----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:08:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 6.677580770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.031612510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.914089959999999 Atomic positions (fractional): *1 Ba 0.74944312043593 0.75000000000000 0.38454412527877 137.327 2 Ba 0.75055687956407 0.25000000000000 0.88454412527877 137.327 3 Ba 0.25055687956407 0.25000000000000 0.61545587472123 137.327 4 Ba 0.24944312043593 0.75000000000000 0.11545587472123 137.327 *5 F 0.52889794800509 0.25000000000000 0.16822732099851 18.998 *6 F 0.14159870496174 0.25000000000000 0.93004567459297 18.998 7 F 0.47110205199491 0.75000000000000 0.83177267900149 18.998 8 F 0.85840129503826 0.75000000000000 0.06995432540703 18.998 9 F 0.97110205199491 0.75000000000000 0.66822732099851 18.998 10 F 0.35840129503826 0.75000000000000 0.43004567459297 18.998 11 F 0.64159870496174 0.25000000000000 0.56995432540703 18.998 12 F 0.02889794800509 0.25000000000000 0.33177267900149 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.677580770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.031612510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.914089959999999 Atomic positions (fractional): *1 Ba 0.74944312043593 0.75000000000000 0.38454412527877 137.327 > 1 2 Ba 0.75055687956407 0.25000000000000 0.88454412527877 137.327 > 2 3 Ba 0.25055687956407 0.25000000000000 0.61545587472123 137.327 > 3 4 Ba 0.24944312043593 0.75000000000000 0.11545587472123 137.327 > 4 *5 F 0.52889794800509 0.25000000000000 0.16822732099851 18.998 > 5 *6 F 0.14159870496174 0.25000000000000 0.93004567459297 18.998 > 6 7 F 0.47110205199491 0.75000000000000 0.83177267900149 18.998 > 7 8 F 0.85840129503826 0.75000000000000 0.06995432540703 18.998 > 8 9 F 0.97110205199491 0.75000000000000 0.66822732099851 18.998 > 9 10 F 0.35840129503826 0.75000000000000 0.43004567459297 18.998 > 10 11 F 0.64159870496174 0.25000000000000 0.56995432540703 18.998 > 11 12 F 0.02889794800509 0.25000000000000 0.33177267900149 18.998 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.355161539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094837530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.828179919999998 Atomic positions (fractional): *1 Ba 0.37472156021796 0.25000000000000 0.19227206263939 137.327 > 1 2 Ba 0.87472156021796 0.25000000000000 0.19227206263939 137.327 > 1 3 Ba 0.37472156021796 0.58333333333333 0.19227206263939 137.327 > 1 4 Ba 0.87472156021796 0.58333333333333 0.19227206263939 137.327 > 1 5 Ba 0.37472156021796 0.91666666666667 0.19227206263939 137.327 > 1 6 Ba 0.87472156021796 0.91666666666667 0.19227206263939 137.327 > 1 7 Ba 0.37472156021796 0.25000000000000 0.69227206263939 137.327 > 1 8 Ba 0.87472156021796 0.25000000000000 0.69227206263939 137.327 > 1 9 Ba 0.37472156021796 0.58333333333333 0.69227206263939 137.327 > 1 10 Ba 0.87472156021796 0.58333333333333 0.69227206263939 137.327 > 1 11 Ba 0.37472156021796 0.91666666666667 0.69227206263939 137.327 > 1 12 Ba 0.87472156021796 0.91666666666667 0.69227206263939 137.327 > 1 13 Ba 0.37527843978204 0.08333333333333 0.44227206263939 137.327 > 2 14 Ba 0.87527843978204 0.08333333333333 0.44227206263939 137.327 > 2 15 Ba 0.37527843978204 0.41666666666667 0.44227206263939 137.327 > 2 16 Ba 0.87527843978204 0.41666666666667 0.44227206263939 137.327 > 2 17 Ba 0.37527843978204 0.75000000000000 0.44227206263939 137.327 > 2 18 Ba 0.87527843978204 0.75000000000000 0.44227206263939 137.327 > 2 19 Ba 0.37527843978204 0.08333333333333 0.94227206263939 137.327 > 2 20 Ba 0.87527843978204 0.08333333333333 0.94227206263939 137.327 > 2 21 Ba 0.37527843978204 0.41666666666667 0.94227206263939 137.327 > 2 22 Ba 0.87527843978204 0.41666666666667 0.94227206263939 137.327 > 2 23 Ba 0.37527843978204 0.75000000000000 0.94227206263939 137.327 > 2 24 Ba 0.87527843978204 0.75000000000000 0.94227206263939 137.327 > 2 25 Ba 0.12527843978204 0.08333333333333 0.30772793736061 137.327 > 3 26 Ba 0.62527843978204 0.08333333333333 0.30772793736061 137.327 > 3 27 Ba 0.12527843978204 0.41666666666667 0.30772793736061 137.327 > 3 28 Ba 0.62527843978204 0.41666666666667 0.30772793736061 137.327 > 3 29 Ba 0.12527843978204 0.75000000000000 0.30772793736061 137.327 > 3 30 Ba 0.62527843978204 0.75000000000000 0.30772793736061 137.327 > 3 31 Ba 0.12527843978204 0.08333333333333 0.80772793736061 137.327 > 3 32 Ba 0.62527843978204 0.08333333333333 0.80772793736061 137.327 > 3 33 Ba 0.12527843978204 0.41666666666667 0.80772793736061 137.327 > 3 34 Ba 0.62527843978204 0.41666666666667 0.80772793736061 137.327 > 3 35 Ba 0.12527843978204 0.75000000000000 0.80772793736061 137.327 > 3 36 Ba 0.62527843978204 0.75000000000000 0.80772793736061 137.327 > 3 37 Ba 0.12472156021797 0.25000000000000 0.05772793736062 137.327 > 4 38 Ba 0.62472156021796 0.25000000000000 0.05772793736062 137.327 > 4 39 Ba 0.12472156021797 0.58333333333333 0.05772793736062 137.327 > 4 40 Ba 0.62472156021796 0.58333333333333 0.05772793736062 137.327 > 4 41 Ba 0.12472156021797 0.91666666666667 0.05772793736062 137.327 > 4 42 Ba 0.62472156021796 0.91666666666667 0.05772793736062 137.327 > 4 43 Ba 0.12472156021797 0.25000000000000 0.55772793736061 137.327 > 4 44 Ba 0.62472156021796 0.25000000000000 0.55772793736061 137.327 > 4 45 Ba 0.12472156021797 0.58333333333333 0.55772793736061 137.327 > 4 46 Ba 0.62472156021796 0.58333333333333 0.55772793736061 137.327 > 4 47 Ba 0.12472156021797 0.91666666666667 0.55772793736061 137.327 > 4 48 Ba 0.62472156021796 0.91666666666667 0.55772793736061 137.327 > 4 *49 F 0.26444897400254 0.08333333333333 0.08411366049926 18.998 > 5 50 F 0.76444897400254 0.08333333333333 0.08411366049926 18.998 > 5 51 F 0.26444897400254 0.41666666666667 0.08411366049926 18.998 > 5 52 F 0.76444897400254 0.41666666666667 0.08411366049926 18.998 > 5 53 F 0.26444897400254 0.75000000000000 0.08411366049926 18.998 > 5 54 F 0.76444897400254 0.75000000000000 0.08411366049926 18.998 > 5 55 F 0.26444897400254 0.08333333333333 0.58411366049926 18.998 > 5 56 F 0.76444897400254 0.08333333333333 0.58411366049926 18.998 > 5 57 F 0.26444897400254 0.41666666666667 0.58411366049926 18.998 > 5 58 F 0.76444897400254 0.41666666666667 0.58411366049926 18.998 > 5 59 F 0.26444897400254 0.75000000000000 0.58411366049926 18.998 > 5 60 F 0.76444897400254 0.75000000000000 0.58411366049926 18.998 > 5 *61 F 0.07079935248087 0.08333333333333 0.46502283729648 18.998 > 6 62 F 0.57079935248087 0.08333333333333 0.46502283729648 18.998 > 6 63 F 0.07079935248087 0.41666666666667 0.46502283729648 18.998 > 6 64 F 0.57079935248087 0.41666666666667 0.46502283729648 18.998 > 6 65 F 0.07079935248087 0.75000000000000 0.46502283729648 18.998 > 6 66 F 0.57079935248087 0.75000000000000 0.46502283729648 18.998 > 6 67 F 0.07079935248087 0.08333333333333 0.96502283729648 18.998 > 6 68 F 0.57079935248087 0.08333333333333 0.96502283729648 18.998 > 6 69 F 0.07079935248087 0.41666666666667 0.96502283729648 18.998 > 6 70 F 0.57079935248087 0.41666666666667 0.96502283729648 18.998 > 6 71 F 0.07079935248087 0.75000000000000 0.96502283729648 18.998 > 6 72 F 0.57079935248087 0.75000000000000 0.96502283729648 18.998 > 6 73 F 0.23555102599746 0.25000000000000 0.41588633950074 18.998 > 7 74 F 0.73555102599746 0.25000000000000 0.41588633950074 18.998 > 7 75 F 0.23555102599746 0.58333333333333 0.41588633950074 18.998 > 7 76 F 0.73555102599746 0.58333333333333 0.41588633950074 18.998 > 7 77 F 0.23555102599746 0.91666666666667 0.41588633950074 18.998 > 7 78 F 0.73555102599746 0.91666666666667 0.41588633950074 18.998 > 7 79 F 0.23555102599746 0.25000000000000 0.91588633950074 18.998 > 7 80 F 0.73555102599746 0.25000000000000 0.91588633950074 18.998 > 7 81 F 0.23555102599746 0.58333333333333 0.91588633950074 18.998 > 7 82 F 0.73555102599746 0.58333333333333 0.91588633950074 18.998 > 7 83 F 0.23555102599746 0.91666666666667 0.91588633950074 18.998 > 7 84 F 0.73555102599746 0.91666666666667 0.91588633950074 18.998 > 7 85 F 0.42920064751913 0.25000000000000 0.03497716270352 18.998 > 8 86 F 0.92920064751913 0.25000000000000 0.03497716270352 18.998 > 8 87 F 0.42920064751913 0.58333333333333 0.03497716270352 18.998 > 8 88 F 0.92920064751913 0.58333333333333 0.03497716270352 18.998 > 8 89 F 0.42920064751913 0.91666666666667 0.03497716270352 18.998 > 8 90 F 0.92920064751913 0.91666666666667 0.03497716270352 18.998 > 8 91 F 0.42920064751913 0.25000000000000 0.53497716270352 18.998 > 8 92 F 0.92920064751913 0.25000000000000 0.53497716270352 18.998 > 8 93 F 0.42920064751913 0.58333333333333 0.53497716270352 18.998 > 8 94 F 0.92920064751913 0.58333333333333 0.53497716270352 18.998 > 8 95 F 0.42920064751913 0.91666666666667 0.53497716270352 18.998 > 8 96 F 0.92920064751913 0.91666666666667 0.53497716270352 18.998 > 8 97 F 0.48555102599746 0.25000000000000 0.33411366049926 18.998 > 9 98 F 0.98555102599746 0.25000000000000 0.33411366049926 18.998 > 9 99 F 0.48555102599746 0.58333333333333 0.33411366049926 18.998 > 9 100 F 0.98555102599746 0.58333333333333 0.33411366049926 18.998 > 9 101 F 0.48555102599746 0.91666666666667 0.33411366049926 18.998 > 9 102 F 0.98555102599746 0.91666666666667 0.33411366049926 18.998 > 9 103 F 0.48555102599746 0.25000000000000 0.83411366049926 18.998 > 9 104 F 0.98555102599746 0.25000000000000 0.83411366049926 18.998 > 9 105 F 0.48555102599746 0.58333333333333 0.83411366049926 18.998 > 9 106 F 0.98555102599746 0.58333333333333 0.83411366049926 18.998 > 9 107 F 0.48555102599746 0.91666666666667 0.83411366049926 18.998 > 9 108 F 0.98555102599746 0.91666666666667 0.83411366049926 18.998 > 9 109 F 0.17920064751913 0.25000000000000 0.21502283729648 18.998 > 10 110 F 0.67920064751913 0.25000000000000 0.21502283729648 18.998 > 10 111 F 0.17920064751913 0.58333333333333 0.21502283729648 18.998 > 10 112 F 0.67920064751913 0.58333333333333 0.21502283729648 18.998 > 10 113 F 0.17920064751913 0.91666666666667 0.21502283729648 18.998 > 10 114 F 0.67920064751913 0.91666666666667 0.21502283729648 18.998 > 10 115 F 0.17920064751913 0.25000000000000 0.71502283729648 18.998 > 10 116 F 0.67920064751913 0.25000000000000 0.71502283729648 18.998 > 10 117 F 0.17920064751913 0.58333333333333 0.71502283729648 18.998 > 10 118 F 0.67920064751913 0.58333333333333 0.71502283729648 18.998 > 10 119 F 0.17920064751913 0.91666666666667 0.71502283729648 18.998 > 10 120 F 0.67920064751913 0.91666666666667 0.71502283729648 18.998 > 10 121 F 0.32079935248087 0.08333333333333 0.28497716270352 18.998 > 11 122 F 0.82079935248087 0.08333333333333 0.28497716270352 18.998 > 11 123 F 0.32079935248087 0.41666666666667 0.28497716270352 18.998 > 11 124 F 0.82079935248087 0.41666666666667 0.28497716270352 18.998 > 11 125 F 0.32079935248087 0.75000000000000 0.28497716270352 18.998 > 11 126 F 0.82079935248087 0.75000000000000 0.28497716270352 18.998 > 11 127 F 0.32079935248087 0.08333333333333 0.78497716270352 18.998 > 11 128 F 0.82079935248087 0.08333333333333 0.78497716270352 18.998 > 11 129 F 0.32079935248087 0.41666666666667 0.78497716270352 18.998 > 11 130 F 0.82079935248087 0.41666666666667 0.78497716270352 18.998 > 11 131 F 0.32079935248087 0.75000000000000 0.78497716270352 18.998 > 11 132 F 0.82079935248087 0.75000000000000 0.78497716270352 18.998 > 11 133 F 0.01444897400254 0.08333333333333 0.16588633950074 18.998 > 12 134 F 0.51444897400254 0.08333333333333 0.16588633950074 18.998 > 12 135 F 0.01444897400254 0.41666666666667 0.16588633950074 18.998 > 12 136 F 0.51444897400254 0.41666666666667 0.16588633950074 18.998 > 12 137 F 0.01444897400254 0.75000000000000 0.16588633950074 18.998 > 12 138 F 0.51444897400254 0.75000000000000 0.16588633950074 18.998 > 12 139 F 0.01444897400254 0.08333333333333 0.66588633950074 18.998 > 12 140 F 0.51444897400254 0.08333333333333 0.66588633950074 18.998 > 12 141 F 0.01444897400254 0.41666666666667 0.66588633950074 18.998 > 12 142 F 0.51444897400254 0.41666666666667 0.66588633950074 18.998 > 12 143 F 0.01444897400254 0.75000000000000 0.66588633950074 18.998 > 12 144 F 0.51444897400254 0.75000000000000 0.66588633950074 18.998 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5963245 0.0000000 0.0000000 0.0000000 2.5918181 0.0000000 0.0000000 0.0000000 2.6086558 -------------------------- Born effective charges -------------------------- 1 Ba 2.5838969 0.0000000 -0.0870424 0.0000000 2.6064526 0.0000000 -0.1091604 0.0000000 2.6839965 2 Ba 2.5838969 0.0000000 0.0870424 0.0000000 2.6064526 0.0000000 0.1091604 0.0000000 2.6839965 3 Ba 2.5838969 0.0000000 -0.0870424 0.0000000 2.6064526 0.0000000 -0.1091604 0.0000000 2.6839965 4 Ba 2.5838969 0.0000000 0.0870424 0.0000000 2.6064526 0.0000000 0.1091604 0.0000000 2.6839965 5 F -1.3200763 0.0000000 0.0134405 0.0000000 -1.3459284 0.0000000 -0.0113424 0.0000000 -1.2381139 6 F -1.2638205 0.0000000 -0.0819081 0.0000000 -1.2605242 0.0000000 -0.0831030 0.0000000 -1.4458826 7 F -1.3200763 0.0000000 0.0134405 0.0000000 -1.3459284 0.0000000 -0.0113424 0.0000000 -1.2381139 8 F -1.2638205 0.0000000 -0.0819081 0.0000000 -1.2605242 0.0000000 -0.0831030 0.0000000 -1.4458826 9 F -1.3200763 0.0000000 -0.0134405 0.0000000 -1.3459284 0.0000000 0.0113424 0.0000000 -1.2381139 10 F -1.2638205 0.0000000 0.0819081 0.0000000 -1.2605242 0.0000000 0.0831030 0.0000000 -1.4458826 11 F -1.2638205 0.0000000 0.0819081 0.0000000 -1.2605242 0.0000000 0.0831030 0.0000000 -1.4458826 12 F -1.3200763 0.0000000 -0.0134405 0.0000000 -1.3459284 0.0000000 0.0113424 0.0000000 -1.2381139 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 100 / 240 - Time: 1.753 Solver_block: 200 / 240 - Time: 1.708 Solver_block: 240 / 240 - Time: 0.773 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.433 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:08:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:08:41]------------------------- 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 6.677580770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.031612510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.914089959999999 Atomic positions (fractional): 1 Ba 0.74944312043593 0.75000000000000 0.38454412527877 137.327 2 Ba 0.75055687956407 0.25000000000000 0.88454412527877 137.327 3 Ba 0.25055687956407 0.25000000000000 0.61545587472123 137.327 4 Ba 0.24944312043593 0.75000000000000 0.11545587472123 137.327 5 F 0.52889794800509 0.25000000000000 0.16822732099851 18.998 6 F 0.14159870496174 0.25000000000000 0.93004567459297 18.998 7 F 0.47110205199491 0.75000000000000 0.83177267900149 18.998 8 F 0.85840129503826 0.75000000000000 0.06995432540703 18.998 9 F 0.97110205199491 0.75000000000000 0.66822732099851 18.998 10 F 0.35840129503826 0.75000000000000 0.43004567459297 18.998 11 F 0.64159870496174 0.25000000000000 0.56995432540703 18.998 12 F 0.02889794800509 0.25000000000000 0.33177267900149 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.355161539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094837530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.828179919999998 Atomic positions (fractional): 1 Ba 0.37472156021796 0.25000000000000 0.19227206263939 137.327 > 1 2 Ba 0.87472156021796 0.25000000000000 0.19227206263939 137.327 > 1 3 Ba 0.37472156021796 0.58333333333333 0.19227206263939 137.327 > 1 4 Ba 0.87472156021796 0.58333333333333 0.19227206263939 137.327 > 1 5 Ba 0.37472156021796 0.91666666666667 0.19227206263939 137.327 > 1 6 Ba 0.87472156021796 0.91666666666667 0.19227206263939 137.327 > 1 7 Ba 0.37472156021796 0.25000000000000 0.69227206263939 137.327 > 1 8 Ba 0.87472156021796 0.25000000000000 0.69227206263939 137.327 > 1 9 Ba 0.37472156021796 0.58333333333333 0.69227206263939 137.327 > 1 10 Ba 0.87472156021796 0.58333333333333 0.69227206263939 137.327 > 1 11 Ba 0.37472156021796 0.91666666666667 0.69227206263939 137.327 > 1 12 Ba 0.87472156021796 0.91666666666667 0.69227206263939 137.327 > 1 13 Ba 0.37527843978204 0.08333333333333 0.44227206263939 137.327 > 13 14 Ba 0.87527843978204 0.08333333333333 0.44227206263939 137.327 > 13 15 Ba 0.37527843978204 0.41666666666667 0.44227206263939 137.327 > 13 16 Ba 0.87527843978204 0.41666666666667 0.44227206263939 137.327 > 13 17 Ba 0.37527843978204 0.75000000000000 0.44227206263939 137.327 > 13 18 Ba 0.87527843978204 0.75000000000000 0.44227206263939 137.327 > 13 19 Ba 0.37527843978204 0.08333333333333 0.94227206263939 137.327 > 13 20 Ba 0.87527843978204 0.08333333333333 0.94227206263939 137.327 > 13 21 Ba 0.37527843978204 0.41666666666667 0.94227206263939 137.327 > 13 22 Ba 0.87527843978204 0.41666666666667 0.94227206263939 137.327 > 13 23 Ba 0.37527843978204 0.75000000000000 0.94227206263939 137.327 > 13 24 Ba 0.87527843978204 0.75000000000000 0.94227206263939 137.327 > 13 25 Ba 0.12527843978204 0.08333333333333 0.30772793736061 137.327 > 25 26 Ba 0.62527843978204 0.08333333333333 0.30772793736061 137.327 > 25 27 Ba 0.12527843978204 0.41666666666667 0.30772793736061 137.327 > 25 28 Ba 0.62527843978204 0.41666666666667 0.30772793736061 137.327 > 25 29 Ba 0.12527843978204 0.75000000000000 0.30772793736061 137.327 > 25 30 Ba 0.62527843978204 0.75000000000000 0.30772793736061 137.327 > 25 31 Ba 0.12527843978204 0.08333333333333 0.80772793736061 137.327 > 25 32 Ba 0.62527843978204 0.08333333333333 0.80772793736061 137.327 > 25 33 Ba 0.12527843978204 0.41666666666667 0.80772793736061 137.327 > 25 34 Ba 0.62527843978204 0.41666666666667 0.80772793736061 137.327 > 25 35 Ba 0.12527843978204 0.75000000000000 0.80772793736061 137.327 > 25 36 Ba 0.62527843978204 0.75000000000000 0.80772793736061 137.327 > 25 37 Ba 0.12472156021797 0.25000000000000 0.05772793736062 137.327 > 37 38 Ba 0.62472156021796 0.25000000000000 0.05772793736062 137.327 > 37 39 Ba 0.12472156021797 0.58333333333333 0.05772793736062 137.327 > 37 40 Ba 0.62472156021796 0.58333333333333 0.05772793736062 137.327 > 37 41 Ba 0.12472156021797 0.91666666666667 0.05772793736062 137.327 > 37 42 Ba 0.62472156021796 0.91666666666667 0.05772793736062 137.327 > 37 43 Ba 0.12472156021797 0.25000000000000 0.55772793736061 137.327 > 37 44 Ba 0.62472156021796 0.25000000000000 0.55772793736061 137.327 > 37 45 Ba 0.12472156021797 0.58333333333333 0.55772793736061 137.327 > 37 46 Ba 0.62472156021796 0.58333333333333 0.55772793736061 137.327 > 37 47 Ba 0.12472156021797 0.91666666666667 0.55772793736061 137.327 > 37 48 Ba 0.62472156021796 0.91666666666667 0.55772793736061 137.327 > 37 49 F 0.26444897400254 0.08333333333333 0.08411366049926 18.998 > 49 50 F 0.76444897400254 0.08333333333333 0.08411366049926 18.998 > 49 51 F 0.26444897400254 0.41666666666667 0.08411366049926 18.998 > 49 52 F 0.76444897400254 0.41666666666667 0.08411366049926 18.998 > 49 53 F 0.26444897400254 0.75000000000000 0.08411366049926 18.998 > 49 54 F 0.76444897400254 0.75000000000000 0.08411366049926 18.998 > 49 55 F 0.26444897400254 0.08333333333333 0.58411366049926 18.998 > 49 56 F 0.76444897400254 0.08333333333333 0.58411366049926 18.998 > 49 57 F 0.26444897400254 0.41666666666667 0.58411366049926 18.998 > 49 58 F 0.76444897400254 0.41666666666667 0.58411366049926 18.998 > 49 59 F 0.26444897400254 0.75000000000000 0.58411366049926 18.998 > 49 60 F 0.76444897400254 0.75000000000000 0.58411366049926 18.998 > 49 61 F 0.07079935248087 0.08333333333333 0.46502283729648 18.998 > 61 62 F 0.57079935248087 0.08333333333333 0.46502283729648 18.998 > 61 63 F 0.07079935248087 0.41666666666667 0.46502283729648 18.998 > 61 64 F 0.57079935248087 0.41666666666667 0.46502283729648 18.998 > 61 65 F 0.07079935248087 0.75000000000000 0.46502283729648 18.998 > 61 66 F 0.57079935248087 0.75000000000000 0.46502283729648 18.998 > 61 67 F 0.07079935248087 0.08333333333333 0.96502283729648 18.998 > 61 68 F 0.57079935248087 0.08333333333333 0.96502283729648 18.998 > 61 69 F 0.07079935248087 0.41666666666667 0.96502283729648 18.998 > 61 70 F 0.57079935248087 0.41666666666667 0.96502283729648 18.998 > 61 71 F 0.07079935248087 0.75000000000000 0.96502283729648 18.998 > 61 72 F 0.57079935248087 0.75000000000000 0.96502283729648 18.998 > 61 73 F 0.23555102599746 0.25000000000000 0.41588633950074 18.998 > 73 74 F 0.73555102599746 0.25000000000000 0.41588633950074 18.998 > 73 75 F 0.23555102599746 0.58333333333333 0.41588633950074 18.998 > 73 76 F 0.73555102599746 0.58333333333333 0.41588633950074 18.998 > 73 77 F 0.23555102599746 0.91666666666667 0.41588633950074 18.998 > 73 78 F 0.73555102599746 0.91666666666667 0.41588633950074 18.998 > 73 79 F 0.23555102599746 0.25000000000000 0.91588633950074 18.998 > 73 80 F 0.73555102599746 0.25000000000000 0.91588633950074 18.998 > 73 81 F 0.23555102599746 0.58333333333333 0.91588633950074 18.998 > 73 82 F 0.73555102599746 0.58333333333333 0.91588633950074 18.998 > 73 83 F 0.23555102599746 0.91666666666667 0.91588633950074 18.998 > 73 84 F 0.73555102599746 0.91666666666667 0.91588633950074 18.998 > 73 85 F 0.42920064751913 0.25000000000000 0.03497716270352 18.998 > 85 86 F 0.92920064751913 0.25000000000000 0.03497716270352 18.998 > 85 87 F 0.42920064751913 0.58333333333333 0.03497716270352 18.998 > 85 88 F 0.92920064751913 0.58333333333333 0.03497716270352 18.998 > 85 89 F 0.42920064751913 0.91666666666667 0.03497716270352 18.998 > 85 90 F 0.92920064751913 0.91666666666667 0.03497716270352 18.998 > 85 91 F 0.42920064751913 0.25000000000000 0.53497716270352 18.998 > 85 92 F 0.92920064751913 0.25000000000000 0.53497716270352 18.998 > 85 93 F 0.42920064751913 0.58333333333333 0.53497716270352 18.998 > 85 94 F 0.92920064751913 0.58333333333333 0.53497716270352 18.998 > 85 95 F 0.42920064751913 0.91666666666667 0.53497716270352 18.998 > 85 96 F 0.92920064751913 0.91666666666667 0.53497716270352 18.998 > 85 97 F 0.48555102599746 0.25000000000000 0.33411366049926 18.998 > 97 98 F 0.98555102599746 0.25000000000000 0.33411366049926 18.998 > 97 99 F 0.48555102599746 0.58333333333333 0.33411366049926 18.998 > 97 100 F 0.98555102599746 0.58333333333333 0.33411366049926 18.998 > 97 101 F 0.48555102599746 0.91666666666667 0.33411366049926 18.998 > 97 102 F 0.98555102599746 0.91666666666667 0.33411366049926 18.998 > 97 103 F 0.48555102599746 0.25000000000000 0.83411366049926 18.998 > 97 104 F 0.98555102599746 0.25000000000000 0.83411366049926 18.998 > 97 105 F 0.48555102599746 0.58333333333333 0.83411366049926 18.998 > 97 106 F 0.98555102599746 0.58333333333333 0.83411366049926 18.998 > 97 107 F 0.48555102599746 0.91666666666667 0.83411366049926 18.998 > 97 108 F 0.98555102599746 0.91666666666667 0.83411366049926 18.998 > 97 109 F 0.17920064751913 0.25000000000000 0.21502283729648 18.998 > 109 110 F 0.67920064751913 0.25000000000000 0.21502283729648 18.998 > 109 111 F 0.17920064751913 0.58333333333333 0.21502283729648 18.998 > 109 112 F 0.67920064751913 0.58333333333333 0.21502283729648 18.998 > 109 113 F 0.17920064751913 0.91666666666667 0.21502283729648 18.998 > 109 114 F 0.67920064751913 0.91666666666667 0.21502283729648 18.998 > 109 115 F 0.17920064751913 0.25000000000000 0.71502283729648 18.998 > 109 116 F 0.67920064751913 0.25000000000000 0.71502283729648 18.998 > 109 117 F 0.17920064751913 0.58333333333333 0.71502283729648 18.998 > 109 118 F 0.67920064751913 0.58333333333333 0.71502283729648 18.998 > 109 119 F 0.17920064751913 0.91666666666667 0.71502283729648 18.998 > 109 120 F 0.67920064751913 0.91666666666667 