) 1.637 2.533 ( 0.261 -2.108 1.414) 2.552 2.590 ( -3.218 -0.792 -0.289) 3.327 2.718 ( 3.467 -2.129 0.591) 4.111 2.795 ( 0.182 -1.333 -1.616) 2.103 2.847 ( -1.580 -1.432 1.101) 2.399 2.981 ( -6.233 0.819 -2.638) 6.818 3.119 ( 2.338 -1.824 2.384) 3.805 3.186 ( -1.215 -2.155 1.756) 3.034 3.273 ( 0.337 -0.865 -0.642) 1.129 3.297 ( -1.690 -3.994 -1.799) 4.695 3.646 ( 0.351 -0.421 1.451) 1.551 3.671 ( -0.325 -0.460 0.320) 0.648 3.786 ( 2.002 -3.859 -1.041) 4.470 3.852 ( -0.751 -4.351 -0.982) 4.523 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -2.573 4.271 0.125) 4.987 0.771 ( 2.573 4.271 0.125) 4.987 0.912 ( -4.277 4.234 1.024) 6.105 0.912 ( 4.277 4.234 1.024) 6.105 1.073 ( -1.962 -1.933 0.307) 2.772 1.073 ( 1.962 -1.933 0.307) 2.772 1.215 ( -1.476 0.475 -2.881) 3.272 1.215 ( 1.476 0.475 -2.881) 3.272 1.490 ( -0.654 -1.401 0.872) 1.775 1.490 ( 0.654 -1.401 0.872) 1.775 1.604 ( -2.539 1.196 2.133) 3.525 1.604 ( 2.539 1.196 2.133) 3.525 1.764 ( -0.677 2.312 -1.267) 2.722 1.764 ( 0.677 2.312 -1.267) 2.722 1.849 ( -3.564 4.705 -1.329) 6.050 1.849 ( 3.564 4.705 -1.329) 6.050 2.105 ( -0.612 0.071 0.357) 0.713 2.105 ( 0.612 0.071 0.357) 0.713 2.282 ( -1.134 -2.023 -0.085) 2.321 2.282 ( 1.134 -2.023 -0.085) 2.321 2.424 ( -3.685 0.424 0.033) 3.710 2.424 ( 3.685 0.424 0.033) 3.710 2.548 ( -1.234 -1.437 0.434) 1.943 2.548 ( 1.234 -1.437 0.434) 1.943 2.776 ( -2.040 -1.827 0.101) 2.740 2.776 ( 2.040 -1.827 0.101) 2.740 2.871 ( -4.239 -0.300 -1.551) 4.524 2.871 ( 4.239 -0.300 -1.551) 4.524 3.158 ( -1.684 -1.924 2.077) 3.294 3.158 ( 1.684 -1.924 2.077) 3.294 3.279 ( -0.406 -2.271 -0.743) 2.423 3.279 ( 0.406 -2.271 -0.743) 2.423 3.660 ( -0.827 -0.603 0.859) 1.336 3.660 ( 0.827 -0.603 0.859) 1.336 3.824 ( -1.839 -4.287 -1.379) 4.865 3.824 ( 1.839 -4.287 -1.379) 4.865 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.000 0.751 0.175) 0.771 0.817 ( 0.000 -0.169 -2.345) 2.351 0.901 ( 0.000 -3.649 1.418) 3.915 1.007 ( 0.000 0.245 -1.199) 1.224 1.008 ( 0.000 -4.692 0.132) 4.693 1.052 ( 0.000 0.156 -1.298) 1.307 1.113 ( 0.000 -0.876 4.131) 4.223 1.260 ( 0.000 -2.525 3.917) 4.660 1.424 ( 0.000 0.089 -3.564) 3.565 1.566 ( 0.000 2.385 0.452) 2.427 1.601 ( 0.000 3.482 1.667) 3.860 1.667 ( 0.000 -2.172 -2.486) 3.301 1.707 ( 0.000 3.205 3.436) 4.699 1.780 ( 0.000 4.993 -0.158) 4.996 1.792 ( 0.000 0.779 -0.485) 0.917 1.928 ( 0.000 -3.850 -3.156) 4.978 2.117 ( 0.000 0.046 0.245) 0.250 2.218 ( 0.000 -1.324 -2.937) 3.222 2.250 ( 0.000 -1.042 0.442) 1.132 2.339 ( 0.000 2.176 0.366) 2.206 2.342 ( 0.000 -0.162 0.199) 0.257 2.468 ( 0.000 -2.804 -2.500) 3.757 2.549 ( 0.000 2.508 1.600) 2.975 2.609 ( 0.000 -1.083 1.580) 1.915 2.653 ( 0.000 -0.532 1.047) 1.174 2.741 ( 0.000 -0.213 0.763) 0.792 2.919 ( 0.000 1.053 2.387) 2.609 3.008 ( 0.000 -1.205 1.517) 1.937 3.138 ( 0.000 0.409 -0.868) 0.960 3.150 ( 0.000 -2.352 0.137) 2.356 3.231 ( 0.000 -1.638 -1.270) 2.073 3.313 ( 0.000 -4.420 -6.988) 8.269 3.655 ( 0.000 -0.238 -0.894) 0.925 3.663 ( 0.000 0.501 -0.663) 0.831 3.716 ( 0.000 -2.050 2.721) 3.407 3.749 ( 0.000 -2.082 1.304) 2.457 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 1.701 1.022 -0.421) 2.028 0.828 ( 0.916 -0.175 -1.880) 2.099 0.915 ( 1.350 -4.315 1.485) 4.759 0.957 ( -2.608 1.844 -0.211) 3.201 1.017 ( -0.292 -1.005 -0.365) 1.109 1.068 ( 1.451 -1.277 0.521) 2.002 1.133 ( 1.130 -2.468 0.531) 2.766 1.262 ( -0.120 -2.301 2.704) 3.553 1.425 ( 0.402 -0.509 -2.202) 2.295 1.545 ( -2.097 2.075 1.853) 3.483 1.573 ( -1.613 1.403 -0.066) 2.139 1.651 ( -1.655 1.241 2.798) 3.480 1.737 ( 1.909 0.071 -2.783) 3.375 1.779 ( 2.508 2.642 0.063) 3.643 1.854 ( 3.199 3.408 0.837) 4.749 1.922 ( -0.457 -2.970 -3.087) 4.308 2.122 ( 0.250 -0.200 0.526) 0.616 2.182 ( -1.606 -0.127 -1.914) 2.501 2.287 ( 0.284 0.668 -0.443) 0.851 2.315 ( -2.169 1.888 1.324) 3.166 2.339 ( 1.163 -1.966 -0.368) 2.314 2.445 ( -1.517 -2.144 -1.873) 3.226 2.538 ( -0.835 1.518 0.934) 1.968 2.624 ( -0.287 -1.996 -0.516) 2.081 2.644 ( 0.560 1.268 2.932) 3.244 2.747 ( 0.682 -0.767 0.352) 1.085 2.893 ( -2.434 1.144 1.564) 3.111 3.034 ( 2.036 -1.511 1.958) 3.204 3.105 ( -3.425 0.689 -1.887) 3.970 3.152 ( 0.169 -1.983 0.455) 2.042 3.241 ( 0.471 -1.758 -0.825) 1.999 3.261 ( -3.669 -4.155 -4.306) 7.019 3.655 ( -0.591 0.510 0.995) 1.264 3.667 ( 0.116 -0.296 -0.743) 0.809 3.697 ( 0.124 -2.045 0.124) 2.052 3.774 ( 1.051 -2.863 0.460) 3.084 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 1.553 0.936 -1.179) 2.162 0.836 ( -0.262 -0.265 -1.428) 1.476 0.933 ( 1.052 -0.669 0.597) 1.382 0.957 ( 2.098 1.357 1.142) 2.747 1.007 ( -0.562 -2.504 0.993) 2.752 1.077 ( -1.316 1.190 1.884) 2.587 1.159 ( 2.056 -3.301 -2.964) 4.890 1.245 ( -1.606 -1.260 -0.516) 2.106 1.443 ( 1.004 -1.371 0.309) 1.727 1.494 ( -2.549 0.747 2.288) 3.506 1.565 ( 0.934 -0.505 0.054) 1.063 1.623 ( -1.229 -1.008 0.266) 1.612 1.774 ( 2.075 1.201 -1.685) 2.930 1.829 ( 1.178 3.319 0.997) 3.660 1.897 ( 1.339 2.273 -0.179) 2.644 1.917 ( -0.088 -0.569 -2.797) 2.856 2.120 ( -0.216 0.865 0.372) 0.966 2.156 ( -1.541 1.157 -1.883) 2.694 2.260 ( -1.716 -0.495 0.880) 1.991 2.271 ( -1.964 -0.220 2.233) 2.981 2.380 ( 2.496 0.488 -0.122) 2.547 2.451 ( 2.390 -1.436 -1.555) 3.193 2.517 ( -1.647 0.793 0.474) 1.888 2.580 ( -3.058 -0.201 0.390) 3.089 2.689 ( 3.096 -0.500 1.042) 3.305 2.771 ( 1.833 -0.924 -0.689) 2.165 2.835 ( -3.029 0.400 1.090) 3.244 2.986 ( -7.066 -0.697 -2.418) 7.501 3.087 ( 2.112 -0.811 1.753) 2.862 3.149 ( -0.687 -0.985 1.227) 1.717 3.215 ( -0.185 -3.552 -0.640) 3.614 3.248 ( -0.396 -1.852 -0.090) 1.896 3.644 ( -0.106 0.164 1.395) 1.408 3.664 ( -0.368 -0.104 -0.455) 0.594 3.718 ( 1.412 -2.683 -1.718) 3.485 3.775 ( -0.922 -3.240 -0.892) 3.485 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.836 0.395 -1.359) 1.644 0.825 ( 0.836 0.395 -1.359) 1.644 0.967 ( -1.567 -1.713 0.682) 2.420 0.967 ( 1.567 -1.713 0.682) 2.420 1.028 ( -2.873 1.413 2.152) 3.858 1.028 ( 2.873 1.413 2.152) 3.858 1.205 ( -2.322 -1.421 -2.625) 3.781 1.205 ( 2.322 -1.421 -2.625) 3.781 1.460 ( -1.010 -0.708 1.646) 2.056 1.460 ( 1.010 -0.708 1.646) 2.056 1.596 ( -1.695 -2.054 -0.727) 2.760 1.596 ( 1.695 -2.054 -0.727) 2.760 1.816 ( -1.941 2.708 0.080) 3.333 1.816 ( 1.941 2.708 0.080) 3.333 1.914 ( -0.379 1.258 -1.600) 2.070 1.914 ( 0.379 1.258 -1.600) 2.070 2.127 ( -1.045 1.746 -0.501) 2.096 2.127 ( 1.045 1.746 -0.501) 2.096 2.245 ( -0.406 -1.143 1.672) 2.066 2.245 ( 0.406 -1.143 1.672) 2.066 2.449 ( -3.858 1.642 0.240) 4.200 2.449 ( 3.858 1.642 0.240) 4.200 2.520 ( -2.960 -1.301 -0.150) 3.237 2.520 ( 2.960 -1.301 -0.150) 3.237 2.755 ( -3.295 -0.116 -0.064) 3.297 2.755 ( 3.295 -0.116 -0.064) 3.297 2.856 ( -5.302 -1.283 -0.981) 5.542 2.856 ( 5.302 -1.283 -0.981) 5.542 3.125 ( -1.686 -0.799 1.719) 2.536 3.125 ( 1.686 -0.799 1.719) 2.536 3.231 ( -1.212 -2.443 0.278) 2.741 3.231 ( 1.212 -2.443 0.278) 2.741 3.652 ( -0.737 -0.051 0.190) 0.763 3.652 ( 0.737 -0.051 0.190) 0.763 3.748 ( -1.572 -3.120 -1.595) 3.840 3.748 ( 1.572 -3.120 -1.595) 3.840 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 -0.314 1.275) 1.313 0.765 ( 0.000 -2.847 -1.037) 3.030 0.817 ( 0.000 -1.858 2.125) 2.822 0.870 ( 0.000 -6.298 2.622) 6.822 1.050 ( 0.000 2.056 -0.565) 2.132 1.068 ( 0.000 0.352 -1.456) 1.498 1.130 ( 0.000 2.402 4.186) 4.826 1.196 ( 0.000 -3.467 5.198) 6.248 1.471 ( 0.000 3.904 -3.895) 5.515 1.559 ( 0.000 -3.640 -2.769) 4.574 1.644 ( 0.000 0.840 2.676) 2.804 1.651 ( 0.000 0.978 2.312) 2.510 1.744 ( 0.000 1.890 -0.407) 1.933 1.793 ( 0.000 -1.651 -3.111) 3.523 1.865 ( 0.000 1.457 2.027) 2.497 1.868 ( 0.000 -0.740 0.721) 1.034 2.144 ( 0.000 2.134 -0.904) 2.317 2.183 ( 0.000 -1.680 -1.506) 2.256 2.261 ( 0.000 2.480 -3.671) 4.431 2.331 ( 0.000 -2.349 -3.719) 4.399 2.379 ( 0.000 1.186 -0.267) 1.216 2.398 ( 0.000 -2.088 -0.570) 2.164 2.571 ( 0.000 -0.252 -1.550) 1.570 2.573 ( 0.000 -1.090 -1.194) 1.616 2.698 ( 0.000 3.259 5.425) 6.328 2.745 ( 0.000 -0.653 5.189) 5.230 2.956 ( 0.000 1.985 1.176) 2.307 2.986 ( 0.000 -1.051 1.714) 2.011 3.132 ( 0.000 1.072 -1.986) 2.257 3.161 ( 0.000 1.860 -1.231) 2.231 3.183 ( 0.000 -2.812 -1.876) 3.380 3.221 ( 0.000 -4.033 -4.709) 6.200 3.656 ( 0.000 0.424 -0.363) 0.558 3.670 ( 0.000 -0.377 -0.501) 0.626 3.688 ( 0.000 0.036 1.896) 1.896 3.711 ( 0.000 -1.579 1.094) 1.921 ======================= Grid point 113 (46/72) ======================= q-point: ( 0.17 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 2.660 0.521 0.485) 2.754 0.788 ( 1.600 -1.647 -0.719) 2.406 0.819 ( 0.448 -2.629 1.650) 3.136 0.886 ( 1.642 -6.633 1.600) 7.018 1.042 ( -0.753 2.195 -0.482) 2.371 1.065 ( 0.242 -0.080 -1.434) 1.456 1.138 ( 0.618 2.679 3.858) 4.738 1.205 ( 0.656 -3.215 4.569) 5.625 1.459 ( -0.880 3.396 -3.149) 4.714 1.540 ( -1.588 -3.622 -2.045) 4.452 1.597 ( -2.928 2.537 2.428) 4.572 1.643 ( -2.344 -1.580 2.105) 3.525 1.767 ( 1.968 2.505 -2.345) 3.955 1.815 ( 2.781 -0.827 -2.305) 3.705 1.876 ( 0.739 0.319 1.361) 1.581 1.897 ( 2.132 -0.129 1.799) 2.792 2.143 ( 0.062 2.157 -0.795) 2.300 2.182 ( -0.104 -0.686 -1.790) 1.919 2.285 ( 1.286 0.213 -2.998) 3.269 2.308 ( -2.286 -1.176 -2.735) 3.754 2.356 ( -1.152 1.481 0.637) 1.982 2.392 ( -0.177 -2.378 -0.670) 2.477 2.559 ( -0.375 0.862 -1.193) 1.519 2.586 ( 0.378 -1.661 -1.696) 2.403 2.695 ( -0.274 2.976 4.685) 5.557 2.740 ( -0.399 -0.910 4.285) 4.398 2.938 ( -1.925 3.076 0.625) 3.683 2.998 ( 0.471 -2.259 1.504) 2.755 3.119 ( -2.435 0.706 -1.526) 2.959 3.136 ( -0.825 0.166 -2.158) 2.316 3.185 ( -2.089 -2.212 -2.171) 3.738 3.199 ( 0.656 -2.191 -0.715) 2.397 3.658 ( -0.234 -0.008 0.148) 0.277 3.666 ( -0.135 -0.892 -0.214) 0.927 3.681 ( -0.189 1.421 0.247) 1.455 3.720 ( 0.357 -2.298 0.452) 2.369 ======================= Grid point 114 (47/72) ======================= q-point: ( 0.33 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.781 -0.922 0.139) 1.216 0.817 ( 1.085 2.078 -0.334) 2.368 0.842 ( 1.755 -3.982 0.951) 4.454 0.909 ( -0.370 -5.742 0.428) 5.769 1.047 ( 1.939 3.124 -0.293) 3.688 1.095 ( 3.015 -1.910 -1.838) 4.014 1.141 ( -0.669 3.548 2.391) 4.330 1.207 ( -0.849 -2.461 1.914) 3.232 1.453 ( 0.471 2.156 -0.974) 2.412 1.514 ( -0.787 -2.772 -0.808) 2.993 1.533 ( -2.997 2.083 1.279) 3.867 1.588 ( -2.843 -2.365 0.573) 3.742 1.815 ( 2.821 2.661 -1.832) 4.289 1.872 ( 2.408 -2.294 -2.300) 4.044 1.890 ( 0.244 2.049 1.940) 2.832 1.921 ( 0.156 -0.583 0.694) 0.919 2.151 ( 0.815 2.086 -0.627) 2.326 2.179 ( -0.076 0.396 -1.513) 1.566 2.251 ( -2.827 -0.450 -0.870) 2.992 2.259 ( -2.831 -0.912 0.222) 2.983 2.392 ( 3.804 0.831 -0.073) 3.894 2.417 ( 3.081 -1.501 -0.495) 3.463 2.546 ( -1.678 1.511 -0.597) 2.335 2.571 ( -2.459 -0.833 -0.318) 2.616 2.703 ( 1.873 1.740 1.917) 3.196 2.745 ( 1.599 -1.816 1.814) 3.024 2.872 ( -4.704 3.056 -0.134) 5.611 2.943 ( -6.244 -3.240 -1.087) 7.118 3.096 ( 1.277 1.580 0.642) 2.130 3.140 ( 1.199 -1.842 0.312) 2.220 3.163 ( -0.769 0.430 0.343) 0.945 3.202 ( -0.522 -2.403 0.144) 2.463 3.651 ( 0.039 0.618 0.325) 0.699 3.673 ( 0.409 -0.887 -0.914) 1.338 3.676 ( -0.197 0.583 -0.744) 0.966 3.715 ( -0.841 -2.442 -0.622) 2.657 ======================= Grid point 115 (48/72) ======================= q-point: (-0.50 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -0.526 0.645 -0.348) 0.903 0.821 ( 0.526 0.645 -0.348) 0.903 0.878 ( -2.023 -4.540 1.001) 5.070 0.878 ( 2.023 -4.540 1.001) 5.070 1.103 ( -2.955 3.727 0.323) 4.767 1.103 ( 2.955 3.727 0.323) 4.767 1.165 ( -3.297 -2.318 -0.965) 4.144 1.165 ( 3.297 -2.318 -0.965) 4.144 1.476 ( -1.913 2.212 0.755) 3.021 1.476 ( 1.913 2.212 0.755) 3.021 1.537 ( -2.139 -3.240 -0.526) 3.918 1.537 ( 2.139 -3.240 -0.526) 3.918 1.868 ( -2.271 2.269 0.060) 3.211 1.868 ( 2.271 2.269 0.060) 3.211 1.908 ( -1.326 -1.407 -0.783) 2.086 1.908 ( 1.326 -1.407 -0.783) 2.086 2.173 ( -1.040 2.584 -1.126) 3.005 2.173 ( 1.040 2.584 -1.126) 3.005 2.221 ( -0.511 -1.693 0.649) 1.883 2.221 ( 0.511 -1.693 0.649) 1.883 2.479 ( -4.670 1.121 0.662) 4.848 2.479 ( 4.670 1.121 0.662) 4.848 2.498 ( -4.487 -0.834 -0.144) 4.566 2.498 ( 4.487 -0.834 -0.144) 4.566 2.773 ( -4.650 1.727 -0.084) 4.961 2.773 ( 4.650 1.727 -0.084) 4.961 2.817 ( -5.426 -2.288 -0.327) 5.898 2.817 ( 5.426 -2.288 -0.327) 5.898 3.133 ( -1.859 1.495 1.142) 2.645 3.133 ( 1.859 1.495 1.142) 2.645 3.178 ( -1.798 -2.548 0.788) 