0.71502283729648 18.998 > 109 121 F 0.32079935248087 0.08333333333333 0.28497716270352 18.998 > 121 122 F 0.82079935248087 0.08333333333333 0.28497716270352 18.998 > 121 123 F 0.32079935248087 0.41666666666667 0.28497716270352 18.998 > 121 124 F 0.82079935248087 0.41666666666667 0.28497716270352 18.998 > 121 125 F 0.32079935248087 0.75000000000000 0.28497716270352 18.998 > 121 126 F 0.82079935248087 0.75000000000000 0.28497716270352 18.998 > 121 127 F 0.32079935248087 0.08333333333333 0.78497716270352 18.998 > 121 128 F 0.82079935248087 0.08333333333333 0.78497716270352 18.998 > 121 129 F 0.32079935248087 0.41666666666667 0.78497716270352 18.998 > 121 130 F 0.82079935248087 0.41666666666667 0.78497716270352 18.998 > 121 131 F 0.32079935248087 0.75000000000000 0.78497716270352 18.998 > 121 132 F 0.82079935248087 0.75000000000000 0.78497716270352 18.998 > 121 133 F 0.01444897400254 0.08333333333333 0.16588633950074 18.998 > 133 134 F 0.51444897400254 0.08333333333333 0.16588633950074 18.998 > 133 135 F 0.01444897400254 0.41666666666667 0.16588633950074 18.998 > 133 136 F 0.51444897400254 0.41666666666667 0.16588633950074 18.998 > 133 137 F 0.01444897400254 0.75000000000000 0.16588633950074 18.998 > 133 138 F 0.51444897400254 0.75000000000000 0.16588633950074 18.998 > 133 139 F 0.01444897400254 0.08333333333333 0.66588633950074 18.998 > 133 140 F 0.51444897400254 0.08333333333333 0.66588633950074 18.998 > 133 141 F 0.01444897400254 0.41666666666667 0.66588633950074 18.998 > 133 142 F 0.51444897400254 0.41666666666667 0.66588633950074 18.998 > 133 143 F 0.01444897400254 0.75000000000000 0.66588633950074 18.998 > 133 144 F 0.51444897400254 0.75000000000000 0.66588633950074 18.998 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5963245 0.0000000 0.0000000 0.0000000 2.5918181 0.0000000 0.0000000 0.0000000 2.6086558 -------------------------- Born effective charges -------------------------- 1 Ba 2.5838969 0.0000000 -0.0870424 0.0000000 2.6064526 0.0000000 -0.1091604 0.0000000 2.6839965 2 Ba 2.5838969 0.0000000 0.0870424 0.0000000 2.6064526 0.0000000 0.1091604 0.0000000 2.6839965 3 Ba 2.5838969 0.0000000 -0.0870424 0.0000000 2.6064526 0.0000000 -0.1091604 0.0000000 2.6839965 4 Ba 2.5838969 0.0000000 0.0870424 0.0000000 2.6064526 0.0000000 0.1091604 0.0000000 2.6839965 5 F -1.3200763 0.0000000 0.0134405 0.0000000 -1.3459284 0.0000000 -0.0113424 0.0000000 -1.2381139 6 F -1.2638205 0.0000000 -0.0819081 0.0000000 -1.2605242 0.0000000 -0.0831030 0.0000000 -1.4458826 7 F -1.3200763 0.0000000 0.0134405 0.0000000 -1.3459284 0.0000000 -0.0113424 0.0000000 -1.2381139 8 F -1.2638205 0.0000000 -0.0819081 0.0000000 -1.2605242 0.0000000 -0.0831030 0.0000000 -1.4458826 9 F -1.3200763 0.0000000 -0.0134405 0.0000000 -1.3459284 0.0000000 0.0113424 0.0000000 -1.2381139 10 F -1.2638205 0.0000000 0.0819081 0.0000000 -1.2605242 0.0000000 0.0831030 0.0000000 -1.4458826 11 F -1.2638205 0.0000000 0.0819081 0.0000000 -1.2605242 0.0000000 0.0831030 0.0000000 -1.4458826 12 F -1.3200763 0.0000000 -0.0134405 0.0000000 -1.3459284 0.0000000 0.0113424 0.0000000 -1.2381139 ---------------------------------------------------------------------------- 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[ 61, 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 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:08:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:08:58]------------------------- 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 6.677580770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.031612510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.914089959999999 Atomic positions (fractional): 1 Ba 0.74944312043593 0.75000000000000 0.38454412527877 137.327 2 Ba 0.75055687956407 0.25000000000000 0.88454412527877 137.327 3 Ba 0.25055687956407 0.25000000000000 0.61545587472123 137.327 4 Ba 0.24944312043593 0.75000000000000 0.11545587472123 137.327 5 F 0.52889794800509 0.25000000000000 0.16822732099851 18.998 6 F 0.14159870496174 0.25000000000000 0.93004567459297 18.998 7 F 0.47110205199491 0.75000000000000 0.83177267900149 18.998 8 F 0.85840129503826 0.75000000000000 0.06995432540703 18.998 9 F 0.97110205199491 0.75000000000000 0.66822732099851 18.998 10 F 0.35840129503826 0.75000000000000 0.43004567459297 18.998 11 F 0.64159870496174 0.25000000000000 0.56995432540703 18.998 12 F 0.02889794800509 0.25000000000000 0.33177267900149 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.355161539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094837530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.828179919999998 Atomic positions (fractional): 1 Ba 0.37472156021796 0.25000000000000 0.19227206263939 137.327 > 1 2 Ba 0.87472156021796 0.25000000000000 0.19227206263939 137.327 > 1 3 Ba 0.37472156021796 0.58333333333333 0.19227206263939 137.327 > 1 4 Ba 0.87472156021796 0.58333333333333 0.19227206263939 137.327 > 1 5 Ba 0.37472156021796 0.91666666666667 0.19227206263939 137.327 > 1 6 Ba 0.87472156021796 0.91666666666667 0.19227206263939 137.327 > 1 7 Ba 0.37472156021796 0.25000000000000 0.69227206263939 137.327 > 1 8 Ba 0.87472156021796 0.25000000000000 0.69227206263939 137.327 > 1 9 Ba 0.37472156021796 0.58333333333333 0.69227206263939 137.327 > 1 10 Ba 0.87472156021796 0.58333333333333 0.69227206263939 137.327 > 1 11 Ba 0.37472156021796 0.91666666666667 0.69227206263939 137.327 > 1 12 Ba 0.87472156021796 0.91666666666667 0.69227206263939 137.327 > 1 13 Ba 0.37527843978204 0.08333333333333 0.44227206263939 137.327 > 13 14 Ba 0.87527843978204 0.08333333333333 0.44227206263939 137.327 > 13 15 Ba 0.37527843978204 0.41666666666667 0.44227206263939 137.327 > 13 16 Ba 0.87527843978204 0.41666666666667 0.44227206263939 137.327 > 13 17 Ba 0.37527843978204 0.75000000000000 0.44227206263939 137.327 > 13 18 Ba 0.87527843978204 0.75000000000000 0.44227206263939 137.327 > 13 19 Ba 0.37527843978204 0.08333333333333 0.94227206263939 137.327 > 13 20 Ba 0.87527843978204 0.08333333333333 0.94227206263939 137.327 > 13 21 Ba 0.37527843978204 0.41666666666667 0.94227206263939 137.327 > 13 22 Ba 0.87527843978204 0.41666666666667 0.94227206263939 137.327 > 13 23 Ba 0.37527843978204 0.75000000000000 0.94227206263939 137.327 > 13 24 Ba 0.87527843978204 0.75000000000000 0.94227206263939 137.327 > 13 25 Ba 0.12527843978204 0.08333333333333 0.30772793736061 137.327 > 25 26 Ba 0.62527843978204 0.08333333333333 0.30772793736061 137.327 > 25 27 Ba 0.12527843978204 0.41666666666667 0.30772793736061 137.327 > 25 28 Ba 0.62527843978204 0.41666666666667 0.30772793736061 137.327 > 25 29 Ba 0.12527843978204 0.75000000000000 0.30772793736061 137.327 > 25 30 Ba 0.62527843978204 0.75000000000000 0.30772793736061 137.327 > 25 31 Ba 0.12527843978204 0.08333333333333 0.80772793736061 137.327 > 25 32 Ba 0.62527843978204 0.08333333333333 0.80772793736061 137.327 > 25 33 Ba 0.12527843978204 0.41666666666667 0.80772793736061 137.327 > 25 34 Ba 0.62527843978204 0.41666666666667 0.80772793736061 137.327 > 25 35 Ba 0.12527843978204 0.75000000000000 0.80772793736061 137.327 > 25 36 Ba 0.62527843978204 0.75000000000000 0.80772793736061 137.327 > 25 37 Ba 0.12472156021797 0.25000000000000 0.05772793736062 137.327 > 37 38 Ba 0.62472156021796 0.25000000000000 0.05772793736062 137.327 > 37 39 Ba 0.12472156021797 0.58333333333333 0.05772793736062 137.327 > 37 40 Ba 0.62472156021796 0.58333333333333 0.05772793736062 137.327 > 37 41 Ba 0.12472156021797 0.91666666666667 0.05772793736062 137.327 > 37 42 Ba 0.62472156021796 0.91666666666667 0.05772793736062 137.327 > 37 43 Ba 0.12472156021797 0.25000000000000 0.55772793736061 137.327 > 37 44 Ba 0.62472156021796 0.25000000000000 0.55772793736061 137.327 > 37 45 Ba 0.12472156021797 0.58333333333333 0.55772793736061 137.327 > 37 46 Ba 0.62472156021796 0.58333333333333 0.55772793736061 137.327 > 37 47 Ba 0.12472156021797 0.91666666666667 0.55772793736061 137.327 > 37 48 Ba 0.62472156021796 0.91666666666667 0.55772793736061 137.327 > 37 49 F 0.26444897400254 0.08333333333333 0.08411366049926 18.998 > 49 50 F 0.76444897400254 0.08333333333333 0.08411366049926 18.998 > 49 51 F 0.26444897400254 0.41666666666667 0.08411366049926 18.998 > 49 52 F 0.76444897400254 0.41666666666667 0.08411366049926 18.998 > 49 53 F 0.26444897400254 0.75000000000000 0.08411366049926 18.998 > 49 54 F 0.76444897400254 0.75000000000000 0.08411366049926 18.998 > 49 55 F 0.26444897400254 0.08333333333333 0.58411366049926 18.998 > 49 56 F 0.76444897400254 0.08333333333333 0.58411366049926 18.998 > 49 57 F 0.26444897400254 0.41666666666667 0.58411366049926 18.998 > 49 58 F 0.76444897400254 0.41666666666667 0.58411366049926 18.998 > 49 59 F 0.26444897400254 0.75000000000000 0.58411366049926 18.998 > 49 60 F 0.76444897400254 0.75000000000000 0.58411366049926 18.998 > 49 61 F 0.07079935248087 0.08333333333333 0.46502283729648 18.998 > 61 62 F 0.57079935248087 0.08333333333333 0.46502283729648 18.998 > 61 63 F 0.07079935248087 0.41666666666667 0.46502283729648 18.998 > 61 64 F 0.57079935248087 0.41666666666667 0.46502283729648 18.998 > 61 65 F 0.07079935248087 0.75000000000000 0.46502283729648 18.998 > 61 66 F 0.57079935248087 0.75000000000000 0.46502283729648 18.998 > 61 67 F 0.07079935248087 0.08333333333333 0.96502283729648 18.998 > 61 68 F 0.57079935248087 0.08333333333333 0.96502283729648 18.998 > 61 69 F 0.07079935248087 0.41666666666667 0.96502283729648 18.998 > 61 70 F 0.57079935248087 0.41666666666667 0.96502283729648 18.998 > 61 71 F 0.07079935248087 0.75000000000000 0.96502283729648 18.998 > 61 72 F 0.57079935248087 0.75000000000000 0.96502283729648 18.998 > 61 73 F 0.23555102599746 0.25000000000000 0.41588633950074 18.998 > 73 74 F 0.73555102599746 0.25000000000000 0.41588633950074 18.998 > 73 75 F 0.23555102599746 0.58333333333333 0.41588633950074 18.998 > 73 76 F 0.73555102599746 0.58333333333333 0.41588633950074 18.998 > 73 77 F 0.23555102599746 0.91666666666667 0.41588633950074 18.998 > 73 78 F 0.73555102599746 0.91666666666667 0.41588633950074 18.998 > 73 79 F 0.23555102599746 0.25000000000000 0.91588633950074 18.998 > 73 80 F 0.73555102599746 0.25000000000000 0.91588633950074 18.998 > 73 81 F 0.23555102599746 0.58333333333333 0.91588633950074 18.998 > 73 82 F 0.73555102599746 0.58333333333333 0.91588633950074 18.998 > 73 83 F 0.23555102599746 0.91666666666667 0.91588633950074 18.998 > 73 84 F 0.73555102599746 0.91666666666667 0.91588633950074 18.998 > 73 85 F 0.42920064751913 0.25000000000000 0.03497716270352 18.998 > 85 86 F 0.92920064751913 0.25000000000000 0.03497716270352 18.998 > 85 87 F 0.42920064751913 0.58333333333333 0.03497716270352 18.998 > 85 88 F 0.92920064751913 0.58333333333333 0.03497716270352 18.998 > 85 89 F 0.42920064751913 0.91666666666667 0.03497716270352 18.998 > 85 90 F 0.92920064751913 0.91666666666667 0.03497716270352 18.998 > 85 91 F 0.42920064751913 0.25000000000000 0.53497716270352 18.998 > 85 92 F 0.92920064751913 0.25000000000000 0.53497716270352 18.998 > 85 93 F 0.42920064751913 0.58333333333333 0.53497716270352 18.998 > 85 94 F 0.92920064751913 0.58333333333333 0.53497716270352 18.998 > 85 95 F 0.42920064751913 0.91666666666667 0.53497716270352 18.998 > 85 96 F 0.92920064751913 0.91666666666667 0.53497716270352 18.998 > 85 97 F 0.48555102599746 0.25000000000000 0.33411366049926 18.998 > 97 98 F 0.98555102599746 0.25000000000000 0.33411366049926 18.998 > 97 99 F 0.48555102599746 0.58333333333333 0.33411366049926 18.998 > 97 100 F 0.98555102599746 0.58333333333333 0.33411366049926 18.998 > 97 101 F 0.48555102599746 0.91666666666667 0.33411366049926 18.998 > 97 102 F 0.98555102599746 0.91666666666667 0.33411366049926 18.998 > 97 103 F 0.48555102599746 0.25000000000000 0.83411366049926 18.998 > 97 104 F 0.98555102599746 0.25000000000000 0.83411366049926 18.998 > 97 105 F 0.48555102599746 0.58333333333333 0.83411366049926 18.998 > 97 106 F 0.98555102599746 0.58333333333333 0.83411366049926 18.998 > 97 107 F 0.48555102599746 0.91666666666667 0.83411366049926 18.998 > 97 108 F 0.98555102599746 0.91666666666667 0.83411366049926 18.998 > 97 109 F 0.17920064751913 0.25000000000000 0.21502283729648 18.998 > 109 110 F 0.67920064751913 0.25000000000000 0.21502283729648 18.998 > 109 111 F 0.17920064751913 0.58333333333333 0.21502283729648 18.998 > 109 112 F 0.67920064751913 0.58333333333333 0.21502283729648 18.998 > 109 113 F 0.17920064751913 0.91666666666667 0.21502283729648 18.998 > 109 114 F 0.67920064751913 0.91666666666667 0.21502283729648 18.998 > 109 115 F 0.17920064751913 0.25000000000000 0.71502283729648 18.998 > 109 116 F 0.67920064751913 0.25000000000000 0.71502283729648 18.998 > 109 117 F 0.17920064751913 0.58333333333333 0.71502283729648 18.998 > 109 118 F 0.67920064751913 0.58333333333333 0.71502283729648 18.998 > 109 119 F 0.17920064751913 0.91666666666667 0.71502283729648 18.998 > 109 120 F 0.67920064751913 0.91666666666667 0.71502283729648 18.998 > 109 121 F 0.32079935248087 0.08333333333333 0.28497716270352 18.998 > 121 122 F 0.82079935248087 0.08333333333333 0.28497716270352 18.998 > 121 123 F 0.32079935248087 0.41666666666667 0.28497716270352 18.998 > 121 124 F 0.82079935248087 0.41666666666667 0.28497716270352 18.998 > 121 125 F 0.32079935248087 0.75000000000000 0.28497716270352 18.998 > 121 126 F 0.82079935248087 0.75000000000000 0.28497716270352 18.998 > 121 127 F 0.32079935248087 0.08333333333333 0.78497716270352 18.998 > 121 128 F 0.82079935248087 0.08333333333333 0.78497716270352 18.998 > 121 129 F 0.32079935248087 0.41666666666667 0.78497716270352 18.998 > 121 130 F 0.82079935248087 0.41666666666667 0.78497716270352 18.998 > 121 131 F 0.32079935248087 0.75000000000000 0.78497716270352 18.998 > 121 132 F 0.82079935248087 0.75000000000000 0.78497716270352 18.998 > 121 133 F 0.01444897400254 0.08333333333333 0.16588633950074 18.998 > 133 134 F 0.51444897400254 0.08333333333333 0.16588633950074 18.998 > 133 135 F 0.01444897400254 0.41666666666667 0.16588633950074 18.998 > 133 136 F 0.51444897400254 0.41666666666667 0.16588633950074 18.998 > 133 137 F 0.01444897400254 0.75000000000000 0.16588633950074 18.998 > 133 138 F 0.51444897400254 0.75000000000000 0.16588633950074 18.998 > 133 139 F 0.01444897400254 0.08333333333333 0.66588633950074 18.998 > 133 140 F 0.51444897400254 0.08333333333333 0.66588633950074 18.998 > 133 141 F 0.01444897400254 0.41666666666667 0.66588633950074 18.998 > 133 142 F 0.51444897400254 0.41666666666667 0.66588633950074 18.998 > 133 143 F 0.01444897400254 0.75000000000000 0.66588633950074 18.998 > 133 144 F 0.51444897400254 0.75000000000000 0.66588633950074 18.998 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5963245 0.0000000 0.0000000 0.0000000 2.5918181 0.0000000 0.0000000 0.0000000 2.6086558 -------------------------- Born effective charges -------------------------- 1 Ba 2.5838969 0.0000000 -0.0870424 0.0000000 2.6064526 0.0000000 -0.1091604 0.0000000 2.6839965 2 Ba 2.5838969 0.0000000 0.0870424 0.0000000 2.6064526 0.0000000 0.1091604 0.0000000 2.6839965 3 Ba 2.5838969 0.0000000 -0.0870424 0.0000000 2.6064526 0.0000000 -0.1091604 0.0000000 2.6839965 4 Ba 2.5838969 0.0000000 0.0870424 0.0000000 2.6064526 0.0000000 0.1091604 0.0000000 2.6839965 5 F -1.3200763 0.0000000 0.0134405 0.0000000 -1.3459284 0.0000000 -0.0113424 0.0000000 -1.2381139 6 F -1.2638205 0.0000000 -0.0819081 0.0000000 -1.2605242 0.0000000 -0.0831030 0.0000000 -1.4458826 7 F -1.3200763 0.0000000 0.0134405 0.0000000 -1.3459284 0.0000000 -0.0113424 0.0000000 -1.2381139 8 F -1.2638205 0.0000000 -0.0819081 0.0000000 -1.2605242 0.0000000 -0.0831030 0.0000000 -1.4458826 9 F -1.3200763 0.0000000 -0.0134405 0.0000000 -1.3459284 0.0000000 0.0113424 0.0000000 -1.2381139 10 F -1.2638205 0.0000000 0.0819081 0.0000000 -1.2605242 0.0000000 0.0831030 0.0000000 -1.4458826 11 F -1.2638205 0.0000000 0.0819081 0.0000000 -1.2605242 0.0000000 0.0831030 0.0000000 -1.4458826 12 F -1.3200763 0.0000000 -0.0134405 0.0000000 -1.3459284 0.0000000 0.0113424 0.0000000 -1.2381139 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 12 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.70, Number of G-points: 303, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.840 ( 0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 7.268 ( 0.000 0.000 0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 7.544 ( 0.000 0.000 0.000) 0.000 7.795 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.061 ( 0.000 0.000 0.000) 0.000 8.241 ( 0.000 0.000 0.000) 0.000 8.884 ( 0.000 0.000 0.000) 0.000 9.442 ( 0.000 0.000 0.000) 0.000 10.086 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 20.118 0.000 0.000) 20.118 0.468 ( 21.452 0.000 0.000) 21.452 0.847 ( 39.050 0.000 0.000) 39.050 1.255 ( 7.267 0.000 0.000) 7.267 1.905 ( -4.185 0.000 0.000) 4.185 2.109 ( -7.719 0.000 0.000) 7.719 2.382 ( -4.717 0.000 0.000) 4.717 2.384 ( -5.593 0.000 0.000) 5.593 2.996 ( -14.052 0.000 0.000) 14.052 3.483 ( 7.787 0.000 0.000) 7.787 3.926 ( -12.425 0.000 0.000) 12.425 4.408 ( 0.544 0.000 0.000) 0.544 4.410 ( 1.802 0.000 0.000) 1.802 4.450 ( -14.018 0.000 0.000) 14.018 4.562 ( -1.094 0.000 0.000) 1.094 4.680 ( 0.996 0.000 0.000) 0.996 4.709 ( 9.765 0.000 0.000) 9.765 5.041 ( -2.757 0.000 0.000) 2.757 5.222 ( -3.921 0.000 0.000) 3.921 5.334 ( -7.993 0.000 0.000) 7.993 5.769 ( 1.049 0.000 0.000) 1.049 5.794 ( 6.370 0.000 0.000) 6.370 6.531 ( 6.068 0.000 0.000) 6.068 6.867 ( 2.139 0.000 0.000) 2.139 7.038 ( 2.106 0.000 0.000) 2.106 7.289 ( 1.909 0.000 0.000) 1.909 7.464 ( -3.344 0.000 0.000) 3.344 7.537 ( -0.665 0.000 0.000) 0.665 7.830 ( 2.832 0.000 0.000) 2.832 8.019 ( -0.065 0.000 0.000) 0.065 8.068 ( 0.699 0.000 0.000) 0.699 8.232 ( -0.848 0.000 0.000) 0.848 8.957 ( 6.435 0.000 0.000) 6.435 9.485 ( 4.023 0.000 0.000) 4.023 9.671 ( -2.436 0.000 0.000) 2.436 10.345 ( -4.079 0.000 0.000) 4.079 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 18.550 0.000 0.000) 18.550 0.908 ( 19.426 0.000 0.000) 19.426 1.459 ( 10.986 0.000 0.000) 10.986 1.651 ( 34.639 0.000 0.000) 34.639 1.774 ( -7.775 0.000 0.000) 7.775 1.891 ( -11.108 0.000 0.000) 11.108 2.235 ( -8.815 0.000 0.000) 8.815 2.247 ( -5.883 0.000 0.000) 5.883 2.693 ( -13.430 0.000 0.000) 13.430 3.613 ( 4.612 0.000 0.000) 4.612 3.621 ( -16.939 0.000 0.000) 16.939 4.093 ( -16.683 0.000 0.000) 16.683 4.425 ( 1.073 0.000 0.000) 1.073 4.477 ( 4.666 0.000 0.000) 4.666 4.530 ( -1.758 0.000 0.000) 1.758 4.714 ( 2.235 0.000 0.000) 2.235 4.870 ( 3.207 0.000 0.000) 3.207 4.962 ( -4.377 0.000 0.000) 4.377 5.119 ( -4.347 0.000 0.000) 4.347 5.197 ( -4.586 0.000 0.000) 4.586 5.800 ( 2.091 0.000 0.000) 2.091 5.889 ( 2.472 0.000 0.000) 2.472 6.689 ( 7.828 0.000 0.000) 7.828 6.910 ( 1.344 0.000 0.000) 1.344 7.100 ( 3.585 0.000 0.000) 3.585 7.346 ( 3.275 0.000 0.000) 3.275 7.378 ( -4.396 0.000 0.000) 4.396 7.515 ( -1.408 0.000 0.000) 1.408 7.897 ( 3.141 0.000 0.000) 3.141 8.014 ( -0.470 0.000 0.000) 0.470 8.090 ( 1.296 0.000 0.000) 1.296 8.204 ( -1.728 0.000 0.000) 1.728 9.133 ( 9.203 0.000 0.000) 9.203 9.595 ( -4.556 0.000 0.000) 4.556 9.612 ( 7.695 0.000 0.000) 7.695 10.219 ( -7.628 0.000 0.000) 7.628 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 15.870 0.000 0.000) 15.870 1.288 ( 15.997 0.000 0.000) 15.997 1.519 ( -10.817 0.000 0.000) 10.817 1.601 ( -13.625 0.000 0.000) 13.625 1.757 ( 11.214 0.000 0.000) 11.214 2.014 ( -11.636 0.000 0.000) 11.636 2.186 ( 1.056 0.000 0.000) 1.056 2.233 ( 5.750 0.000 0.000) 5.750 2.595 ( 16.720 0.000 0.000) 16.720 3.154 ( -26.440 0.000 0.000) 26.440 3.700 ( 4.137 0.000 0.000) 4.137 3.823 ( -8.350 0.000 0.000) 8.350 4.454 ( 1.552 0.000 0.000) 1.552 4.491 ( -1.857 0.000 0.000) 1.857 4.613 ( 7.893 0.000 0.000) 7.893 4.776 ( 3.587 0.000 0.000) 3.587 4.795 ( -8.148 0.000 0.000) 8.148 4.864 ( -4.523 0.000 0.000) 4.523 5.098 ( 1.264 0.000 0.000) 1.264 5.131 ( -1.938 0.000 0.000) 1.938 5.858 ( 2.880 0.000 0.000) 2.880 5.903 ( -1.003 0.000 0.000) 1.003 6.835 ( 5.337 0.000 0.000) 5.337 6.909 ( -1.632 0.000 0.000) 1.632 7.186 ( 4.327 0.000 0.000) 4.327 7.282 ( -4.559 0.000 0.000) 4.559 7.418 ( 3.166 0.000 0.000) 3.166 7.476 ( -2.281 0.000 0.000) 2.281 7.957 ( 2.347 0.000 0.000) 2.347 7.996 ( -1.302 0.000 0.000) 1.302 8.123 ( 1.747 0.000 0.000) 1.747 8.163 ( -1.977 0.000 0.000) 1.977 9.323 ( 8.186 0.000 0.000) 8.186 9.478 ( -6.357 0.000 0.000) 6.357 9.807 ( 10.171 0.000 0.000) 10.171 10.027 ( -10.000 0.000 0.000) 10.000 ======================= Grid point 7 (5/112) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 0.000 14.923 0.000) 14.923 0.427 ( 0.000 20.417 0.000) 20.417 0.802 ( 0.000 37.612 0.000) 37.612 1.337 ( 0.000 14.496 0.000) 14.496 2.089 ( 0.000 10.828 0.000) 10.828 2.239 ( 0.000 4.457 0.000) 4.457 2.480 ( 0.000 4.148 0.000) 4.148 2.499 ( 0.000 6.106 0.000) 6.106 2.927 ( 0.000 9.373 0.000) 9.373 3.227 ( 0.000 -2.732 0.000) 2.732 3.973 ( 0.000 -10.712 0.000) 10.712 4.389 ( 0.000 -0.211 0.000) 0.211 4.536 ( 0.000 -0.753 0.000) 0.753 4.566 ( 0.000 -3.301 0.000) 3.301 4.626 ( 0.000 -3.672 0.000) 3.672 4.661 ( 0.000 4.294 0.000) 4.294 5.053 ( 0.000 -1.645 0.000) 1.645 5.147 ( 0.000 -0.602 0.000) 0.602 5.273 ( 0.000 0.615 0.000) 0.615 5.677 ( 0.000 -0.030 0.000) 0.030 5.760 ( 0.000 4.618 0.000) 4.618 5.791 ( 0.000 3.169 0.000) 3.169 6.449 ( 0.000 -3.034 0.000) 3.034 6.614 ( 0.000 0.050 0.000) 0.050 6.690 ( 0.000 -11.884 0.000) 11.884 6.998 ( 0.000 -0.608 0.000) 0.608 7.398 ( 0.000 8.944 0.000) 8.944 7.524 ( 0.000 -1.991 0.000) 1.991 7.703 ( 0.000 -21.342 0.000) 21.342 7.824 ( 0.000 2.671 0.000) 2.671 8.063 ( 0.000 0.262 0.000) 0.262 8.371 ( 0.000 3.773 0.000) 3.773 8.949 ( 0.000 6.148 0.000) 6.148 9.400 ( 0.000 -3.912 0.000) 3.912 10.017 ( 0.000 -6.400 0.000) 6.400 10.303 ( 0.000 -3.397 0.000) 3.397 ======================= Grid point 8 (6/112) ======================= q-point: ( 0.14 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 19.504 5.777 0.000) 20.342 0.616 ( 14.631 13.689 0.000) 20.037 1.145 ( 26.941 24.600 0.000) 36.482 1.410 ( 6.534 13.777 0.000) 15.248 2.037 ( -4.814 10.097 0.000) 11.186 2.085 ( -9.483 0.863 0.000) 9.522 2.439 ( -5.185 6.538 0.000) 8.345 2.490 ( -3.668 8.881 0.000) 9.609 2.870 ( -7.120 -5.987 0.000) 9.302 3.380 ( 10.468 -0.700 0.000) 10.491 3.836 ( -10.592 -8.117 0.000) 13.344 4.381 ( -0.650 0.196 0.000) 0.679 4.406 ( -12.208 -3.570 0.000) 12.720 4.572 ( -2.416 0.121 0.000) 2.419 4.636 ( 0.780 -3.320 0.000) 3.411 4.731 ( 8.269 1.660 0.000) 8.434 4.743 ( -14.325 11.533 0.000) 18.391 5.031 ( -2.131 -0.831 0.000) 2.288 5.221 ( -4.575 0.048 0.000) 4.575 5.508 ( -12.146 13.071 0.000) 17.843 5.802 ( 0.784 2.896 0.000) 3.000 5.826 ( 6.022 2.629 0.000) 6.571 6.456 ( 5.528 -7.812 0.000) 9.570 6.703 ( 1.077 -12.625 0.000) 12.671 7.012 ( 10.946 -18.414 0.000) 21.422 7.034 ( 3.008 -0.090 0.000) 3.009 7.415 ( 1.616 8.639 0.000) 8.789 7.629 ( 6.017 -1.745 0.000) 6.265 7.730 ( 2.261 -19.791 0.000) 19.920 7.818 ( -0.166 1.751 0.000) 1.759 8.075 ( 1.048 0.448 0.000) 1.139 8.347 ( -2.117 3.596 0.000) 4.172 9.017 ( 6.061 5.481 0.000) 8.172 9.443 ( 4.000 -3.867 0.000) 5.564 9.852 ( -9.305 5.966 0.000) 11.053 10.256 ( -3.971 -6.714 0.000) 7.801 ======================= Grid point 9 (7/112) ======================= q-point: ( 0.29 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 18.691 2.790 0.000) 18.898 0.966 ( 17.122 9.294 0.000) 19.482 1.586 ( 8.582 10.755 0.000) 13.759 1.752 ( 17.143 5.301 0.000) 17.943 1.895 ( 2.231 5.880 0.000) 6.290 1.898 ( -7.337 9.965 0.000) 12.375 2.309 ( -5.853 6.588 0.000) 8.813 2.332 ( -10.143 8.140 0.000) 13.006 2.669 ( -10.068 -1.521 0.000) 10.182 3.563 ( 6.478 -1.768 0.000) 6.715 3.566 ( -15.144 -4.865 0.000) 15.906 4.075 ( -16.025 -1.744 0.000) 16.120 4.391 ( 2.143 -0.033 0.000) 2.143 4.530 ( -1.616 0.084 0.000) 1.618 4.613 ( 0.159 6.385 0.000) 6.387 4.686 ( 2.484 -1.733 0.000) 3.029 4.866 ( 1.557 -1.050 0.000) 1.878 4.979 ( -1.927 1.867 0.000) 2.683 5.099 ( -5.385 -1.778 0.000) 5.671 5.288 ( -8.220 7.854 0.000) 11.369 5.826 ( 1.633 2.344 0.000) 2.857 5.907 ( 1.819 1.643 0.000) 2.451 6.600 ( 6.671 -9.709 0.000) 11.780 6.729 ( 1.192 -13.883 0.000) 13.934 7.104 ( 2.958 0.317 0.000) 2.975 7.121 ( 2.091 -12.101 0.000) 12.280 7.467 ( 3.147 8.042 0.000) 8.636 7.675 ( -1.258 5.133 0.000) 5.285 7.785 ( 2.603 -16.202 0.000) 16.410 7.835 ( 1.330 -4.048 0.000) 4.261 8.108 ( 2.002 1.106 0.000) 2.287 8.289 ( -3.093 3.125 0.000) 4.397 9.185 ( 8.959 4.532 0.000) 10.040 9.565 ( 7.302 -4.246 0.000) 8.447 9.686 ( -6.844 6.143 0.000) 9.197 10.136 ( -7.171 -7.334 0.000) 10.257 ======================= Grid point 10 (8/112) ======================= q-point: ( 0.43 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 15.197 1.137 0.000) 15.240 1.322 ( 15.575 8.147 0.000) 17.577 1.578 ( -12.448 -1.324 0.000) 12.518 1.606 ( -9.563 6.230 0.000) 11.413 1.873 ( 7.524 10.642 0.000) 13.034 2.083 ( -11.023 5.838 0.000) 12.473 2.250 ( 1.532 6.076 0.000) 6.267 2.321 ( 2.803 8.206 0.000) 8.672 2.612 ( 17.687 2.322 0.000) 17.839 3.144 ( -24.273 -0.571 0.000) 24.280 3.677 ( 4.908 -1.268 0.000) 5.070 3.809 ( -8.433 -1.114 0.000) 8.507 4.455 ( 2.906 0.735 0.000) 2.997 4.499 ( -1.473 0.979 0.000) 1.769 4.668 ( 4.759 3.625 0.000) 5.982 4.758 ( 4.273 -1.153 0.000) 4.426 4.796 ( -5.956 -0.776 0.000) 6.007 4.874 ( -6.645 1.452 0.000) 6.802 5.091 ( 2.567 -0.721 0.000) 2.666 5.158 ( -4.147 2.319 0.000) 4.751 5.872 ( 2.429 1.386 0.000) 2.797 5.913 ( -1.080 0.966 0.000) 1.449 6.710 ( 3.289 -12.488 0.000) 12.914 6.744 ( -0.160 -14.177 0.000) 14.178 7.147 ( 0.949 -1.178 0.000) 1.513 7.148 ( 0.662 -5.586 0.000) 5.626 7.543 ( 3.729 7.623 0.000) 8.487 7.620 ( -3.329 7.251 0.000) 7.979 7.832 ( 1.616 -12.055 0.000) 12.163 7.851 ( -0.051 -8.087 0.000) 8.087 8.158 ( 2.699 1.914 0.000) 3.308 8.221 ( -3.111 2.562 0.000) 4.030 9.375 ( 8.359 4.389 0.000) 9.442 9.539 ( -7.109 4.929 0.000) 8.651 9.749 ( 9.545 -5.351 0.000) 10.943 9.956 ( -9.407 -6.551 0.000) 11.463 ======================= Grid point 14 (9/112) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 20.229 0.000) 20.229 0.840 ( 0.000 19.484 0.000) 19.484 1.516 ( 0.000 30.103 0.000) 30.103 1.703 ( 0.000 19.369 0.000) 19.369 2.271 ( 0.000 6.127 0.000) 6.127 2.400 ( 0.000 11.952 0.000) 11.952 2.583 ( 0.000 5.427 0.000) 5.427 2.759 ( 0.000 18.316 0.000) 18.316 3.141 ( 0.000 -5.614 0.000) 5.614 3.178 ( 0.000 13.614 0.000) 13.614 3.706 ( 0.000 -14.340 0.000) 14.340 4.388 ( 0.000 0.218 0.000) 0.218 4.454 ( 0.000 -7.106 0.000) 7.106 4.520 ( 0.000 -0.631 0.000) 0.631 4.552 ( 0.000 -2.515 0.000) 2.515 4.740 ( 0.000 2.150 0.000) 2.150 5.011 ( 0.000 -2.319 0.000) 2.319 5.125 ( 0.000 -1.384 0.000) 1.384 5.294 ( 0.000 1.481 0.000) 1.481 5.674 ( 0.000 -0.365 0.000) 0.365 5.862 ( 0.000 2.996 0.000) 2.996 5.888 ( 0.000 7.483 0.000) 7.483 6.361 ( 0.000 -5.244 0.000) 5.244 6.426 ( 0.000 -12.825 0.000) 12.825 6.614 ( 0.000 -0.128 0.000) 0.128 6.987 ( 0.000 -0.658 0.000) 0.658 7.247 ( 0.000 -21.575 0.000) 21.575 7.460 ( 0.000 -4.247 0.000) 4.247 7.562 ( 0.000 6.305 0.000) 6.305 7.894 ( 0.000 3.719 0.000) 3.719 8.070 ( 0.000 0.371 0.000) 0.371 8.352 ( 0.000 -4.588 0.000) 4.588 9.102 ( 0.000 7.421 0.000) 7.421 9.295 ( 0.000 -5.660 0.000) 5.660 9.839 ( 0.000 -10.221 0.000) 10.221 10.200 ( 0.000 -6.451 0.000) 6.451 ======================= Grid point 15 (10/112) ======================= q-point: ( 0.14 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 13.216 15.764 0.000) 20.571 0.929 ( 8.294 15.870 0.000) 17.907 1.679 ( 12.987 23.374 0.000) 26.739 1.754 ( 4.184 17.851 0.000) 18.335 2.210 ( -5.047 6.312 0.000) 8.082 2.213 ( -10.867 12.159 0.000) 16.307 2.677 ( 3.238 7.755 0.000) 8.404 2.694 ( -5.971 16.877 0.000) 17.902 2.812 ( -15.515 -0.232 0.000) 15.516 3.453 ( 10.666 6.784 0.000) 12.641 3.627 ( -6.436 -11.031 0.000) 12.771 4.312 ( -10.945 -5.481 0.000) 12.240 4.392 ( 0.241 0.919 0.000) 0.950 4.563 ( 1.052 -2.920 0.000) 3.104 4.565 ( -0.441 -0.303 0.000) 0.535 4.740 ( 3.208 -1.517 0.000) 3.548 4.873 ( -12.695 3.072 0.000) 13.062 5.010 ( -0.766 -1.387 0.000) 1.585 5.234 ( -5.255 1.442 0.000) 5.449 5.757 ( -10.350 10.592 0.000) 14.809 5.871 ( 0.624 3.083 0.000) 3.145 5.873 ( 7.579 1.310 0.000) 7.692 6.240 ( -1.587 -11.019 0.000) 11.133 6.425 ( -0.082 -13.333 0.000) 13.333 6.810 ( 9.891 -4.187 0.000) 10.740 7.031 ( 3.559 -0.401 0.000) 3.581 7.294 ( 4.120 -20.531 0.000) 20.941 7.539 ( 5.501 -6.105 0.000) 8.218 7.579 ( 1.539 5.884 0.000) 6.082 7.877 ( -1.520 3.054 0.000) 3.411 8.086 ( 1.399 0.617 0.000) 1.530 8.337 ( -1.371 -3.807 0.000) 4.046 9.147 ( 4.358 6.013 0.000) 7.426 9.342 ( 4.090 -5.259 0.000) 6.662 9.816 ( -2.181 -7.610 0.000) 7.916 10.125 ( -6.216 -5.901 0.000) 8.571 ======================= Grid point 16 (11/112) ======================= q-point: ( 0.29 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 15.312 10.275 0.000) 18.440 1.175 ( 13.809 10.111 0.000) 17.115 1.798 ( -6.995 3.153 0.000) 7.672 1.814 ( -0.754 9.486 0.000) 9.516 2.131 ( 0.002 12.846 0.000) 12.846 2.222 ( 15.603 20.055 0.000) 25.410 2.477 ( -13.610 3.882 0.000) 14.153 2.517 ( -9.619 11.684 0.000) 15.134 2.700 ( -2.439 6.544 0.000) 6.984 3.456 ( -9.909 -4.450 0.000) 10.863 3.611 ( 4.723 6.369 0.000) 7.929 4.028 ( -13.780 -2.497 0.000) 14.004 4.411 ( 2.211 1.475 0.000) 2.658 4.536 ( -0.926 0.482 0.000) 1.044 4.602 ( 2.638 -3.255 0.000) 4.190 4.743 ( -0.401 3.634 0.000) 3.656 4.817 ( 0.762 -3.438 0.000) 3.522 4.994 ( 0.827 -2.313 0.000) 2.457 5.089 ( -7.720 2.243 0.000) 8.039 5.469 ( -13.957 8.642 0.000) 16.416 5.886 ( 0.871 2.908 0.000) 3.036 5.953 ( 0.661 2.773 0.000) 2.850 6.304 ( 4.726 -16.588 0.000) 17.248 6.423 ( -0.141 -14.558 0.000) 14.559 6.979 ( 6.334 -3.076 0.000) 7.041 7.108 ( 2.916 -0.115 0.000) 2.919 7.403 ( 5.637 -17.642 0.000) 18.521 7.621 ( 1.476 -8.150 0.000) 8.283 7.627 ( 2.883 4.664 0.000) 5.483 7.832 ( -2.609 2.146 0.000) 3.378 8.127 ( 2.324 0.669 0.000) 2.419 8.296 ( -2.366 -2.123 0.000) 3.179 9.285 ( 8.098 4.098 0.000) 9.076 9.455 ( 6.214 -5.619 0.000) 8.378 9.746 ( -4.356 -2.081 0.000) 4.828 9.967 ( -8.193 -7.243 0.000) 10.935 ======================= Grid point 17 (12/112) ======================= q-point: ( 0.43 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 10.597 4.010 0.000) 11.330 1.444 ( 6.638 1.527 0.000) 6.811 1.640 ( -2.128 9.164 0.000) 9.408 1.739 ( -4.865 7.301 0.000) 8.773 2.139 ( -2.245 12.849 0.000) 13.044 2.196 ( -8.982 3.748 0.000) 9.733 2.409 ( 3.046 8.228 0.000) 8.774 2.531 ( -2.804 10.707 0.000) 11.068 2.742 ( 17.694 11.274 0.000) 20.981 3.164 ( -17.799 3.561 0.000) 18.152 3.691 ( 3.543 3.358 0.000) 4.881 3.796 ( -7.251 0.475 0.000) 7.267 4.484 ( 3.731 1.511 0.000) 4.025 4.529 ( -0.433 1.371 0.000) 1.438 4.668 ( 3.389 -2.928 0.000) 4.478 4.755 ( -4.669 -2.544 0.000) 5.317 4.795 ( 4.441 3.804 0.000) 5.848 4.921 ( -7.140 2.557 0.000) 7.584 5.067 ( 4.817 -1.628 0.000) 5.085 5.213 ( -9.405 2.673 0.000) 9.777 5.911 ( 1.444 1.992 0.000) 2.460 5.942 ( -1.277 1.646 0.000) 2.083 6.383 ( 2.487 -16.642 0.000) 16.827 6.415 ( -0.732 -15.814 0.000) 15.831 7.089 ( 3.807 -1.325 0.000) 4.031 7.136 ( -0.469 -0.421 0.000) 0.630 7.520 ( 4.991 -13.700 0.000) 14.581 7.605 ( -2.647 -10.249 0.000) 10.586 7.696 ( 3.418 3.067 0.000) 4.592 7.768 ( -3.253 2.015 0.000) 3.826 8.182 ( 2.724 0.269 0.000) 2.737 8.241 ( -2.726 -0.627 0.000) 2.797 9.469 ( 8.510 3.995 0.000) 9.401 9.604 ( 7.736 -7.949 0.000) 11.092 9.630 ( -6.441 2.608 0.000) 6.949 9.783 ( -8.740 -8.999 0.000) 12.545 ======================= Grid point 21 (13/112) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.000 20.786 0.000) 20.786 1.230 ( 0.000 18.197 0.000) 18.197 1.996 ( 0.000 16.544 0.000) 16.544 2.086 ( 0.000 16.583 0.000) 16.583 2.389 ( 0.000 6.150 0.000) 6.150 2.691 ( 0.000 4.684 0.000) 4.684 2.757 ( 0.000 21.660 0.000) 21.660 2.995 ( 0.000 -8.372 0.000) 8.372 3.165 ( 0.000 19.090 0.000) 19.090 3.404 ( 0.000 -14.270 0.000) 14.270 3.431 ( 0.000 9.727 0.000) 9.727 4.285 ( 0.000 -8.889 0.000) 8.889 4.407 ( 0.000 1.935 0.000) 1.935 4.521 ( 0.000 0.963 0.000) 0.963 4.553 ( 0.000 2.933 0.000) 2.933 4.727 ( 0.000 -3.440 0.000) 3.440 4.960 ( 0.000 -2.563 0.000) 2.563 5.098 ( 0.000 -0.956 0.000) 0.956 5.330 ( 0.000 1.696 0.000) 1.696 5.655 ( 0.000 -1.692 0.000) 1.692 5.885 ( 0.000 -1.438 0.000) 1.438 6.054 ( 0.000 8.031 0.000) 8.031 6.180 ( 0.000 -10.656 0.000) 10.656 6.245 ( 0.000 -5.547 0.000) 5.547 6.608 ( 0.000 -0.307 0.000) 0.307 6.865 ( 0.000 -14.049 0.000) 14.049 6.966 ( 0.000 -1.522 0.000) 1.522 7.349 ( 0.000 -6.490 0.000) 6.490 7.650 ( 0.000 2.304 0.000) 2.304 7.966 ( 0.000 3.106 0.000) 3.106 8.077 ( 0.000 0.203 0.000) 0.203 8.216 ( 0.000 -7.916 0.000) 7.916 9.187 ( 0.000 -4.329 0.000) 4.329 9.225 ( 0.000 4.147 0.000) 4.147 9.624 ( 0.000 -9.904 0.000) 9.904 10.041 ( 0.000 -8.799 0.000) 8.799 ======================= Grid point 22 (14/112) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 8.520 18.746 0.000) 20.591 1.255 ( 2.970 15.423 0.000) 15.707 2.038 ( 0.634 12.471 0.000) 12.487 2.093 ( -1.272 14.070 0.000) 14.127 2.342 ( -1.865 7.023 0.000) 7.266 2.507 ( -7.855 9.410 0.000) 12.257 2.801 ( -7.917 5.895 0.000) 9.871 2.890 ( 1.048 10.120 0.000) 10.174 3.009 ( -12.464 9.126 0.000) 15.448 3.448 ( 2.079 -2.963 0.000) 3.619 3.606 ( 10.901 6.444 0.000) 12.663 4.187 ( -8.078 -6.254 0.000) 10.216 4.427 ( 1.509 2.721 0.000) 3.111 4.545 ( -0.678 1.726 0.000) 1.854 4.577 ( 1.849 1.798 0.000) 2.579 4.663 ( -1.452 -5.707 0.000) 5.889 4.915 ( -10.559 1.542 0.000) 10.671 4.963 ( -0.976 -3.175 0.000) 3.322 5.274 ( -4.837 1.899 0.000) 5.197 5.819 ( 8.741 -6.184 0.000) 10.707 5.889 ( 0.288 -2.379 0.000) 2.397 5.970 ( -10.376 8.069 0.000) 13.145 6.082 ( -6.129 -2.315 0.000) 6.551 6.185 ( 0.306 -9.178 0.000) 9.183 6.756 ( 9.281 -1.898 0.000) 9.473 6.920 ( 4.805 -14.376 0.000) 15.158 7.013 ( 3.876 -1.387 0.000) 4.117 7.390 ( 2.772 -8.203 0.000) 8.658 7.661 ( 1.002 2.114 0.000) 2.339 7.930 ( -2.817 2.049 0.000) 3.484 8.095 ( 1.300 0.073 0.000) 1.302 8.217 ( 0.002 -7.291 0.000) 7.291 9.204 ( 2.375 -2.066 0.000) 3.148 9.283 ( 4.458 1.161 0.000) 4.607 9.623 ( -0.155 -9.528 0.000) 9.529 9.991 ( -4.510 -7.409 0.000) 8.674 ======================= Grid point 23 (15/112) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 9.107 13.335 0.000) 16.148 1.372 ( 7.354 8.892 0.000) 11.540 1.902 ( -9.839 5.745 0.000) 11.394 1.980 ( -6.502 7.798 0.000) 10.153 2.407 ( 6.754 12.220 0.000) 13.962 2.442 ( -5.258 1.993 0.000) 5.623 2.678 ( 2.563 13.887 0.000) 14.121 2.679 ( -17.540 2.118 0.000) 17.668 2.924 ( 1.321 15.224 0.000) 15.281 3.451 ( -2.414 5.049 0.000) 5.597 3.781 ( 4.597 8.240 0.000) 9.436 3.988 ( -9.184 -0.880 0.000) 9.226 4.446 ( 0.419 2.168 0.000) 2.209 4.536 ( -2.039 -1.438 0.000) 2.495 4.553 ( 2.182 -1.006 0.000) 2.403 4.745 ( 4.206 -2.574 0.000) 4.931 4.796 ( -0.325 1.858 0.000) 1.886 4.917 ( -1.726 -4.266 0.000) 4.601 5.143 ( -6.949 1.939 0.000) 7.214 5.602 ( -17.110 2.265 0.000) 17.259 5.893 ( 0.157 -3.891 0.000) 3.894 5.992 ( -1.803 -6.814 0.000) 7.048 6.036 ( 5.103 0.947 0.000) 5.190 6.188 ( -0.129 -6.612 0.000) 6.613 6.938 ( 7.412 -1.582 0.000) 7.579 7.048 ( 6.232 -13.489 0.000) 14.860 7.101 ( 4.125 -2.478 0.000) 4.812 7.419 ( -0.640 -10.792 0.000) 10.811 7.693 ( 1.931 1.576 0.000) 2.493 7.863 ( -3.276 0.818 0.000) 3.377 8.125 ( 1.544 -1.130 0.000) 1.913 8.213 ( -0.494 -5.703 0.000) 5.724 9.297 ( 6.093 -3.180 0.000) 6.873 9.395 ( 5.765 0.290 0.000) 5.772 9.609 ( -1.357 -8.564 0.000) 8.671 9.861 ( -7.309 -4.471 0.000) 8.568 ======================= Grid point 24 (16/112) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 1.893 3.850 0.000) 4.290 1.462 ( -0.886 1.475 0.000) 1.721 1.851 ( 7.358 8.431 0.000) 11.190 1.941 ( 2.329 12.357 0.000) 12.575 2.252 ( -8.831 3.737 0.000) 9.589 2.291 ( -14.800 0.584 0.000) 14.812 2.588 ( 7.955 9.235 0.000) 12.189 2.725 ( -3.275 7.608 0.000) 8.283 3.053 ( 11.853 17.150 0.000) 20.847 3.315 ( -10.428 10.520 0.000) 14.813 3.820 ( 0.344 8.486 0.000) 8.493 3.848 ( -3.349 4.795 0.000) 5.849 4.479 ( 2.241 -2.681 0.000) 3.494 4.512 ( -0.814 -3.695 0.000) 3.783 4.622 ( 4.073 -0.515 0.000) 4.106 4.722 ( -4.696 -0.403 0.000) 4.713 4.858 ( 5.052 1.887 0.000) 5.393 4.974 ( -1.421 2.650 0.000) 3.007 5.021 ( 3.503 -2.883 0.000) 4.537 5.258 ( -14.324 1.304 0.000) 14.384 5.902 ( 0.880 -4.688 0.000) 4.770 5.936 ( -2.295 -4.497 0.000) 5.049 6.132 ( 3.089 -4.316 0.000) 5.307 6.175 ( -1.173 -5.161 0.000) 5.293 7.064 ( 4.161 -1.445 0.000) 4.404 7.111 ( -0.163 -2.840 0.000) 2.845 7.228 ( 6.938 -12.522 0.000) 14.316 7.358 ( -4.814 -12.500 0.000) 13.395 7.740 ( 2.416 0.832 0.000) 2.555 7.796 ( -2.886 0.398 0.000) 2.913 8.161 ( 1.709 -2.565 0.000) 3.082 8.194 ( -1.269 -3.988 0.000) 4.185 9.443 ( 6.768 -6.477 0.000) 9.368 9.527 ( 6.762 0.842 0.000) 6.814 9.556 ( -3.752 -7.795 0.000) 8.651 9.691 ( -8.232 -1.208 0.000) 8.320 ======================= Grid point 28 (17/112) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 0.000 19.290 0.000) 19.290 1.592 ( 0.000 16.823 0.000) 16.823 2.260 ( 0.000 10.264 0.000) 10.264 2.339 ( 0.000 6.593 0.000) 6.593 2.539 ( 0.000 8.278 0.000) 8.278 2.761 ( 0.000 1.726 0.000) 1.726 2.794 ( 0.000 -10.639 0.000) 10.639 3.145 ( 0.000 -9.994 0.000) 9.994 3.202 ( 0.000 18.807 0.000) 18.807 3.500 ( 0.000 12.838 0.000) 12.838 3.565 ( 0.000 3.594 0.000) 3.594 4.103 ( 0.000 -8.383 0.000) 8.383 4.481 ( 0.000 5.450 0.000) 5.450 4.552 ( 0.000 1.065 0.000) 1.065 4.615 ( 0.000 -6.667 0.000) 6.667 4.661 ( 0.000 6.624 0.000) 6.624 4.922 ( 0.000 -0.037 0.000) 0.037 5.098 ( 0.000 1.169 0.000) 1.169 5.342 ( 0.000 -0.983 0.000) 0.983 5.591 ( 0.000 -4.812 0.000) 4.812 5.808 ( 0.000 -4.823 0.000) 4.823 5.991 ( 0.000 -7.683 0.000) 7.683 6.153 ( 0.000 -2.841 0.000) 2.841 6.194 ( 0.000 4.699 0.000) 4.699 6.616 ( 0.000 1.696 0.000) 1.696 6.691 ( 0.000 -3.303 0.000) 3.303 6.920 ( 0.000 -2.957 0.000) 2.957 7.196 ( 0.000 -8.124 0.000) 8.124 7.674 ( 0.000 0.528 0.000) 0.528 8.018 ( 0.000 1.876 0.000) 1.876 8.044 ( 0.000 -8.404 0.000) 8.404 8.078 ( 0.000 -0.134 0.000) 0.134 9.129 ( 0.000 -1.176 0.000) 1.176 9.270 ( 0.000 0.350 0.000) 0.350 9.457 ( 0.000 -5.653 0.000) 5.653 9.844 ( 0.000 -9.975 0.000) 9.975 ======================= Grid point 29 (18/112) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 5.598 18.193 0.000) 19.035 1.559 ( -2.008 13.922 0.000) 14.066 2.240 ( -6.799 6.553 0.000) 9.443 2.336 ( -5.246 9.897 0.000) 11.202 2.463 ( -0.618 2.952 0.000) 3.016 2.543 ( -5.651 -0.933 0.000) 5.727 2.883 ( -0.018 1.879 0.000) 1.879 2.993 ( -12.819 -5.931 0.000) 14.124 3.229 ( 2.076 17.317 0.000) 17.441 3.567 ( 4.276 9.890 0.000) 10.775 3.680 ( 9.168 0.764 0.000) 9.200 4.071 ( -2.759 -4.686 0.000) 5.439 4.506 ( 2.216 5.058 0.000) 5.522 4.524 ( -3.167 -6.894 0.000) 7.587 4.636 ( 3.300 2.709 0.000) 4.270 4.637 ( -2.772 6.339 0.000) 6.919 4.894 ( -2.587 -2.380 0.000) 3.515 4.956 ( -9.079 2.879 0.000) 9.524 5.287 ( -4.886 -1.070 0.000) 5.002 5.631 ( -0.475 -10.573 0.000) 10.584 5.785 ( -1.489 -5.770 0.000) 5.959 6.030 ( 2.925 -7.164 0.000) 7.738 6.054 ( -4.993 2.508 0.000) 5.588 6.168 ( -3.204 6.459 0.000) 7.210 6.724 ( 8.165 -0.977 0.000) 8.223 6.736 ( 3.882 -3.420 0.000) 5.173 6.971 ( 4.086 -2.757 0.000) 4.929 7.207 ( 0.478 -9.286 0.000) 9.299 7.682 ( 0.815 0.523 0.000) 0.969 7.963 ( -4.004 1.251 0.000) 4.195 8.053 ( 0.795 -8.178 0.000) 8.216 8.084 ( -0.109 -1.186 0.000) 1.191 9.159 ( 2.700 -1.114 0.000) 2.921 9.303 ( 2.987 -0.215 0.000) 2.995 9.463 ( 0.407 -5.347 0.000) 5.362 9.820 ( -2.245 -8.849 0.000) 9.129 ======================= Grid point 30 (19/112) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.454 7.758 0.000) 7.771 1.586 ( 0.853 12.942 0.000) 12.970 1.975 ( -12.025 0.456 0.000) 12.034 2.169 ( -4.065 10.616 0.000) 11.368 2.526 ( -2.469 -3.994 0.000) 4.696 2.529 ( -1.243 7.306 0.000) 7.411 2.682 ( -9.364 2.499 0.000) 9.692 2.861 ( -0.545 5.152 0.000) 5.180 3.281 ( 3.216 16.330 0.000) 16.644 3.621 ( -0.041 9.334 0.000) 9.334 3.878 ( 7.929 0.350 0.000) 7.937 4.005 ( -2.686 2.405 0.000) 3.606 4.449 ( -3.130 -6.157 0.000) 6.906 4.523 ( -6.306 5.220 0.000) 8.186 4.569 ( 2.693 2.716 0.000) 3.825 4.739 ( 4.132 0.408 0.000) 4.152 4.836 ( -0.681 -2.385 0.000) 2.480 4.840 ( -1.171 2.827 0.000) 3.060 5.154 ( -6.987 -0.937 0.000) 7.049 5.495 ( -10.653 -10.307 0.000) 14.822 5.763 ( -0.348 -5.997 0.000) 6.007 5.962 ( -5.264 4.135 0.000) 6.694 6.095 ( 2.808 -5.397 0.000) 6.084 6.124 ( 0.198 4.678 0.000) 4.682 6.839 ( 5.444 -5.014 0.000) 7.401 6.902 ( 7.602 -1.969 0.000) 7.853 7.058 ( 3.387 -2.596 0.000) 4.267 7.191 ( -2.228 -10.832 0.000) 11.059 7.707 ( 1.479 0.363 0.000) 1.523 7.873 ( -4.140 0.333 0.000) 4.153 8.071 ( 0.725 -7.591 0.000) 7.626 8.074 ( -0.435 -3.649 0.000) 3.675 9.240 ( 4.685 -1.510 0.000) 4.923 9.392 ( 5.137 -1.179 0.000) 5.271 9.465 ( -0.535 -4.674 0.000) 4.705 9.750 ( -4.299 -6.269 0.000) 7.601 ======================= Grid point 31 (20/112) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -2.761 3.823 0.000) 4.716 1.522 ( -3.681 5.688 0.000) 6.775 1.916 ( 7.611 -1.651 0.000) 7.788 2.201 ( -14.883 -1.483 0.000) 14.957 2.239 ( 5.559 9.373 0.000) 10.898 2.420 ( -7.955 11.860 0.000) 14.281 2.748 ( 5.953 5.453 0.000) 8.073 2.843 ( -2.425 4.005 0.000) 4.682 3.391 ( 7.102 14.510 0.000) 16.155 3.549 ( -6.371 10.879 0.000) 12.607 3.981 ( 0.354 6.972 0.000) 6.981 3.982 ( 1.597 4.975 0.000) 5.225 4.403 ( -1.061 -5.577 0.000) 5.677 4.415 ( -2.672 -1.537 0.000) 3.082 4.634 ( 3.139 0.951 0.000) 3.280 4.707 ( -3.666 -1.769 0.000) 4.070 4.878 ( 3.964 0.611 0.000) 4.011 4.952 ( 3.666 -2.999 0.000) 4.737 5.032 ( 0.443 2.353 0.000) 2.395 5.241 ( -12.260 -3.354 0.000) 12.710 5.776 ( 1.741 -4.627 0.000) 4.944 5.845 ( -4.717 -1.054 0.000) 4.833 6.138 ( 1.089 -1.914 0.000) 2.202 6.142 ( 0.646 1.683 0.000) 1.803 6.961 ( 5.592 -7.533 0.000) 9.382 7.019 ( 2.368 -3.094 0.000) 3.896 7.099 ( 0.420 -3.038 0.000) 3.067 7.120 ( -3.402 -9.590 0.000) 10.175 7.744 ( 1.945 -0.013 0.000) 1.945 7.795 ( -2.993 -0.155 0.000) 2.997 8.073 ( 0.267 -5.669 0.000) 5.675 8.079 ( -0.069 -6.817 0.000) 6.817 9.346 ( 4.810 -2.664 0.000) 5.498 9.430 ( -2.830 -3.831 0.000) 4.763 9.513 ( 6.011 -2.077 0.000) 6.360 9.641 ( -5.707 -3.693 0.000) 6.797 ======================= Grid point 35 (21/112) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 0.000 16.679 0.000) 16.679 1.926 ( 0.000 15.489 0.000) 15.489 2.328 ( 0.000 -6.982 0.000) 6.982 2.419 ( 0.000 1.631 0.000) 1.631 2.587 ( 0.000 -5.723 0.000) 5.723 2.720 ( 0.000 8.895 0.000) 8.895 2.752 ( 0.000 -2.736 0.000) 2.736 3.002 ( 0.000 -4.864 0.000) 4.864 3.488 ( 0.000 8.854 0.000) 8.854 3.604 ( 0.000 0.647 0.000) 0.647 3.701 ( 0.000 7.313 0.000) 7.313 3.950 ( 0.000 -6.345 0.000) 6.345 4.490 ( 0.000 -4.457 0.000) 4.457 4.522 ( 0.000 -3.581 0.000) 3.581 4.627 ( 0.000 7.914 0.000) 7.914 4.774 ( 0.000 3.117 0.000) 3.117 4.997 ( 0.000 6.882 0.000) 6.882 5.156 ( 0.000 4.697 0.000) 4.697 5.282 ( 0.000 -4.720 0.000) 4.720 5.457 ( 0.000 -7.793 0.000) 7.793 5.738 ( 0.000 -1.247 0.000) 1.247 5.856 ( 0.000 -5.572 0.000) 5.572 6.136 ( 0.000 1.031 0.000) 1.031 6.228 ( 0.000 -1.043 0.000) 1.043 6.688 ( 0.000 2.162 0.000) 2.162 6.697 ( 0.000 6.003 0.000) 6.003 6.845 ( 0.000 -4.196 0.000) 4.196 7.020 ( 0.000 -8.666 0.000) 8.666 7.694 ( 0.000 1.896 0.000) 1.896 7.882 ( 0.000 -7.030 0.000) 7.030 8.046 ( 0.000 0.962 0.000) 0.962 8.072 ( 0.000 -0.406 0.000) 0.406 9.137 ( 0.000 1.698 0.000) 1.698 9.247 ( 0.000 -2.297 0.000) 2.297 9.404 ( 0.000 0.585 0.000) 0.585 9.641 ( 0.000 -9.321 0.000) 9.321 ======================= Grid point 36 (22/112) ======================= q-point: ( 0.14 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -7.033 12.188 0.000) 14.071 1.847 ( 3.740 16.137 0.000) 16.565 2.240 ( -14.957 -6.032 0.000) 16.128 2.378 ( 3.668 -7.636 0.000) 8.472 2.563 ( -11.533 9.188 0.000) 14.746 2.611 ( 5.789 7.358 0.000) 9.362 2.877 ( 5.013 -2.710 0.000) 5.698 2.879 ( -10.597 -5.298 0.000) 11.848 3.500 ( 1.125 8.674 0.000) 8.747 3.663 ( 5.440 -1.778 0.000) 5.723 3.747 ( 3.305 7.335 0.000) 8.045 3.987 ( 2.676 -4.093 0.000) 4.890 4.421 ( -3.300 -1.853 0.000) 3.785 4.602 ( 4.003 -5.982 0.000) 7.197 4.636 ( 0.736 6.954 0.000) 6.993 4.750 ( -2.721 3.403 0.000) 4.357 4.945 ( -4.007 6.956 0.000) 8.027 5.047 ( -7.664 6.065 0.000) 9.774 5.228 ( -4.753 -4.555 0.000) 6.583 5.410 ( -4.909 -10.518 0.000) 11.608 5.711 ( -1.525 -0.875 0.000) 1.758 5.875 ( 1.711 -7.316 0.000) 7.513 6.123 ( -0.144 4.067 0.000) 4.070 6.249 ( -0.747 0.767 0.000) 1.070 6.738 ( 4.287 2.943 0.000) 5.200 6.740 ( 4.103 2.666 0.000) 4.893 6.901 ( 4.410 -3.924 0.000) 5.903 7.015 ( -0.608 -9.002 0.000) 9.023 7.704 ( 0.837 1.946 0.000) 2.119 7.893 ( 0.966 -7.034 0.000) 7.100 7.987 ( -4.472 1.153 0.000) 4.618 8.050 ( -2.323 -1.842 0.000) 2.965 9.165 ( 2.538 1.551 0.000) 2.974 9.273 ( 2.397 -2.454 0.000) 3.431 9.415 ( 0.815 0.698 0.000) 1.073 9.637 ( -0.514 -8.521 0.000) 8.537 ======================= Grid point 37 (23/112) ======================= q-point: ( 0.29 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -4.876 6.845 0.000) 8.404 1.848 ( -6.088 12.503 0.000) 13.906 1.931 ( -11.653 -4.066 0.000) 12.342 2.334 ( -9.330 -7.799 0.000) 12.160 2.419 ( -1.258 8.341 0.000) 8.435 2.711 ( 0.141 -1.393 0.000) 1.400 2.715 ( 2.090 9.457 0.000) 9.685 2.920 ( -0.155 0.552 0.000) 0.574 3.542 ( 2.996 9.009 0.000) 9.494 3.790 ( -0.041 7.030 0.000) 7.030 3.815 ( 7.847 -5.415 0.000) 9.534 4.038 ( 1.649 -1.624 0.000) 2.315 4.365 ( -1.687 0.725 0.000) 1.836 4.628 ( -6.086 4.754 0.000) 7.723 4.653 ( 0.275 -7.340 0.000) 7.345 4.655 ( -1.527 4.079 0.000) 4.356 4.892 ( 0.369 5.838 0.000) 5.850 4.926 ( -2.739 5.698 0.000) 6.323 5.110 ( -5.296 -3.220 0.000) 6.197 5.273 ( -6.883 -10.439 0.000) 12.504 5.700 ( 0.820 0.196 0.000) 0.843 5.935 ( 3.937 -9.011 0.000) 9.833 6.074 ( -6.196 5.832 0.000) 8.509 6.197 ( -2.462 1.691 0.000) 2.986 6.829 ( 3.691 2.741 0.000) 4.597 6.865 ( 6.462 -1.161 0.000) 6.565 6.991 ( -1.574 -8.031 0.000) 8.184 6.992 ( 3.439 -3.741 0.000) 5.082 7.727 ( 1.237 1.884 0.000) 2.254 7.884 ( -4.634 0.978 0.000) 4.737 7.916 ( 1.032 -7.014 0.000) 7.090 7.990 ( -2.759 -4.086 0.000) 4.930 9.239 ( 4.160 1.262 0.000) 4.347 9.347 ( 4.408 -2.900 0.000) 5.277 9.426 ( -0.101 0.801 0.000) 0.807 9.612 ( -2.005 -6.724 0.000) 7.016 ======================= Grid point 38 (24/112) ======================= q-point: ( 0.43 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -2.056 5.264 0.000) 5.651 1.667 ( -7.224 8.202 0.000) 10.930 1.839 ( 3.788 -4.967 0.000) 6.247 2.042 ( -13.784 -8.948 0.000) 16.434 2.521 ( 7.749 12.673 0.000) 14.854 2.673 ( -5.465 11.240 0.000) 12.498 2.804 ( 5.399 -0.199 0.000) 5.403 2.893 ( -2.601 0.557 0.000) 2.660 3.633 ( 5.223 9.177 0.000) 10.559 3.741 ( -4.234 7.930 0.000) 8.989 3.965 ( 5.595 -5.893 0.000) 8.126 4.042 ( -1.566 -3.395 0.000) 3.739 4.367 ( 2.273 4.099 0.000) 4.687 4.467 ( -6.815 5.773 0.000) 8.932 4.639 ( -0.649 -4.890 0.000) 4.932 4.641 ( -0.666 -0.802 0.000) 1.042 4.913 ( 0.849 3.313 0.000) 