3.217 3.178 ( 1.798 -2.548 0.788) 3.217 3.661 ( -0.817 0.969 -0.469) 1.352 3.661 ( 0.817 0.969 -0.469) 1.352 3.693 ( -1.208 -2.099 -1.112) 2.665 3.693 ( 1.208 -2.099 -1.112) 2.665 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.000 0.000 8.679) 8.679 0.497 ( 0.000 0.000 1.121) 1.121 0.528 ( 0.000 0.000 9.619) 9.619 0.670 ( 0.000 0.000 -5.456) 5.456 0.887 ( 0.000 0.000 3.798) 3.798 0.962 ( 0.000 0.000 1.737) 1.737 0.989 ( 0.000 0.000 -4.742) 4.742 0.993 ( 0.000 0.000 -1.465) 1.465 1.313 ( 0.000 0.000 0.732) 0.732 1.364 ( 0.000 0.000 -4.141) 4.141 1.588 ( 0.000 0.000 7.805) 7.805 1.637 ( 0.000 0.000 -0.041) 0.041 1.645 ( 0.000 0.000 -0.900) 0.900 1.749 ( 0.000 0.000 -8.498) 8.498 1.787 ( 0.000 0.000 5.695) 5.695 1.810 ( 0.000 0.000 2.359) 2.359 1.932 ( 0.000 0.000 0.339) 0.339 2.027 ( 0.000 0.000 -8.862) 8.862 2.182 ( 0.000 0.000 4.243) 4.243 2.260 ( 0.000 0.000 -3.647) 3.647 2.502 ( 0.000 0.000 1.358) 1.358 2.534 ( 0.000 0.000 -1.375) 1.375 2.682 ( 0.000 0.000 2.698) 2.698 2.705 ( 0.000 0.000 3.519) 3.519 2.727 ( 0.000 0.000 -1.873) 1.873 2.779 ( 0.000 0.000 -4.322) 4.322 3.027 ( 0.000 0.000 0.810) 0.810 3.040 ( 0.000 0.000 -0.478) 0.478 3.169 ( 0.000 0.000 2.658) 2.658 3.210 ( 0.000 0.000 -1.229) 1.229 3.468 ( 0.000 0.000 3.285) 3.285 3.532 ( 0.000 0.000 -3.069) 3.069 3.642 ( 0.000 0.000 0.583) 0.583 3.654 ( 0.000 0.000 -0.731) 0.731 4.094 ( 0.000 0.000 2.827) 2.827 4.144 ( 0.000 0.000 -2.322) 2.322 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 3.639 0.000 7.197) 8.065 0.538 ( 3.585 0.000 -2.511) 4.377 0.553 ( 2.422 0.000 8.255) 8.603 0.681 ( 1.041 0.000 -5.270) 5.372 0.944 ( -1.697 0.000 1.983) 2.610 0.958 ( 6.567 0.000 3.897) 7.636 0.979 ( -1.461 0.000 -1.569) 2.144 1.019 ( 2.658 0.000 -1.391) 3.000 1.232 ( -6.556 0.000 4.050) 7.707 1.326 ( -2.775 0.000 -5.854) 6.479 1.594 ( -2.173 0.000 2.059) 2.994 1.632 ( -1.348 0.000 -1.834) 2.276 1.634 ( 4.467 0.000 7.390) 8.635 1.778 ( -2.678 0.000 4.544) 5.274 1.785 ( 3.456 0.000 -7.907) 8.630 1.843 ( -0.594 0.000 -2.430) 2.501 1.942 ( 3.804 0.000 4.140) 5.623 2.083 ( 4.573 0.000 -9.504) 10.547 2.152 ( -2.948 0.000 4.278) 5.196 2.232 ( -2.768 0.000 -3.821) 4.718 2.485 ( -0.692 0.000 4.168) 4.225 2.550 ( 0.100 0.000 -2.175) 2.177 2.692 ( 0.918 0.000 2.371) 2.542 2.699 ( -0.202 0.000 2.344) 2.353 2.731 ( 0.297 0.000 -1.547) 1.575 2.776 ( 0.005 0.000 -5.487) 5.487 3.030 ( 0.287 0.000 0.669) 0.728 3.041 ( 0.132 0.000 -0.461) 0.480 3.131 ( -3.580 0.000 3.379) 4.923 3.183 ( -2.464 0.000 -1.349) 2.809 3.415 ( -4.388 0.000 2.302) 4.956 3.466 ( -5.419 0.000 -2.804) 6.101 3.662 ( 2.028 0.000 0.659) 2.132 3.672 ( 1.829 0.000 -0.431) 1.879 4.089 ( 0.131 0.000 4.620) 4.622 4.159 ( 0.106 0.000 -2.694) 2.696 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 5.654 0.000 4.655) 7.323 0.611 ( 2.960 0.000 -3.343) 4.465 0.616 ( 3.791 0.000 5.056) 6.319 0.702 ( 0.625 0.000 -3.802) 3.853 0.906 ( -1.704 0.000 1.886) 2.541 0.940 ( -2.354 0.000 -1.537) 2.812 1.038 ( 1.049 0.000 5.888) 5.981 1.111 ( -1.289 0.000 1.003) 1.634 1.145 ( 5.534 0.000 4.012) 6.836 1.292 ( -0.668 0.000 -8.398) 8.425 1.564 ( -0.837 0.000 0.947) 1.264 1.598 ( -1.787 0.000 -2.397) 2.990 1.714 ( -3.067 0.000 4.443) 5.399 1.748 ( 6.696 0.000 6.142) 9.086 1.771 ( -4.893 0.000 -1.329) 5.071 1.867 ( 3.970 0.000 -5.583) 6.851 2.049 ( 5.480 0.000 3.087) 6.290 2.079 ( -3.808 0.000 3.545) 5.202 2.152 ( 1.566 0.000 -6.160) 6.356 2.157 ( -4.622 0.000 -4.136) 6.202 2.473 ( -0.641 0.000 3.180) 3.244 2.525 ( -2.232 0.000 -1.788) 2.860 2.713 ( 1.060 0.000 1.526) 1.858 2.714 ( 2.014 0.000 1.347) 2.423 2.735 ( 0.034 0.000 -0.700) 0.701 2.786 ( 0.545 0.000 -6.104) 6.128 3.037 ( 0.364 0.000 0.312) 0.479 3.044 ( 0.063 0.000 -0.358) 0.363 3.059 ( -2.679 0.000 4.344) 5.104 3.123 ( -3.579 0.000 -1.521) 3.888 3.341 ( -2.434 0.000 -0.022) 2.434 3.371 ( -3.674 0.000 -2.999) 4.743 3.706 ( 2.025 0.000 0.927) 2.227 3.712 ( 1.781 0.000 0.242) 1.798 4.094 ( 0.326 0.000 3.668) 3.683 4.139 ( -1.767 0.000 -0.909) 1.987 ======================= Grid point 157 (52/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -2.360 0.000 0.929) 2.536 0.620 ( 2.360 0.000 0.929) 2.536 0.684 ( -2.596 0.000 0.705) 2.690 0.684 ( 2.596 0.000 0.705) 2.690 0.900 ( -1.223 0.000 -0.292) 1.257 0.900 ( 1.223 0.000 -0.292) 1.257 1.062 ( -1.888 0.000 6.063) 6.351 1.062 ( 1.888 0.000 6.063) 6.351 1.263 ( -3.516 0.000 -5.804) 6.786 1.263 ( 3.516 0.000 -5.804) 6.786 1.569 ( -1.190 0.000 -0.737) 1.400 1.569 ( 1.190 0.000 -0.737) 1.400 1.694 ( -1.876 0.000 1.907) 2.675 1.694 ( 1.876 0.000 1.907) 2.675 1.870 ( -4.542 0.000 2.828) 5.351 1.870 ( 4.542 0.000 2.828) 5.351 2.068 ( -3.485 0.000 -2.846) 4.499 2.068 ( 3.485 0.000 -2.846) 4.499 2.135 ( -3.025 0.000 -0.111) 3.027 2.135 ( 3.025 0.000 -0.111) 3.027 2.480 ( -1.740 0.000 -1.092) 2.055 2.480 ( 1.740 0.000 -1.092) 2.055 2.730 ( -0.585 0.000 0.414) 0.716 2.730 ( 0.585 0.000 0.414) 0.716 2.767 ( -2.557 0.000 -1.008) 2.749 2.767 ( 2.557 0.000 -1.008) 2.749 3.043 ( -0.182 0.000 -0.088) 0.203 3.043 ( 0.182 0.000 -0.088) 0.203 3.057 ( -2.390 0.000 0.731) 2.499 3.057 ( 2.390 0.000 0.731) 2.499 3.327 ( -0.834 0.000 -2.176) 2.331 3.327 ( 0.834 0.000 -2.176) 2.331 3.729 ( -0.187 0.000 0.820) 0.841 3.729 ( 0.187 0.000 0.820) 0.841 4.107 ( -1.187 0.000 1.342) 1.792 4.107 ( 1.187 0.000 1.342) 1.792 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 -1.135 7.622) 7.706 0.420 ( 0.000 3.300 2.851) 4.361 0.712 ( 0.000 5.658 -0.781) 5.712 0.743 ( 0.000 2.440 -5.075) 5.631 0.961 ( 0.000 9.361 5.258) 10.736 1.022 ( 0.000 9.044 -0.621) 9.066 1.084 ( 0.000 5.945 0.458) 5.962 1.098 ( 0.000 7.349 -0.784) 7.391 1.212 ( 0.000 -4.928 5.504) 7.388 1.313 ( 0.000 -4.079 -5.234) 6.635 1.558 ( 0.000 -0.024 4.149) 4.149 1.622 ( 0.000 -0.319 -2.372) 2.393 1.677 ( 0.000 1.312 2.065) 2.446 1.731 ( 0.000 -0.199 -1.725) 1.737 1.864 ( 0.000 -1.459 0.004) 1.459 1.878 ( 0.000 2.782 -2.503) 3.743 2.059 ( 0.000 11.609 -2.097) 11.797 2.078 ( 0.000 4.180 -2.743) 4.999 2.213 ( 0.000 3.215 1.142) 3.411 2.259 ( 0.000 0.374 -2.730) 2.755 2.456 ( 0.000 -3.494 1.660) 3.868 2.497 ( 0.000 -3.027 -2.081) 3.673 2.683 ( 0.000 -0.337 2.624) 2.645 2.688 ( 0.000 -0.970 1.912) 2.144 2.768 ( 0.000 1.831 -1.696) 2.496 2.778 ( 0.000 -0.326 -2.887) 2.906 3.032 ( 0.000 0.634 0.182) 0.660 3.037 ( 0.000 0.340 -0.339) 0.480 3.155 ( 0.000 -1.110 1.732) 2.057 3.180 ( 0.000 -2.691 -0.497) 2.736 3.434 ( 0.000 -3.129 3.310) 4.555 3.500 ( 0.000 -3.019 -3.239) 4.428 3.643 ( 0.000 0.101 0.561) 0.570 3.656 ( 0.000 0.094 -0.730) 0.736 4.034 ( 0.000 -5.137 1.844) 5.458 4.053 ( 0.000 -7.129 0.365) 7.139 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 5.570 0.281 6.215) 8.350 0.493 ( 6.228 3.051 1.005) 7.007 0.699 ( -0.534 5.466 0.629) 5.528 0.762 ( 1.130 3.861 -4.700) 6.187 0.959 ( -0.172 6.075 2.567) 6.597 0.998 ( -2.136 4.673 -1.449) 5.338 1.114 ( 4.228 10.060 3.137) 11.355 1.135 ( 1.206 6.667 0.815) 6.824 1.187 ( -2.120 -1.805 5.073) 5.787 1.298 ( -0.556 -2.038 -6.265) 6.611 1.564 ( 0.578 -0.382 3.640) 3.705 1.615 ( -0.516 0.497 -1.149) 1.354 1.691 ( 1.031 1.046 1.586) 2.162 1.725 ( -0.150 -1.251 -0.796) 1.490 1.832 ( -2.669 -0.742 -0.156) 2.774 1.855 ( -2.259 1.835 -3.185) 4.314 2.067 ( 1.483 7.011 0.951) 7.229 2.110 ( 0.912 3.026 -1.498) 3.497 2.210 ( 0.384 4.932 -2.127) 5.385 2.237 ( -2.018 1.253 -2.722) 3.613 2.449 ( -0.045 -3.052 3.491) 4.637 2.511 ( 0.576 -3.137 -2.494) 4.049 2.662 ( -1.650 -1.540 2.161) 3.125 2.686 ( -0.708 -1.266 0.642) 1.586 2.770 ( 0.324 1.025 -1.607) 1.933 2.779 ( 0.563 0.370 -2.408) 2.501 3.017 ( -1.727 -1.073 0.463) 2.085 3.026 ( -1.289 -1.042 -0.464) 1.721 3.140 ( -0.826 1.122 1.848) 2.314 3.170 ( -0.797 -1.105 -0.689) 1.526 3.392 ( -3.603 -2.235 2.428) 4.886 3.446 ( -4.567 -2.057 -2.911) 5.793 3.661 ( 1.758 -0.118 0.663) 1.882 3.672 ( 1.558 -0.055 -0.450) 1.622 4.028 ( 0.332 -5.334 3.951) 6.646 4.082 ( 0.970 -6.406 -1.599) 6.674 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 6.229 1.816 4.063) 7.655 0.611 ( 4.651 2.504 -0.697) 5.328 0.703 ( 0.932 4.928 2.500) 5.604 0.771 ( -0.529 4.826 -3.224) 5.828 0.954 ( -0.476 4.409 0.547) 4.468 0.964 ( -0.981 3.206 -0.376) 3.374 1.112 ( -1.460 3.775 4.712) 6.212 1.148 ( -1.894 3.383 2.771) 4.766 1.233 ( 6.362 7.994 0.612) 10.235 1.316 ( 1.724 2.797 -6.658) 7.425 1.573 ( 0.404 1.041 1.476) 1.851 1.604 ( -0.693 0.912 -1.397) 1.806 1.698 ( -1.613 -0.984 2.997) 3.543 1.731 ( 0.727 -1.306 0.605) 1.613 1.767 ( -2.352 -0.785 1.884) 3.114 1.836 ( 0.645 -1.244 -3.740) 3.994 2.069 ( -1.525 0.557 2.181) 2.719 2.117 ( -0.213 2.004 -1.565) 2.551 2.190 ( -1.101 4.544 -0.661) 4.722 2.229 ( 0.169 5.165 -3.760) 6.391 2.457 ( 0.553 -1.734 2.874) 3.402 2.503 ( -1.292 -1.900 -1.428) 2.705 2.637 ( -0.508 -3.530 0.442) 3.593 2.661 ( -1.342 -3.377 -1.188) 3.823 2.789 ( 1.601 1.578 -0.108) 2.251 2.809 ( 2.199 0.570 -2.352) 3.270 2.963 ( -3.056 -3.716 2.004) 5.212 2.991 ( -2.385 -3.228 -0.741) 4.082 3.138 ( 0.416 3.965 0.985) 4.107 3.157 ( -0.468 2.062 -0.411) 2.154 3.328 ( -2.283 -1.370 0.304) 2.679 3.360 ( -3.584 -1.081 -2.873) 4.719 3.699 ( 1.791 -0.606 0.911) 2.099 3.706 ( 1.532 -0.555 0.249) 1.648 4.038 ( 0.545 -5.044 3.108) 5.949 4.077 ( -1.140 -5.448 -0.897) 5.638 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -1.909 2.230 0.975) 3.093 0.641 ( 1.909 2.230 0.975) 3.093 0.737 ( -2.430 4.444 1.054) 5.173 0.737 ( 2.430 4.444 1.054) 5.173 0.950 ( -0.456 3.938 -0.306) 3.976 0.950 ( 0.456 3.938 -0.306) 3.976 1.115 ( -1.382 4.062 3.751) 5.699 1.115 ( 1.382 4.062 3.751) 5.699 1.322 ( -1.980 5.332 -4.183) 7.061 1.322 ( 1.980 5.332 -4.183) 7.061 1.590 ( -1.014 2.132 -0.412) 2.397 1.590 ( 1.014 2.132 -0.412) 2.397 1.680 ( -1.527 -1.099 1.132) 2.196 1.680 ( 1.527 -1.099 1.132) 2.196 1.819 ( -3.133 -3.337 2.272) 5.110 1.819 ( 3.133 -3.337 2.272) 5.110 2.073 ( -2.442 0.613 -2.310) 3.417 2.073 ( 2.442 0.613 -2.310) 3.417 2.210 ( -1.805 5.123 -0.080) 5.432 2.210 ( 1.805 5.123 -0.080) 5.432 2.473 ( -1.353 -0.799 -0.402) 1.622 2.473 ( 1.353 -0.799 -0.402) 1.622 2.642 ( -0.713 -4.614 -0.739) 4.727 2.642 ( 0.713 -4.614 -0.739) 4.727 2.825 ( -1.346 2.088 -0.009) 2.484 2.825 ( 1.346 2.088 -0.009) 2.484 2.943 ( -1.662 -4.979 0.197) 5.253 2.943 ( 1.662 -4.979 0.197) 5.253 3.148 ( -0.515 4.128 0.340) 4.174 3.148 ( 0.515 4.128 0.340) 4.174 3.315 ( -0.939 -1.157 -1.961) 2.463 3.315 ( 0.939 -1.157 -1.961) 2.463 3.720 ( -0.189 -0.808 0.823) 1.169 3.720 ( 0.189 -0.808 0.823) 1.169 4.053 ( -1.079 -4.936 0.982) 5.147 4.053 ( 1.079 -4.936 0.982) 5.147 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 0.000 8.668 1.405) 8.781 0.525 ( 0.000 5.958 -2.526) 6.471 0.787 ( 0.000 3.081 -1.909) 3.624 0.809 ( 0.000 4.848 -2.846) 5.622 1.114 ( 0.000 -0.635 2.326) 2.411 1.153 ( 0.000 0.182 -0.502) 0.534 1.189 ( 0.000 6.545 1.384) 6.690 1.191 ( 0.000 0.657 -0.903) 1.117 1.286 ( 0.000 9.206 1.309) 9.298 1.317 ( 0.000 8.895 -1.210) 8.977 1.579 ( 0.000 1.799 5.041) 5.352 1.639 ( 0.000 1.594 -2.207) 2.723 1.690 ( 0.000 -0.608 1.774) 1.875 1.725 ( 0.000 -0.422 -1.039) 1.121 1.808 ( 0.000 -2.694 3.316) 4.273 1.907 ( 0.000 0.285 -6.196) 6.203 2.149 ( 0.000 2.372 1.758) 2.952 2.175 ( 0.000 0.496 -1.016) 1.131 2.301 ( 0.000 2.331 -0.164) 2.337 2.310 ( 0.000 5.245 -1.411) 5.431 2.390 ( 0.000 -2.420 1.340) 2.766 2.427 ( 0.000 -3.380 -2.342) 4.112 2.658 ( 0.000 -2.202 2.334) 3.209 2.666 ( 0.000 -0.985 0.616) 1.161 2.755 ( 0.000 -1.716 -1.784) 2.475 2.756 ( 0.000 -2.820 -1.098) 3.027 3.053 ( 0.000 0.857 1.579) 1.797 3.063 ( 0.000 1.111 0.175) 1.125 3.117 ( 0.000 -2.608 0.263) 2.622 3.142 ( 0.000 0.621 -2.272) 2.355 3.346 ( 0.000 -5.036 2.907) 5.815 3.410 ( 0.000 -5.368 -3.664) 6.499 3.645 ( 0.000 0.077 0.404) 0.411 3.656 ( 0.000 -0.127 -0.682) 0.694 3.910 ( 0.000 -5.929 1.590) 6.138 3.915 ( 0.000 -5.568 0.728) 5.615 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 4.475 6.404 4.094) 8.820 0.595 ( 5.539 5.686 -3.955) 8.868 0.785 ( 0.171 4.021 0.459) 4.051 0.834 ( 1.929 3.849 -3.604) 5.614 1.083 ( -2.843 3.028 2.192) 4.696 1.120 ( -2.126 3.054 -0.656) 3.779 1.158 ( -1.181 2.895 0.600) 3.184 1.193 ( -0.671 -2.172 -2.261) 3.206 1.332 ( 4.018 9.276 2.459) 10.404 1.366 ( 3.367 8.286 -0.935) 8.993 1.585 ( 0.815 2.136 4.656) 5.187 1.647 ( 0.559 2.503 -2.060) 3.289 1.690 ( -0.099 -1.294 1.386) 1.898 1.716 ( -0.743 0.028 -0.667) 0.999 1.791 ( -1.669 -1.777 3.196) 4.019 1.887 ( -1.993 0.688 -5.910) 6.275 2.129 ( -1.794 1.809 2.076) 3.287 2.166 ( -1.135 0.341 -1.572) 1.969 2.299 ( -0.756 3.484 -0.334) 3.581 2.307 ( 0.068 2.457 -1.333) 2.796 2.388 ( 0.430 -1.823 2.592) 3.198 2.443 ( 1.168 -3.019 -2.654) 4.185 2.630 ( -2.190 -1.809 1.595) 3.257 2.652 ( -2.033 -1.718 -0.510) 2.710 2.743 ( 0.409 -2.374 0.686) 2.505 2.776 ( 0.916 -1.528 -2.168) 2.806 2.987 ( -4.328 -1.641 1.673) 4.922 3.021 ( -4.033 0.458 -1.774) 4.429 3.146 ( 2.253 -0.908 1.751) 2.994 3.180 ( 2.217 2.211 -1.698) 3.562 3.323 ( -2.060 -4.183 2.323) 5.209 3.377 ( -2.805 -4.399 -3.133) 6.086 3.658 ( 1.200 -0.164 0.664) 1.382 3.670 ( 1.189 -0.147 -0.547) 1.317 3.900 ( 0.125 -6.161 2.897) 6.809 3.940 ( 0.991 -6.408 -1.185) 6.591 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 6.245 4.327 4.082) 8.625 0.692 ( 3.399 4.462 -2.833) 6.285 0.800 ( 1.452 4.482 3.128) 5.655 0.864 ( 0.597 3.992 -2.827) 4.928 1.030 ( -1.833 3.504 1.932) 4.401 1.079 ( -2.434 5.161 -2.809) 6.360 1.150 ( 0.738 0.613 1.518) 1.796 1.185 ( -0.284 -0.758 -1.512) 1.715 1.408 ( 3.384 7.188 0.644) 7.971 1.425 ( 2.439 6.161 -0.977) 6.698 1.614 ( 1.773 3.085 2.802) 4.529 1.654 ( 0.311 4.005 -1.310) 4.226 1.675 ( -1.476 -1.878 1.867) 3.031 1.706 ( -0.637 -0.389 -1.158) 1.378 1.756 ( -1.043 0.146 3.299) 3.463 1.835 ( -3.056 0.900 -4.118) 5.206 2.094 ( -1.308 1.667 1.383) 2.530 2.131 ( -2.198 0.239 -2.051) 3.016 2.279 ( -0.711 2.079 0.476) 2.249 2.302 ( -0.879 1.069 -1.920) 2.367 2.413 ( 1.814 -1.573 2.822) 3.705 2.460 ( 0.319 -2.013 -1.745) 2.683 2.588 ( -1.702 -1.164 0.299) 2.083 2.603 ( -2.206 -2.103 -0.896) 3.177 2.776 ( 2.689 -2.076 0.699) 3.469 2.800 ( 1.828 -1.530 -1.449) 2.789 2.904 ( -3.938 -1.909 1.541) 4.640 2.938 ( -4.284 -1.534 -1.750) 4.875 3.185 ( 1.690 0.735 1.935) 2.672 3.214 ( 1.093 2.790 -0.582) 3.053 3.282 ( -1.578 -2.928 0.646) 3.388 3.321 ( -2.648 -2.705 -2.771) 4.692 3.684 ( 1.265 -0.767 1.002) 1.787 3.693 ( 0.946 -0.618 0.151) 1.140 3.909 ( 0.616 -6.709 1.925) 7.007 3.943 ( -0.659 -6.758 -1.395) 6.932 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -2.131 3.627 0.905) 4.303 0.706 ( 2.131 3.627 0.905) 4.303 0.842 ( -2.435 5.132 1.529) 5.883 0.842 ( 2.435 5.132 1.529) 5.883 1.032 ( -1.859 3.427 -0.856) 3.992 1.032 ( 1.859 3.427 -0.856) 3.992 1.173 ( -1.050 0.814 -0.363) 1.377 1.173 ( 1.050 0.814 -0.363) 1.377 1.449 ( -0.391 5.524 -0.765) 5.591 1.449 ( 0.391 5.524 -0.765) 5.591 1.639 ( -1.382 1.260 1.740) 2.555 1.639 ( 1.382 1.260 1.740) 2.555 1.680 ( -1.660 2.158 -1.333) 3.031 1.680 ( 1.660 2.158 -1.333) 3.031 1.776 ( -2.669 -0.086 0.882) 2.812 1.776 ( 2.669 -0.086 0.882) 2.812 2.093 ( -1.263 1.181 -1.027) 2.011 2.093 ( 1.263 1.181 -1.027) 2.011 2.281 ( -0.847 1.004 -0.402) 1.373 2.281 ( 0.847 1.004 -0.402) 1.373 2.447 ( -1.478 -1.474 0.484) 2.143 2.447 ( 1.478 -1.474 0.484) 2.143 2.577 ( -0.527 -1.449 -0.643) 1.671 2.577 ( 0.527 -1.449 -0.643) 1.671 2.834 ( -3.134 -2.014 0.970) 3.850 2.834 ( 3.134 -2.014 0.970) 3.850 2.857 ( -3.787 -1.958 -1.227) 4.436 2.857 ( 3.787 -1.958 -1.227) 4.436 3.212 ( -1.066 1.685 1.664) 2.597 3.212 ( 1.066 1.685 1.664) 2.597 3.281 ( -1.323 -1.880 -2.199) 3.181 3.281 ( 1.323 -1.880 -2.199) 3.181 3.700 ( -0.268 -1.005 0.842) 1.339 3.700 ( 0.268 -1.005 0.842) 1.339 3.924 ( -0.971 -6.787 -0.023) 6.857 3.924 ( 0.971 -6.787 -0.023) 6.857 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 6.300 -1.588) 6.497 0.659 ( 0.000 8.927 -2.506) 9.272 0.875 ( 0.000 4.884 1.081) 5.002 0.919 ( 0.000 5.482 -3.001) 6.250 1.070 ( 0.000 -3.156 -0.701) 3.233 1.075 ( 0.000 -5.017 -1.079) 5.131 1.213 ( 0.000 0.106 3.644) 3.645 1.278 ( 0.000 1.541 -2.471) 2.912 1.457 ( 0.000 5.748 2.321) 6.199 1.489 ( 0.000 6.194 -0.621) 6.225 1.583 ( 0.000 -1.825 4.245) 4.621 1.643 ( 0.000 -1.524 -2.313) 2.770 1.701 ( 0.000 3.215 2.029) 3.801 1.741 ( 0.000 1.768 -2.421) 2.997 1.766 ( 0.000 -1.515 5.066) 5.288 1.890 ( 0.000 -1.781 -6.588) 6.824 2.163 ( 0.000 -1.006 1.238) 1.595 2.181 ( 0.000 0.682 -0.701) 0.978 2.326 ( 0.000 0.933 3.058) 3.197 2.345 ( 0.000 -2.499 1.668) 3.005 2.366 ( 0.000 -2.344 -1.202) 2.635 2.399 ( 0.000 2.716 -3.334) 4.300 2.602 ( 0.000 -2.383 3.090) 3.902 2.654 ( 0.000 -0.393 -1.444) 1.497 2.684 ( 0.000 -2.910 1.154) 3.130 2.723 ( 0.000 -0.852 -2.243) 2.399 3.036 ( 0.000 -1.797 6.706) 6.943 3.063 ( 0.000 -0.564 1.817) 1.902 3.101 ( 0.000 0.165 -2.041) 2.048 3.169 ( 0.000 0.696 -6.245) 6.284 3.243 ( 0.000 -4.386 1.932) 4.793 3.294 ( 0.000 -5.344 -3.774) 6.543 3.646 ( 0.000 0.055 -0.088) 0.104 3.649 ( 0.000 -0.417 -0.466) 0.625 3.815 ( 0.000 -3.395 1.353) 3.655 3.822 ( 0.000 -3.340 0.483) 3.375 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 1.868 7.578 1.010) 7.870 0.712 ( 3.561 5.372 -4.010) 7.591 0.875 ( -0.019 4.368 1.417) 4.592 0.918 ( 0.177 3.700 -2.546) 4.495 1.069 ( 0.501 -3.070 0.906) 3.240 1.098 ( 1.830 -2.639 -2.195) 3.890 1.181 ( -2.555 0.609 2.733) 3.791 1.241 ( -3.239 1.964 -3.258) 4.996 1.476 ( 1.571 3.982 2.355) 4.886 1.502 ( 0.398 4.159 -0.254) 4.186 1.593 ( 1.160 -1.975 4.585) 5.125 1.672 ( 2.086 -0.657 -3.545) 4.165 1.697 ( -0.289 3.016 3.529) 4.651 1.737 ( 0.039 0.313 -1.438) 1.472 1.781 ( 1.087 2.241 2.839) 3.777 1.880 ( -0.909 -1.056 -5.848) 6.011 2.156 ( -1.108 -0.093 0.625) 1.275 2.163 ( -1.337 0.302 -0.190) 1.384 2.313 ( -1.104 0.011 1.929) 2.223 2.323 ( -1.631 -0.711 0.662) 1.898 2.376 ( 0.519 -1.874 0.095) 1.947 2.407 ( 0.822 0.314 -2.603) 2.748 2.586 ( -1.277 -1.706 2.654) 3.404 2.629 ( -2.259 -0.666 -1.694) 2.901 2.695 ( 1.267 -1.636 1.911) 2.817 2.737 ( 1.070 -1.493 -2.410) 3.030 2.960 ( -4.518 -0.829 3.814) 5.971 3.033 ( -5.158 0.560 -3.521) 6.270 3.125 ( 3.198 -1.464 3.875) 5.233 3.209 ( 2.227 -0.280 -4.265) 4.819 3.236 ( -0.540 -3.353 1.847) 3.865 3.277 ( -1.219 -4.584 -2.748) 5.482 3.654 ( 0.691 -0.204 0.296) 0.779 3.663 ( 1.091 -0.487 -0.679) 1.374 3.793 ( -1.049 -3.958 2.508) 4.802 3.833 ( 0.069 -3.920 -1.391) 4.160 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 3.722 5.014 2.011) 6.560 0.772 ( 1.799 2.889 -2.880) 4.458 0.886 ( 1.698 3.661 2.493) 4.743 0.934 ( 1.416 2.663 -2.236) 3.755 1.078 ( -0.310 0.309 2.454) 2.492 1.128 ( -1.632 0.189 -0.976) 1.911 1.139 ( 0.951 -2.030 -0.460) 2.289 1.179 ( -2.301 1.327 -3.435) 4.342 1.502 ( 0.718 1.935 0.737) 2.192 1.504 ( 0.280 1.395 0.726) 1.597 1.615 ( 0.817 -2.439 3.570) 4.400 1.666 ( -1.469 -1.709 0.053) 2.255 1.725 ( 1.554 3.120 -0.464) 3.516 1.742 ( 0.291 2.721 -1.173) 2.977 1.800 ( 0.895 4.738 1.411) 5.024 1.856 ( -1.503 1.036 -3.762) 4.182 2.125 ( -1.277 0.849 0.869) 1.762 2.136 ( -1.469 0.435 -0.139) 1.539 2.285 ( -1.269 -0.324 0.485) 1.397 2.297 ( -1.196 -0.432 -0.599) 1.405 2.391 ( 1.367 -0.938 1.612) 2.312 2.426 ( 0.821 -1.077 -1.989) 2.406 2.564 ( -0.876 -1.278 1.553) 2.193 2.584 ( -2.016 -0.250 -0.499) 2.091 2.732 ( 2.496 -1.701 1.042) 3.195 2.761 ( 1.390 -1.658 -1.797) 2.813 2.878 ( -3.635 -0.666 2.154) 4.278 2.927 ( -5.274 0.167 -2.838) 5.991 3.174 ( 1.770 -1.944 3.164) 4.114 3.216 ( -0.804 -3.180 0.518) 3.321 3.248 ( 1.048 0.143 -1.532) 1.862 3.261 ( -0.336 -2.302 -1.486) 2.760 3.668 ( 0.723 -0.727 0.888) 1.356 3.680 ( 0.431 -0.663 0.004) 0.791 3.783 ( 0.058 -5.056 1.146) 5.185 3.821 ( -1.196 -4.721 -2.194) 5.341 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -1.449 2.524 0.098) 2.912 0.774 ( 1.449 2.524 0.098) 2.912 0.937 ( -2.223 3.762 1.128) 4.513 0.937 ( 2.223 3.762 1.128) 4.513 1.079 ( -1.888 0.932 0.263) 2.122 1.079 ( 1.888 0.932 0.263) 2.122 1.160 ( -0.572 -1.245 -2.120) 2.524 1.160 ( 0.572 -1.245 -2.120) 2.524 1.508 ( -0.287 0.579 0.770) 1.005 1.508 ( 0.287 0.579 0.770) 1.005 1.635 ( -1.465 -2.428 0.813) 2.950 1.635 ( 1.465 -2.428 0.813) 2.950 1.741 ( -0.427 3.890 -0.758) 3.986 1.741 ( 0.427 3.890 -0.758) 3.986 1.824 ( -1.618 3.540 -0.883) 3.992 1.824 ( 1.618 3.540 -0.883) 3.992 2.116 ( -0.377 0.865 0.576) 1.106 2.116 ( 0.377 0.865 0.576) 1.106 2.277 ( -0.496 -0.383 -0.332) 0.709 2.277 ( 0.496 -0.383 -0.332) 0.709 2.423 ( -1.314 -0.367 -0.054) 1.365 2.423 ( 1.314 -0.367 -0.054) 1.365 2.558 ( -0.526 -1.081 0.454) 1.285 2.558 ( 0.526 -1.081 0.454) 1.285 2.777 ( -1.043 -2.207 -0.040) 2.442 2.777 ( 1.043 -2.207 -0.040) 2.442 2.846 ( -1.849 -0.106 -0.779) 2.009 2.846 ( 1.849 -0.106 -0.779) 2.009 3.199 ( -0.944 -2.389 1.783) 3.127 3.199 ( 0.944 -2.389 1.783) 3.127 3.259 ( -0.144 -0.538 -1.139) 1.268 3.259 ( 0.144 -0.538 -1.139) 1.268 3.680 ( -0.371 -0.967 0.895) 1.369 3.680 ( 0.371 -0.967 0.895) 1.369 3.795 ( -1.134 -5.216 -1.197) 5.470 3.795 ( 1.134 -5.216 -1.197) 5.470 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.000 2.687 0.954) 2.851 0.782 ( 0.000 1.784 -1.391) 2.262 0.943 ( 0.000 -2.494 2.836) 3.777 0.992 ( 0.000 -3.594 -1.533) 3.907 0.994 ( 0.000 1.419 -0.067) 1.421 1.014 ( 0.000 2.512 -2.376) 3.458 1.195 ( 0.000 -0.916 4.279) 4.376 1.270 ( 0.000 -0.496 -3.105) 3.144 1.454 ( 0.000 -3.417 5.885) 6.805 1.551 ( 0.000 -1.118 -2.974) 3.177 1.631 ( 0.000 4.408 0.977) 4.515 1.637 ( 0.000 2.507 -0.284) 2.523 1.729 ( 0.000 -0.212 0.088) 0.229 1.754 ( 0.000 -0.640 -2.610) 2.687 1.803 ( 0.000 4.717 2.291) 5.243 1.861 ( 0.000 -0.342 -3.535) 3.551 2.142 ( 0.000 -0.955 1.995) 2.212 2.176 ( 0.000 -0.967 -1.619) 1.886 2.278 ( 0.000 -3.702 2.406) 4.415 2.324 ( 0.000 -2.283 -1.880) 2.958 2.353 ( 0.000 1.372 1.412) 1.969 2.403 ( 0.000 -1.529 -3.673) 3.978 2.574 ( 0.000 -1.004 1.238) 1.594 2.601 ( 0.000 -2.982 -1.433) 3.308 2.711 ( 0.000 3.840 3.527) 5.214 2.754 ( 0.000 4.155 -0.511) 4.187 2.996 ( 0.000 -2.156 6.034) 6.408 3.048 ( 0.000 -0.986 2.390) 2.585 3.102 ( 0.000 0.150 -2.423) 2.428 3.146 ( 0.000 -2.486 -8.183) 8.552 3.172 ( 0.000 -2.611 1.760) 3.149 3.210 ( 0.000 -2.711 -2.207) 3.496 3.644 ( 0.000 0.032 -0.133) 0.137 3.649 ( 0.000 0.315 -0.591) 0.669 3.758 ( 0.000 -2.248 1.372) 2.633 3.767 ( 0.000 -2.181 0.386) 2.215 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.927 2.324 0.717) 2.602 0.793 ( 0.940 1.287 -1.638) 2.285 0.943 ( 0.222 -1.934 0.938) 2.161 0.951 ( -1.572 1.523 -0.231) 2.201 1.017 ( 1.259 -0.483 0.879) 1.610 1.050 ( 2.337 -1.776 -2.011) 3.558 1.178 ( -1.572 -0.011 3.575) 3.905 1.249 ( -1.955 0.294 -3.328) 3.871 1.463 ( 0.754 -3.194 4.986) 5.969 1.542 ( -0.885 -0.753 -2.195) 2.483 1.611 ( -1.027 2.396 2.873) 3.879 1.668 ( -1.605 0.966 -3.315) 3.808 1.701 ( 0.751 -0.603 2.277) 2.472 1.760 ( 2.145 0.962 -2.677) 3.563 1.852 ( 2.589 3.400 0.013) 4.273 1.874 ( 1.261 1.227 -1.666) 2.422 2.144 ( -0.003 -0.700 1.369) 1.538 2.161 ( -1.251 -0.531 -0.601) 1.486 2.288 ( 0.241 -2.103 0.697) 2.229 2.312 ( -0.943 -2.438 -1.595) 3.063 2.348 ( 0.145 0.692 1.970) 2.093 2.397 ( -0.211 -1.156 -2.885) 3.115 2.563 ( -0.918 -0.943 1.641) 2.103 2.599 ( -0.392 -2.215 -1.859) 2.918 2.709 ( -0.059 3.020 3.277) 4.457 2.751 ( -0.238 3.118 -0.739) 3.213 2.945 ( -3.727 -0.801 4.230) 5.694 3.038 ( -4.646 -0.684 -4.344) 6.397 3.089 ( 2.036 -1.108 2.903) 3.715 3.155 ( 0.268 -2.691 -2.666) 3.798 3.189 ( 1.100 -2.535 -0.123) 2.766 3.217 ( 1.049 -1.854 -1.701) 2.726 3.652 ( 0.320 -0.049 -0.394) 0.510 3.654 ( 0.660 -0.185 -0.527) 0.865 3.732 ( -1.779 -2.124 2.399) 3.665 3.768 ( -0.571 -2.579 -1.154) 2.883 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.903 1.105 0.017) 1.427 0.805 ( 0.098 0.351 -1.541) 1.584 0.948 ( 1.460 1.027 0.975) 2.034 0.964 ( 1.545 0.119 -0.514) 1.633 1.043 ( 1.466 -2.273 2.660) 3.793 1.096 ( 2.280 -2.436 -2.339) 4.075 1.137 ( -2.602 1.300 2.750) 4.003 1.202 ( -2.737 1.174 -3.372) 4.499 1.480 ( 0.914 -2.451 3.176) 4.114 1.524 ( -0.771 0.202 -0.254) 0.836 1.575 ( -2.256 -2.276 1.159) 3.407 1.608 ( -2.830 -1.710 -1.824) 3.776 1.758 ( 3.583 1.606 1.057) 4.066 1.810 ( 2.402 2.190 -3.223) 4.578 1.882 ( 0.313 2.061 0.008) 2.085 1.891 ( 0.030 2.863 -0.492) 2.905 2.132 ( -0.919 0.380 0.708) 1.221 2.141 ( -0.803 -0.064 -0.125) 0.815 2.275 ( -0.772 -1.050 0.772) 1.514 2.290 ( -1.286 -0.869 -0.349) 1.591 2.384 ( 3.138 0.324 0.978) 3.303 2.415 ( 2.184 -0.332 -1.964) 2.956 2.540 ( -1.467 -0.619 1.876) 2.460 2.575 ( -2.201 -0.700 -1.271) 2.636 2.718 ( 1.179 0.560 1.946) 2.344 2.753 ( 0.558 0.996 -1.431) 1.830 2.869 ( -3.693 -0.421 2.567) 4.517 2.928 ( -5.779 -0.385 -3.366) 6.699 3.128 ( 1.771 -1.649 2.217) 3.282 