3.420 4.929 ( 0.759 1.290 0.000) 1.497 5.048 ( 0.988 -1.192 0.000) 1.548 5.137 ( -5.742 -6.004 0.000) 8.307 5.756 ( 4.628 2.625 0.000) 5.321 5.900 ( -8.416 5.294 0.000) 9.942 6.035 ( 5.022 -7.687 0.000) 9.182 6.134 ( -3.902 -2.986 0.000) 4.914 6.894 ( 2.510 0.724 0.000) 2.612 6.940 ( -1.509 -2.994 0.000) 3.353 6.991 ( 3.296 -3.816 0.000) 5.042 7.031 ( -0.006 -3.703 0.000) 3.703 7.756 ( 1.565 1.516 0.000) 2.179 7.802 ( -2.945 1.074 0.000) 3.135 7.933 ( 0.545 -6.766 0.000) 6.788 7.948 ( -1.133 -5.862 0.000) 5.970 9.330 ( 4.090 0.980 0.000) 4.205 9.401 ( -2.295 0.827 0.000) 2.440 9.451 ( 4.976 -3.651 0.000) 6.172 9.548 ( -3.892 -4.920 0.000) 6.273 ======================= Grid point 42 (25/112) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 0.000 -13.357 0.000) 13.357 2.107 ( 0.000 13.357 0.000) 13.357 2.230 ( 0.000 -13.725 0.000) 13.725 2.230 ( 0.000 13.725 0.000) 13.725 2.656 ( 0.000 -6.054 0.000) 6.054 2.656 ( 0.000 6.054 0.000) 6.054 2.887 ( 0.000 -6.872 0.000) 6.872 2.887 ( 0.000 6.872 0.000) 6.872 3.593 ( 0.000 -2.135 0.000) 2.135 3.593 ( 0.000 2.135 0.000) 2.135 3.830 ( 0.000 -5.641 0.000) 5.641 3.830 ( 0.000 5.641 0.000) 5.641 4.458 ( 0.000 -1.439 0.000) 1.439 4.458 ( 0.000 1.439 0.000) 1.439 4.763 ( 0.000 -4.200 0.000) 4.200 4.763 ( 0.000 4.200 0.000) 4.200 5.155 ( 0.000 -7.381 0.000) 7.381 5.155 ( 0.000 7.381 0.000) 7.381 5.290 ( 0.000 -7.816 0.000) 7.816 5.290 ( 0.000 7.816 0.000) 7.816 5.762 ( 0.000 -3.269 0.000) 3.269 5.762 ( 0.000 3.269 0.000) 3.269 6.181 ( 0.000 -2.822 0.000) 2.822 6.181 ( 0.000 2.822 0.000) 2.822 6.756 ( 0.000 -4.082 0.000) 4.082 6.756 ( 0.000 4.082 0.000) 4.082 6.846 ( 0.000 -8.051 0.000) 8.051 6.846 ( 0.000 8.051 0.000) 8.051 7.761 ( 0.000 -4.571 0.000) 4.571 7.761 ( 0.000 4.571 0.000) 4.571 8.062 ( 0.000 -0.578 0.000) 0.578 8.062 ( 0.000 0.578 0.000) 0.578 9.189 ( 0.000 -3.027 0.000) 3.027 9.189 ( 0.000 3.027 0.000) 3.027 9.477 ( 0.000 -6.155 0.000) 6.155 9.477 ( 0.000 6.155 0.000) 6.155 ======================= Grid point 44 (26/112) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -11.815 -10.274 0.000) 15.657 2.062 ( -11.815 10.274 0.000) 15.657 2.152 ( 2.911 -13.232 0.000) 13.548 2.152 ( 2.911 13.232 0.000) 13.548 2.745 ( -10.652 -7.873 0.000) 13.245 2.745 ( -10.652 7.873 0.000) 13.245 2.772 ( 7.144 -7.075 0.000) 10.055 2.772 ( 7.144 7.075 0.000) 10.055 3.614 ( 2.128 -3.251 0.000) 3.886 3.614 ( 2.128 3.251 0.000) 3.886 3.882 ( 3.511 -5.937 0.000) 6.897 3.882 ( 3.511 5.937 0.000) 6.897 4.466 ( 0.717 -5.566 0.000) 5.612 4.466 ( 0.717 5.566 0.000) 5.612 4.752 ( -1.279 -3.260 0.000) 3.502 4.752 ( -1.279 3.260 0.000) 3.502 5.104 ( -4.180 -7.304 0.000) 8.415 5.104 ( -4.180 7.304 0.000) 8.415 5.205 ( -6.546 -9.039 0.000) 11.160 5.205 ( -6.546 9.039 0.000) 11.160 5.749 ( -0.461 -4.369 0.000) 4.393 5.749 ( -0.461 4.369 0.000) 4.393 6.210 ( 1.283 -3.764 0.000) 3.976 6.210 ( 1.283 3.764 0.000) 3.976 6.815 ( 4.555 -4.152 0.000) 6.163 6.815 ( 4.555 4.152 0.000) 6.163 6.846 ( 0.370 -7.073 0.000) 7.083 6.846 ( 0.370 7.073 0.000) 7.083 7.771 ( 0.905 -4.627 0.000) 4.714 7.771 ( 0.905 4.627 0.000) 4.714 8.014 ( -3.961 -1.549 0.000) 4.254 8.014 ( -3.961 1.549 0.000) 4.254 9.214 ( 2.325 -2.940 0.000) 3.748 9.214 ( 2.325 2.940 0.000) 3.748 9.485 ( 0.560 -5.777 0.000) 5.804 9.485 ( 0.560 5.777 0.000) 5.804 ======================= Grid point 46 (27/112) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -8.893 -5.849 0.000) 10.644 1.826 ( -8.893 5.849 0.000) 10.644 2.103 ( -9.706 -12.090 0.000) 15.504 2.103 ( -9.706 12.090 0.000) 15.504 2.614 ( 1.522 -7.714 0.000) 7.863 2.614 ( 1.522 7.714 0.000) 7.863 2.874 ( 1.741 -5.176 0.000) 5.461 2.874 ( 1.741 5.176 0.000) 5.461 3.690 ( 4.875 -6.289 0.000) 7.957 3.690 ( 4.875 6.289 0.000) 7.957 3.931 ( 0.536 -6.806 0.000) 6.828 3.931 ( 0.536 6.806 0.000) 6.828 4.482 ( 0.727 -8.407 0.000) 8.439 4.482 ( 0.727 8.407 0.000) 8.439 4.693 ( -4.346 -0.768 0.000) 4.413 4.693 ( -4.346 0.768 0.000) 4.413 5.018 ( -2.954 -5.675 0.000) 6.398 5.018 ( -2.954 5.675 0.000) 6.398 5.075 ( -4.626 -8.554 0.000) 9.724 5.075 ( -4.626 8.554 0.000) 9.724 5.769 ( 2.650 -6.208 0.000) 6.750 5.769 ( 2.650 6.208 0.000) 6.750 6.177 ( -4.769 -3.501 0.000) 5.917 6.177 ( -4.769 3.501 0.000) 5.917 6.877 ( 2.480 -2.854 0.000) 3.781 6.877 ( 2.480 2.854 0.000) 3.781 6.908 ( 3.442 -4.287 0.000) 5.498 6.908 ( 3.442 4.287 0.000) 5.498 7.794 ( 1.080 -4.651 0.000) 4.774 7.794 ( 1.080 4.651 0.000) 4.774 7.920 ( -4.272 -2.540 0.000) 4.970 7.920 ( -4.272 2.540 0.000) 4.970 9.284 ( 4.070 -2.913 0.000) 5.005 9.284 ( 4.070 2.913 0.000) 5.005 9.488 ( -0.571 -4.877 0.000) 4.911 9.488 ( -0.571 4.877 0.000) 4.911 ======================= Grid point 48 (28/112) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 0.424 -5.588 0.000) 5.604 1.727 ( 0.424 5.588 0.000) 5.604 1.851 ( -10.528 -9.311 0.000) 14.054 1.851 ( -10.528 9.311 0.000) 14.054 2.730 ( 6.695 -7.064 0.000) 9.733 2.730 ( 6.695 7.064 0.000) 9.733 2.848 ( -3.808 -5.277 0.000) 6.507 2.848 ( -3.808 5.277 0.000) 6.507 3.806 ( 5.437 -8.267 0.000) 9.895 3.806 ( 5.437 8.267 0.000) 9.895 3.902 ( -3.148 -7.991 0.000) 8.589 3.902 ( -3.148 7.991 0.000) 8.589 4.508 ( 2.179 -7.471 0.000) 7.782 4.508 ( 2.179 7.471 0.000) 7.782 4.586 ( -4.884 -4.586 0.000) 6.700 4.586 ( -4.884 4.586 0.000) 6.700 4.990 ( 0.149 -3.727 0.000) 3.730 4.990 ( 0.149 3.727 0.000) 3.730 5.011 ( -1.740 -5.795 0.000) 6.051 5.011 ( -1.740 5.795 0.000) 6.051 5.867 ( 6.365 -7.504 0.000) 9.840 5.867 ( 6.365 7.504 0.000) 9.840 6.028 ( -8.139 -6.454 0.000) 10.387 6.028 ( -8.139 6.454 0.000) 10.387 6.931 ( 2.061 -1.769 0.000) 2.716 6.931 ( 2.061 1.769 0.000) 2.716 6.950 ( 0.481 -3.845 0.000) 3.875 6.950 ( 0.481 3.845 0.000) 3.875 7.816 ( 1.049 -4.347 0.000) 4.472 7.816 ( 1.049 4.347 0.000) 4.472 7.848 ( -2.292 -3.544 0.000) 4.220 7.848 ( -2.292 3.544 0.000) 4.220 9.377 ( 4.242 -3.223 0.000) 5.328 9.377 ( 4.242 3.223 0.000) 5.328 9.453 ( -2.698 -3.914 0.000) 4.754 9.453 ( -2.698 3.914 0.000) 4.754 ======================= Grid point 91 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 0.000 11.190) 11.190 0.461 ( 0.000 0.000 22.015) 22.015 0.934 ( 0.000 0.000 43.211) 43.211 1.114 ( 0.000 0.000 -5.447) 5.447 1.992 ( 0.000 0.000 3.807) 3.807 2.300 ( 0.000 0.000 -3.448) 3.448 2.408 ( 0.000 0.000 -2.320) 2.320 2.429 ( 0.000 0.000 -2.867) 2.867 2.817 ( 0.000 0.000 -1.284) 1.284 3.516 ( 0.000 0.000 18.536) 18.536 3.974 ( 0.000 0.000 -11.793) 11.793 4.390 ( 0.000 0.000 0.067) 0.067 4.410 ( 0.000 0.000 0.733) 0.733 4.554 ( 0.000 0.000 -1.649) 1.649 4.591 ( 0.000 0.000 -3.512) 3.512 4.705 ( 0.000 0.000 3.067) 3.067 5.049 ( 0.000 0.000 -2.168) 2.168 5.073 ( 0.000 0.000 -7.183) 7.183 5.156 ( 0.000 0.000 1.016) 1.016 5.257 ( 0.000 0.000 -1.186) 1.186 5.675 ( 0.000 0.000 -0.164) 0.164 5.687 ( 0.000 0.000 -1.654) 1.654 6.651 ( 0.000 0.000 3.912) 3.912 6.882 ( 0.000 0.000 3.514) 3.514 6.956 ( 0.000 0.000 0.078) 0.078 7.050 ( 0.000 0.000 3.280) 3.280 7.251 ( 0.000 0.000 -1.339) 1.339 7.473 ( 0.000 0.000 -2.859) 2.859 7.502 ( 0.000 0.000 -4.117) 4.117 7.811 ( 0.000 0.000 1.457) 1.457 7.857 ( 0.000 0.000 -15.684) 15.684 8.005 ( 0.000 0.000 -1.323) 1.323 8.855 ( 0.000 0.000 10.862) 10.862 9.398 ( 0.000 0.000 -3.262) 3.262 10.221 ( 0.000 0.000 11.403) 11.403 11.194 ( 0.000 0.000 -4.935) 4.935 ======================= Grid point 92 (30/112) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 18.090 0.000 5.479) 18.902 0.649 ( 15.964 0.000 13.946) 21.197 1.201 ( 7.726 0.000 -4.930) 9.165 1.252 ( 24.922 0.000 31.814) 40.413 1.946 ( -4.276 0.000 3.725) 5.671 2.183 ( -7.021 0.000 -1.701) 7.224 2.317 ( -9.061 0.000 -1.066) 9.124 2.357 ( -4.720 0.000 -2.316) 5.258 2.890 ( 0.034 0.000 -2.362) 2.362 3.504 ( 0.299 0.000 6.507) 6.513 3.966 ( -8.798 0.000 -2.934) 9.274 4.343 ( -1.665 0.000 -2.681) 3.156 4.416 ( 0.587 0.000 0.774) 0.971 4.482 ( -8.831 0.000 -2.237) 9.110 4.550 ( -0.394 0.000 -1.115) 1.182 4.705 ( 0.166 0.000 2.400) 2.405 4.782 ( -3.340 0.000 4.307) 5.451 5.019 ( -2.649 0.000 -2.055) 3.353 5.180 ( -3.623 0.000 -3.220) 4.847 5.254 ( -4.612 0.000 -5.123) 6.893 5.738 ( 3.452 0.000 -2.879) 4.495 5.777 ( 4.857 0.000 -1.353) 5.041 6.604 ( 2.824 0.000 6.078) 6.702 6.901 ( 1.567 0.000 2.914) 3.308 7.071 ( 1.869 0.000 3.036) 3.565 7.257 ( 3.056 0.000 -3.896) 4.951 7.366 ( 7.048 0.000 -13.915) 15.598 7.442 ( -2.706 0.000 -2.131) 3.445 7.673 ( 14.911 0.000 -15.258) 21.334 7.839 ( 2.349 0.000 0.886) 2.510 7.909 ( 5.471 0.000 -15.187) 16.143 8.005 ( -0.027 0.000 -1.281) 1.281 8.963 ( 9.547 0.000 8.691) 12.910 9.420 ( 2.233 0.000 -1.699) 2.806 10.150 ( -6.315 0.000 14.815) 16.105 10.725 ( -25.183 0.000 17.228) 30.512 ======================= Grid point 93 (31/112) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 18.161 0.000 3.655) 18.526 1.044 ( 19.235 0.000 10.003) 21.680 1.418 ( 11.732 0.000 -3.819) 12.338 1.811 ( -8.135 0.000 3.429) 8.829 1.840 ( 25.726 0.000 16.911) 30.786 2.022 ( -7.337 0.000 7.468) 10.469 2.131 ( -5.126 0.000 -5.568) 7.568 2.210 ( -8.870 0.000 -2.356) 9.178 2.762 ( -10.577 0.000 5.800) 12.063 3.546 ( 3.623 0.000 -3.021) 4.717 3.659 ( -17.785 0.000 2.119) 17.911 4.125 ( -14.872 0.000 1.029) 14.908 4.435 ( 1.151 0.000 0.888) 1.454 4.448 ( 3.702 0.000 -2.915) 4.712 4.533 ( -1.188 0.000 0.121) 1.195 4.720 ( 1.423 0.000 0.786) 1.626 4.837 ( 3.181 0.000 -4.096) 5.186 4.943 ( -4.194 0.000 -1.754) 4.546 5.072 ( -5.600 0.000 -3.482) 6.594 5.153 ( -3.327 0.000 -3.513) 4.838 5.798 ( 2.242 0.000 -1.291) 2.587 5.848 ( 1.875 0.000 -2.567) 3.179 6.714 ( 6.089 0.000 2.449) 6.563 6.929 ( 0.610 0.000 1.743) 1.847 7.126 ( 3.180 0.000 2.378) 3.971 7.322 ( 3.228 0.000 -2.069) 3.834 7.370 ( -3.762 0.000 -0.854) 3.857 7.421 ( 0.655 0.000 -7.307) 7.337 7.861 ( 5.097 0.000 -15.862) 16.661 7.897 ( 2.783 0.000 0.044) 2.783 8.002 ( -0.389 0.000 -1.150) 1.214 8.032 ( 3.139 0.000 -13.439) 13.801 9.212 ( 12.299 0.000 7.761) 14.543 9.499 ( 4.895 0.000 0.613) 4.934 9.990 ( -7.268 0.000 17.156) 18.632 10.335 ( -13.398 0.000 9.388) 16.360 ======================= Grid point 94 (32/112) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 15.812 0.000 3.251) 16.143 1.429 ( 16.331 0.000 11.048) 19.717 1.549 ( -9.255 0.000 2.452) 9.574 1.731 ( 9.913 0.000 -2.191) 10.152 1.744 ( -13.373 0.000 11.863) 17.876 1.986 ( -11.786 0.000 -2.540) 12.056 2.128 ( 6.173 0.000 -4.935) 7.903 2.293 ( -1.464 0.000 4.685) 4.908 2.681 ( 16.288 0.000 8.725) 18.478 3.197 ( -24.785 0.000 4.745) 25.235 3.663 ( 7.017 0.000 -2.365) 7.405 3.849 ( -10.553 0.000 1.081) 10.608 4.465 ( 1.605 0.000 1.011) 1.897 4.501 ( -1.715 0.000 0.901) 1.937 4.572 ( 7.821 0.000 -3.542) 8.586 4.761 ( -8.750 0.000 -3.231) 9.328 4.770 ( 3.136 0.000 -0.552) 3.184 4.850 ( -4.260 0.000 -1.294) 4.452 5.050 ( 2.524 0.000 -5.163) 5.747 5.102 ( -2.083 0.000 -3.101) 3.736 5.840 ( 1.663 0.000 -1.422) 2.188 5.863 ( -0.350 0.000 -2.738) 2.760 6.835 ( 4.913 0.000 0.320) 4.923 6.913 ( -2.225 0.000 0.614) 2.308 7.202 ( 3.823 0.000 1.452) 4.089 7.286 ( -3.990 0.000 0.362) 4.006 7.384 ( 2.339 0.000 -2.530) 3.446 7.418 ( -0.835 0.000 -4.267) 4.348 7.950 ( 2.126 0.000 -0.544) 2.195 7.958 ( 4.198 0.000 -12.834) 13.503 7.986 ( -1.166 0.000 -0.917) 1.484 8.032 ( -2.310 0.000 -11.468) 11.698 9.446 ( 9.025 0.000 9.812) 13.331 9.569 ( -0.976 0.000 6.748) 6.818 9.917 ( 2.689 0.000 8.956) 9.351 10.083 ( -10.611 0.000 4.711) 11.610 ======================= Grid point 98 (33/112) ======================= q-point: ( 0.00 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 15.056 13.836) 20.448 0.621 ( 0.000 13.358 15.593) 20.532 1.086 ( 0.000 20.375 28.949) 35.400 1.286 ( 0.000 15.150 -4.571) 15.825 2.135 ( 0.000 5.754 4.508) 7.310 2.286 ( 0.000 -0.167 -12.299) 12.300 2.458 ( 0.000 10.854 10.899) 15.382 2.474 ( 0.000 5.566 -0.834) 5.628 2.897 ( 0.000 7.662 -3.070) 8.254 3.403 ( 0.000 -5.317 14.836) 15.760 3.881 ( 0.000 -8.392 -9.011) 12.313 4.351 ( 0.000 -0.254 -1.553) 1.574 4.480 ( 0.000 -5.666 -6.505) 8.627 4.513 ( 0.000 1.354 -0.807) 1.576 4.615 ( 0.000 -1.081 -1.317) 1.704 4.689 ( 0.000 0.805 1.606) 1.797 5.028 ( 0.000 -1.448 -2.052) 2.511 5.079 ( 0.000 0.270 -5.723) 5.729 5.281 ( 0.000 2.191 0.191) 2.200 5.413 ( 0.000 12.997 -11.664) 17.464 5.715 ( 0.000 3.930 -0.970) 4.048 5.735 ( 0.000 4.410 -1.943) 4.819 6.632 ( 0.000 -3.844 2.217) 4.437 6.657 ( 0.000 -13.895 7.549) 15.813 6.725 ( 0.000 -9.476 2.818) 9.887 7.032 ( 0.000 -0.787 3.160) 3.257 7.399 ( 0.000 9.579 0.302) 9.584 7.448 ( 0.000 -6.434 -6.626) 9.236 7.631 ( 0.000 -10.685 -5.547) 12.039 7.846 ( 0.000 3.209 1.912) 3.735 7.966 ( 0.000 19.018 -20.313) 27.826 8.054 ( 0.000 1.944 -1.026) 2.198 8.953 ( 0.000 7.414 5.090) 8.993 9.355 ( 0.000 -3.968 -3.248) 5.128 10.149 ( 0.000 -6.734 11.015) 12.910 10.768 ( 0.000 -25.369 15.075) 29.510 ======================= Grid point 99 (34/112) ======================= q-point: ( 0.14 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 9.909 11.586 10.657) 18.601 0.761 ( 12.560 10.730 12.413) 20.663 1.353 ( 10.638 14.576 2.558) 18.226 1.398 ( 19.156 15.088 15.697) 29.000 2.073 ( -5.642 4.613 3.226) 7.970 2.191 ( -6.843 1.677 -2.991) 7.654 2.313 ( -8.776 6.828 1.951) 11.289 2.481 ( -3.017 10.074 -1.360) 10.604 2.906 ( -2.063 2.452 2.386) 3.996 3.444 ( 3.417 -2.931 6.250) 7.703 3.800 ( -7.334 -10.228 -4.006) 13.208 4.334 ( -3.952 -1.589 -3.247) 5.356 4.376 ( -7.016 -2.892 -2.249) 7.916 4.563 ( -2.771 -0.200 -1.438) 3.129 4.599 ( 3.732 1.078 -2.965) 4.887 4.697 ( 1.940 1.464 -0.423) 2.467 4.826 ( -9.874 3.747 3.278) 11.058 5.011 ( -2.279 -0.637 -1.936) 3.057 5.206 ( -4.886 1.897 -1.058) 5.347 5.379 ( -6.905 10.705 -8.324) 15.217 5.777 ( 2.665 3.572 -2.675) 5.197 5.797 ( 4.930 1.647 -1.928) 5.544 6.542 ( 1.543 -6.658 6.332) 9.317 6.713 ( 0.913 -14.103 1.041) 14.171 6.961 ( 9.889 -13.904 -3.457) 17.409 7.069 ( 3.018 -0.578 3.229) 4.457 7.400 ( 1.236 8.146 -1.385) 8.355 7.536 ( 5.406 -9.700 -7.891) 13.623 7.666 ( 1.924 -3.812 -4.196) 5.986 7.808 ( -1.357 2.723 -2.118) 3.707 8.060 ( 3.522 7.017 -9.099) 12.018 8.068 ( 3.783 7.797 -7.227) 11.284 9.035 ( 7.422 5.554 4.711) 10.399 9.388 ( 3.088 -3.075 -2.288) 4.922 10.094 ( -4.921 -5.329 12.671) 14.601 10.540 ( -15.530 -14.003 15.833) 26.229 ======================= Grid point 100 (35/112) ======================= q-point: ( 0.29 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 16.962 8.309 5.030) 19.546 1.084 ( 16.410 5.136 10.857) 20.335 1.551 ( 9.605 11.340 -3.183) 15.198 1.891 ( 13.409 9.070 9.695) 18.870 1.922 ( -6.242 1.336 5.853) 8.661 2.037 ( -1.928 3.261 4.917) 6.207 2.157 ( -3.053 7.495 -1.683) 8.266 2.354 ( -8.085 11.273 -1.448) 13.948 2.764 ( -10.023 0.584 6.932) 12.200 3.532 ( 4.598 -0.501 -2.298) 5.164 3.575 ( -13.742 -6.416 0.968) 15.197 4.078 ( -14.152 -3.563 -0.252) 14.596 4.356 ( 2.159 -0.800 -2.585) 3.461 4.524 ( -1.368 -1.018 -0.798) 1.883 4.618 ( 0.003 5.324 -0.057) 5.324 4.699 ( 0.494 0.100 1.300) 1.394 4.836 ( 3.172 -0.893 -3.885) 5.094 4.951 ( -2.396 0.890 -2.642) 3.676 5.074 ( -6.709 0.519 -1.550) 6.905 5.220 ( -6.473 6.160 -5.140) 10.309 5.824 ( 1.891 2.517 -1.096) 3.334 5.867 ( 1.713 1.697 -2.753) 3.659 6.619 ( 4.265 -9.700 1.808) 10.750 6.734 ( 0.844 -14.817 0.718) 14.858 7.090 ( 3.716 -9.991 -2.214) 10.887 7.134 ( 2.481 -0.620 2.733) 3.743 7.448 ( 2.953 7.852 -1.754) 8.570 7.620 ( 0.900 -1.922 -5.655) 6.040 7.680 ( 1.466 -4.481 -6.925) 8.378 7.809 ( 0.490 -4.600 -2.890) 5.454 8.091 ( 1.628 4.017 -1.608) 4.623 8.161 ( 2.066 7.492 -8.920) 11.831 9.243 ( 11.080 2.564 5.425) 12.601 9.485 ( 5.702 -1.674 -0.705) 5.984 9.959 ( -6.919 -2.977 14.246) 16.114 10.243 ( -12.061 -8.195 8.625) 16.942 ======================= Grid point 101 (36/112) ======================= q-point: ( 0.43 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 15.515 8.580 3.816) 18.136 1.424 ( 14.548 1.346 10.663) 18.087 1.643 ( -6.753 6.254 2.968) 9.671 1.719 ( -11.831 -1.327 11.436) 16.508 1.862 ( 5.375 10.918 -0.189) 12.171 2.048 ( -6.657 5.273 -3.454) 9.168 2.202 ( 1.590 7.192 -3.533) 8.169 2.342 ( -3.235 5.274 1.735) 6.426 2.713 ( 16.372 3.397 9.139) 19.055 3.187 ( -22.030 -0.503 4.526) 22.496 3.652 ( 6.549 -0.672 -2.096) 6.909 3.821 ( -9.580 -2.236 0.401) 9.846 4.431 ( 3.861 -1.146 -1.984) 4.490 4.492 ( -1.857 -0.649 -0.719) 2.095 4.649 ( 3.242 4.153 -1.392) 5.450 4.722 ( -0.382 -1.327 -2.019) 2.446 4.808 ( -2.034 0.680 -0.352) 2.173 4.867 ( -5.654 2.411 -0.961) 6.221 5.042 ( 3.070 -0.723 -4.954) 5.873 5.116 ( -3.725 1.316 -3.931) 5.573 5.860 ( 1.420 1.941 -1.094) 2.642 5.880 ( -0.323 1.632 -2.331) 2.863 6.697 ( 2.840 -12.893 -0.645) 13.218 6.737 ( -0.792 -14.718 -0.187) 14.741 7.148 ( 1.761 -5.054 0.202) 5.356 7.164 ( 0.310 -1.473 1.701) 2.271 7.516 ( 3.251 7.589 -2.258) 8.559 7.582 ( -2.850 7.285 -3.025) 8.387 7.747 ( 3.303 -10.845 -7.139) 13.397 7.800 ( -1.490 -8.331 -4.701) 9.681 8.130 ( 1.898 5.593 -2.436) 6.389 8.165 ( -1.137 6.411 -4.555) 7.946 9.467 ( 9.013 1.740 7.567) 11.896 9.581 ( 0.376 0.701 3.966) 4.045 9.864 ( 0.829 -4.780 8.760) 10.014 10.007 ( -10.003 -6.964 4.365) 12.946 ======================= Grid point 105 (37/112) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.000 11.018 18.746) 21.744 0.942 ( 0.000 16.786 9.130) 19.108 1.665 ( 0.000 19.841 -3.312) 20.116 1.665 ( 0.000 29.439 13.000) 32.181 2.177 ( 0.000 1.913 -5.897) 6.200 2.374 ( 0.000 7.896 -5.362) 9.545 2.602 ( 0.000 6.269 1.379) 6.419 2.812 ( 0.000 18.980 9.642) 21.289 3.109 ( 0.000 11.504 -6.807) 13.367 3.318 ( 0.000 -2.867 12.158) 12.491 3.663 ( 0.000 -11.691 -4.140) 12.403 4.330 ( 0.000 -8.474 -9.469) 12.707 4.358 ( 0.000 0.882 -1.893) 2.088 4.501 ( 0.000 -1.450 -0.849) 1.680 4.567 ( 0.000 -2.303 -0.050) 2.303 4.726 ( 0.000 1.503 -1.661) 2.240 4.993 ( 0.000 -1.886 -1.421) 2.362 5.077 ( 0.000 -0.368 -3.766) 3.784 5.340 ( 0.000 3.354 3.397) 4.774 5.567 ( 0.000 3.484 -6.956) 7.779 5.828 ( 0.000 6.095 -2.011) 6.418 5.858 ( 0.000 7.235 -2.534) 7.666 6.403 ( 0.000 -13.506 -1.521) 13.591 6.417 ( 0.000 -10.630 2.887) 11.015 6.662 ( 0.000 -0.758 4.118) 4.187 7.013 ( 0.000 -1.179 2.500) 2.764 7.174 ( 0.000 -16.834 -5.403) 17.680 7.477 ( 0.000 -5.345 -0.313) 5.354 7.566 ( 0.000 6.122 0.654) 6.157 7.930 ( 0.000 4.576 3.133) 5.546 8.072 ( 0.000 0.297 -0.807) 0.860 8.189 ( 0.000 3.267 -11.483) 11.938 9.100 ( 0.000 6.184 0.266) 6.189 9.249 ( 0.000 -5.861 -3.289) 6.721 9.962 ( 0.000 -10.761 10.027) 14.709 10.358 ( 0.000 -15.411 9.855) 18.293 ======================= Grid point 106 (38/112) ======================= q-point: ( 0.14 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 8.118 11.491 13.564) 19.542 1.022 ( 7.868 13.657 8.932) 18.116 1.716 ( 4.339 18.174 -3.193) 18.955 1.836 ( 13.190 23.020 13.187) 29.628 2.100 ( -5.582 2.767 -5.533) 8.332 2.278 ( -7.141 7.785 -1.206) 10.633 2.555 ( -6.171 9.964 -0.092) 11.721 2.733 ( -4.575 13.232 3.822) 14.513 3.015 ( -7.935 8.265 8.914) 14.517 3.427 ( 6.762 0.103 -1.993) 7.050 3.599 ( -4.676 -7.582 -2.130) 9.158 4.235 ( -8.072 -6.572 -6.669) 12.362 4.370 ( -0.338 1.269 -1.474) 1.975 4.514 ( -1.113 -3.582 -3.108) 4.871 4.576 ( 1.813 -1.200 0.758) 2.303 4.718 ( 1.773 -0.188 -2.497) 3.068 4.883 ( -9.617 1.311 0.455) 9.717 5.000 ( -1.755 -0.335 -1.191) 2.147 5.259 ( -5.905 3.163 2.169) 7.041 5.595 ( -5.480 8.435 -10.185) 14.314 5.837 ( 2.929 2.528 -1.793) 4.264 5.875 ( 1.491 5.607 -1.880) 6.098 6.343 ( -1.863 -11.265 6.438) 13.108 6.404 ( -0.181 -14.690 -1.357) 14.754 6.804 ( 8.487 -3.606 0.038) 9.222 7.055 ( 3.340 -1.032 2.298) 4.183 7.225 ( 4.443 -16.396 -5.406) 17.827 7.492 ( 1.383 -2.296 -2.417) 3.609 7.628 ( 4.291 2.049 1.744) 5.065 7.888 ( -3.259 3.790 0.522) 5.026 8.097 ( 1.940 1.059 0.593) 2.289 8.220 ( 2.358 2.375 -8.499) 9.134 9.146 ( 4.516 4.463 0.319) 6.357 9.301 ( 4.501 -4.851 -2.623) 7.118 9.936 ( -2.406 -9.701 9.455) 13.758 10.258 ( -8.344 -12.417 8.972) 17.445 ======================= Grid point 107 (39/112) ======================= q-point: ( 0.29 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 14.313 8.729 7.820) 18.499 1.257 ( 13.196 9.380 8.383) 18.231 1.775 ( -0.949 6.429 -3.144) 7.220 1.912 ( -5.541 3.617 7.505) 10.005 2.126 ( 0.570 10.582 -0.537) 10.611 2.253 ( 8.992 18.279 0.224) 20.373 2.374 ( -5.597 9.296 4.147) 11.617 2.612 ( -7.684 12.339 1.027) 14.572 2.809 ( -9.199 4.162 8.239) 13.032 3.453 ( -6.693 -3.656 -0.226) 7.630 3.573 ( 3.918 4.756 -3.345) 7.011 4.002 ( -12.083 -3.511 -2.457) 12.821 4.371 ( 1.337 1.679 -2.765) 3.501 4.487 ( -0.776 -2.451 -3.626) 4.445 4.614 ( 1.925 -1.810 0.880) 2.785 4.760 ( -1.911 2.363 1.192) 3.264 4.792 ( 2.511 -3.006 -3.150) 5.026 4.965 ( -0.434 0.092 -2.832) 2.867 5.107 ( -7.958 2.572 1.556) 8.507 5.378 ( -11.752 8.128 -6.935) 15.883 5.888 ( 1.467 2.617 -0.493) 3.040 5.915 ( 1.463 3.371 -3.278) 4.925 6.352 ( 1.515 -14.383 3.935) 14.988 6.401 ( -0.108 -15.856 -1.220) 15.903 6.966 ( 6.632 -3.244 -0.722) 7.418 7.123 ( 2.397 -1.032 1.540) 3.030 7.345 ( 6.283 -14.682 -4.998) 16.733 7.529 ( 1.779 -2.223 -3.784) 4.735 7.692 ( 1.337 0.399 1.335) 1.931 7.811 ( -3.682 3.024 -1.654) 5.044 8.148 ( 2.760 1.639 1.472) 3.531 8.260 ( 0.859 1.695 -3.250) 3.765 9.294 ( 9.007 1.612 1.024) 9.208 9.424 ( 6.617 -3.836 -1.123) 7.730 9.860 ( -4.621 -7.061 8.167) 11.744 10.047 ( -10.686 -9.336 6.288) 15.521 ======================= Grid point 108 (40/112) ======================= q-point: ( 0.43 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 11.728 2.928 9.350) 15.282 1.546 ( 11.316 4.876 7.798) 14.582 1.709 ( -5.069 2.706 6.706) 8.831 1.771 ( -4.771 7.159 2.764) 9.037 2.124 ( -4.627 10.700 -0.443) 11.666 2.176 ( -3.711 7.440 -1.692) 8.485 2.379 ( 0.484 8.643 -1.748) 8.832 2.514 ( -6.553 10.257 -2.063) 12.345 2.846 ( 16.056 10.023 8.697) 20.830 3.215 ( -15.441 4.380 4.769) 16.743 3.663 ( 4.564 2.468 -2.858) 5.924 3.786 ( -7.519 -0.458 -1.175) 7.624 4.430 ( 3.385 0.533 -3.993) 5.261 4.476 ( -0.772 -1.091 -4.039) 4.254 4.661 ( 2.498 -1.605 -0.504) 3.012 4.726 ( -3.048 -0.296 -1.361) 3.351 4.823 ( 3.003 1.637 0.380) 3.441 4.932 ( -6.621 3.146 -0.583) 7.354 5.024 ( 4.166 -0.865 -3.131) 5.283 5.157 ( -8.325 2.644 -4.631) 9.887 5.913 ( 0.931 2.749 -0.289) 2.917 5.926 ( -0.190 2.710 -1.673) 3.191 6.381 ( 1.079 -15.807 0.542) 15.853 6.397 ( -0.399 -16.427 -0.696) 16.447 7.084 ( 4.194 -2.201 -0.207) 4.741 7.140 ( -0.958 -1.486 0.546) 1.850 7.473 ( 5.254 -11.847 -4.365) 13.675 7.545 ( -1.024 -6.917 -4.279) 8.197 7.704 ( 0.573 2.216 0.129) 2.293 7.740 ( -2.749 3.243 -1.880) 4.648 8.208 ( 2.621 1.948 1.489) 3.589 8.253 ( -1.404 1.886 0.165) 2.357 9.501 ( 9.260 0.961 2.753) 9.708 9.564 ( 5.268 -3.044 0.380) 6.096 9.751 ( -4.383 -5.543 6.627) 9.687 9.823 ( -9.503 -9.560 3.475) 13.920 ======================= Grid point 112 (41/112) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.000 15.339 10.014) 18.318 1.294 ( 0.000 16.979 5.779) 17.935 2.052 ( 0.000 16.425 -2.916) 16.682 2.141 ( 0.000 14.221 11.563) 18.329 2.261 ( 0.000 6.899 -8.914) 11.272 2.649 ( 0.000 18.979 -8.149) 20.655 2.720 ( 0.000 4.988 2.158) 5.434 3.053 ( 0.000 0.818 8.364) 8.404 3.262 ( 0.000 -1.692 -10.044) 10.185 3.378 ( 0.000 10.962 12.640) 16.731 3.482 ( 0.000 -1.181 1.244) 1.715 4.147 ( 0.000 -8.959 -10.930) 14.133 4.394 ( 0.000 2.887 -1.225) 3.137 4.481 ( 0.000 0.078 -2.323) 2.324 4.526 ( 0.000 -2.166 -1.512) 2.642 4.753 ( 0.000 1.929 0.098) 1.932 4.952 ( 0.000 -1.976 -0.545) 2.050 5.069 ( 0.000 -0.246 -2.342) 2.354 5.406 ( 0.000 2.510 6.304) 6.785 5.606 ( 0.000 0.768 -2.779) 2.883 5.922 ( 0.000 1.616 1.940) 2.525 6.020 ( 0.000 8.055 -3.015) 8.600 6.143 ( 0.000 -11.176 -2.954) 11.560 6.204 ( 0.000 -9.008 -3.190) 9.556 6.644 ( 0.000 -1.011 3.187) 3.343 6.862 ( 0.000 -12.046 -0.388) 12.052 6.980 ( 0.000 -2.090 1.449) 2.544 7.355 ( 0.000 -6.733 -0.255) 6.738 7.650 ( 0.000 2.219 0.338) 2.244 8.017 ( 0.000 3.457 4.213) 5.450 8.067 ( 0.000 -1.051 -2.278) 2.509 8.168 ( 0.000 -3.733 -2.907) 4.732 9.134 ( 0.000 -4.799 -3.648) 6.028 9.197 ( 0.000 3.111 -2.428) 3.947 9.733 ( 0.000 -10.597 8.697) 13.709 10.082 ( 0.000 -12.005 3.040) 12.383 ======================= Grid point 113 (42/112) ======================= q-point: ( 0.14 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 7.076 14.489 8.308) 18.139 1.315 ( 2.847 14.433 5.460) 15.691 2.035 ( -5.752 10.364 -4.610) 12.718 2.125 ( -1.174 9.177 2.301) 9.534 2.286 ( 4.304 11.239 1.581) 12.138 2.564 ( -3.708 15.670 0.509) 16.111 2.694 ( -5.411 6.864 -1.878) 8.940 2.939 ( -4.844 6.778 4.186) 9.323 3.162 ( -13.277 -0.909 6.934) 15.006 3.410 ( 6.723 5.657 -3.260) 9.372 3.599 ( 6.128 4.678 -0.067) 7.710 4.091 ( -5.172 -7.048 -8.522) 12.208 4.417 ( 1.301 3.414 -0.536) 3.692 4.446 ( -2.175 -2.998 -4.654) 5.948 4.565 ( 2.581 0.482 -0.780) 2.739 4.709 ( -2.230 0.121 0.615) 2.316 4.885 ( -7.017 -0.747 -1.346) 7.184 4.997 ( -2.320 0.155 0.872) 2.484 5.323 ( -6.405 2.469 4.543) 8.232 5.680 ( 1.000 -0.220 -7.075) 7.149 5.921 ( -1.758 4.620 -1.078) 5.060 5.994 ( -0.613 4.872 0.540) 4.940 6.097 ( -5.196 -10.558 1.019) 11.812 6.151 ( 0.402 -9.510 -1.908) 9.708 6.747 ( 7.247 -2.549 0.084) 7.683 6.922 ( 5.171 -11.475 -0.215) 12.588 7.025 ( 3.693 -2.134 1.327) 4.467 7.378 ( 1.602 -7.327 -1.335) 7.618 7.677 ( 2.098 1.510 1.287) 2.887 7.948 ( -4.234 1.788 0.670) 4.645 8.112 ( 2.171 0.363 1.568) 2.703 8.192 ( 2.102 -4.184 -1.716) 4.987 9.166 ( 3.173 -3.188 -2.693) 5.242 9.248 ( 4.446 0.802 -2.752) 5.290 9.720 ( -1.264 -10.259 7.756) 12.923 10.026 ( -4.973 -10.375 2.707) 11.819 ======================= Grid point 114 (43/112) ======================= q-point: ( 0.29 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 9.245 10.938 5.904) 15.491 1.440 ( 8.494 8.407 6.005) 13.375 1.836 ( -8.432 2.702 -3.680) 9.589 2.066 ( -6.532 8.646 5.165) 12.004 2.358 ( 2.723 10.030 -3.487) 10.962 2.484 ( -7.316 3.903 3.393) 8.959 2.616 ( -2.858 10.500 0.818) 10.912 2.817 ( -7.790 6.463 4.557) 11.101 2.941 ( -0.583 11.113 2.601) 11.428 3.486 ( -0.226 7.021 2.599) 7.489 3.711 ( 3.796 7.206 -6.360) 10.334 3.946 ( -7.313 -1.619 -4.144) 8.560 4.398 ( -0.431 -1.146 -3.869) 4.058 4.454 ( 0.361 1.695 -2.705) 3.212 4.583 ( 0.374 -1.316 0.255) 1.391 4.735 ( 3.282 -1.885 -1.679) 4.140 4.776 ( -1.887 -0.344 -0.733) 2.054 4.961 ( -0.926 -0.109 0.945) 1.328 5.161 ( -8.136 2.136 2.526) 8.783 5.511 ( -13.781 3.351 -6.571) 15.631 5.903 ( 0.804 -1.000 -0.496) 1.376 6.002 ( -1.460 2.792 -0.953) 3.292 6.062 ( 2.034 -11.218 3.284) 11.864 6.157 ( -0.077 -6.679 -1.614) 6.872 6.902 ( 6.832 -3.865 -2.034) 8.109 7.046 ( 4.875 -8.326 -0.938) 9.693 7.117 ( 5.126 -4.354 1.702) 6.938 7.399 ( -0.023 -8.408 -1.670) 8.572 7.716 ( 1.351 0.807 1.513) 2.183 7.858 ( -3.969 1.400 -0.398) 4.227 8.158 ( 2.316 -0.824 2.933) 3.827 8.235 ( 1.377 -3.797 1.334) 4.253 9.273 ( 6.653 -3.434 -1.619) 7.660 9.372 ( 6.741 -1.010 -1.882) 7.072 9.675 ( -3.047 -9.439 5.366) 11.277 9.884 ( -7.920 -6.899 1.886) 10.671 ======================= Grid point 115 (44/112) ======================= q-point: ( 0.43 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 3.423 2.143 7.348) 8.385 1.570 ( -0.311 0.219 9.585) 9.592 1.837 ( 10.307 7.191 -1.281) 12.633 1.970 ( -0.458 11.290 2.420) 11.555 2.232 ( -8.080 4.055 -0.068) 9.041 2.307 ( -16.182 0.515 0.749) 16.208 2.557 ( 7.678 9.066 -2.727) 12.190 2.714 ( -6.149 8.196 -1.651) 10.378 3.118 ( 13.099 15.279 5.921) 20.979 3.379 ( -9.692 10.592 5.230) 15.280 3.765 ( 2.040 6.867 -5.209) 8.857 3.824 ( -3.839 4.367 -2.720) 6.419 4.420 ( 1.861 -2.425 -4.216) 5.208 4.449 ( -0.634 -0.950 -3.943) 4.105 4.623 ( 3.135 -1.847 -0.528) 3.677 4.703 ( -3.602 -1.457 -1.444) 4.145 4.854 ( 5.322 1.136 -1.351) 5.607 4.964 ( -2.940 -0.763 -4.177) 5.165 5.035 ( 1.732 2.557 3.797) 4.894 5.217 ( -12.319 2.700 -3.037) 12.972 5.927 ( 1.323 -3.183 0.935) 3.572 5.961 ( -1.876 -2.363 1.030) 3.188 6.112 ( 2.037 -6.717 -0.446) 7.033 6.145 ( -1.043 -5.742 -1.442) 6.012 7.026 ( 4.489 -3.892 -2.452) 6.427 7.085 ( -0.814 -4.086 -1.989) 4.617 7.250 ( 6.404 -8.780 1.431) 10.961 7.362 ( -3.638 -9.353 -0.063) 10.036 7.743 ( 1.421 0.971 0.325) 1.751 7.786 ( -2.693 1.170 -0.560) 2.989 8.208 ( 2.150 -2.011 3.687) 4.718 8.241 ( -0.758 -2.974 3.278) 4.491 9.435 ( 7.894 -6.040 -0.297) 9.944 9.525 ( 7.346 -0.940 -0.132) 7.407 9.585 ( -5.287 -8.964 2.380) 10.675 9.703 ( -8.656 -3.450 1.028) 9.374 ======================= Grid point 119 (45/112) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.000 16.261 2.990) 16.534 1.637 ( 0.000 16.092 3.925) 16.564 2.293 ( 0.000 5.751 -3.857) 6.924 2.314 ( 0.000 5.591 -2.451) 6.105 2.448 ( 0.000 9.363 2.076) 9.590 2.797 ( 0.000 2.066 2.361) 3.138 2.922 ( 0.000 -2.925 6.157) 6.816 3.114 ( 0.000 15.623 -3.528) 16.016 3.115 ( 0.000 -7.266 -2.595) 7.716 3.553 ( 0.000 3.742 -1.561) 4.055 3.603 ( 0.000 8.019 6.590) 10.380 3.969 ( 0.000 -8.007 -10.799) 13.443 4.462 ( 0.000 -3.787 -5.283) 6.500 4.468 ( 0.000 2.910 -4.508) 5.366 4.530 ( 0.000 5.350 2.104) 5.749 4.823 ( 0.000 4.236 4.799) 6.401 4.926 ( 0.000 0.285 0.492) 0.569 5.075 ( 0.000 1.008 -1.529) 1.831 5.427 ( 0.000 -0.661 7.534) 7.563 5.602 ( 0.000 -1.290 1.415) 1.915 5.837 ( 0.000 -8.011 2.040) 8.267 5.950 ( 0.000 -7.418 -3.355) 8.142 6.121 ( 0.000 0.308 -2.574) 2.593 6.170 ( 0.000 5.739 -2.415) 6.227 6.630 ( 0.000 0.176 1.423) 1.434 6.697 ( 0.000 -4.054 0.514) 4.087 6.926 ( 0.000 -3.067 0.681) 3.142 7.198 ( 0.000 -8.264 -0.373) 8.272 7.675 ( 0.000 0.687 0.347) 0.770 7.994 ( 0.000 -6.047 -4.007) 7.254 8.067 ( 0.000 1.442 4.176) 4.418 8.108 ( 0.000 -1.270 2.235) 2.571 9.064 ( 0.000 -1.748 -4.480) 4.809 9.225 ( 0.000 -0.353 -4.047) 4.063 9.550 ( 0.000 -6.642 7.031) 9.673 9.848 ( 0.000 -10.632 0.274) 10.635 ======================= Grid point 120 (46/112) ======================= q-point: ( 0.14 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 5.039 15.264 2.389) 16.251 1.608 ( -1.584 13.734 3.994) 14.391 2.163 ( -12.587 3.700 -6.235) 14.526 2.315 ( 1.261 6.758 -2.845) 7.441 2.486 ( 2.205 8.502 4.387) 9.817 2.648 ( -9.608 -1.570 6.040) 11.456 2.889 ( -4.399 3.499 0.704) 5.665 3.022 ( -6.454 -3.878 3.149) 8.161 3.174 ( 2.649 13.412 -3.929) 14.225 3.606 ( 4.372 8.308 0.045) 9.389 3.676 ( 5.886 2.250 0.945) 6.372 3.956 ( -1.056 -5.719 -9.383) 11.039 4.383 ( -3.272 -2.921 -5.944) 7.387 4.507 ( 1.648 4.856 -1.036) 5.232 4.602 ( 4.498 2.358 -1.360) 5.258 4.741 ( -6.366 2.774 3.041) 7.581 4.878 ( -5.304 1.188 -0.422) 5.452 5.015 ( -2.681 1.871 3.043) 4.466 5.344 ( -6.583 -0.555 5.843) 8.820 5.618 ( -1.887 -5.176 -0.314) 5.519 5.821 ( -0.990 -9.144 2.277) 9.475 5.965 ( 0.473 -6.388 -4.092) 7.601 6.062 ( -2.888 3.349 -0.710) 4.479 6.148 ( -1.765 6.214 -1.860) 6.722 6.700 ( 4.903 -1.246 -0.447) 5.079 6.766 ( 6.298 -4.067 1.236) 7.598 6.971 ( 3.537 -3.105 0.338) 4.719 7.210 ( 0.807 -8.621 -0.191) 8.661 7.693 ( 1.462 0.451 1.019) 1.838 7.955 ( -3.249 -1.598 -1.606) 3.961 8.086 ( 1.442 -4.398 3.249) 5.655 8.108 ( 0.045 -1.218 2.321) 2.622 9.107 ( 3.713 -1.729 -3.762) 5.561 9.253 ( 2.712 -0.866 -4.164) 5.044 9.544 ( -0.645 -6.290 6.108) 8.791 9.821 ( -2.554 -9.527 -0.014) 9.863 ======================= Grid point 121 (47/112) ======================= q-point: ( 0.29 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 2.169 8.536 4.197) 9.756 1.621 ( 1.438 9.862 3.205) 10.469 1.906 ( -8.079 3.245 -4.313) 9.716 2.236 ( -7.143 7.694 4.397) 11.383 2.489 ( -1.973 -3.001 -3.157) 4.782 2.532 ( -4.439 5.823 0.351) 7.330 2.695 ( -10.099 2.140 1.356) 10.412 2.915 ( -2.812 3.352 3.683) 5.719 3.258 ( 5.869 15.667 -0.931) 16.756 3.669 ( 0.191 8.415 3.431) 9.089 3.819 ( 6.261 2.842 -6.843) 9.700 3.935 ( -0.480 0.002 -5.436) 5.457 4.340 ( -0.702 -3.057 -4.968) 5.876 4.546 ( 0.319 5.274 -0.703) 5.330 4.564 ( -5.740 0.580 -0.366) 5.781 4.695 ( 0.447 -3.218 -3.127) 4.509 4.801 ( 1.261 4.091 1.174) 4.439 4.973 ( -1.811 1.466 4.483) 5.053 5.183 ( -7.406 0.042 3.881) 8.361 5.473 ( -10.423 -6.258 -1.551) 12.256 5.799 ( -0.539 -7.448 2.468) 7.865 5.957 ( -3.075 3.041 -0.608) 4.367 6.031 ( 1.364 -3.593 -3.389) 5.124 6.135 ( 0.125 3.352 -0.811) 3.451 6.811 ( 5.444 -3.203 -1.280) 6.444 6.920 ( 6.670 -3.880 0.382) 7.725 7.045 ( 2.983 -3.694 0.165) 4.751 7.217 ( -0.463 -8.746 1.241) 8.846 7.725 ( 1.344 0.370 1.425) 1.994 7.874 ( -3.895 0.297 0.085) 3.907 8.109 ( 0.615 -4.184 3.552) 5.523 8.122 ( 1.205 -6.089 3.642) 7.197 9.209 ( 5.601 -1.990 -2.331) 6.384 9.342 ( 5.382 -2.122 -3.889) 6.971 9.518 ( -1.922 -5.328 3.851) 6.849 9.742 ( -4.741 -6.990 -0.704) 8.476 ======================= Grid point 122 (48/112) ======================= q-point: ( 0.43 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -1.826 3.972 4.700) 6.419 1.600 ( -2.720 2.882 7.392) 8.387 1.921 ( 9.147 0.007 -0.255) 9.150 2.207 ( -4.059 7.880 0.029) 8.864 2.229 ( -7.159 -2.413 0.607) 7.579 2.386 ( -8.471 10.766 -2.330) 13.895 2.712 ( 6.019 5.096 -3.188) 8.507 2.837 ( -5.026 3.815 -1.334) 6.449 3.424 ( 8.838 13.141 2.930) 16.105 3.597 ( -6.486 9.257 3.350) 11.789 3.911 ( 2.580 6.467 -6.179) 9.309 3.939 ( -0.001 4.865 -3.988) 6.290 4.353 ( 1.950 -3.119 -2.515) 4.457 4.424 ( -4.739 -1.099 -0.462) 4.887 4.603 ( 2.867 0.029 -2.233) 3.635 4.664 ( -2.406 -2.293 -2.838) 4.370 4.881 ( 3.470 1.774 -0.837) 3.986 4.940 ( -1.820 -0.569 -0.644) 2.013 5.093 ( 1.372 2.299 4.701) 5.410 5.240 ( -10.207 -1.030 0.166) 10.260 5.810 ( 1.675 -5.141 2.712) 6.049 5.870 ( -3.837 -1.705 2.100) 4.695 6.083 ( 2.512 -1.317 -3.582) 4.569 6.125 ( -1.244 0.894 -2.299) 2.763 6.925 ( 4.779 -4.643 -1.899) 6.929 6.991 ( -0.648 -4.257 -2.405) 4.933 7.114 ( 3.823 -5.298 2.717) 7.076 7.185 ( -2.490 -7.367 2.999) 8.335 7.754 ( 1.595 0.537 1.018) 1.967 7.800 ( -2.832 0.574 0.644) 2.961 8.126 ( 0.828 -5.674 4.430) 7.245 8.136 ( -0.006 -6.755 4.495) 8.114 9.334 ( 5.748 -3.149 -0.875) 6.613 9.433 ( -1.788 -4.734 -0.189) 5.064 9.494 ( 4.249 -2.678 -1.293) 5.187 9.623 ( -6.168 -4.444 -1.539) 7.757 ======================= Grid point 126 (49/112) ======================= q-point: ( 0.00 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 0.000 14.812 -1.530) 14.891 1.951 ( 0.000 13.846 1.739) 13.955 2.277 ( 0.000 -6.090 -3.681) 7.116 2.377 ( 0.000 -1.033 -4.855) 4.963 2.618 ( 0.000 6.527 5.783) 8.720 2.795 ( 0.000 -2.098 2.773) 3.477 2.848 ( 0.000 -0.318 8.594) 8.599 3.014 ( 0.000 -3.513 1.578) 3.851 3.406 ( 0.000 10.674 -6.588) 12.543 3.595 ( 0.000 0.220 -1.700) 1.714 3.702 ( 0.000 2.448 0.041) 2.448 3.827 ( 0.000 -5.446 -9.531) 10.977 4.400 ( 0.000 -1.439 -4.582) 4.803 4.475 ( 0.000 -2.141 -4.158) 4.677 4.680 ( 0.000 8.042 3.910) 8.942 4.881 ( 0.000 0.387 4.156) 4.174 4.994 ( 0.000 5.843 0.629) 5.877 5.112 ( 0.000 2.042 -1.144) 2.340 5.395 ( 0.000 -1.428 8.466) 8.586 5.534 ( 0.000 -5.567 6.471) 8.536 5.717 ( 0.000 -2.129 -1.694) 2.721 5.824 ( 0.000 -5.148 -2.362) 5.664 6.153 ( 0.000 2.274 1.177) 2.561 6.234 ( 0.000 0.343 -0.158) 0.377 6.670 ( 0.000 3.441 -1.834) 3.900 6.673 ( 0.000 1.045 -1.105) 1.521 6.861 ( 0.000 -2.746 1.147) 2.976 7.023 ( 0.000 -8.380 -0.230) 8.383 7.696 ( 0.000 1.725 0.246) 1.743 7.861 ( 0.000 -6.143 -1.889) 6.427 8.083 ( 0.000 0.316 3.255) 3.270 8.094 ( 0.000 -0.428 2.045) 2.089 9.063 ( 0.000 1.554 -5.376) 5.596 9.189 ( 0.000 -2.918 -5.117) 5.890 9.471 ( 0.000 -0.904 4.894) 4.977 9.648 ( 0.000 -8.488 0.484) 8.502 ======================= Grid point 127 (50/112) ======================= q-point: ( 0.14 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 1.847 13.647 -1.390) 13.842 1.879 ( -4.354 12.398 2.595) 13.394 2.177 ( -12.461 -2.819 -4.183) 13.443 2.331 ( 2.036 -5.974 -4.686) 7.861 2.620 ( -12.547 3.635 4.748) 13.899 2.677 ( 3.764 7.312 4.704) 9.474 2.870 ( -5.969 -3.389 1.632) 7.055 2.962 ( -0.427 -2.659 4.996) 5.676 3.438 ( 2.668 9.989 -5.063) 11.512 3.656 ( 5.568 -1.827 -1.574) 6.068 3.746 ( 3.364 3.464 -0.178) 4.832 3.860 ( 2.699 -3.609 -9.562) 10.570 4.353 ( -2.395 0.847 -3.844) 4.608 4.539 ( 3.854 -3.959 -4.516) 7.136 4.666 ( -1.603 5.930 1.695) 6.373 4.805 ( -6.508 1.901 1.142) 6.876 4.962 ( -2.733 6.386 1.600) 7.128 5.072 ( -2.324 2.928 3.146) 4.886 5.314 ( -6.437 -1.470 7.752) 10.183 5.477 ( -5.941 -7.920 5.721) 11.435 5.705 ( -0.668 -1.826 -0.440) 1.993 5.832 ( 1.537 -6.069 -3.384) 7.116 6.142 ( -0.923 4.035 0.966) 4.250 6.238 ( -1.117 1.745 -1.208) 2.398 6.714 ( 3.748 2.214 -1.858) 4.733 6.727 ( 4.818 0.015 -0.831) 4.889 6.905 ( 3.362 -2.806 0.642) 4.426 7.034 ( 0.964 -8.044 0.905) 8.152 7.712 ( 1.368 1.714 0.810) 2.338 7.872 ( 0.769 -5.370 -1.568) 5.647 8.039 ( -3.049 -0.403 4.173) 5.184 8.077 ( -1.883 -1.666 2.494) 3.541 9.102 ( 3.454 1.261 -4.746) 6.004 9.214 ( 2.369 -2.767 -5.011) 6.195 9.470 ( -0.159 -0.765 4.036) 4.111 9.638 ( -0.987 -7.851 0.031) 7.912 ======================= Grid point 128 (51/112) ======================= q-point: ( 0.29 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -3.810 6.230 3.846) 8.253 1.829 ( -7.090 8.692 -0.688) 11.238 1.943 ( -6.071 1.275 -0.110) 6.205 2.320 ( -8.170 -9.918 -1.808) 12.976 2.406 ( -3.104 8.393 0.401) 8.958 2.663 ( -2.165 0.910 -1.215) 2.644 2.751 ( -2.437 6.121 0.203) 6.592 2.950 ( -1.980 -0.230 1.761) 2.660 3.520 ( 5.069 9.711 -1.441) 11.048 3.778 ( 1.790 1.241 -2.048) 2.990 3.821 ( 5.896 -1.494 0.086) 6.083 3.930 ( 3.392 -1.140 -7.906) 8.678 4.322 ( -0.328 2.712 -2.615) 3.782 4.588 ( -2.795 -4.090 -1.644) 5.220 4.612 ( -1.413 1.522 -4.491) 4.948 4.650 ( -5.369 3.273 -1.109) 6.385 4.928 ( 0.131 7.175 3.475) 7.973 5.025 ( -2.560 3.268 5.907) 7.220 5.168 ( -5.976 -1.302 5.889) 8.490 5.315 ( -7.789 -8.035 3.583) 11.750 5.711 ( 1.438 -0.816 0.932) 1.898 5.895 ( 4.198 -7.324 -3.234) 9.041 6.068 ( -6.404 5.458 -0.583) 8.434 6.191 ( -2.739 1.188 -0.977) 3.141 6.800 ( 4.040 1.434 -1.796) 4.648 6.858 ( 6.302 -2.214 -0.603) 6.707 6.966 ( 1.862 -3.237 0.602) 3.783 7.057 ( 0.914 -6.419 2.410) 6.917 7.746 ( 1.598 1.933 1.684) 3.021 7.870 ( -1.520 -1.160 -0.205) 1.923 7.989 ( -1.023 -4.713 5.105) 7.022 8.029 ( -2.165 -4.042 3.462) 5.745 9.198 ( 5.113 0.790 -3.332) 6.153 9.291 ( 4.684 -2.696 -4.553) 7.067 9.457 ( -1.257 -0.573 2.091) 2.506 9.601 ( -2.629 -6.368 -0.997) 6.961 ======================= Grid point 129 (52/112) ======================= q-point: ( 0.43 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -2.226 4.497 4.184) 6.533 1.703 ( -4.419 6.738 3.699) 8.867 1.870 ( 2.701 -3.825 2.350) 5.239 2.060 ( -12.948 -8.605 1.475) 15.616 2.466 ( 7.005 11.634 -3.764) 14.092 2.623 ( -6.258 10.869 -4.005) 13.166 2.757 ( 5.238 -0.734 -4.027) 6.648 2.875 ( -4.878 -0.333 -2.231) 5.374 3.643 ( 5.849 8.447 0.621) 10.293 3.747 ( -3.555 5.885 -0.332) 6.884 3.942 ( 3.985 -4.212 -2.100) 6.167 3.978 ( 0.564 -2.073 -5.033) 5.472 4.349 ( 3.008 3.964 -1.358) 5.158 4.452 ( -6.434 4.066 -1.349) 7.730 4.586 ( 0.300 -3.107 -2.850) 4.227 4.617 ( -1.611 -1.951 -2.587) 3.618 4.943 ( 0.635 4.408 2.088) 4.919 4.968 ( -2.132 3.453 3.480) 5.346 5.108 ( 0.834 -1.199 4.739) 4.959 5.177 ( -4.957 -4.508 3.362) 7.497 5.774 ( 4.636 1.670 1.605) 5.182 5.908 ( -7.545 4.432 0.775) 8.785 6.001 ( 5.366 -6.255 -2.849) 8.720 6.112 ( -4.697 -2.734 -2.158) 5.848 6.881 ( 3.372 0.463 -0.621) 3.460 6.931 ( -0.558 -0.980 -0.637) 1.296 7.010 ( 3.119 -4.668 1.625) 5.845 7.059 ( -1.024 -5.118 1.847) 5.536 7.779 ( 1.633 2.177 2.144) 3.464 7.822 ( -2.358 1.709 1.821) 3.435 7.986 ( 0.291 -7.121 4.433) 8.393 7.997 ( -0.840 -6.202 4.178) 7.525 9.308 ( 4.893 0.456 -1.894) 5.267 9.382 ( 0.430 -0.768 -2.163) 2.336 9.431 ( 1.803 -2.805 -1.329) 3.590 9.524 ( -4.447 -4.837 -2.109) 6.901 ======================= Grid point 133 (53/112) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 0.000 -10.340 -4.903) 11.443 2.038 ( 0.000 10.340 -4.903) 11.443 2.253 ( 0.000 -8.905 1.306) 9.000 2.253 ( 0.000 8.905 1.306) 9.000 2.724 ( 0.000 -4.393 5.201) 6.808 2.724 ( 0.000 4.393 5.201) 6.808 2.923 ( 0.000 -5.352 3.451) 6.368 2.923 ( 0.000 5.352 3.451) 6.368 3.556 ( 0.000 -4.253 -4.290) 6.041 3.556 ( 0.000 4.253 -4.290) 6.041 3.745 ( 0.000 -2.583 -5.601) 6.168 3.745 ( 0.000 2.583 -5.601) 6.168 4.415 ( 0.000 -2.610 -2.800) 3.828 4.415 ( 0.000 2.610 -2.800) 3.828 4.827 ( 0.000 -5.412 2.826) 6.105 4.827 ( 0.000 5.412 2.826) 6.105 5.106 ( 0.000 -3.500 -0.769) 3.583 5.106 ( 0.000 3.500 -0.769) 3.583 5.418 ( 0.000 -4.174 8.784) 9.725 5.418 ( 0.000 4.174 8.784) 9.725 5.735 ( 0.000 -3.128 -1.742) 3.580 5.735 ( 0.000 3.128 -1.742) 3.580 6.205 ( 0.000 -2.466 1.600) 2.940 6.205 ( 0.000 2.466 1.600) 2.940 6.708 ( 0.000 -1.130 -3.205) 3.399 6.708 ( 0.000 1.130 -3.205) 3.399 6.873 ( 0.000 -5.121 1.301) 5.284 6.873 ( 0.000 5.121 1.301) 5.284 7.755 ( 0.000 -4.016 -0.515) 4.049 7.755 ( 0.000 4.016 -0.515) 4.049 8.087 ( 0.000 -0.204 2.367) 2.375 8.087 ( 0.000 0.204 2.367) 2.375 9.119 ( 0.000 -3.461 -5.666) 6.640 9.119 ( 0.000 3.461 -5.666) 6.640 9.510 ( 0.000 -4.539 2.448) 5.157 9.510 ( 0.000 4.539 2.448) 5.157 ======================= Grid point 135 (54/112) ======================= q-point: ( 0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -4.770 -7.955 -2.546) 9.619 2.041 ( -4.770 7.955 -2.547) 9.619 2.136 ( -3.443 -10.421 -0.495) 10.986 2.136 ( -3.443 10.421 -0.495) 10.986 2.723 ( -6.781 -4.809 0.974) 8.370 2.723 ( -6.781 4.809 0.974) 8.370 2.875 ( 1.051 -5.284 5.727) 7.863 2.875 ( 1.051 5.284 5.727) 7.863 3.587 ( 3.002 -4.894 -3.077) 6.514 3.587 ( 3.002 4.894 -3.077) 6.514 3.800 ( 3.937 -2.412 -5.822) 7.430 3.800 ( 3.937 2.412 -5.822) 7.430 4.425 ( 0.855 -5.516 -2.550) 6.136 4.425 ( 0.855 5.516 -2.550) 6.136 4.782 ( -4.143 -3.997 0.026) 5.757 4.782 ( -4.143 3.997 0.026) 5.757 5.080 ( -1.755 -3.319 1.352) 3.990 5.080 ( -1.755 3.319 1.352) 3.990 5.336 ( -6.852 -4.524 9.115) 12.268 5.336 ( -6.852 4.524 9.115) 12.268 5.728 ( -0.073 -3.537 -1.692) 3.922 5.728 ( -0.073 3.537 -1.692) 3.922 6.219 ( 0.165 -2.980 0.417) 3.013 6.219 ( 0.165 2.980 0.417) 3.013 6.744 ( 3.007 -0.466 -3.488) 4.629 6.744 ( 3.007 0.466 -3.488) 4.629 6.901 ( 2.552 -3.755 2.246) 5.065 6.901 ( 2.552 3.755 2.246) 5.065 7.771 ( 1.426 -4.004 0.023) 4.250 7.771 ( 1.426 4.004 0.023) 4.250 8.048 ( -3.367 -1.036 2.972) 4.609 8.048 ( -3.367 1.036 2.972) 4.609 9.150 ( 2.857 -3.047 -5.240) 6.701 9.150 ( 2.857 3.047 -5.240) 6.701 9.509 ( -0.232 -4.335 1.750) 4.680 9.509 ( -0.232 4.335 1.750) 4.680 ======================= Grid point 137 (55/112) ======================= q-point: ( 0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -8.330 -3.963 1.775) 9.394 1.847 ( -8.330 3.963 1.775) 9.394 2.097 ( -6.586 -10.908 -0.887) 12.773 2.097 ( -6.586 10.908 -0.887) 12.773 2.578 ( -1.244 -7.166 -1.525) 7.432 2.578 ( -1.244 7.166 -1.525) 7.432 2.894 ( -1.445 -5.371 0.391) 5.575 2.894 ( -1.445 5.371 0.391) 5.575 3.685 ( 5.724 -6.813 -0.732) 8.929 3.685 ( 5.724 6.813 -0.732) 8.929 3.869 ( 1.986 -3.802 -4.840) 6.467 3.869 ( 1.986 3.802 -4.840) 6.467 4.444 ( 0.829 -7.609 -2.109) 7.939 4.444 ( 0.829 7.609 -2.109) 7.939 4.670 ( -5.602 -1.389 -3.015) 6.512 4.670 ( -5.602 1.389 -3.015) 6.512 5.051 ( -0.932 -3.136 3.893) 5.085 5.051 ( -0.932 3.136 3.893) 5.085 5.175 ( -6.932 -4.233 7.457) 11.026 5.175 ( -6.932 4.233 7.457) 11.026 5.758 ( 3.150 -5.044 -0.940) 6.021 5.758 ( 3.150 5.044 -0.940) 6.021 6.167 ( -5.229 -3.435 -1.080) 6.349 6.167 ( -5.229 3.435 -1.080) 6.349 6.828 ( 4.557 -0.961 -2.099) 5.109 6.828 ( 4.557 0.961 -2.099) 5.109 6.958 ( 1.988 -2.817 2.248) 4.116 6.958 ( 1.988 2.817 2.248) 4.116 7.808 ( 1.817 -3.850 1.259) 4.440 7.808 ( 1.817 3.850 1.259) 4.440 7.965 ( -3.908 -1.742 3.913) 5.798 7.965 ( -3.908 1.742 3.913) 5.798 9.235 ( 4.807 -2.528 -4.189) 6.859 9.235 ( 4.807 2.528 -4.189) 6.859 9.492 ( -1.550 -3.792 0.206) 4.102 9.492 ( -1.550 3.792 0.206) 4.102 ======================= Grid point 139 (56/112) ======================= q-point: ( 0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 0.825 -4.133 2.773) 5.045 1.759 ( 0.825 4.133 2.773) 5.045 1.883 ( -9.979 -7.878 2.797) 13.018 1.883 ( -9.979 7.878 2.797) 13.018 2.667 ( 6.926 -7.162 -4.830) 11.072 2.667 ( 6.926 7.162 -4.830) 11.072 2.811 ( -5.827 -6.006 -3.636) 9.124 2.811 ( -5.827 6.006 -3.636) 9.124 3.803 ( 4.794 -7.342 -0.588) 8.788 3.803 ( 4.794 7.342 -0.588) 8.788 3.874 ( -1.611 -6.019 -2.561) 6.737 3.874 ( -1.611 6.019 -2.561) 6.737 4.474 ( 2.471 -6.218 -2.115) 7.017 4.474 ( 2.471 6.218 -2.115) 7.017 4.556 ( -4.929 -3.994 -2.572) 6.846 4.556 ( -4.930 3.994 -2.572) 6.846 5.041 ( 0.254 -3.589 4.191) 5.524 5.041 ( 0.254 3.589 4.191) 5.524 5.072 ( -2.791 -4.660 4.838) 7.274 5.072 ( -2.791 4.660 4.838) 7.274 5.862 ( 6.395 -6.209 -0.406) 8.922 5.862 ( 6.395 6.209 -0.406) 8.922 6.019 ( -7.807 -5.607 -0.849) 9.649 6.019 ( -7.807 5.607 -0.849) 9.649 6.920 ( 3.583 -2.649 -0.396) 4.474 6.920 ( 3.583 2.649 -0.396) 4.474 6.970 ( -0.937 -3.024 1.097) 3.350 6.970 ( -0.937 3.024 1.097) 3.350 7.846 ( 1.859 -3.304 2.724) 4.669 7.846 ( 1.859 3.304 2.724) 4.669 7.893 ( -2.692 -2.508 3.868) 5.338 7.893 ( -2.692 2.508 3.868) 5.338 9.343 ( 5.033 -2.620 -2.874) 6.360 9.343 ( 5.033 2.620 -2.874) 6.360 9.438 ( -3.575 -3.132 -1.415) 4.959 9.438 ( -3.575 3.132 -1.415) 4.959 ======================= Grid point 182 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 0.000 12.031) 12.031 0.929 ( 0.000 0.000 22.470) 22.470 0.953 ( 0.000 0.000 -9.549) 9.549 1.779 ( 0.000 0.000 30.785) 30.785 1.905 ( 0.000 0.000 -16.245) 16.245 2.098 ( 0.000 0.000 5.879) 5.879 2.336 ( 0.000 0.000 -4.464) 4.464 2.739 ( 0.000 0.000 19.052) 19.052 2.741 ( 0.000 0.000 -7.124) 7.124 3.618 ( 0.000 0.000 -20.983) 20.983 3.921 ( 0.000 0.000 19.016) 19.016 4.417 ( 0.000 0.000 3.199) 3.199 4.433 ( 0.000 0.000 1.426) 1.426 4.481 ( 0.000 0.000 -7.041) 7.041 4.513 ( 0.000 0.000 -2.111) 2.111 4.788 ( 0.000 0.000 4.589) 4.589 4.850 ( 0.000 0.000 -13.624) 13.624 4.983 ( 0.000 0.000 -3.919) 3.919 5.181 ( 0.000 0.000 1.223) 1.223 5.226 ( 0.000 0.000 -1.344) 1.344 5.662 ( 0.000 0.000 -0.524) 0.524 5.670 ( 0.000 0.000 -0.365) 0.365 6.792 ( 0.000 0.000 9.671) 9.671 6.958 ( 0.000 0.000 2.744) 2.744 6.963 ( 0.000 0.000 0.579) 0.579 7.145 ( 0.000 0.000 5.466) 5.466 7.240 ( 0.000 0.000 1.308) 1.308 7.354 ( 0.000 0.000 -11.068) 11.068 7.388 ( 0.000 0.000 -5.053) 5.053 7.523 ( 0.000 0.000 -13.374) 13.374 7.853 ( 0.000 0.000 2.484) 2.484 7.966 ( 0.000 0.000 -2.353) 2.353 9.075 ( 0.000 0.000 9.225) 9.225 9.327 ( 0.000 0.000 -3.609) 3.609 10.505 ( 0.000 0.000 14.498) 14.498 11.041 ( 0.000 0.000 -9.505) 9.505 ======================= Grid point 183 (58/112) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 14.367 0.000 8.990) 16.948 0.996 ( 7.380 0.000 18.337) 19.766 1.057 ( 9.059 0.000 -8.500) 12.422 1.826 ( -2.217 0.000 -16.050) 16.203 1.979 ( 12.881 0.000 28.151) 30.958 2.050 ( -4.463 0.000 5.779) 7.302 2.285 ( -4.705 0.000 -4.437) 6.467 2.555 ( -8.432 0.000 12.282) 14.898 2.890 ( 4.596 0.000 1.840) 4.951 3.551 ( -5.485 0.000 -11.562) 12.797 3.921 ( -2.261 0.000 7.580) 7.910 4.334 ( -7.112 0.000 1.088) 7.195 4.379 ( -6.842 0.000 -5.153) 8.566 4.440 ( 0.675 0.000 1.466) 1.614 4.517 ( 0.400 0.000 -1.869) 1.911 4.754 ( -5.804 0.000 -8.368) 10.184 4.776 ( -0.997 0.000 4.109) 4.228 4.957 ( -2.330 0.000 -3.700) 4.373 5.134 ( -3.026 0.000 -0.432) 3.056 5.174 ( -5.313 0.000 -2.079) 5.705 5.689 ( 2.614 0.000 -1.071) 2.825 5.738 ( 4.227 0.000 -2.163) 4.748 6.766 ( 0.210 0.000 9.075) 9.078 6.959 ( 0.258 0.000 1.575) 1.596 7.107 ( 7.659 0.000 -4.224) 8.746 7.158 ( 1.194 0.000 5.011) 5.151 7.286 ( 3.984 0.000 1.913) 4.419 7.374 ( -1.276 0.000 -4.216) 4.405 7.430 ( 5.383 0.000 -12.642) 13.740 7.596 ( 6.702 0.000 -12.395) 14.091 7.869 ( 1.347 0.000 1.926) 2.351 7.968 ( 0.134 0.000 -2.220) 2.224 9.163 ( 7.955 0.000 8.760) 11.833 9.382 ( 5.044 0.000 -2.217) 5.509 10.441 ( -5.733 0.000 13.407) 14.581 10.846 ( -15.577 0.000 -2.635) 15.798 ======================= Grid point 184 (59/112) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 16.983 0.000 6.463) 18.171 1.265 ( 16.928 0.000 11.022) 20.200 1.305 ( 13.342 0.000 -6.615) 14.892 1.806 ( 2.643 0.000 -14.267) 14.510 1.909 ( -8.639 0.000 5.496) 10.239 2.138 ( -8.955 0.000 -4.426) 9.989 2.246 ( 1.511 0.000 17.636) 17.701 2.426 ( 2.337 0.000 18.370) 18.518 2.880 ( -5.171 0.000 5.918) 7.859 3.474 ( 0.953 0.000 -6.660) 6.728 3.746 ( -13.704 0.000 7.222) 15.490 4.095 ( -12.849 0.000 -4.200) 13.518 4.356 ( 3.413 0.000 -3.526) 4.907 4.461 ( 1.276 0.000 1.550) 2.008 4.526 ( 0.239 0.000 -0.944) 0.974 4.686 ( -0.465 0.000 -9.970) 9.981 4.755 ( -0.676 0.000 2.511) 2.600 4.891 ( -3.611 0.000 -3.074) 4.742 5.019 ( -8.127 0.000 -1.404) 8.247 5.071 ( -3.150 0.000 -3.512) 4.717 5.753 ( 3.089 0.000 -1.061) 3.266 5.813 ( 2.515 0.000 -1.691) 3.030 6.797 ( 2.276 0.000 5.377) 5.839 6.964 ( -0.225 0.000 0.615) 0.655 7.193 ( 2.005 0.000 3.766) 4.267 7.239 ( 5.238 0.000 -3.446) 6.270 7.338 ( -2.016 0.000 -2.296) 3.055 7.363 ( 2.389 0.000 2.637) 3.558 7.547 ( 5.571 0.000 -13.984) 15.053 7.733 ( 4.084 0.000 -13.530) 14.133 7.904 ( 1.795 0.000 0.774) 1.954 7.969 ( -0.067 0.000 -1.831) 1.832 9.392 ( 12.537 0.000 7.833) 14.782 9.529 ( 8.284 0.000 1.049) 8.350 10.278 ( -8.937 0.000 11.050) 14.212 10.488 ( -16.257 0.000 3.182) 16.566 ======================= Grid point 185 (60/112) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 15.412 0.000 5.447) 16.347 1.573 ( 5.937 0.000 -2.153) 6.315 1.656 ( 18.149 0.000 9.441) 20.458 1.711 ( -4.545 0.000 2.204) 5.051 1.910 ( -12.027 0.000 -4.550) 12.859 1.948 ( 2.485 0.000 -1.268) 2.790 2.071 ( -3.215 0.000 7.267) 7.946 2.356 ( -15.149 0.000 -0.294) 15.152 2.980 ( 16.457 0.000 18.846) 25.020 3.381 ( -18.944 0.000 12.285) 22.579 3.600 ( 9.054 0.000 -4.710) 10.206 3.829 ( -11.803 0.000 -3.695) 12.368 4.480 ( 7.703 0.000 -4.440) 8.891 4.492 ( 1.528 0.000 1.464) 2.116 4.520 ( -0.875 0.000 0.616) 1.070 4.647 ( -5.943 0.000 -8.074) 10.025 4.761 ( 1.443 0.000 -0.032) 1.444 4.814 ( -3.318 0.000 -1.982) 3.865 4.915 ( 0.695 0.000 -5.316) 5.361 4.990 ( -4.371 0.000 -6.665) 7.970 5.813 ( 2.262 0.000 -0.065) 2.263 5.840 ( -0.072 0.000 -0.072) 0.102 6.860 ( 3.518 0.000 2.127) 4.111 6.932 ( -2.766 0.000 0.596) 2.829 7.241 ( 2.340 0.000 1.986) 3.070 7.291 ( -2.321 0.000 -0.102) 2.323 7.334 ( 3.462 0.000 -0.670) 3.526 7.380 ( -0.733 0.000 1.615) 1.773 7.664 ( 5.153 0.000 -13.927) 14.850 7.749 ( -2.194 0.000 -13.961) 14.132 7.940 ( 1.402 0.000 -0.332) 1.440 7.962 ( -0.667 0.000 -1.202) 1.374 9.649 ( 9.845 0.000 7.933) 12.643 9.701 ( 5.806 0.000 4.935) 7.620 10.104 ( -5.104 0.000 7.468) 9.046 10.184 ( -11.349 0.000 3.743) 11.950 ======================= Grid point 189 (61/112) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 22.936 8.100) 24.324 0.997 ( 0.000 6.798 18.577) 19.782 1.161 ( 0.000 17.462 -6.240) 18.544 1.763 ( 0.000 2.759 24.526) 24.680 1.908 ( 0.000 0.652 -12.892) 12.908 2.273 ( 0.000 10.818 7.145) 12.964 2.433 ( 0.000 8.269 -3.407) 8.944 2.777 ( 0.000 3.509 -9.123) 9.775 2.799 ( 0.000 7.586 18.531) 20.024 3.594 ( 0.000 -2.297 -17.462) 17.613 3.754 ( 0.000 -10.969 17.111) 20.325 4.319 ( 0.000 -9.947 -8.843) 13.310 4.366 ( 0.000 -1.370 2.763) 3.084 4.527 ( 0.000 2.307 2.294) 3.253 4.564 ( 0.000 -0.808 -3.758) 3.843 4.700 ( 0.000 -2.663 -1.725) 3.173 4.944 ( 0.000 3.994 -5.280) 6.620 4.976 ( 0.000 -0.505 -2.830) 2.874 5.276 ( 0.000 4.710 -0.430) 4.730 5.291 ( 0.000 8.737 -2.190) 9.007 5.698 ( 0.000 2.791 -0.663) 2.868 5.700 ( 0.000 3.519 -1.100) 3.687 6.705 ( 0.000 -13.427 3.626) 13.908 6.739 ( 0.000 -14.395 1.505) 14.474 6.808 ( 0.000 -2.954 6.059) 6.740 7.129 ( 0.000 -1.082 6.030) 6.126 7.262 ( 0.000 -8.488 -11.035) 13.922 7.426 ( 0.000 10.910 2.547) 11.203 7.475 ( 0.000 -2.989 -9.290) 9.759 7.656 ( 0.000 16.178 -9.644) 18.834 7.898 ( 0.000 4.126 2.908) 5.048 8.019 ( 0.000 3.940 -2.299) 4.562 9.089 ( 0.000 1.203 6.593) 6.702 9.287 ( 0.000 -3.642 -3.231) 4.868 10.418 ( 0.000 -8.028 13.493) 15.701 10.849 ( 0.000 -16.185 -3.922) 16.654 ======================= Grid point 190 (62/112) ======================= q-point: ( 0.14 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 7.696 17.917 8.814) 21.400 1.057 ( 7.293 6.398 15.625) 18.392 1.246 ( 7.570 16.179 -6.587) 19.038 1.813 ( -1.976 0.267 -14.337) 14.475 1.966 ( 10.362 3.459 21.542) 24.153 2.242 ( -2.149 10.826 8.941) 14.204 2.401 ( -3.270 9.085 -3.106) 10.143 2.590 ( -9.726 5.399 10.554) 15.333 2.932 ( 3.867 4.503 1.616) 6.151 3.500 ( -6.235 -4.759 -9.884) 12.618 3.763 ( -1.275 -10.196 8.353) 13.243 4.241 ( -7.253 -8.215 -7.415) 13.232 4.345 ( -2.198 -0.362 1.236) 2.548 4.521 ( -1.515 0.162 -0.809) 1.726 4.555 ( 1.450 3.575 -2.163) 4.423 4.678 ( -1.537 -2.851 -2.616) 4.163 4.850 ( -5.859 3.084 -0.031) 6.621 4.952 ( -2.379 -0.266 -3.374) 4.136 5.194 ( -5.146 4.487 0.103) 6.828 5.248 ( -5.518 7.511 -3.725) 10.037 5.724 ( 2.316 3.244 -1.547) 4.276 5.754 ( 3.775 1.590 -2.045) 4.578 6.670 ( -0.896 -10.267 5.144) 11.519 6.742 ( 0.640 -14.984 1.151) 15.042 6.929 ( 7.168 -6.998 1.799) 10.178 7.169 ( 2.978 -1.129 6.154) 6.929 7.299 ( 3.085 -6.823 -9.924) 12.432 7.415 ( 0.896 4.581 -1.900) 5.040 7.569 ( 4.333 1.771 -5.043) 6.881 7.654 ( 0.652 12.102 -9.217) 15.226 7.936 ( 3.405 6.192 0.588) 7.091 8.029 ( 0.955 4.673 -2.235) 5.267 9.167 ( 7.145 0.298 6.537) 9.689 9.346 ( 5.284 -3.378 -2.122) 6.621 10.361 ( -5.210 -7.483 12.406) 15.397 10.696 ( -12.626 -13.018 -0.152) 18.136 ======================= Grid point 191 (63/112) ======================= q-point: ( 0.29 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 14.165 10.054 7.206) 18.806 1.313 ( 15.240 5.785 10.434) 19.355 1.451 ( 10.784 12.076 -6.078) 17.294 1.793 ( 2.586 0.477 -12.376) 12.652 2.046 ( -5.696 11.678 6.427) 14.495 2.255 ( -4.272 1.530 13.568) 14.307 2.296 ( -7.516 12.181 -1.807) 14.427 2.441 ( 2.867 2.379 15.864) 16.296 2.896 ( -5.875 1.771 6.127) 8.671 3.443 ( 2.605 -2.883 -8.032) 8.922 3.649 ( -9.772 -6.911 7.271) 14.005 4.028 ( -11.463 -5.354 -5.286) 13.711 4.326 ( 1.440 -0.420 0.708) 1.659 4.497 ( -0.631 -2.112 -0.899) 2.381 4.593 ( 0.932 6.785 -3.262) 7.586 4.660 ( 0.545 -1.758 -7.141) 7.374 4.767 ( -1.574 0.687 1.205) 2.098 4.886 ( -3.402 -0.336 -3.326) 4.769 5.056 ( -7.899 3.220 -0.294) 8.535 5.114 ( -5.621 4.431 -4.230) 8.314 5.781 ( 2.770 2.614 -1.366) 4.046 5.825 ( 2.516 1.122 -1.838) 3.311 6.671 ( 0.827 -11.453 3.023) 11.874 6.756 ( 0.298 -15.048 0.604) 15.064 7.071 ( 5.922 -6.314 1.638) 8.811 7.222 ( 1.484 -0.772 5.588) 5.833 7.375 ( 3.743 -1.766 -7.006) 8.137 7.462 ( 3.049 -1.151 -5.439) 6.340 7.587 ( -0.882 8.991 -2.772) 9.450 7.688 ( 0.596 -0.877 -8.145) 8.214 8.020 ( 3.554 8.147 -2.589) 9.258 8.057 ( 1.462 6.622 -2.306) 7.163 9.378 ( 11.878 -1.335 6.297) 13.510 9.498 ( 8.491 -2.945 0.639) 9.010 10.210 ( -8.369 -6.295 9.979) 14.466 10.389 ( -14.732 -8.985 3.433) 17.593 ======================= Grid point 192 (64/112) ======================= q-point: ( 0.43 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 14.962 8.920 5.480) 18.260 1.638 ( 9.121 3.918 7.056) 12.179 1.675 ( 10.900 4.307 -0.017) 11.720 1.850 ( -3.292 9.936 2.426) 10.744 1.957 ( 2.155 6.493 -3.679) 7.768 2.021 ( -13.413 1.277 11.146) 17.487 2.124 ( -1.785 9.318 -2.977) 9.944 2.358 ( -14.131 0.693 -1.411) 14.219 2.992 ( 15.340 1.621 16.904) 22.885 3.356 ( -16.625 -1.718 11.408) 20.236 3.578 ( 8.746 -1.678 -5.886) 10.675 3.789 ( -10.621 -3.317 -4.303) 11.930 4.400 ( 4.598 -2.413 -0.008) 5.193 4.476 ( -1.965 -2.969 -0.178) 3.565 4.609 ( 1.473 4.753 -3.004) 5.812 4.659 ( -1.994 0.236 -6.167) 6.486 4.772 ( 1.404 0.823 -1.591) 2.276 4.823 ( -2.827 0.999 -2.870) 4.150 4.934 ( -0.786 2.096 -3.089) 3.815 5.002 ( -4.967 1.388 -5.831) 7.785 5.833 ( 1.940 1.944 -0.472) 2.787 5.854 ( 0.145 1.350 -0.519) 1.454 6.703 ( 1.975 -13.079 1.288) 13.290 6.744 ( -1.462 -14.567 0.465) 14.648 7.175 ( 3.660 -3.985 2.987) 6.181 7.226 ( -1.108 -1.535 4.408) 4.798 7.450 ( 3.157 2.456 -4.753) 6.212 7.500 ( -0.815 0.710 -5.515) 5.620 7.594 ( 2.552 1.926 -5.003) 5.937 7.661 ( -2.743 -3.042 -7.529) 8.571 8.071 ( 1.323 8.301 -2.601) 8.799 8.080 ( 0.455 8.345 -2.706) 8.784 9.630 ( 10.024 -1.816 6.651) 12.166 9.676 ( 6.414 -2.402 4.046) 7.954 10.038 ( -5.844 -6.070 6.755) 10.799 10.103 ( -10.965 -7.506 3.655) 13.781 ======================= Grid point 196 (65/112) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 11.449 13.571) 17.755 1.192 ( 0.000 12.548 13.558) 18.474 1.579 ( 0.000 21.093 -4.362) 21.539 1.918 ( 0.000 5.172 -15.330) 16.178 2.021 ( 0.000 17.437 18.793) 25.636 2.424 ( 0.000 4.723 8.349) 9.592 2.614 ( 0.000 7.913 -1.196) 8.003 2.884 ( 0.000 6.368 -14.340) 15.691 3.066 ( 0.000 15.343 12.760) 19.956 3.531 ( 0.000 -3.400 -8.269) 8.940 3.577 ( 0.000 -5.324 12.444) 13.535 4.104 ( 0.000 -10.333 -11.542) 15.491 4.356 ( 0.000 0.602 2.039) 2.126 4.514 ( 0.000 -2.678 2.264) 3.506 4.533 ( 0.000 -0.659 -3.452) 3.515 4.665 ( 0.000 -1.554 -3.747) 4.057 4.963 ( 0.000 -0.739 -1.146) 1.364 4.996 ( 0.000 1.415 -3.294) 3.585 5.405 ( 0.000 7.164 2.300) 7.525 5.465 ( 0.000 7.131 -2.634) 7.602 5.789 ( 0.000 6.017 -1.555) 6.215 5.801 ( 0.000 6.063 -2.433) 6.533 6.388 ( 0.000 -15.508 0.355) 15.512 6.441 ( 0.000 -14.554 -0.477) 14.562 6.772 ( 0.000 -1.765 6.148) 6.396 7.049 ( 0.000 -10.842 -6.302) 12.540 7.096 ( 0.000 -2.225 5.471) 5.906 7.408 ( 0.000 -3.925 -6.216) 7.351 7.604 ( 0.000 5.985 3.177) 6.776 7.895 ( 0.000 5.945 -11.150) 12.636 8.007 ( 0.000 5.808 3.730) 6.902 8.104 ( 0.000 4.121 -0.530) 4.155 9.117 ( 0.000 1.318 1.279) 1.837 9.189 ( 0.000 -5.499 -2.274) 5.951 10.197 ( 0.000 -12.655 11.227) 16.918 10.476 ( 0.000 -18.316 0.644) 18.328 ======================= Grid point 197 (66/112) ======================= q-point: ( 0.14 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 1.351 10.607 11.929) 16.020 1.279 ( 7.730 11.811 12.591) 18.915 1.626 ( 3.475 18.279 -5.157) 19.308 1.863 ( -2.994 4.749 -14.050) 15.130 2.174 ( 11.956 16.832 16.877) 26.666 2.377 ( -4.105 3.546 10.154) 11.512 2.590 ( -2.663 8.130 -0.010) 8.555 2.797 ( -7.819 11.430 -1.063) 13.889 3.104 ( 0.839 11.996 1.957) 12.183 3.369 ( -8.179 -7.404 -4.954) 12.094 3.614 ( -0.169 -3.394 5.940) 6.843 4.054 ( -4.685 -9.084 -10.255) 14.479 4.360 ( -0.542 1.953 1.223) 2.367 4.483 ( -1.990 -2.768 0.069) 3.409 4.582 ( 3.824 -0.660 -1.162) 4.051 4.637 ( -1.766 -1.283 -3.983) 4.542 4.884 ( -5.988 0.188 -0.080) 5.991 4.954 ( -2.894 0.576 -2.909) 4.144 5.311 ( -6.918 6.434 2.430) 9.755 5.429 ( -5.780 8.659 -5.156) 11.618 5.798 ( 1.656 3.376 -1.514) 4.053 5.823 ( 1.684 5.583 -2.485) 6.339 6.386 ( -0.069 -15.371 0.547) 15.381 6.435 ( -0.081 -14.267 1.169) 14.315 6.845 ( 5.704 -2.821 4.211) 7.631 7.093 ( 3.536 -9.962 -5.057) 11.718 7.140 ( 3.762 -2.603 4.135) 6.166 7.422 ( 1.145 -3.362 -5.021) 6.150 7.650 ( 3.131 4.523 1.219) 5.634 7.839 ( -3.606 5.430 -6.020) 8.873 8.076 ( 4.522 5.616 -0.469) 7.225 8.129 ( 2.391 4.673 -0.728) 5.300 9.170 ( 5.096 -0.270 1.844) 5.426 9.255 ( 5.785 -4.966 -1.873) 7.851 10.153 ( -4.036 -11.987 10.159) 16.223 10.381 ( -8.258 -16.080 1.660) 18.153 ======================= Grid point 198 (67/112) ======================= q-point: ( 0.29 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 11.151 7.853 6.751) 15.218 1.493 ( 11.242 8.431 10.427) 17.499 1.669 ( 1.950 7.041 -5.538) 9.167 1.911 ( 6.941 11.330 -6.274) 14.694 2.237 ( -7.484 2.590 10.470) 13.128 2.369 ( -3.399 14.255 9.353) 17.385 2.525 ( -0.187 4.895 5.455) 7.332 2.594 ( -9.692 13.792 -1.916) 16.966 2.962 ( -7.388 4.324 6.704) 10.874 3.381 ( 6.269 -1.317 -8.499) 10.642 3.560 ( -5.000 -0.659 4.646) 6.857 3.908 ( -8.442 -5.597 -6.914) 12.264 4.345 ( 0.115 2.106 1.158) 2.406 4.448 ( -1.217 -2.321 0.997) 2.804 4.610 ( 0.055 -2.509 -3.070) 3.965 4.669 ( 2.747 0.283 -6.759) 7.301 4.782 ( -2.694 0.408 0.854) 2.855 4.888 ( -2.773 0.837 -3.946) 4.895 5.142 ( -8.271 4.857 1.592) 9.723 5.244 ( -9.806 7.393 -4.916) 13.228 5.846 ( 2.256 2.279 -2.091) 3.828 5.864 ( 1.841 3.708 -1.840) 4.530 6.389 ( 0.436 -14.775 1.282) 14.837 6.437 ( -0.029 -14.559 2.044) 14.702 6.978 ( 6.214 -3.787 2.460) 7.682 7.160 ( 1.917 -6.604 -0.202) 6.880 7.244 ( 5.691 -4.629 -1.757) 7.543 7.447 ( 0.931 -3.355 -4.643) 5.804 7.695 ( 0.874 3.434 -0.286) 3.555 7.764 ( -3.226 4.898 -2.909) 6.547 8.160 ( 3.256 4.919 -0.370) 5.910 8.195 ( 3.025 5.659 -1.981) 6.715 9.335 ( 10.026 -2.914 2.744) 10.796 9.416 ( 8.822 -4.633 -0.292) 9.969 10.032 ( -6.980 -10.518 7.571) 14.719 10.158 ( -11.840 -12.305 2.985) 17.336 ======================= Grid point 199 (68/112) ======================= q-point: ( 0.43 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 15.098 4.833 4.646) 16.519 1.726 ( 10.480 2.457 4.207) 11.557 1.789 ( 6.738 7.584 5.185) 11.393 1.938 ( -9.953 -0.832 8.965) 13.421 2.141 ( 0.549 9.087 0.165) 9.105 2.169 ( -8.970 12.569 4.554) 16.099 2.341 ( -7.252 7.115 -2.392) 10.438 2.438 ( -8.780 9.207 -5.219) 13.751 3.072 ( 13.372 6.689 12.308) 19.366 3.358 ( -11.449 3.154 8.574) 14.647 3.556 ( 7.256 0.232 -7.656) 10.551 3.724 ( -8.284 -2.156 -5.374) 10.108 4.378 ( 2.555 0.031 0.362) 2.581 4.424 ( -1.375 -1.897 0.457) 2.387 4.626 ( 1.345 -1.868 -4.132) 4.730 4.669 ( -2.198 -0.208 -5.644) 6.061 4.791 ( 2.772 0.800 -1.996) 3.508 4.847 ( -1.703 1.211 -4.757) 5.196 5.004 ( -2.717 4.452 0.370) 5.228 5.060 ( -6.653 4.263 -3.562) 8.667 5.884 ( 1.165 2.265 -1.684) 3.053 5.891 ( 0.525 2.382 -1.442) 2.834 6.405 ( 1.022 -14.559 2.045) 14.737 6.427 ( -0.870 -14.720 2.310) 14.926 7.096 ( 4.509 -4.342 1.712) 6.490 7.163 ( -1.623 -4.924 1.451) 5.384 7.364 ( 5.073 -5.031 -4.978) 8.708 7.442 ( -1.878 -4.432 -5.497) 7.307 7.698 ( -0.095 3.899 -0.399) 3.921 7.710 ( -1.537 4.705 -0.957) 5.041 8.216 ( 1.861 5.265 -0.540) 5.610 8.233 ( 0.404 5.573 -1.505) 5.787 9.570 ( 10.676 -4.364 3.412) 12.028 9.606 ( 7.816 -4.034 2.347) 9.104 9.871 ( -7.208 -9.938 4.462) 13.063 9.904 ( -10.820 -10.407 3.231) 15.356 ======================= Grid point 203 (69/112) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.000 8.545 14.796) 17.086 1.452 ( 0.000 13.464 8.628) 15.991 1.972 ( 0.000 15.666 -4.676) 16.349 2.024 ( 0.000 6.097 -10.715) 12.328 2.457 ( 0.000 15.771 14.597) 21.490 2.548 ( 0.000 13.066 -0.039) 13.066 2.742 ( 0.000 4.636 -1.263) 4.805 2.999 ( 0.000 3.998 -13.958) 14.520 3.252 ( 0.000 0.183 9.258) 9.259 3.477 ( 0.000 -1.338 -1.597) 2.083 3.591 ( 0.000 6.801 7.222) 9.920 3.910 ( 0.000 -8.120 -10.495) 13.270 4.383 ( 0.000 0.058 1.188) 1.190 4.478 ( 0.000 2.271 2.171) 3.142 4.492 ( 0.000 -4.573 -1.943) 4.969 4.694 ( 0.000 5.521 -5.296) 7.651 4.946 ( 0.000 -0.758 0.226) 0.791 5.015 ( 0.000 0.725 -2.593) 2.693 5.547 ( 0.000 5.952 5.874) 8.362 5.582 ( 0.000 4.489 0.604) 4.529 5.929 ( 0.000 6.879 -1.306) 7.002 5.935 ( 0.000 5.964 -4.329) 7.369 6.096 ( 0.000 -11.546 -0.935) 11.584 6.140 ( 0.000 -14.201 -2.553) 14.429 6.726 ( 0.000 -2.688 4.134) 4.931 6.844 ( 0.000 -8.567 -1.377) 8.677 7.037 ( 0.000 -3.423 4.302) 5.497 7.303 ( 0.000 -6.213 -4.945) 7.941 7.680 ( 0.000 1.849 2.828) 3.379 7.934 ( 0.000 -0.881 -8.404) 8.450 8.112 ( 0.000 3.923 4.158) 5.717 8.164 ( 0.000 1.237 1.189) 1.716 9.076 ( 0.000 -5.029 -1.412) 5.223 9.134 ( 0.000 0.132 -3.205) 3.208 9.928 ( 0.000 -12.669 8.791) 15.420 10.125 ( 0.000 -15.333 0.238) 15.335 ======================= Grid point 204 (70/112) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.969 10.965 10.110) 14.946 1.483 ( 4.588 9.320 10.506) 14.774 1.899 ( -6.969 8.076 -6.962) 12.738 2.043 ( 3.722 11.410 -6.637) 13.715 2.461 ( -4.512 5.229 8.211) 10.729 2.588 ( 7.052 19.856 6.358) 22.009 2.711 ( -3.207 4.616 -0.288) 5.628 2.982 ( -4.645 6.010 -3.299) 8.281 3.216 ( -5.320 -6.213 1.568) 8.328 3.349 ( -3.451 9.085 -2.297) 9.986 3.630 ( 1.019 4.342 2.923) 5.333 3.888 ( -2.050 -6.492 -9.435) 11.635 4.405 ( -0.812 -4.486 0.814) 4.631 4.428 ( 0.079 3.709 1.679) 4.072 4.549 ( 2.465 -1.112 -0.862) 2.839 4.662 ( -2.225 3.829 -4.495) 6.310 4.875 ( -5.505 -0.506 0.523) 5.553 4.974 ( -2.667 1.468 -2.643) 4.031 5.438 ( -8.239 5.297 5.407) 11.188 5.574 ( -4.057 4.983 -3.035) 7.107 5.885 ( -2.128 4.808 -1.656) 5.513 5.951 ( 0.418 6.003 -4.029) 7.242 6.086 ( -0.067 -12.536 0.458) 12.544 6.152 ( 1.311 -12.632 -0.214) 12.701 6.782 ( 4.525 -3.390 3.068) 6.432 6.902 ( 4.817 -7.800 -1.688) 9.321 7.081 ( 3.631 -3.394 4.210) 6.513 7.321 ( 1.386 -6.103 -4.333) 7.612 7.710 ( 2.097 1.487 2.117) 3.330 7.899 ( -2.689 0.832 -5.319) 6.018 8.156 ( 3.129 2.316 2.508) 4.631 8.189 ( 2.466 0.653 1.171) 2.807 9.123 ( 4.253 -4.343 -0.980) 6.157 9.183 ( 4.632 -1.560 -3.117) 5.797 9.895 ( -3.040 -12.224 7.917) 14.877 10.067 ( -5.201 -13.888 0.420) 14.836 ======================= Grid point 205 (71/112) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 7.432 9.077 4.466) 12.553 1.609 ( 5.460 4.134 5.544) 8.811 1.794 ( -0.036 5.263 3.187) 6.153 2.133 ( 1.331 8.405 -1.308) 8.609 2.331 ( -4.426 7.038 3.174) 8.899 2.555 ( -9.228 -0.307 0.694) 9.259 2.665 ( -8.775 8.678 3.893) 12.940 2.829 ( -8.230 9.006 -1.702) 12.318 3.066 ( 2.234 7.258 7.896) 10.955 3.454 ( 7.911 7.491 -8.850) 14.037 3.614 ( -2.812 4.916 1.152) 5.780 3.823 ( -3.901 -1.967 -6.796) 8.078 4.366 ( -0.906 -2.286 1.430) 2.845 4.446 ( -0.656 4.058 2.136) 4.632 4.551 ( -0.759 -3.033 -3.635) 4.795 4.663 ( 1.253 -0.380 -4.906) 5.078 4.782 ( -1.904 0.525 1.477) 2.466 4.921 ( -2.201 2.386 -3.707) 4.927 5.241 ( -9.095 4.258 3.988) 10.805 5.386 ( -11.551 5.551 -4.672) 13.641 5.879 ( 1.102 1.360 -0.883) 1.961 5.952 ( -0.348 2.900 -3.675) 4.695 6.106 ( 1.578 -10.698 2.331) 11.062 6.175 ( 0.486 -10.522 1.302) 10.614 6.892 ( 5.277 -4.536 1.326) 7.084 7.008 ( 3.984 -6.557 -2.523) 8.077 7.172 ( 4.737 -3.536 3.619) 6.931 7.350 ( 0.977 -5.708 -3.183) 6.608 7.743 ( 0.771 1.256 1.234) 1.922 7.836 ( -3.019 2.172 -2.031) 4.237 8.222 ( 2.926 0.850 2.427) 3.896 8.255 ( 2.881 -0.111 0.675) 2.961 9.254 ( 7.829 -4.674 0.114) 9.119 9.325 ( 8.257 -3.951 -2.367) 9.455 9.799 ( -5.844 -11.166 5.732) 13.845 9.917 ( -8.448 -10.627 0.629) 13.591 ======================= Grid point 206 (72/112) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 7.848 0.762 5.901) 9.849 1.787 ( 11.827 3.751 1.243) 12.469 1.841 ( -0.823 -1.081 10.061) 10.152 2.031 ( -4.846 8.921 3.115) 10.619 2.264 ( -7.436 3.001 1.728) 8.203 2.341 ( -13.335 1.498 3.237) 13.804 2.481 ( 5.325 8.931 -3.863) 11.093 2.648 ( -8.405 8.642 -4.597) 12.902 3.267 ( 11.690 11.237 7.361) 17.808 3.491 ( -8.447 8.018 4.289) 12.411 3.613 ( 6.382 5.833 -7.968) 11.757 3.730 ( -4.728 3.310 -5.704) 8.115 4.374 ( 1.308 -1.403 0.704) 2.043 4.409 ( -1.884 0.703 0.990) 2.242 4.574 ( 2.538 -2.641 -4.570) 5.857 4.641 ( -2.910 -2.090 -5.333) 6.424 4.810 ( 3.282 1.615 -1.139) 3.831 4.875 ( -2.418 1.674 -3.448) 4.532 5.102 ( -2.509 4.626 2.228) 5.715 5.163 ( -7.784 5.106 -1.851) 9.491 5.910 ( 1.487 0.170 -1.543) 2.149 5.937 ( -1.014 0.764 -2.522) 2.824 6.142 ( 1.612 -9.584 2.822) 10.120 6.170 ( -0.902 -9.611 2.449) 9.959 6.993 ( 3.875 -5.155 -0.355) 6.458 7.044 ( -0.603 -5.690 -1.774) 5.990 7.276 ( 4.488 -4.251 1.116) 6.281 7.345 ( -1.729 -5.133 -1.508) 5.622 7.754 ( 0.608 1.676 0.700) 1.915 7.780 ( -1.993 2.267 -0.173) 3.023 8.274 ( 1.807 0.111 2.026) 2.717 8.291 ( 0.389 -0.221 1.189) 1.270 9.446 ( 9.654 -6.889 1.442) 11.947 9.517 ( 9.295 -4.977 -0.820) 10.575 9.646 ( -8.366 -10.047 3.192) 13.458 9.722 ( -9.475 -7.478 0.335) 12.075 ======================= Grid point 210 (73/112) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.000 9.533 9.472) 13.439 1.732 ( 0.000 13.101 4.300) 13.789 2.161 ( 0.000 6.642 -7.313) 9.879 2.188 ( 0.000 4.980 -6.072) 7.853 2.618 ( 0.000 6.483 8.188) 10.443 2.807 ( 0.000 1.718 -2.149) 2.751 2.942 ( 0.000 16.556 -0.005) 16.556 3.059 ( 0.000 2.240 -2.291) 3.204 3.181 ( 0.000 -4.225 6.535) 7.782 3.469 ( 0.000 -0.148 -6.693) 6.695 3.708 ( 0.000 2.530 2.837) 3.801 3.777 ( 0.000 -4.638 -5.229) 6.990 4.360 ( 0.000 -0.353 -3.781) 3.797 4.383 ( 0.000 -4.749 -2.863) 5.546 4.620 ( 0.000 8.581 5.402) 10.139 4.828 ( 0.000 5.318 -3.182) 6.197 4.949 ( 0.000 1.828 1.825) 2.583 5.047 ( 0.000 3.033 -1.503) 3.385 5.617 ( 0.000 0.070 9.285) 9.285 5.658 ( 0.000 2.984 3.859) 4.878 5.860 ( 0.000 -11.559 -0.542) 11.572 5.870 ( 0.000 -5.997 -4.098) 7.263 6.069 ( 0.000 5.481 -1.943) 5.815 6.100 ( 0.000 5.999 -3.530) 6.961 6.670 ( 0.000 -2.351 2.004) 3.089 6.706 ( 0.000 -4.616 0.211) 4.621 6.959 ( 0.000 -3.932 2.767) 4.808 7.155 ( 0.000 -7.865 -3.937) 8.796 7.699 ( 0.000 0.393 2.192) 2.227 7.886 ( 0.000 -3.423 -5.830) 6.761 8.162 ( 0.000 0.923 3.912) 4.019 8.164 ( 0.000 -0.685 2.784) 2.867 8.992 ( 0.000 -2.907 -1.655) 3.345 9.116 ( 0.000 -1.922 -5.765) 6.077 9.699 ( 0.000 -8.959 6.443) 11.035 9.847 ( 0.000 -11.508 -0.733) 11.531 ======================= Grid point 211 (74/112) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 3.277 9.459 7.973) 12.797 1.703 ( -1.684 11.453 4.480) 12.413 2.037 ( -9.359 5.470 -4.558) 11.760 2.211 ( 2.544 3.954 -6.934) 8.378 2.591 ( -3.954 7.027 4.450) 9.210 2.717 ( -7.389 0.121 -0.017) 7.390 2.948 ( -3.085 6.638 4.975) 8.850 3.098 ( -2.394 6.329 -1.139) 6.862 3.123 ( 1.502 0.340 4.323) 4.589 3.475 ( 2.737 3.562 -10.414) 11.342 3.722 ( 0.729 2.932 1.617) 3.427 3.797 ( 1.708 -2.477 -4.334) 5.276 4.316 ( -1.758 -3.118 -0.564) 3.624 4.440 ( 2.950 -1.195 -4.298) 5.348 4.623 ( -0.272 5.555 2.473) 6.086 4.745 ( -6.648 3.010 -2.116) 7.598 4.897 ( -3.671 3.783 2.585) 5.871 5.031 ( -1.126 4.370 -1.373) 4.717 5.510 ( -8.477 1.368 8.440) 12.040 5.634 ( -4.975 1.044 1.586) 5.325 5.841 ( -0.317 -9.070 -0.722) 9.104 5.880 ( 0.250 -7.817 -3.751) 8.674 6.041 ( -1.604 4.295 -0.607) 4.624 6.095 ( -0.069 5.837 -2.790) 6.470 6.715 ( 3.725 -2.594 1.636) 4.825 6.776 ( 5.731 -4.466 -0.343) 7.274 7.003 ( 3.561 -3.980 2.969) 6.111 7.178 ( 1.859 -7.429 -3.024) 8.233 7.726 ( 1.948 0.365 2.171) 2.939 7.886 ( -0.284 -1.893 -4.491) 4.882 8.168 ( 0.857 -1.871 3.614) 4.159 8.173 ( 0.778 -0.657 3.351) 3.502 9.042 ( 4.446 -2.980 -1.705) 5.618 9.147 ( 2.974 -2.294 -5.425) 6.598 9.675 ( -2.261 -8.556 5.756) 10.557 9.813 ( -3.059 -10.580 -0.919) 11.051 ======================= Grid point 212 (75/112) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 1.564 8.160 2.771) 8.758 1.709 ( 2.164 5.940 3.063) 7.025 1.881 ( -2.930 3.343 4.667) 6.445 2.272 ( 0.649 4.489 -3.777) 5.902 2.435 ( -7.884 -0.668 0.400) 7.922 2.541 ( -8.594 4.330 -0.336) 9.629 2.749 ( -12.478 0.729 4.307) 13.221 2.945 ( -8.317 2.165 -1.520) 8.727 3.288 ( 9.763 12.103 3.698) 15.983 3.594 ( 5.753 4.179 -11.910) 13.871 3.730 ( 0.578 6.199 2.123) 6.578 3.835 ( 1.432 2.031 -4.015) 4.722 4.299 ( 0.252 -2.866 0.946) 3.029 4.488 ( 0.551 -1.701 -5.072) 5.378 4.556 ( -5.213 4.278 0.540) 6.765 4.637 ( -2.123 -2.326 -2.434) 3.981 4.854 ( -0.025 6.683 3.669) 7.624 4.995 ( -2.424 4.827 -1.339) 5.565 5.306 ( -9.103 1.959 6.119) 11.142 5.445 ( -10.881 -0.137 -1.251) 10.954 5.838 ( 0.561 -6.866 1.171) 6.988 5.915 ( 1.949 -1.879 -2.905) 3.971 6.008 ( -1.311 -2.234 1.008) 2.780 6.094 ( -0.486 3.058 -2.559) 4.017 6.811 ( 4.827 -2.765 1.249) 5.701 