3.159 ( 0.165 -1.760 -0.694) 1.899 3.213 ( 1.397 -2.131 0.898) 2.702 3.237 ( 0.583 -1.560 -1.094) 1.992 3.656 ( 0.216 -0.346 0.128) 0.428 3.666 ( 0.267 -0.624 -0.323) 0.752 3.704 ( -0.714 -2.620 1.306) 3.014 3.744 ( -1.672 -2.835 -2.163) 3.938 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.393 0.259 -0.792) 0.921 0.801 ( 0.393 0.259 -0.792) 0.921 0.978 ( -0.718 -0.937 0.395) 1.245 0.978 ( 0.718 -0.937 0.395) 1.245 1.081 ( -2.608 0.543 3.228) 4.185 1.081 ( 2.608 0.543 3.228) 4.185 1.146 ( -2.797 -0.177 -3.333) 4.355 1.146 ( 2.797 -0.177 -3.334) 4.355 1.502 ( -1.434 -0.844 2.493) 2.997 1.502 ( 1.434 -0.844 2.493) 2.997 1.564 ( -1.389 -3.130 -2.305) 4.128 1.564 ( 1.389 -3.130 -2.305) 4.128 1.821 ( -2.099 3.355 0.385) 3.976 1.821 ( 2.099 3.355 0.385) 3.976 1.881 ( -0.716 1.583 -1.363) 2.208 1.881 ( 0.716 1.583 -1.363) 2.208 2.127 ( -0.400 0.449 0.283) 0.665 2.127 ( 0.400 0.449 0.283) 0.665 2.272 ( -0.434 -0.689 0.859) 1.184 2.272 ( 0.434 -0.689 0.859) 1.184 2.442 ( -1.400 1.904 -0.594) 2.437 2.442 ( 1.400 1.904 -0.594) 2.437 2.526 ( -1.527 -1.588 0.519) 2.264 2.526 ( 1.527 -1.588 0.519) 2.264 2.753 ( -1.613 -0.093 -0.123) 1.620 2.753 ( 1.613 -0.093 -0.123) 1.620 2.840 ( -2.163 -0.709 -0.511) 2.333 2.840 ( 2.163 -0.709 -0.511) 2.333 3.155 ( -0.815 -1.342 0.999) 1.861 3.155 ( 0.815 -1.342 0.999) 1.861 3.236 ( -0.702 -1.715 0.171) 1.861 3.236 ( 0.702 -1.715 0.171) 1.861 3.662 ( -0.371 -0.686 0.734) 1.071 3.662 ( 0.371 -0.686 0.734) 1.071 3.712 ( -1.325 -2.867 -1.633) 3.556 3.712 ( 1.325 -2.867 -1.633) 3.556 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 -1.476 0.281) 1.502 0.761 ( 0.000 -1.046 0.539) 1.177 0.863 ( 0.000 -2.583 2.335) 3.482 0.892 ( 0.000 -4.922 -0.382) 4.937 1.044 ( 0.000 1.473 -0.132) 1.479 1.048 ( 0.000 0.980 -0.589) 1.144 1.226 ( 0.000 3.805 5.532) 6.715 1.294 ( 0.000 -0.273 1.974) 1.993 1.401 ( 0.000 0.666 -0.569) 0.876 1.482 ( 0.000 -4.688 -5.279) 7.060 1.692 ( 0.000 1.523 1.671) 2.261 1.694 ( 0.000 1.616 1.941) 2.525 1.735 ( 0.000 0.365 -0.535) 0.648 1.740 ( 0.000 -0.383 -1.791) 1.832 1.883 ( 0.000 2.293 1.036) 2.517 1.898 ( 0.000 2.658 0.443) 2.695 2.134 ( 0.000 0.974 0.653) 1.172 2.157 ( 0.000 -0.561 -1.101) 1.236 2.206 ( 0.000 -2.269 -1.146) 2.542 2.243 ( 0.000 -4.968 -4.578) 6.755 2.377 ( 0.000 0.764 0.122) 0.774 2.385 ( 0.000 -0.247 -0.691) 0.734 2.554 ( 0.000 -0.638 -0.304) 0.707 2.557 ( 0.000 -1.101 -0.548) 1.230 2.804 ( 0.000 4.260 5.063) 6.617 2.842 ( 0.000 2.027 3.000) 3.621 2.965 ( 0.000 0.301 0.716) 0.776 3.012 ( 0.000 -2.628 -0.608) 2.698 3.106 ( 0.000 -0.844 -3.384) 3.488 3.107 ( 0.000 -0.152 -0.912) 0.925 3.136 ( 0.000 -0.254 -0.339) 0.424 3.161 ( 0.000 -2.054 -2.080) 2.923 3.651 ( 0.000 0.559 -0.044) 0.561 3.657 ( 0.000 0.220 -0.599) 0.638 3.722 ( 0.000 -0.971 1.171) 1.521 3.728 ( 0.000 -1.397 0.464) 1.472 ======================= Grid point 190 (70/72) ======================= q-point: ( 0.17 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 1.607 -0.227 0.264) 1.645 0.782 ( 1.716 -0.338 -0.093) 1.751 0.861 ( 0.003 -3.323 2.313) 4.048 0.894 ( 0.338 -5.327 -0.819) 5.400 1.040 ( -0.244 1.422 0.142) 1.450 1.046 ( 0.103 0.667 -0.579) 0.889 1.222 ( -0.630 3.739 4.549) 5.922 1.276 ( -1.879 0.254 0.811) 2.062 1.415 ( 1.336 0.158 0.499) 1.435 1.480 ( -0.155 -4.280 -4.188) 5.991 1.654 ( -3.630 1.615 2.918) 4.929 1.674 ( -4.041 -0.334 0.939) 4.162 1.728 ( 2.258 2.029 -0.946) 3.180 1.760 ( 2.368 -0.876 -3.158) 4.043 1.907 ( 1.761 2.466 1.764) 3.507 1.926 ( 1.542 1.604 0.391) 2.259 2.139 ( 0.396 0.810 0.663) 1.119 2.155 ( -0.063 0.031 -0.838) 0.841 2.231 ( 1.985 -2.491 -1.866) 3.692 2.245 ( 0.060 -3.412 -3.090) 4.603 2.366 ( -0.575 0.659 0.486) 1.001 2.378 ( -0.241 -0.626 -0.732) 0.993 2.550 ( -0.141 -0.119 0.125) 0.223 2.561 ( 0.283 -1.178 -0.953) 1.542 2.787 ( -1.707 3.532 4.344) 5.853 2.818 ( -2.164 1.465 2.420) 3.562 2.938 ( -2.639 1.029 0.325) 2.851 2.992 ( -2.918 -3.097 -3.290) 5.379 3.096 ( 0.413 1.229 0.886) 1.570 3.126 ( 1.481 -0.881 0.185) 1.734 3.145 ( 0.551 -0.716 -1.080) 1.408 3.173 ( 1.222 -2.244 -1.906) 3.188 3.652 ( 0.046 0.293 -0.112) 0.317 3.657 ( -0.004 0.086 -0.580) 0.586 3.704 ( -1.483 -0.387 1.383) 2.064 3.722 ( -0.881 -1.811 -0.421) 2.058 ======================= Grid point 191 (71/72) ======================= q-point: ( 0.33 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.856 1.066 0.040) 1.367 0.810 ( 0.781 2.161 -0.406) 2.334 0.874 ( 1.255 -4.982 1.999) 5.513 0.905 ( 0.344 -5.779 -1.008) 5.877 1.050 ( 1.850 1.516 0.599) 2.465 1.067 ( 2.416 -0.321 -1.115) 2.681 1.190 ( -2.887 2.886 2.425) 4.748 1.222 ( -3.582 0.117 -0.571) 3.629 1.449 ( 2.095 0.050 0.974) 2.311 1.483 ( 0.772 -2.820 -2.089) 3.593 1.569 ( -4.381 1.220 1.852) 4.910 1.591 ( -4.049 -0.711 -0.398) 4.130 1.795 ( 4.087 1.659 0.050) 4.411 1.822 ( 3.605 -0.748 -2.491) 4.446 1.921 ( -0.810 1.475 1.157) 2.042 1.931 ( -1.055 0.729 0.134) 1.290 2.148 ( 0.514 1.385 0.274) 1.502 2.157 ( 0.199 1.452 -0.699) 1.623 2.235 ( -0.894 -2.219 -0.271) 2.408 2.248 ( -0.781 -2.696 -1.201) 3.053 2.394 ( 4.014 0.517 0.364) 4.063 2.405 ( 3.429 -0.539 -0.664) 3.534 2.545 ( -0.935 0.743 0.537) 1.310 2.560 ( -1.004 -0.677 -0.848) 1.478 2.751 ( -1.082 2.096 2.650) 3.548 2.777 ( -1.266 0.253 0.666) 1.453 2.866 ( -4.385 0.756 0.263) 4.458 2.902 ( -5.461 -2.008 -2.766) 6.442 3.123 ( 1.866 1.172 1.908) 2.915 3.154 ( 0.780 1.100 -0.840) 1.589 3.165 ( 1.658 -2.363 1.555) 3.279 3.195 ( 0.677 -2.303 -1.058) 2.624 3.653 ( -0.002 -0.059 -0.172) 0.182 3.657 ( 0.138 -0.345 -0.653) 0.751 3.674 ( -1.315 0.005 0.839) 1.560 3.696 ( -1.515 -1.804 -1.260) 2.672 ======================= Grid point 192 (72/72) ======================= q-point: (-0.50 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.184 1.999 -0.194) 2.017 0.815 ( 0.184 1.999 -0.194) 2.017 0.897 ( -0.967 -5.285 0.669) 5.414 0.897 ( 0.967 -5.285 0.669) 5.414 1.115 ( -4.145 1.801 0.943) 4.617 1.115 ( 4.145 1.801 0.943) 4.617 1.140 ( -4.409 -0.607 -1.459) 4.684 1.140 ( 4.409 -0.607 -1.459) 4.684 1.496 ( -2.745 0.698 1.250) 3.096 1.496 ( 2.745 0.698 1.250) 3.096 1.521 ( -2.806 -1.441 -1.054) 3.326 1.521 ( 2.806 -1.441 -1.054) 3.326 1.872 ( -3.009 1.540 0.278) 3.392 1.872 ( 3.009 1.540 0.278) 3.392 1.891 ( -2.407 -0.375 -0.749) 2.549 1.891 ( 2.407 -0.375 -0.749) 2.549 2.157 ( -0.296 2.752 -0.430) 2.801 2.157 ( 0.296 2.752 -0.430) 2.801 2.228 ( -0.542 -3.374 0.126) 3.420 2.228 ( 0.542 -3.374 0.126) 3.420 2.482 ( -1.508 1.586 -0.128) 2.192 2.482 ( 1.508 1.586 -0.128) 2.192 2.504 ( -1.937 -0.713 0.499) 2.123 2.504 ( 1.937 -0.713 0.499) 2.123 2.771 ( -2.159 1.679 -0.084) 2.737 2.771 ( 2.159 1.679 -0.084) 2.737 2.812 ( -2.283 -1.941 -0.199) 3.003 2.812 ( 2.283 -1.941 -0.199) 3.003 3.153 ( -0.904 1.181 0.718) 1.652 3.153 ( 0.904 1.181 0.718) 1.652 3.193 ( -0.882 -2.241 0.543) 2.469 3.193 ( 0.882 -2.241 0.543) 2.469 3.655 ( -0.399 0.140 -0.009) 0.423 3.655 ( 0.399 0.140 -0.009) 0.423 3.670 ( -1.005 -1.323 -1.039) 1.959 3.670 ( 1.005 -1.323 -1.039) 1.959 =================== 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 3/11880 10.0 10.184 16.544 8.809 0.000 0.000 0.000 3/11880 20.0 2.923 5.364 2.372 0.000 0.000 0.000 3/11880 30.0 1.633 2.977 1.296 0.000 0.000 0.000 3/11880 40.0 1.138 2.042 0.893 0.000 0.000 0.000 3/11880 50.0 0.879 1.559 0.687 0.000 0.000 0.000 3/11880 60.0 0.719 1.265 0.560 0.000 0.000 0.000 3/11880 70.0 0.609 1.068 0.474 0.000 0.000 0.000 3/11880 80.0 0.530 0.925 0.412 0.000 0.000 0.000 3/11880 90.0 0.469 0.816 0.364 0.000 0.000 0.000 3/11880 100.0 0.420 0.731 0.327 0.000 0.000 0.000 3/11880 110.0 0.381 0.663 0.296 0.000 0.000 0.000 3/11880 120.0 0.349 0.606 0.271 0.000 0.000 0.000 3/11880 130.0 0.322 0.558 0.250 0.000 0.000 0.000 3/11880 140.0 0.299 0.517 0.232 0.000 0.000 0.000 3/11880 150.0 0.278 0.482 0.216 0.000 0.000 0.000 3/11880 160.0 0.261 0.452 0.203 0.000 0.000 0.000 3/11880 170.0 0.245 0.425 0.191 0.000 0.000 0.000 3/11880 180.0 0.232 0.401 0.180 0.000 0.000 0.000 3/11880 190.0 0.219 0.380 0.171 0.000 0.000 0.000 3/11880 200.0 0.208 0.360 0.162 0.000 0.000 0.000 3/11880 210.0 0.198 0.343 0.154 0.000 0.000 0.000 3/11880 220.0 0.189 0.327 0.147 0.000 0.000 0.000 3/11880 230.0 0.181 0.313 0.141 0.000 0.000 0.000 3/11880 240.0 0.174 0.300 0.135 0.000 0.000 0.000 3/11880 250.0 0.167 0.288 0.129 0.000 0.000 0.000 3/11880 260.0 0.160 0.277 0.124 0.000 0.000 0.000 3/11880 270.0 0.154 0.267 0.120 0.000 0.000 0.000 3/11880 280.0 0.149 0.257 0.116 0.000 0.000 0.000 3/11880 290.0 0.144 0.248 0.112 0.000 0.000 0.000 3/11880 300.0 0.139 0.240 0.108 0.000 0.000 0.000 3/11880 310.0 0.134 0.232 0.104 0.000 0.000 0.000 3/11880 320.0 0.130 0.225 0.101 0.000 0.000 0.000 3/11880 330.0 0.126 0.218 0.098 0.000 0.000 0.000 3/11880 340.0 0.122 0.211 0.095 0.000 0.000 0.000 3/11880 350.0 0.119 0.205 0.092 0.000 0.000 0.000 3/11880 360.0 0.116 0.200 0.090 0.000 0.000 0.000 3/11880 370.0 0.112 0.194 0.087 0.000 0.000 0.000 3/11880 380.0 0.110 0.189 0.085 0.000 0.000 0.000 3/11880 390.0 0.107 0.184 0.083 0.000 0.000 0.000 3/11880 400.0 0.104 0.180 0.081 0.000 0.000 0.000 3/11880 410.0 0.101 0.175 0.079 0.000 0.000 0.000 3/11880 420.0 0.099 0.171 0.077 0.000 0.000 0.000 3/11880 430.0 0.097 0.167 0.075 0.000 0.000 0.000 3/11880 440.0 0.095 0.163 0.073 0.000 0.000 0.000 3/11880 450.0 0.092 0.160 0.072 0.000 0.000 0.000 3/11880 460.0 0.090 0.156 0.070 0.000 0.000 0.000 3/11880 470.0 0.089 0.153 0.069 0.000 0.000 0.000 3/11880 480.0 0.087 0.150 0.067 0.000 0.000 0.000 3/11880 490.0 0.085 0.147 0.066 0.000 0.000 0.000 3/11880 500.0 0.083 0.144 0.065 0.000 0.000 0.000 3/11880 510.0 0.082 0.141 0.063 0.000 0.000 0.000 3/11880 520.0 0.080 0.138 0.062 0.000 0.000 0.000 3/11880 530.0 0.079 0.136 0.061 0.000 0.000 0.000 3/11880 540.0 0.077 0.133 0.060 0.000 0.000 0.000 3/11880 550.0 0.076 0.131 0.059 0.000 0.000 0.000 3/11880 560.0 0.074 0.128 0.058 0.000 0.000 0.000 3/11880 570.0 0.073 0.126 0.057 0.000 0.000 0.000 3/11880 580.0 0.072 0.124 0.056 0.000 0.000 0.000 3/11880 590.0 0.071 0.122 0.055 0.000 0.000 0.000 3/11880 600.0 0.069 0.120 0.054 0.000 0.000 0.000 3/11880 610.0 0.068 0.118 0.053 0.000 0.000 0.000 3/11880 620.0 0.067 0.116 0.052 0.000 0.000 0.000 3/11880 630.0 0.066 0.114 0.051 0.000 0.000 0.000 3/11880 640.0 0.065 0.112 0.051 0.000 0.000 0.000 3/11880 650.0 0.064 0.111 0.050 0.000 0.000 0.000 3/11880 660.0 0.063 0.109 0.049 0.000 0.000 0.000 3/11880 670.0 0.062 0.107 0.048 0.000 0.000 0.000 3/11880 680.0 0.061 0.106 0.048 0.000 0.000 0.000 3/11880 690.0 0.060 0.104 0.047 0.000 0.000 0.000 3/11880 700.0 0.059 0.103 0.046 0.000 0.000 0.000 3/11880 710.0 0.059 0.101 0.046 0.000 0.000 0.000 3/11880 720.0 0.058 0.100 0.045 0.000 0.000 0.000 3/11880 730.0 0.057 0.098 0.044 0.000 0.000 0.000 3/11880 740.0 0.056 0.097 0.044 0.000 0.000 0.000 3/11880 750.0 0.055 0.096 0.043 0.000 0.000 0.000 3/11880 760.0 0.055 0.095 0.043 0.000 0.000 0.000 3/11880 770.0 0.054 0.093 0.042 0.000 0.000 0.000 3/11880 780.0 0.053 0.092 0.041 0.000 0.000 0.000 3/11880 790.0 0.053 0.091 0.041 0.000 0.000 0.000 3/11880 800.0 0.052 0.090 0.040 0.000 0.000 0.000 3/11880 810.0 0.051 0.089 0.040 0.000 0.000 0.000 3/11880 820.0 0.051 0.088 0.039 0.000 0.000 0.000 3/11880 830.0 0.050 0.087 0.039 0.000 0.000 0.000 3/11880 840.0 0.050 0.086 0.038 0.000 0.000 0.000 3/11880 850.0 0.049 0.085 0.038 0.000 0.000 0.000 3/11880 860.0 0.048 0.084 0.038 0.000 0.000 0.000 3/11880 870.0 0.048 0.083 0.037 0.000 0.000 0.000 3/11880 880.0 0.047 0.082 0.037 0.000 0.000 0.000 3/11880 890.0 0.047 0.081 0.036 0.000 0.000 0.000 3/11880 900.0 0.046 0.080 0.036 0.000 0.000 0.000 3/11880 910.0 0.046 0.079 0.036 0.000 0.000 0.000 3/11880 920.0 0.045 0.078 0.035 0.000 0.000 0.000 3/11880 930.0 0.045 0.077 0.035 0.000 0.000 0.000 3/11880 940.0 0.044 0.076 0.034 0.000 0.000 0.000 3/11880 950.0 0.044 0.076 0.034 0.000 0.000 0.000 3/11880 960.0 0.043 0.075 0.034 0.000 0.000 0.000 3/11880 970.0 0.043 0.074 0.033 0.000 0.000 0.000 3/11880 980.0 0.042 0.073 0.033 0.000 0.000 0.000 3/11880 990.0 0.042 0.073 0.033 0.000 0.000 0.000 3/11880 1000.0 0.042 0.072 0.032 0.000 0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m6115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:29:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|