6.900 ( 4.679 -4.020 -1.903) 6.456 7.088 ( 4.142 -4.502 3.412) 7.005 7.218 ( 1.387 -6.905 -1.306) 7.163 7.762 ( 1.251 0.941 2.107) 2.624 7.863 ( -1.839 0.660 -1.475) 2.448 8.195 ( 1.292 -3.238 3.745) 5.117 8.201 ( 1.715 -4.490 3.302) 5.832 9.167 ( 6.818 -3.276 -1.234) 7.664 9.248 ( 6.402 -3.556 -4.542) 8.618 9.603 ( -4.423 -7.387 3.989) 9.489 9.720 ( -5.534 -8.402 -1.428) 10.162 ======================= Grid point 213 (76/112) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 3.020 2.096 5.810) 6.875 1.804 ( -3.804 0.092 11.026) 11.664 1.883 ( 10.101 2.591 -2.958) 10.840 2.182 ( -12.965 0.522 -4.474) 13.725 2.273 ( 0.072 3.221 4.531) 5.560 2.393 ( -7.102 5.584 3.374) 9.644 2.628 ( 3.560 4.430 -3.915) 6.901 2.770 ( -7.935 3.312 -5.004) 9.949 3.484 ( 7.964 8.929 2.014) 12.132 3.612 ( -3.626 4.067 -3.562) 6.510 3.791 ( 3.962 9.037 -2.446) 10.165 3.845 ( -0.867 6.064 -4.004) 7.318 4.329 ( 2.453 -2.340 0.347) 3.408 4.405 ( -4.722 -1.420 -1.220) 5.080 4.552 ( 2.089 0.638 -2.261) 3.144 4.600 ( -1.970 -1.765 -3.312) 4.238 4.875 ( 1.602 4.868 1.060) 5.234 4.929 ( -3.374 3.906 -0.412) 5.178 5.182 ( -1.407 2.801 3.254) 4.518 5.245 ( -6.714 2.261 -0.019) 7.085 5.866 ( 1.940 -4.140 2.277) 5.107 5.912 ( -1.994 -0.776 1.154) 2.431 6.020 ( 2.163 -4.381 -1.682) 5.167 6.067 ( -1.909 -0.736 -2.648) 3.346 6.905 ( 3.599 -2.941 0.063) 4.648 6.949 ( -0.154 -3.273 -1.595) 3.644 7.173 ( 3.477 -5.705 2.501) 7.134 7.223 ( -1.052 -6.592 0.590) 6.701 7.785 ( 1.184 1.748 1.773) 2.757 7.819 ( -1.989 1.830 0.749) 2.804 8.220 ( 0.917 -5.045 3.668) 6.305 8.226 ( 0.451 -5.637 3.358) 6.577 9.321 ( 7.303 -4.549 -0.037) 8.604 9.397 ( 5.817 -5.646 -2.815) 8.581 9.495 ( -4.383 -5.107 1.345) 6.863 9.583 ( -7.056 -6.072 -2.154) 9.555 ======================= Grid point 217 (77/112) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 0.000 9.476 3.064) 9.959 1.959 ( 0.000 7.040 -1.748) 7.254 2.215 ( 0.000 -0.123 -1.805) 1.809 2.269 ( 0.000 3.040 -4.452) 5.391 2.753 ( 0.000 6.034 5.206) 7.969 2.825 ( 0.000 0.304 0.047) 0.308 3.030 ( 0.000 -3.441 8.437) 9.112 3.078 ( 0.000 -1.086 3.995) 4.141 3.269 ( 0.000 9.245 -5.377) 10.694 3.456 ( 0.000 -1.168 -10.827) 10.890 3.706 ( 0.000 -1.602 0.376) 1.645 3.708 ( 0.000 -2.407 -0.972) 2.596 4.330 ( 0.000 -0.086 -2.266) 2.268 4.372 ( 0.000 0.593 -4.742) 4.779 4.753 ( 0.000 4.277 2.814) 5.120 4.873 ( 0.000 -0.532 -3.014) 3.061 5.045 ( 0.000 6.515 3.777) 7.531 5.131 ( 0.000 3.636 1.123) 3.805 5.572 ( 0.000 -2.516 6.401) 6.877 5.663 ( 0.000 -7.253 0.540) 7.273 5.709 ( 0.000 2.074 5.613) 5.983 5.799 ( 0.000 -2.204 1.014) 2.426 6.163 ( 0.000 3.553 -0.587) 3.601 6.197 ( 0.000 2.816 -3.273) 4.317 6.645 ( 0.000 0.025 -0.389) 0.389 6.654 ( 0.000 -0.759 -0.639) 0.993 6.887 ( 0.000 -2.527 1.517) 2.948 6.994 ( 0.000 -7.202 -2.516) 7.629 7.710 ( 0.000 0.878 1.184) 1.473 7.808 ( 0.000 -3.756 -2.927) 4.762 8.151 ( 0.000 -0.436 2.992) 3.024 8.162 ( 0.000 -0.583 3.414) 3.463 8.962 ( 0.000 0.059 -3.330) 3.331 9.059 ( 0.000 -3.368 -6.463) 7.288 9.569 ( 0.000 -3.485 4.013) 5.315 9.653 ( 0.000 -7.152 -0.220) 7.156 ======================= Grid point 218 (78/112) ======================= q-point: ( 0.14 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 2.849 9.280 2.578) 10.044 1.922 ( -3.777 8.811 0.719) 9.613 2.108 ( -10.214 0.908 -1.930) 10.434 2.212 ( -0.567 -3.029 -5.900) 6.656 2.709 ( -9.503 3.159 3.252) 10.530 2.760 ( -1.459 5.321 2.464) 6.043 2.943 ( -8.171 -2.972 4.893) 9.977 3.055 ( -3.242 -3.315 2.891) 5.464 3.339 ( 6.418 9.537 -3.036) 11.890 3.514 ( 5.745 0.417 -10.262) 11.768 3.742 ( 2.658 -0.654 -0.228) 2.747 3.752 ( 3.704 -2.389 -0.700) 4.462 4.304 ( -0.946 2.148 -0.678) 2.443 4.427 ( 3.501 -0.732 -5.570) 6.619 4.690 ( -5.273 2.030 0.902) 5.722 4.775 ( -7.806 -0.182 -2.901) 8.330 5.032 ( -0.773 7.657 4.562) 8.947 5.130 ( -0.374 3.850 1.303) 4.082 5.507 ( -6.355 -0.565 8.971) 11.008 5.612 ( -7.993 -4.000 5.901) 10.710 5.698 ( 0.734 -2.791 0.010) 2.886 5.763 ( 0.115 -3.783 -2.611) 4.598 6.140 ( -2.351 4.302 -1.051) 5.014 6.191 ( -0.937 2.939 -3.122) 4.389 6.688 ( 3.667 -0.143 -0.286) 3.681 6.712 ( 5.146 -1.802 -0.624) 5.488 6.930 ( 3.415 -2.457 1.836) 4.590 7.029 ( 2.645 -6.602 -1.508) 7.271 7.738 ( 2.274 1.002 1.597) 2.954 7.831 ( 1.864 -3.087 -2.315) 4.285 8.132 ( -1.531 -1.269 3.928) 4.403 8.146 ( -1.348 -1.575 3.435) 4.012 9.009 ( 4.180 -0.191 -3.291) 5.323 9.089 ( 2.878 -3.066 -6.054) 7.371 9.552 ( -1.619 -3.240 3.400) 4.968 9.633 ( -1.847 -6.732 -0.625) 7.008 ======================= Grid point 219 (79/112) ======================= q-point: ( 0.29 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -3.063 5.619 2.060) 6.723 1.842 ( -4.348 5.970 1.835) 7.610 1.940 ( -1.811 2.860 1.903) 3.883 2.225 ( -1.146 -7.416 -6.772) 10.108 2.477 ( -8.917 5.635 5.458) 11.876 2.686 ( -5.378 5.259 0.975) 7.585 2.723 ( -9.604 -0.647 -0.134) 9.626 2.943 ( -6.658 -2.196 -3.024) 7.635 3.504 ( 7.780 8.654 0.082) 11.637 3.647 ( 4.915 1.957 -8.121) 9.692 3.810 ( 3.775 0.156 -0.631) 3.830 3.838 ( 3.779 -2.326 -1.685) 4.747 4.302 ( 0.647 3.771 1.045) 3.966 4.487 ( 0.595 0.801 -6.371) 6.449 4.573 ( -4.302 -2.599 -0.242) 5.032 4.612 ( -5.592 0.555 -2.018) 5.971 5.020 ( -0.556 8.087 4.645) 9.343 5.104 ( -2.131 4.831 1.716) 5.552 5.325 ( -9.043 0.118 7.220) 11.572 5.398 ( -9.706 -3.537 3.502) 10.908 5.735 ( 2.764 -2.430 1.309) 3.906 5.823 ( 4.521 -5.165 -3.255) 7.597 6.057 ( -5.230 4.193 -0.141) 6.705 6.145 ( -3.442 1.210 -3.196) 4.850 6.785 ( 4.952 0.107 0.463) 4.975 6.839 ( 5.700 -2.019 -1.202) 6.166 7.001 ( 2.740 -3.215 2.343) 4.830 7.079 ( 1.569 -6.043 -0.300) 6.251 7.791 ( 2.426 1.981 2.422) 3.959 7.867 ( 0.987 -0.392 -0.506) 1.176 8.099 ( -1.214 -4.289 4.685) 6.467 8.114 ( -1.406 -3.994 3.836) 5.713 9.126 ( 6.398 -0.614 -2.762) 6.995 9.182 ( 5.681 -2.746 -5.072) 8.095 9.499 ( -3.359 -2.686 1.866) 4.688 9.573 ( -3.837 -5.719 -1.591) 7.068 ======================= Grid point 220 (80/112) ======================= q-point: ( 0.43 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.546 3.795 4.541) 5.943 1.831 ( -2.219 2.235 7.594) 8.221 1.900 ( 2.098 -0.431 -0.132) 2.145 2.078 ( -10.550 -6.650 -0.805) 12.497 2.425 ( 3.304 8.195 0.701) 8.864 2.550 ( -7.024 8.531 -2.088) 11.247 2.660 ( 3.667 -1.327 -4.238) 5.759 2.790 ( -7.250 -1.430 -5.617) 9.283 3.639 ( 4.510 6.675 -1.047) 8.124 3.693 ( -0.432 4.240 -4.315) 6.065 3.885 ( 2.412 -1.047 -2.327) 3.511 3.896 ( 1.356 -2.049 -2.475) 3.488 4.334 ( 2.537 3.878 0.396) 4.651 4.412 ( -4.640 3.087 -2.298) 6.028 4.544 ( 0.155 -2.844 -1.128) 3.063 4.562 ( -0.870 -1.770 -2.160) 2.925 5.005 ( -0.291 7.111 3.383) 7.880 5.038 ( -3.379 6.254 2.651) 7.587 5.205 ( -1.133 -0.837 3.912) 4.158 5.247 ( -4.428 -2.013 2.435) 5.439 5.817 ( 4.740 -0.153 2.281) 5.263 5.929 ( -0.342 0.021 -1.095) 1.147 5.937 ( -0.064 -1.683 -0.494) 1.755 6.050 ( -5.191 -1.617 -3.386) 6.405 6.881 ( 3.558 0.583 0.535) 3.645 6.916 ( 0.833 0.121 -0.800) 1.161 7.050 ( 2.115 -5.730 1.896) 6.396 7.086 ( -0.889 -6.230 0.553) 6.318 7.836 ( 1.781 3.322 2.845) 4.722 7.866 ( -0.916 2.885 1.876) 3.561 8.085 ( -0.091 -7.195 4.186) 8.324 8.092 ( -0.647 -6.620 3.998) 7.760 9.266 ( 6.284 -0.892 -1.621) 6.550 9.314 ( 5.431 -2.551 -3.590) 6.992 9.413 ( -3.863 -2.642 -0.255) 4.687 9.471 ( -5.537 -4.660 -2.670) 7.714 ======================= Grid point 224 (81/112) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 0.000 -6.323 -2.946) 6.975 1.949 ( 0.000 6.323 -2.946) 6.975 2.265 ( 0.000 -3.223 -0.176) 3.228 2.265 ( 0.000 3.223 -0.176) 3.228 2.825 ( 0.000 -0.704 3.696) 3.762 2.825 ( 0.000 0.704 3.696) 3.762 3.021 ( 0.000 -2.946 5.101) 5.890 3.021 ( 0.000 2.946 5.101) 5.890 3.407 ( 0.000 -4.114 -7.956) 8.957 3.407 ( 0.000 4.114 -7.956) 8.957 3.681 ( 0.000 -0.130 -0.828) 0.838 3.681 ( 0.000 0.130 -0.828) 0.838 4.358 ( 0.000 -1.789 -2.441) 3.026 4.358 ( 0.000 1.789 -2.441) 3.026 4.829 ( 0.000 -3.264 -1.306) 3.515 4.829 ( 0.000 3.264 -1.306) 3.515 5.149 ( 0.000 -2.373 3.129) 3.927 5.149 ( 0.000 2.373 3.129) 3.927 5.565 ( 0.000 -2.157 2.885) 3.602 5.565 ( 0.000 2.157 2.885) 3.602 5.752 ( 0.000 -2.234 5.001) 5.477 5.752 ( 0.000 2.234 5.001) 5.477 6.213 ( 0.000 -1.073 -1.389) 1.756 6.213 ( 0.000 1.073 -1.389) 1.756 6.652 ( 0.000 -0.055 -1.764) 1.765 6.652 ( 0.000 0.055 -1.764) 1.765 6.884 ( 0.000 -2.784 -0.107) 2.786 6.884 ( 0.000 2.784 -0.107) 2.786 7.743 ( 0.000 -2.399 -0.503) 2.452 7.743 ( 0.000 2.399 -0.503) 2.452 8.150 ( 0.000 -0.357 3.049) 3.069 8.150 ( 0.000 0.357 3.049) 3.069 8.992 ( 0.000 -2.676 -5.420) 6.045 8.992 ( 0.000 2.676 -5.420) 6.045 9.556 ( 0.000 -2.121 1.610) 2.663 9.556 ( 0.000 2.121 1.610) 2.663 ======================= Grid point 226 (82/112) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 1.723 -5.179 -2.485) 5.998 1.979 ( 1.723 5.179 -2.485) 5.998 2.132 ( -9.282 -3.847 -0.335) 10.053 2.132 ( -9.282 3.847 -0.335) 10.053 2.783 ( -6.021 -3.578 4.038) 8.085 2.783 ( -6.021 3.578 4.038) 8.085 2.962 ( -4.263 -5.031 1.904) 6.863 2.962 ( -4.263 5.031 1.904) 6.863 3.481 ( 6.646 -4.123 -5.480) 9.550 3.481 ( 6.646 4.123 -5.480) 9.550 3.722 ( 3.141 -0.295 -1.391) 3.448 3.722 ( 3.141 0.295 -1.391) 3.448 4.378 ( 1.721 -3.843 -1.908) 4.623 4.378 ( 1.721 3.843 -1.908) 4.623 4.742 ( -7.048 -2.674 -2.413) 7.915 4.742 ( -7.048 2.674 -2.413) 7.915 5.148 ( -0.125 -2.594 3.471) 4.335 5.148 ( -0.125 2.594 3.471) 4.335 5.526 ( -5.421 -2.797 7.266) 9.487 5.526 ( -5.421 2.797 7.266) 9.487 5.703 ( -1.796 -1.985 0.142) 2.680 5.703 ( -1.796 1.985 0.142) 2.680 6.205 ( -1.427 -1.572 -1.921) 2.863 6.205 ( -1.427 1.572 -1.921) 2.863 6.694 ( 3.869 -0.407 -1.261) 4.090 6.694 ( 3.869 0.407 -1.261) 4.090 6.928 ( 3.330 -2.596 0.428) 4.244 6.928 ( 3.330 2.596 0.428) 4.244 7.772 ( 2.537 -2.371 0.058) 3.473 7.772 ( 2.537 2.371 0.058) 3.473 8.123 ( -2.368 -0.441 3.532) 4.275 8.123 ( -2.368 0.441 3.532) 4.275 9.032 ( 3.575 -2.216 -5.131) 6.634 9.032 ( 3.575 2.217 -5.131) 6.634 9.541 ( -1.440 -2.078 1.078) 2.748 9.541 ( -1.440 2.078 1.078) 2.748 ======================= Grid point 228 (83/112) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -6.878 -1.243 2.294) 7.356 1.892 ( -6.878 1.243 2.294) 7.356 2.056 ( -0.925 -8.053 -2.784) 8.571 2.056 ( -0.925 8.053 -2.784) 8.571 2.605 ( -7.179 -6.137 4.203) 10.337 2.605 ( -7.179 6.137 4.203) 10.337 2.854 ( -6.066 -6.266 -4.163) 9.664 2.854 ( -6.066 6.266 -4.163) 9.664 3.646 ( 7.479 -4.138 -2.668) 8.954 3.646 ( 7.479 4.138 -2.668) 8.954 3.787 ( 2.432 -1.048 -2.255) 3.478 3.787 ( 2.432 1.048 -2.255) 3.478 4.420 ( 1.752 -6.153 -0.305) 6.405 4.420 ( 1.752 6.153 -0.305) 6.405 4.590 ( -5.950 -2.363 -3.622) 7.356 4.590 ( -5.950 2.363 -3.622) 7.356 5.141 ( -0.550 -2.456 3.679) 4.457 5.141 ( -0.550 2.456 3.679) 4.457 5.335 ( -9.923 -1.762 6.595) 12.044 5.335 ( -9.923 1.762 6.595) 12.044 5.738 ( 4.137 -2.494 -0.778) 4.893 5.738 ( 4.137 2.494 -0.778) 4.893 6.132 ( -5.255 -2.477 -1.993) 6.142 6.132 ( -5.255 2.477 -1.993) 6.142 6.804 ( 5.842 -1.505 -0.321) 6.041 6.804 ( 5.842 1.505 -0.321) 6.041 6.988 ( 1.657 -2.237 0.714) 2.874 6.988 ( 1.657 2.237 0.714) 2.874 7.839 ( 3.411 -2.267 1.390) 4.326 7.839 ( 3.411 2.267 1.390) 4.326 8.059 ( -3.395 -0.701 4.211) 5.454 8.059 ( -3.395 0.701 4.211) 5.454 9.137 ( 6.023 -1.504 -4.280) 7.541 9.137 ( 6.023 1.504 -4.280) 7.541 9.492 ( -3.218 -1.921 -0.201) 3.754 9.492 ( -3.218 1.921 -0.201) 3.754 ======================= Grid point 230 (84/112) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 1.735 -2.724 3.421) 4.704 1.829 ( 1.735 2.724 3.421) 4.704 1.948 ( -7.753 -5.441 2.636) 9.832 1.948 ( -7.753 5.441 2.636) 9.832 2.578 ( 4.072 -6.110 -2.590) 7.786 2.578 ( 4.072 6.110 -2.590) 7.786 2.710 ( -7.069 -6.166 -5.277) 10.762 2.710 ( -7.069 6.166 -5.277) 10.762 3.770 ( 3.887 -3.346 -2.376) 5.652 3.770 ( 3.887 3.346 -2.376) 5.652 3.813 ( -0.250 -2.166 -2.584) 3.381 3.813 ( -0.250 2.166 -2.584) 3.381 4.449 ( 1.553 -5.766 -0.152) 5.973 4.449 ( 1.553 5.766 -0.152) 5.973 4.500 ( -3.046 -4.172 -2.343) 5.672 4.500 ( -3.046 4.172 -2.343) 5.672 5.132 ( 0.171 -3.203 3.721) 4.913 5.132 ( 0.171 3.203 3.721) 4.913 5.175 ( -4.474 -3.424 4.104) 6.970 5.175 ( -4.474 3.424 4.104) 6.970 5.853 ( 6.312 -3.269 -0.355) 7.117 5.853 ( 6.312 3.269 -0.355) 7.117 5.997 ( -6.881 -3.255 -1.039) 7.682 5.997 ( -6.881 3.255 -1.039) 7.682 6.919 ( 4.508 -2.105 0.198) 4.979 6.919 ( 4.508 2.105 0.198) 4.979 6.987 ( -1.713 -2.149 0.530) 2.799 6.987 ( -1.713 2.149 0.530) 2.799 7.912 ( 3.394 -1.896 2.915) 4.859 7.912 ( 3.394 1.896 2.915) 4.859 7.985 ( -3.437 -1.303 4.026) 5.451 7.985 ( -3.437 1.303 4.026) 5.451 9.275 ( 6.477 -1.402 -3.066) 7.302 9.275 ( 6.477 1.402 -3.066) 7.302 9.402 ( -5.180 -1.657 -1.677) 5.692 9.402 ( -5.180 1.657 -1.677) 5.692 ======================= Grid point 273 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 0.000 -11.712) 11.712 0.726 ( 0.000 0.000 11.712) 11.712 1.407 ( 0.000 0.000 -22.862) 22.862 1.407 ( 0.000 0.000 22.862) 22.862 2.225 ( 0.000 0.000 -5.901) 5.901 2.225 ( 0.000 0.000 5.901) 5.901 2.444 ( 0.000 0.000 -22.704) 22.704 2.444 ( 0.000 0.000 22.704) 22.704 3.158 ( 0.000 0.000 -21.149) 21.149 3.158 ( 0.000 0.000 21.149) 21.149 4.276 ( 0.000 0.000 -13.401) 13.401 4.276 ( 0.000 0.000 13.401) 13.401 4.469 ( 0.000 0.000 -1.959) 1.959 4.469 ( 0.000 0.000 1.959) 1.959 4.561 ( 0.000 0.000 -11.329) 11.329 4.561 ( 0.000 0.000 11.329) 11.329 4.889 ( 0.000 0.000 -4.837) 4.837 4.889 ( 0.000 0.000 4.837) 4.837 5.204 ( 0.000 0.000 -0.943) 0.943 5.204 ( 0.000 0.000 0.943) 0.943 5.662 ( 0.000 0.000 -0.304) 0.304 5.662 ( 0.000 0.000 0.304) 0.304 6.976 ( 0.000 0.000 -0.296) 0.296 6.976 ( 0.000 0.000 0.296) 0.296 7.056 ( 0.000 0.000 -14.573) 14.573 7.056 ( 0.000 0.000 14.573) 14.573 7.269 ( 0.000 0.000 -6.042) 6.042 7.269 ( 0.000 0.000 6.042) 6.042 7.327 ( 0.000 0.000 -6.587) 6.587 7.327 ( 0.000 0.000 6.587) 6.587 7.910 ( 0.000 0.000 -2.799) 2.799 7.910 ( 0.000 0.000 2.799) 2.799 9.232 ( 0.000 0.000 -5.728) 5.728 9.232 ( 0.000 0.000 5.728) 5.728 10.801 ( 0.000 0.000 -13.082) 13.082 10.801 ( 0.000 0.000 13.082) 13.082 ======================= Grid point 275 (86/112) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 11.247 0.000 -9.956) 15.021 0.858 ( 11.247 0.000 9.956) 15.021 1.404 ( 1.043 0.000 -20.182) 20.209 1.404 ( 1.043 0.000 20.182) 20.209 2.175 ( -4.624 0.000 -5.833) 7.443 2.175 ( -4.624 0.000 5.833) 7.443 2.513 ( 4.825 0.000 -16.531) 17.221 2.513 ( 4.825 0.000 16.531) 17.221 3.144 ( -0.787 0.000 -20.802) 20.817 3.144 ( -0.787 0.000 20.802) 20.817 4.173 ( -8.895 0.000 -11.585) 14.606 4.173 ( -8.895 0.000 11.585) 14.606 4.476 ( 0.681 0.000 -1.917) 2.034 4.476 ( 0.681 0.000 1.917) 2.034 4.505 ( -4.183 0.000 -11.785) 12.506 4.505 ( -4.183 0.000 11.785) 12.506 4.869 ( -1.797 0.000 -4.509) 4.854 4.869 ( -1.797 0.000 4.509) 4.854 5.147 ( -4.755 0.000 -1.000) 4.859 5.147 ( -4.755 0.000 1.000) 4.859 5.696 ( 2.887 0.000 -1.471) 3.241 5.696 ( 2.887 0.000 1.471) 3.241 6.935 ( -1.627 0.000 -4.628) 4.906 6.935 ( -1.627 0.000 4.628) 4.906 7.154 ( 6.371 0.000 -9.700) 11.605 7.154 ( 6.371 0.000 9.700) 11.605 7.271 ( 0.131 0.000 -5.386) 5.388 7.271 ( 0.131 0.000 5.386) 5.388 7.396 ( 5.321 0.000 -7.397) 9.112 7.396 ( 5.321 0.000 7.397) 9.112 7.917 ( 0.547 0.000 -2.485) 2.545 7.917 ( 0.547 0.000 2.485) 2.545 9.309 ( 6.975 0.000 -5.054) 8.613 9.309 ( 6.975 0.000 5.054) 8.613 10.698 ( -8.954 0.000 -10.360) 13.693 10.698 ( -8.954 0.000 10.360) 13.693 ======================= Grid point 277 (87/112) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 15.231 0.000 -7.562) 17.005 1.152 ( 15.231 0.000 7.562) 17.005 1.516 ( 10.276 0.000 -12.954) 16.535 1.516 ( 10.276 0.000 12.954) 16.535 2.029 ( -8.914 0.000 -5.687) 10.574 2.029 ( -8.914 0.000 5.687) 10.574 2.532 ( -5.771 0.000 -8.062) 9.915 2.532 ( -5.771 0.000 8.062) 9.915 3.178 ( 5.518 0.000 -19.666) 20.426 3.178 ( 5.518 0.000 19.666) 20.426 3.940 ( -12.165 0.000 -9.490) 15.429 3.940 ( -12.165 0.000 9.490) 15.429 4.441 ( -0.779 0.000 -10.907) 10.935 4.441 ( -0.779 0.000 10.907) 10.935 4.497 ( 1.132 0.000 -1.684) 2.029 4.497 ( 1.132 0.000 1.684) 2.029 4.820 ( -2.509 0.000 -3.475) 4.286 4.820 ( -2.509 0.000 3.475) 4.286 5.020 ( -6.764 0.000 -1.419) 6.911 5.020 ( -6.764 0.000 1.419) 6.911 5.770 ( 3.577 0.000 -2.043) 4.119 5.770 ( 3.577 0.000 2.043) 4.119 6.916 ( -0.348 0.000 -4.938) 4.950 6.916 ( -0.348 0.000 4.938) 4.950 7.274 ( 0.165 0.000 -3.642) 3.646 7.274 ( 0.165 0.000 3.642) 3.646 7.293 ( 6.338 0.000 -8.635) 10.711 7.293 ( 6.338 0.000 8.635) 10.711 7.492 ( 2.626 0.000 -9.107) 9.478 7.492 ( 2.626 0.000 9.107) 9.478 7.931 ( 0.670 0.000 -1.666) 1.796 7.931 ( 0.670 0.000 1.666) 1.796 9.511 ( 11.193 0.000 -3.216) 11.646 9.511 ( 11.193 0.000 3.216) 11.646 10.458 ( -12.510 0.000 -5.584) 13.699 10.458 ( -12.510 0.000 5.584) 13.699 ======================= Grid point 279 (88/112) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 14.020 0.000 -5.825) 15.182 1.476 ( 14.020 0.000 5.825) 15.182 1.803 ( -11.611 0.000 -5.319) 12.771 1.803 ( -11.611 0.000 5.319) 12.771 1.826 ( 16.926 0.000 -7.079) 18.347 1.826 ( 16.926 0.000 7.079) 18.347 2.268 ( -16.311 0.000 -7.630) 18.007 2.268 ( -16.311 0.000 7.630) 18.007 3.377 ( 11.695 0.000 -15.865) 19.710 3.377 ( 11.695 0.000 15.865) 19.710 3.667 ( -12.894 0.000 -11.493) 17.273 3.667 ( -12.894 0.000 11.493) 17.273 4.473 ( 2.467 0.000 -5.452) 5.984 4.473 ( 2.467 0.000 5.452) 5.984 4.518 ( 0.692 0.000 -0.798) 1.056 4.518 ( 0.692 0.000 0.798) 1.056 4.776 ( -1.299 0.000 -1.437) 1.937 4.776 ( -1.299 0.000 1.437) 1.937 4.885 ( -4.625 0.000 -2.326) 5.177 4.885 ( -4.625 0.000 2.326) 5.177 5.831 ( 1.708 0.000 -1.006) 1.982 5.831 ( 1.708 0.000 1.006) 1.982 6.913 ( -0.010 0.000 -2.323) 2.323 6.913 ( -0.010 0.000 2.323) 2.323 7.277 ( 0.074 0.000 -1.277) 1.279 7.277 ( 0.074 0.000 1.277) 1.279 7.416 ( 4.945 0.000 -8.534) 9.863 7.416 ( 4.945 0.000 8.534) 9.863 7.495 ( -2.103 0.000 -9.222) 9.459 7.495 ( -2.103 0.000 9.222) 9.459 7.942 ( 0.294 0.000 -0.580) 0.650 7.942 ( 0.294 0.000 0.580) 0.650 9.747 ( 9.056 0.000 -1.114) 9.125 9.747 ( 9.056 0.000 1.114) 9.125 10.206 ( -9.341 0.000 -1.973) 9.548 10.206 ( -9.341 0.000 1.973) 9.548 ======================= Grid point 287 (89/112) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 20.312 -8.090) 21.863 0.983 ( 0.000 20.312 8.090) 21.863 1.439 ( 0.000 3.504 -20.837) 21.130 1.439 ( 0.000 3.504 20.837) 21.130 2.298 ( 0.000 5.982 -12.114) 13.511 2.298 ( 0.000 5.982 12.114) 13.511 2.493 ( 0.000 4.590 -15.784) 16.438 2.493 ( 0.000 4.590 15.784) 16.438 3.197 ( 0.000 4.035 -19.158) 19.578 3.197 ( 0.000 4.035 19.158) 19.578 4.087 ( 0.000 -12.751 -13.705) 18.719 4.087 ( 0.000 -12.751 13.705) 18.719 4.458 ( 0.000 -2.081 -5.599) 5.974 4.458 ( 0.000 -2.081 5.599) 5.974 4.607 ( 0.000 1.661 -5.130) 5.393 4.607 ( 0.000 1.661 5.130) 5.393 4.919 ( 0.000 2.204 -1.960) 2.949 4.919 ( 0.000 2.204 1.960) 2.949 5.271 ( 0.000 6.276 -0.144) 6.278 5.271 ( 0.000 6.276 0.144) 6.278 5.689 ( 0.000 2.682 -0.037) 2.682 5.689 ( 0.000 2.682 0.037) 2.682 6.747 ( 0.000 -15.711 -0.599) 15.722 6.747 ( 0.000 -15.711 0.599) 15.722 7.007 ( 0.000 -3.875 -11.969) 12.581 7.007 ( 0.000 -3.875 11.969) 12.581 7.282 ( 0.000 -0.958 -8.386) 8.441 7.282 ( 0.000 -0.958 8.386) 8.441 7.509 ( 0.000 12.278 -5.275) 13.364 7.509 ( 0.000 12.278 5.275) 13.364 7.962 ( 0.000 4.534 -2.993) 5.433 7.962 ( 0.000 4.534 2.993) 5.433 9.208 ( 0.000 -2.225 -4.589) 5.100 9.208 ( 0.000 -2.225 4.589) 5.100 10.683 ( 0.000 -10.735 -10.935) 15.323 10.683 ( 0.000 -10.735 10.935) 15.323 ======================= Grid point 289 (90/112) ======================= q-point: ( 0.14 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 8.228 17.783 -8.006) 21.167 1.079 ( 8.228 17.783 8.006) 21.167 1.429 ( 0.694 3.056 -18.336) 18.602 1.429 ( 0.694 3.056 18.336) 18.602 2.290 ( -2.214 9.573 -7.612) 12.429 2.290 ( -2.214 9.573 7.612) 12.429 2.537 ( 3.550 2.416 -14.440) 15.065 2.537 ( 3.550 2.416 14.440) 15.065 3.156 ( -2.933 1.461 -17.778) 18.078 3.156 ( -2.933 1.461 17.778) 18.078 4.024 ( -5.742 -10.795 -12.646) 17.590 4.024 ( -5.742 -10.795 12.646) 17.590 4.435 ( -1.543 -1.561 -6.223) 6.599 4.435 ( -1.543 -1.561 6.223) 6.599 4.586 ( -1.825 2.718 -4.249) 5.364 4.586 ( -1.825 2.718 4.249) 5.364 4.882 ( -2.912 1.008 -2.945) 4.263 4.882 ( -2.912 1.008 2.945) 4.263 5.206 ( -5.574 5.607 -0.955) 7.963 5.206 ( -5.574 5.607 0.955) 7.963 5.720 ( 2.607 2.244 -0.965) 3.573 5.720 ( 2.607 2.244 0.965) 3.573 6.739 ( -0.451 -14.792 -1.513) 14.876 6.739 ( -0.451 -14.792 1.513) 14.876 7.066 ( 4.830 -4.639 -10.295) 12.281 7.066 ( 4.830 -4.639 10.295) 12.281 7.320 ( 2.615 -0.797 -7.416) 7.903 7.320 ( 2.615 -0.797 7.416) 7.903 7.532 ( 1.901 10.766 -2.692) 11.259 7.532 ( 1.901 10.766 2.692) 11.259 7.977 ( 1.385 5.281 -2.531) 6.017 7.977 ( 1.385 5.281 2.531) 6.017 9.282 ( 6.737 -2.512 -4.205) 8.330 9.282 ( 6.737 -2.512 4.205) 8.330 10.591 ( -8.043 -9.769 -8.782) 15.402 10.591 ( -8.043 -9.769 8.782) 15.402 ======================= Grid point 291 (91/112) ======================= q-point: ( 0.29 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 11.976 11.150 -7.734) 18.099 1.299 ( 11.976 11.150 7.734) 18.099 1.541 ( 10.198 4.148 -11.229) 15.726 1.541 ( 10.198 4.148 11.229) 15.726 2.181 ( -7.736 12.878 -5.999) 16.176 2.181 ( -7.736 12.878 5.999) 16.176 2.529 ( -7.041 -0.117 -7.505) 10.292 2.529 ( -7.041 -0.117 7.505) 10.292 3.159 ( 5.187 -1.417 -17.260) 18.078 3.159 ( 5.187 -1.417 17.260) 18.078 3.854 ( -9.789 -6.735 -10.382) 15.779 3.854 ( -9.789 -6.735 10.382) 15.779 4.422 ( 0.795 -0.496 -7.783) 7.840 4.422 ( 0.795 -0.496 7.783) 7.840 4.548 ( -1.267 2.508 -2.984) 4.099 4.548 ( -1.267 2.508 2.984) 4.099 4.818 ( -2.735 -0.164 -3.012) 4.072 4.818 ( -2.735 -0.164 3.012) 4.072 5.061 ( -7.383 3.994 -0.998) 8.454 5.061 ( -7.383 3.994 0.998) 8.454 5.787 ( 3.264 1.621 -1.518) 3.948 5.787 ( 3.264 1.621 1.518) 3.948 6.735 ( 0.020 -13.894 -2.483) 14.114 6.735 ( 0.020 -13.894 2.483) 14.114 7.183 ( 5.534 -4.628 -8.396) 11.070 7.183 ( 5.534 -4.628 8.396) 11.070 7.362 ( 1.107 -0.636 -6.287) 6.416 7.362 ( 1.107 -0.636 6.287) 6.416 7.565 ( 0.662 7.537 -1.662) 7.746 7.565 ( 0.662 7.537 1.662) 7.746 8.015 ( 1.939 6.960 -1.355) 7.351 8.015 ( 1.939 6.960 1.355) 7.351 9.478 ( 10.982 -3.056 -2.882) 11.758 9.478 ( 10.982 -3.056 2.882) 11.758 10.371 ( -11.704 -8.012 -4.781) 14.968 10.371 ( -11.704 -8.012 4.781) 14.968 ======================= Grid point 293 (92/112) ======================= q-point: ( 0.43 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 13.143 7.885 -5.316) 16.223 1.582 ( 13.143 7.885 5.316) 16.223 1.799 ( 8.707 3.453 -5.883) 11.061 1.799 ( 8.707 3.453 5.883) 11.061 2.000 ( -4.679 12.651 -5.263) 14.478 2.000 ( -4.679 12.651 5.263) 14.478 2.261 ( -15.375 -0.521 -7.766) 17.233 2.261 ( -15.375 -0.521 7.766) 17.233 3.355 ( 11.536 -1.722 -15.271) 19.216 3.355 ( 11.536 -1.722 15.271) 19.216 3.619 ( -11.885 -3.786 -11.501) 16.966 3.619 ( -11.885 -3.786 11.501) 16.966 4.466 ( 2.368 -0.481 -5.468) 5.978 4.466 ( 2.368 -0.481 5.468) 5.978 4.533 ( -0.431 0.667 -2.262) 2.398 4.533 ( -0.431 0.667 2.262) 2.398 4.777 ( -0.865 0.210 -1.399) 1.658 4.777 ( -0.865 0.210 1.399) 1.658 4.921 ( -4.607 3.390 -1.567) 5.930 4.921 ( -4.607 3.390 1.567) 5.930 5.842 ( 1.522 1.034 -0.762) 1.992 5.842 ( 1.522 1.034 0.762) 1.992 6.736 ( 0.077 -13.446 -1.290) 13.508 6.736 ( 0.077 -13.446 1.290) 13.508 7.287 ( 3.790 -1.731 -6.712) 7.900 7.287 ( 3.790 -1.731 6.712) 7.900 7.363 ( -1.021 -4.781 -6.328) 7.996 7.363 ( -1.021 -4.781 6.328) 7.996 7.562 ( -0.486 7.175 -1.259) 7.301 7.562 ( -0.486 7.175 1.259) 7.301 8.047 ( 0.851 8.117 -0.363) 8.169 8.047 ( 0.851 8.117 0.363) 8.169 9.714 ( 9.362 -3.102 -1.015) 9.914 9.714 ( 9.362 -3.102 1.015) 9.914 10.128 ( -9.445 -7.231 -1.586) 12.000 10.128 ( -9.445 -7.231 1.586) 12.000 ======================= Grid point 301 (93/112) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.000 14.268 -2.650) 14.512 1.379 ( 0.000 14.268 2.650) 14.512 1.592 ( 0.000 12.692 -11.834) 17.353 1.592 ( 0.000 12.692 11.834) 17.353 2.445 ( 0.000 8.431 -18.016) 19.891 2.445 ( 0.000 8.431 18.016) 19.891 2.604 ( 0.000 5.344 -8.580) 10.108 2.604 ( 0.000 5.344 8.580) 10.108 3.323 ( 0.000 7.160 -11.290) 13.370 3.323 ( 0.000 7.160 11.290) 13.370 3.846 ( 0.000 -9.611 -12.840) 16.039 3.846 ( 0.000 -9.611 12.840) 16.039 4.434 ( 0.000 0.669 -4.971) 5.016 4.434 ( 0.000 0.669 4.971) 5.016 4.584 ( 0.000 -3.346 -3.865) 5.112 4.584 ( 0.000 -3.346 3.865) 5.112 4.955 ( 0.000 1.036 -0.595) 1.194 4.955 ( 0.000 1.036 0.595) 1.194 5.435 ( 0.000 8.703 -0.873) 8.747 5.435 ( 0.000 8.703 0.873) 8.747 5.772 ( 0.000 5.210 -0.167) 5.213 5.772 ( 0.000 5.210 0.167) 5.213 6.413 ( 0.000 -16.102 -1.718) 16.193 6.413 ( 0.000 -16.102 1.718) 16.193 6.911 ( 0.000 -5.116 -6.746) 8.467 6.911 ( 0.000 -5.116 6.746) 8.467 7.244 ( 0.000 -2.808 -8.239) 8.705 7.244 ( 0.000 -2.808 8.239) 8.705 7.706 ( 0.000 6.208 -6.714) 9.144 7.706 ( 0.000 6.208 6.714) 9.144 8.074 ( 0.000 5.704 -2.412) 6.194 8.074 ( 0.000 5.704 2.412) 6.194 9.149 ( 0.000 -3.278 -1.657) 3.673 9.149 ( 0.000 -3.278 1.657) 3.673 10.399 ( 0.000 -15.608 -7.271) 17.219 10.399 ( 0.000 -15.608 7.271) 17.219 ======================= Grid point 303 (94/112) ======================= q-point: ( 0.14 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 1.379 10.384 -6.150) 12.147 1.407 ( 1.379 10.384 6.150) 12.147 1.594 ( 2.984 14.298 -8.519) 16.909 1.594 ( 2.984 14.298 8.519) 16.909 2.492 ( 1.237 8.341 -10.253) 13.275 2.492 ( 1.237 8.341 10.253) 13.275 2.619 ( 2.049 6.040 -12.185) 13.754 2.619 ( 2.049 6.040 12.185) 13.754 3.220 ( -7.803 4.550 -7.897) 11.998 3.220 ( -7.803 4.550 7.897) 11.998 3.818 ( -2.706 -8.083 -11.557) 14.361 3.818 ( -2.706 -8.083 11.557) 14.361 4.430 ( -0.280 1.475 -4.851) 5.078 4.430 ( -0.280 1.475 4.851) 5.078 4.581 ( -0.471 -2.641 -2.300) 3.534 4.581 ( -0.471 -2.641 2.300) 3.534 4.899 ( -4.244 0.541 -1.820) 4.650 4.899 ( -4.244 0.541 1.820) 4.650 5.358 ( -6.905 8.362 -2.304) 11.086 5.358 ( -6.905 8.362 2.304) 11.086 5.787 ( 1.627 4.200 -0.661) 4.552 5.787 ( 1.627 4.200 0.661) 4.552 6.417 ( 0.446 -15.529 -1.944) 15.656 6.417 ( 0.446 -15.529 1.944) 15.656 6.963 ( 4.347 -5.301 -6.322) 9.326 6.963 ( 4.347 -5.301 6.322) 9.326 7.278 ( 2.591 -2.949 -7.716) 8.657 7.278 ( 2.591 -2.949 7.716) 8.657 7.711 ( 0.208 5.851 -4.794) 7.567 7.711 ( 0.208 5.851 4.794) 7.567 8.103 ( 2.502 6.068 -1.835) 6.815 8.103 ( 2.502 6.068 1.835) 6.815 9.214 ( 5.951 -3.889 -2.107) 7.415 9.214 ( 5.951 -3.889 2.107) 7.415 10.330 ( -6.185 -14.520 -6.006) 16.887 10.330 ( -6.185 -14.520 6.006) 16.887 ======================= Grid point 305 (95/112) ======================= q-point: ( 0.29 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 6.282 5.421 -7.447) 11.149 1.467 ( 6.282 5.421 7.447) 11.149 1.752 ( 10.211 13.927 -8.548) 19.269 1.752 ( 10.211 13.927 8.548) 19.269 2.443 ( -5.027 6.875 -7.579) 11.401 2.443 ( -5.027 6.875 7.579) 11.401 2.560 ( -11.259 6.904 -4.915) 14.092 2.560 ( -11.259 6.904 4.915) 14.092 3.153 ( 4.598 1.765 -11.451) 12.465 3.153 ( 4.598 1.765 11.451) 12.465 3.725 ( -6.117 -4.668 -9.516) 12.238 3.725 ( -6.117 -4.668 9.516) 12.238 4.431 ( 0.690 1.354 -6.200) 6.383 4.431 ( 0.690 1.354 6.200) 6.383 4.560 ( -1.452 -1.253 -4.509) 4.900 4.560 ( -1.452 -1.253 4.509) 4.900 4.817 ( -2.798 0.198 -2.630) 3.845 4.817 ( -2.798 0.198 2.630) 3.845 5.176 ( -9.030 6.628 -1.954) 11.371 5.176 ( -9.030 6.628 1.954) 11.371 5.833 ( 2.243 2.713 -0.731) 3.595 5.833 ( 2.243 2.713 0.731) 3.595 6.432 ( 0.791 -14.479 -2.007) 14.639 6.432 ( 0.791 -14.479 2.007) 14.639 7.069 ( 4.954 -6.109 -5.506) 9.601 7.069 ( 4.954 -6.109 5.506) 9.601 7.326 ( 1.411 -2.295 -6.314) 6.865 7.326 ( 1.411 -2.295 6.314) 6.865 7.708 ( -0.473 5.273 -1.811) 5.595 7.708 ( -0.473 5.273 1.811) 5.595 8.165 ( 2.850 6.523 -1.049) 7.196 8.165 ( 2.850 6.523 1.049) 7.196 9.391 ( 10.217 -5.123 -2.150) 11.630 9.391 ( 10.217 -5.123 2.150) 11.630 10.153 ( -9.884 -12.323 -3.339) 16.146 10.153 ( -9.884 -12.323 3.339) 16.146 ======================= Grid point 307 (96/112) ======================= q-point: ( 0.43 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 13.555 3.260 -3.131) 14.289 1.696 ( 13.555 3.260 3.131) 14.289 1.949 ( 4.119 8.240 -5.798) 10.885 1.949 ( 4.119 8.240 5.798) 10.885 2.248 ( -10.794 3.782 -5.650) 12.756 2.248 ( -10.794 3.782 5.650) 12.756 2.302 ( -8.007 11.131 -6.249) 15.069 2.302 ( -8.007 11.131 6.249) 15.069 3.340 ( 10.520 1.320 -12.316) 16.252 3.340 ( 10.520 1.320 12.316) 16.252 3.558 ( -9.268 -1.005 -9.617) 13.394 3.558 ( -9.268 -1.005 9.617) 13.394 4.461 ( 1.726 0.120 -5.649) 5.907 4.461 ( 1.726 0.120 5.649) 5.907 4.525 ( -1.618 -1.512 -5.135) 5.592 4.525 ( -1.618 -1.512 5.135) 5.592 4.788 ( -0.149 0.939 -1.325) 1.631 4.788 ( -0.149 0.939 1.325) 1.631 5.016 ( -4.793 5.518 -0.967) 7.373 5.016 ( -4.793 5.518 0.967) 7.373 5.870 ( 0.982 1.532 -0.326) 1.849 5.870 ( 0.982 1.532 0.326) 1.849 6.446 ( 0.385 -13.764 -0.919) 13.801 6.446 ( 0.385 -13.764 0.919) 13.801 7.155 ( 2.534 -7.951 -2.966) 8.857 7.155 ( 2.534 -7.951 2.966) 8.857 7.336 ( -0.203 -0.311 -3.306) 3.327 7.336 ( -0.203 -0.311 3.306) 3.327 7.697 ( -0.385 5.052 -0.302) 5.075 7.697 ( -0.385 5.052 0.302) 5.075 8.210 ( 1.134 6.657 -0.419) 6.766 8.210 ( 1.134 6.657 0.419) 6.766 9.623 ( 10.255 -5.606 -1.081) 11.737 9.623 ( 10.255 -5.606 1.081) 11.737 9.930 ( -9.944 -11.145 -0.919) 14.964 9.930 ( -9.944 -11.145 0.919) 14.964 ======================= Grid point 315 (97/112) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.000 8.543 -0.391) 8.552 1.591 ( 0.000 8.543 0.391) 8.552 1.881 ( 0.000 12.283 -0.648) 12.300 1.881 ( 0.000 12.283 0.648) 12.300 2.634 ( 0.000 7.359 -7.562) 10.552 2.634 ( 0.000 7.359 7.562) 10.552 2.735 ( 0.000 10.003 -11.223) 15.033 2.735 ( 0.000 10.003 11.223) 15.033 3.410 ( 0.000 -0.742 -5.228) 5.280 3.410 ( 0.000 -0.742 5.228) 5.280 3.724 ( 0.000 -1.533 -6.960) 7.127 3.724 ( 0.000 -1.533 6.960) 7.127 4.438 ( 0.000 -4.166 -3.133) 5.213 4.438 ( 0.000 -4.166 3.133) 5.213 4.567 ( 0.000 5.973 -5.875) 8.378 4.567 ( 0.000 5.973 5.875) 8.378 4.967 ( 0.000 0.494 -1.753) 1.822 4.967 ( 0.000 0.494 1.753) 1.822 5.607 ( 0.000 7.613 -0.411) 7.624 5.607 ( 0.000 7.613 0.411) 7.624 5.892 ( 0.000 5.545 -0.878) 5.614 5.892 ( 0.000 5.545 0.878) 5.614 6.101 ( 0.000 -13.232 -1.160) 13.283 6.101 ( 0.000 -13.232 1.160) 13.283 6.801 ( 0.000 -5.335 -2.799) 6.024 6.801 ( 0.000 -5.335 2.799) 6.024 7.164 ( 0.000 -4.875 -7.284) 8.765 7.164 ( 0.000 -4.875 7.284) 8.765 7.775 ( 0.000 1.019 -6.186) 6.270 7.775 ( 0.000 1.019 6.186) 6.270 8.170 ( 0.000 3.162 -1.091) 3.345 8.170 ( 0.000 3.162 1.091) 3.345 9.079 ( 0.000 -3.353 -1.628) 3.728 9.079 ( 0.000 -3.353 1.628) 3.728 10.076 ( 0.000 -14.907 -4.899) 15.691 10.076 ( 0.000 -14.907 4.899) 15.691 ======================= Grid point 317 (98/112) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -1.287 8.048 -4.875) 9.497 1.581 ( -1.287 8.048 4.875) 9.497 1.883 ( 2.118 11.175 -7.185) 13.453 1.883 ( 2.118 11.175 7.185) 13.453 2.603 ( -3.728 3.361 -6.535) 8.240 2.603 ( -3.728 3.361 6.535) 8.240 2.816 ( 5.557 12.259 -10.043) 16.794 2.816 ( 5.557 12.259 10.043) 16.794 3.289 ( -8.793 0.654 -3.683) 9.555 3.289 ( -8.793 0.654 3.683) 9.555 3.721 ( -0.565 -0.968 -6.107) 6.209 3.721 ( -0.565 -0.968 6.107) 6.209 4.446 ( 0.299 -3.472 -1.670) 3.865 4.446 ( 0.299 -3.472 1.670) 3.865 4.562 ( -0.409 4.656 -3.602) 5.901 4.562 ( -0.409 4.656 3.602) 5.901 4.911 ( -4.164 1.021 -2.781) 5.110 4.911 ( -4.164 1.021 2.781) 5.110 5.524 ( -7.850 7.198 -2.695) 10.986 5.524 ( -7.850 7.198 2.695) 10.986 5.880 ( -0.285 3.886 -1.735) 4.265 5.880 ( -0.285 3.886 1.735) 4.265 6.122 ( 1.751 -12.029 -2.195) 12.353 6.122 ( 1.751 -12.029 2.195) 12.353 6.852 ( 4.106 -5.314 -3.024) 7.365 6.852 ( 4.106 -5.314 3.024) 7.365 7.200 ( 2.862 -4.660 -6.532) 8.519 7.200 ( 2.862 -4.660 6.532) 8.519 7.781 ( 0.385 1.498 -4.808) 5.050 7.781 ( 0.385 1.498 4.808) 5.050 8.198 ( 2.347 2.656 -0.894) 3.656 8.198 ( 2.347 2.656 0.894) 3.656 9.130 ( 4.756 -3.999 -1.602) 6.417 9.130 ( 4.756 -3.999 1.602) 6.417 10.027 ( -4.447 -14.045 -4.269) 15.339 10.027 ( -4.447 -14.045 4.269) 15.339 ======================= Grid point 319 (99/112) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 3.161 6.000 -4.116) 7.933 1.581 ( 3.161 6.000 4.116) 7.933 1.995 ( 7.199 8.294 -10.455) 15.163 1.995 ( 7.199 8.294 10.455) 15.163 2.466 ( -9.245 -0.187 -7.281) 11.769 2.466 ( -9.245 -0.187 7.281) 11.769 2.769 ( -10.969 8.551 -4.401) 14.587 2.769 ( -10.969 8.551 4.401) 14.587 3.244 ( 6.442 6.554 -9.241) 13.033 3.244 ( 6.442 6.554 9.241) 13.033 3.690 ( -2.489 1.593 -5.297) 6.065 3.690 ( -2.489 1.593 5.297) 6.065 4.441 ( -0.509 -2.243 -4.997) 5.500 4.441 ( -0.509 -2.243 4.997) 5.500 4.544 ( -1.387 1.593 -5.690) 6.069 4.544 ( -1.387 1.593 5.690) 6.069 4.839 ( -1.983 2.442 -3.683) 4.844 4.839 ( -1.983 2.442 3.683) 4.844 5.311 ( -10.499 5.943 -2.943) 12.418 5.311 ( -10.499 5.943 2.943) 12.418 5.887 ( 0.629 1.994 -1.849) 2.791 5.887 ( 0.629 1.994 1.849) 2.791 6.162 ( 1.768 -10.829 -2.270) 11.205 6.162 ( 1.768 -10.829 2.270) 11.205 6.946 ( 4.064 -5.479 -3.208) 7.538 6.946 ( 4.064 -5.479 3.208) 7.538 7.264 ( 2.765 -3.846 -4.694) 6.669 7.264 ( 2.765 -3.846 4.694) 6.669 7.782 ( -0.412 2.196 -2.547) 3.388 7.782 ( -0.412 2.196 2.547) 3.388 8.256 ( 2.646 1.825 -0.834) 3.321 8.256 ( 2.646 1.825 0.834) 3.321 9.278 ( 8.734 -5.578 -1.966) 10.548 9.278 ( 8.734 -5.578 1.966) 10.548 9.894 ( -7.759 -12.016 -2.918) 14.598 9.894 ( -7.759 -12.016 2.918) 14.598 ======================= Grid point 321 (100/112) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 12.336 2.465 -2.487) 12.823 1.751 ( 12.336 2.465 2.487) 12.823 2.042 ( -9.283 1.010 -4.443) 10.341 2.042 ( -9.283 1.010 4.443) 10.341 2.315 ( 2.045 3.638 -4.460) 6.108 2.315 ( 2.045 3.638 4.460) 6.108 2.524 ( -9.833 8.381 -6.650) 14.531 2.524 ( -9.833 8.381 6.650) 14.531 3.418 ( 7.318 5.170 -7.311) 11.564 3.418 ( 7.318 5.170 7.311) 11.564 3.613 ( -4.349 6.740 -4.920) 9.410 3.613 ( -4.349 6.740 4.920) 9.410 4.442 ( 0.733 -3.226 -4.431) 5.530 4.442 ( 0.733 -3.226 4.431) 5.530 4.506 ( -1.824 1.171 -5.309) 5.735 4.506 ( -1.824 1.171 5.309) 5.735 4.823 ( 0.029 2.681 -1.729) 3.190 4.823 ( 0.029 2.681 1.729) 3.190 5.134 ( -4.918 5.525 -1.139) 7.484 5.134 ( -4.918 5.525 1.139) 7.484 5.898 ( 0.299 1.038 -0.717) 1.296 5.898 ( 0.299 1.038 0.717) 1.296 6.190 ( 0.680 -10.613 -0.940) 10.676 6.190 ( 0.680 -10.613 0.940) 10.676 7.009 ( 1.610 -5.828 -1.504) 6.231 7.009 ( 1.610 -5.828 1.504) 6.231 7.307 ( 1.045 -2.849 -1.863) 3.561 7.307 ( 1.045 -2.849 1.863) 3.561 7.770 ( -0.409 2.480 -0.757) 2.625 7.770 ( -0.409 2.480 0.757) 2.625 8.297 ( 1.037 1.359 -0.417) 1.760 8.297 ( 1.037 1.359 0.417) 1.760 9.486 ( 10.328 -7.366 -2.015) 12.845 9.486 ( 10.328 -7.366 2.015) 12.845 9.705 ( -9.732 -9.857 -1.993) 13.994 9.705 ( -9.732 -9.857 1.993) 13.994 ======================= Grid point 329 (101/112) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.000 7.263 -4.268) 8.424 1.757 ( 0.000 7.263 4.268) 8.424 2.080 ( 0.000 7.552 -1.365) 7.674 2.080 ( 0.000 7.552 1.365) 7.674 2.734 ( 0.000 3.884 -3.902) 5.506 2.734 ( 0.000 3.884 3.902) 5.506 2.999 ( 0.000 12.644 -3.859) 13.220 2.999 ( 0.000 12.644 3.859) 13.220 3.318 ( 0.000 -6.243 -6.729) 9.178 3.318 ( 0.000 -6.243 6.729) 9.178 3.733 ( 0.000 0.422 -0.426) 0.600 3.733 ( 0.000 0.422 0.426) 0.600 4.336 ( 0.000 -3.783 -1.164) 3.958 4.336 ( 0.000 -3.783 1.164) 3.958 4.735 ( 0.000 7.146 -5.193) 8.834 4.735 ( 0.000 7.146 5.193) 8.834 5.000 ( 0.000 3.671 -2.718) 4.568 5.000 ( 0.000 3.671 2.718) 4.568 5.742 ( 0.000 5.279 -1.606) 5.517 5.742 ( 0.000 5.279 1.606) 5.517 5.811 ( 0.000 -10.180 -2.169) 10.408 5.811 ( 0.000 -10.180 2.169) 10.408 6.052 ( 0.000 5.222 -0.662) 5.263 6.052 ( 0.000 5.222 0.662) 5.263 6.701 ( 0.000 -4.022 -0.815) 4.104 6.701 ( 0.000 -4.022 0.815) 4.104 7.048 ( 0.000 -6.030 -5.393) 8.090 7.048 ( 0.000 -6.030 5.393) 8.090 7.771 ( 0.000 -0.931 -4.638) 4.731 7.771 ( 0.000 -0.931 4.638) 4.731 8.203 ( 0.000 0.232 -0.246) 0.338 8.203 ( 0.000 0.232 0.246) 0.338 9.011 ( 0.000 -3.181 -3.452) 4.694 9.011 ( 0.000 -3.181 3.452) 4.694 9.805 ( 0.000 -10.968 -3.454) 11.499 9.805 ( 0.000 -10.968 3.454) 11.499 ======================= Grid point 331 (102/112) ======================= q-point: ( 0.14 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -1.443 7.908 -2.180) 8.329 1.748 ( -1.443 7.908 2.180) 8.329 2.046 ( -0.912 5.153 -6.558) 8.390 2.046 ( -0.912 5.153 6.558) 8.390 2.672 ( -5.744 3.723 -3.359) 7.625 2.672 ( -5.744 3.723 3.359) 7.625 3.050 ( -0.834 7.410 -3.556) 8.261 3.050 ( -0.834 7.410 3.556) 8.261 3.264 ( -0.254 -0.453 -8.512) 8.528 3.264 ( -0.254 -0.453 8.512) 8.528 3.745 ( 1.007 1.697 -1.289) 2.357 3.745 ( 1.007 1.697 1.289) 2.357 4.352 ( 1.169 -3.664 -3.524) 5.217 4.352 ( 1.169 -3.664 3.524) 5.217 4.683 ( -4.377 4.322 -3.154) 6.913 4.683 ( -4.377 4.322 3.154) 6.913 4.972 ( -1.862 5.652 -3.804) 7.062 4.972 ( -1.862 5.652 3.804) 7.062 5.641 ( -9.241 3.730 -2.736) 10.334 5.641 ( -9.241 3.730 2.736) 10.334 5.824 ( 1.334 -8.069 -0.666) 8.205 5.824 ( 1.334 -8.069 0.666) 8.205 6.049 ( -0.025 3.813 -1.355) 4.047 6.049 ( -0.025 3.813 1.355) 4.047 6.753 ( 4.283 -3.921 -1.686) 6.047 6.753 ( 4.283 -3.921 1.686) 6.047 7.090 ( 3.353 -5.696 -4.827) 8.185 7.090 ( 3.353 -5.696 4.827) 8.185 7.791 ( 1.427 -0.273 -4.042) 4.295 7.791 ( 1.427 -0.273 4.042) 4.295 8.213 ( 0.928 -0.841 -0.192) 1.267 8.213 ( 0.928 -0.841 0.192) 1.267 9.053 ( 3.876 -3.411 -2.834) 5.890 9.053 ( 3.876 -3.411 2.834) 5.890 9.771 ( -3.089 -10.356 -3.257) 11.287 9.771 ( -3.089 -10.356 3.257) 11.287 ======================= Grid point 333 (103/112) ======================= q-point: ( 0.29 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -0.033 6.599 -1.142) 6.697 1.713 ( -0.033 6.599 1.142) 6.697 2.086 ( 3.169 0.947 -11.567) 12.031 2.086 ( 3.169 0.947 11.567) 12.031 2.496 ( -9.757 3.526 -3.527) 10.957 2.496 ( -9.757 3.526 3.527) 10.957 2.865 ( -11.812 0.911 -5.559) 13.087 2.865 ( -11.812 0.911 5.559) 13.087 3.394 ( 8.078 7.222 -6.717) 12.748 3.394 ( 8.078 7.222 6.717) 12.748 3.770 ( 1.192 4.640 -2.169) 5.258 3.770 ( 1.192 4.640 2.169) 5.258 4.369 ( 0.099 -3.015 -5.209) 6.019 4.369 ( 0.099 -3.015 5.209) 6.019 4.588 ( -3.595 1.130 -2.162) 4.344 4.588 ( -3.595 1.130 2.162) 4.344 4.939 ( -1.373 7.142 -3.786) 8.199 4.939 ( -1.373 7.142 3.786) 8.199 5.404 ( -11.086 2.750 -3.061) 11.825 5.404 ( -11.086 2.750 3.061) 11.825 5.864 ( 2.189 -4.755 -1.741) 5.517 5.864 ( 2.189 -4.755 1.741) 5.517 6.043 ( -0.709 -0.080 -2.076) 2.195 6.043 ( -0.709 -0.080 2.076) 2.195 6.853 ( 4.343 -3.344 -2.396) 5.982 6.853 ( 4.343 -3.344 2.396) 5.982 7.165 ( 3.190 -5.553 -3.443) 7.271 7.165 ( 3.190 -5.553 3.443) 7.271 7.814 ( 0.565 1.269 -2.762) 3.092 7.814 ( 0.565 1.269 2.762) 3.092 8.239 ( 1.347 -3.069 -0.135) 3.354 8.239 ( 1.347 -3.069 0.135) 3.354 9.174 ( 7.174 -4.242 -2.086) 8.592 9.174 ( 7.174 -4.242 2.086) 8.592 9.676 ( -5.688 -8.788 -2.816) 10.840 9.676 ( -5.688 -8.788 2.816) 10.840 ======================= Grid point 335 (104/112) ======================= q-point: ( 0.43 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 8.413 2.365 -4.434) 9.800 1.801 ( 8.413 2.365 4.434) 9.800 2.031 ( -10.099 -1.418 -9.402) 13.871 2.031 ( -10.099 -1.418 9.402) 13.871 2.391 ( 1.911 4.059 -5.068) 6.768 2.391 ( 1.911 4.059 5.068) 6.768 2.643 ( -7.746 3.228 -5.828) 10.216 2.643 ( -7.746 3.228 5.828) 10.217 3.522 ( 3.222 4.872 -2.839) 6.494 3.522 ( 3.222 4.872 2.839) 6.495 3.792 ( 0.694 8.203 -1.274) 8.330 3.792 ( 0.694 8.203 1.274) 8.330 4.363 ( -0.232 -3.151 -2.486) 4.020 4.363 ( -0.232 -3.151 2.486) 4.020 4.541 ( -0.966 1.268 -1.608) 2.264 4.541 ( -0.966 1.268 1.608) 2.264 4.911 ( -1.030 5.985 -1.607) 6.282 4.911 ( -1.030 5.985 1.607) 6.282 5.230 ( -4.328 3.375 -1.448) 5.677 5.230 ( -4.328 3.375 1.448) 5.677 5.905 ( 1.260 -0.753 -1.395) 2.025 5.905 ( 1.260 -0.753 1.395) 2.025 6.023 ( -0.809 -5.007 -1.462) 5.278 6.023 ( -0.809 -5.007 1.462) 5.278 6.920 ( 1.701 -2.699 -1.159) 3.395 6.920 ( 1.701 -2.699 1.159) 3.395 7.214 ( 1.214 -5.896 -1.321) 6.163 7.214 ( 1.214 -5.896 1.321) 6.163 7.817 ( -0.064 2.438 -0.983) 2.630 7.817 ( -0.064 2.438 0.983) 2.630 8.261 ( 0.595 -4.525 -0.175) 4.568 8.261 ( 0.595 -4.525 0.175) 4.568 9.342 ( 7.885 -5.869 -2.025) 10.035 9.342 ( 7.885 -5.869 2.025) 10.035 9.535 ( -7.072 -6.666 -2.280) 9.983 9.535 ( -7.072 -6.666 2.280) 9.983 ======================= Grid point 343 (105/112) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 0.000 4.074 -5.345) 6.721 1.877 ( 0.000 4.074 5.345) 6.721 2.207 ( 0.000 4.659 -1.247) 4.823 2.207 ( 0.000 4.659 1.247) 4.823 2.814 ( 0.000 3.786 -1.110) 3.945 2.814 ( 0.000 3.786 1.110) 3.945 3.152 ( 0.000 -2.473 -1.584) 2.936 3.152 ( 0.000 -2.473 1.584) 2.936 3.243 ( 0.000 3.735 -7.393) 8.283 3.243 ( 0.000 3.735 7.393) 8.283 3.710 ( 0.000 -2.270 -0.208) 2.280 3.710 ( 0.000 -2.270 0.208) 2.280 4.310 ( 0.000 0.843 -0.787) 1.154 4.310 ( 0.000 0.843 0.787) 1.154 4.808 ( 0.000 0.884 -2.786) 2.923 4.808 ( 0.000 0.884 2.786) 2.923 5.118 ( 0.000 5.977 -2.417) 6.447 5.118 ( 0.000 5.977 2.417) 6.447 5.639 ( 0.000 -5.874 -1.400) 6.039 5.639 ( 0.000 -5.874 1.400) 6.039 5.822 ( 0.000 2.432 -1.935) 3.108 5.822 ( 0.000 2.432 1.935) 3.108 6.144 ( 0.000 3.163 -0.259) 3.174 6.144 ( 0.000 3.163 0.259) 3.174 6.646 ( 0.000 -1.334 -0.220) 1.352 6.646 ( 0.000 -1.334 0.220) 1.352 6.933 ( 0.000 -4.629 -2.823) 5.422 6.933 ( 0.000 -4.629 2.823) 5.422 7.749 ( 0.000 -1.023 -2.474) 2.677 7.749 ( 0.000 -1.023 2.474) 2.677 8.195 ( 0.000 -0.601 -0.565) 0.825 8.195 ( 0.000 -0.601 0.565) 0.825 8.953 ( 0.000 -2.247 -2.735) 3.540 8.953 ( 0.000 -2.247 2.735) 3.540 9.632 ( 0.000 -5.662 -1.909) 5.975 9.632 ( 0.000 -5.662 1.909) 5.975 ======================= Grid point 345 (106/112) ======================= q-point: ( 0.14 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 0.370 5.445 -3.511) 6.490 1.891 ( 0.370 5.445 3.511) 6.490 2.113 ( -6.060 1.584 -2.732) 6.834 2.113 ( -6.060 1.584 2.732) 6.834 2.763 ( -5.038 5.030 -1.742) 7.329 2.763 ( -5.038 5.030 1.742) 7.329 3.046 ( -9.071 -4.638 -3.750) 10.856 3.046 ( -9.071 -4.638 3.750) 10.856 3.349 ( 8.523 5.787 -4.298) 11.163 3.349 ( 8.523 5.787 4.298) 11.163 3.745 ( 2.772 -1.816 -0.380) 3.335 3.745 ( 2.772 -1.816 0.380) 3.335 4.330 ( 1.710 1.246 -3.153) 3.797 4.330 ( 1.710 1.246 3.153) 3.797 4.719 ( -7.028 -0.007 -2.084) 7.330 4.719 ( -7.028 -0.007 2.084) 7.330 5.115 ( -0.359 6.440 -2.652) 6.974 5.115 ( -0.359 6.440 2.652) 6.974 5.639 ( -3.613 -3.713 -3.163) 6.070 5.639 ( -3.613 -3.713 3.163) 6.070 5.729 ( -4.242 -0.351 -1.646) 4.563 5.729 ( -4.242 -0.351 1.646) 4.563 6.133 ( -1.248 3.410 -1.398) 3.892 6.133 ( -1.248 3.410 1.398) 3.892 6.697 ( 4.444 -1.548 -0.796) 4.772 6.697 ( 4.444 -1.548 0.796) 4.772 6.980 ( 3.628 -4.421 -2.689) 6.319 6.980 ( 3.628 -4.421 2.689) 6.319 7.780 ( 2.590 -0.582 -2.365) 3.556 7.780 ( 2.590 -0.582 2.365) 3.556 8.183 ( -1.036 -1.491 -0.474) 1.876 8.183 ( -1.036 -1.491 0.474) 1.876 8.994 ( 3.768 -2.141 -2.223) 4.871 8.994 ( 3.768 -2.141 2.223) 4.871 9.608 ( -2.237 -5.359 -1.879) 6.104 9.608 ( -2.237 -5.359 1.879) 6.104 ======================= Grid point 347 (107/112) ======================= q-point: ( 0.29 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -3.185 5.824 -0.895) 6.698 1.844 ( -3.185 5.824 0.895) 6.698 2.062 ( 0.190 -2.614 -7.966) 8.386 2.062 ( 0.190 -2.614 7.966) 8.386 2.601 ( -8.974 6.028 -5.756) 12.248 2.601 ( -8.974 6.028 5.756) 12.248 2.833 ( -9.456 -3.433 -6.598) 12.031 2.833 ( -9.456 -3.433 6.598) 12.031 3.529 ( 7.060 5.888 -2.856) 9.627 3.529 ( 7.060 5.888 2.856) 9.627 3.811 ( 3.125 -1.426 -0.763) 3.518 3.811 ( 3.125 -1.426 0.763) 3.518 4.365 ( 0.933 2.784 -4.746) 5.581 4.365 ( 0.933 2.784 4.746) 5.581 4.580 ( -4.577 -1.644 -0.894) 4.945 4.580 ( -4.577 -1.644 0.894) 4.945 5.098 ( -1.363 7.092 -2.282) 7.574 5.098 ( -1.363 7.092 2.282) 7.574 5.424 ( -11.106 -0.483 -1.675) 11.242 5.424 ( -11.106 -0.483 1.675) 11.242 5.767 ( 4.197 -3.542 -1.939) 5.824 5.767 ( 4.197 -3.542 1.939) 5.824 6.079 ( -3.765 2.180 -2.425) 4.981 6.079 ( -3.765 2.180 2.425) 4.981 6.809 ( 5.329 -0.943 -1.521) 5.621 6.809 ( 5.329 -0.943 1.521) 5.621 7.051 ( 2.491 -4.867 -2.107) 5.860 7.051 ( 2.491 -4.867 2.107) 5.860 7.840 ( 2.594 1.186 -2.001) 3.485 7.840 ( 2.594 1.186 2.001) 3.485 8.157 ( -1.275 -4.007 -0.309) 4.216 8.157 ( -1.275 -4.007 0.309) 4.216 9.108 ( 6.602 -2.095 -1.416) 7.070 9.108 ( 6.602 -2.095 1.416) 7.070 9.537 ( -4.369 -4.620 -1.761) 6.598 9.537 ( -4.369 -4.620 1.761) 6.598 ======================= Grid point 349 (108/112) ======================= q-point: ( 0.43 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 4.135 2.024 -3.706) 5.910 1.848 ( 4.135 2.024 3.706) 5.910 1.997 ( -6.980 -1.682 -6.598) 9.751 1.997 ( -6.980 -1.682 6.598) 9.751 2.488 ( -0.431 5.035 -4.315) 6.645 2.488 ( -0.431 5.035 4.315) 6.645 2.666 ( -5.595 -0.840 -4.957) 7.522 2.666 ( -5.595 -0.840 4.957) 7.522 3.628 ( 2.171 5.619 -0.995) 6.106 3.628 ( 2.171 5.619 0.995) 6.106 3.865 ( 1.531 -1.794 -0.349) 2.385 3.865 ( 1.531 -1.794 0.349) 2.385 4.364 ( -0.446 3.505 -2.093) 4.107 4.364 ( -0.446 3.505 2.093) 4.107 4.535 ( -0.475 -1.999 -0.346) 2.083 4.535 ( -0.475 -1.999 0.346) 2.083 5.058 ( -1.762 7.531 -1.024) 7.802 5.058 ( -1.762 7.531 1.024) 7.802 5.261 ( -3.579 -0.571 -1.164) 3.807 5.261 ( -3.579 -0.571 1.164) 3.807 5.869 ( 5.039 -1.844 -2.713) 6.013 5.869 ( 5.039 -1.844 2.713) 6.013 5.982 ( -5.029 -0.092 -2.863) 5.788 5.982 ( -5.029 -0.092 2.863) 5.788 6.898 ( 2.401 0.480 -0.924) 2.618 6.898 ( 2.401 0.480 0.924) 2.618 7.081 ( 0.491 -6.331 -0.955) 6.422 7.081 ( 0.491 -6.331 0.955) 6.422 7.879 ( 0.977 3.632 -0.853) 3.856 7.879 ( 0.977 3.632 0.853) 3.856 8.136 ( -0.568 -6.792 -0.207) 6.819 8.136 ( -0.568 -6.792 0.207) 6.819 9.259 ( 6.867 -2.254 -1.216) 7.329 9.259 ( 6.867 -2.254 1.216) 7.329 9.425 ( -5.776 -3.954 -1.447) 7.148 9.425 ( -5.776 -3.954 1.447) 7.148 ======================= Grid point 357 (109/112) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 -0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 -0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 -0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 -0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 -0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 -0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.880 ( 0.000 0.000 0.000) 0.000 6.880 ( 0.000 0.000 0.000) 0.000 7.737 ( 0.000 0.000 0.000) 0.000 7.737 ( 0.000 0.000 0.000) 0.000 8.188 ( 0.000 0.000 0.000) 0.000 8.188 ( 0.000 0.000 0.000) 0.000 8.928 ( 0.000 0.000 0.000) 0.000 8.928 ( 0.000 0.000 0.000) 0.000 9.573 ( 0.000 0.000 -0.000) 0.000 9.573 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 361 (110/112) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 2.815 0.000 0.000) 2.815 1.952 ( 2.815 0.000 0.000) 2.815 2.125 ( -10.102 0.000 0.000) 10.102 2.125 ( -10.102 0.000 0.000) 10.102 2.843 ( -2.589 0.000 0.000) 2.589 2.843 ( -2.589 0.000 0.000) 2.589 2.967 ( -10.525 0.000 -0.000) 10.525 2.967 ( -10.525 0.000 0.000) 10.525 3.418 ( 8.942 0.000 0.000) 8.942 3.418 ( 8.942 0.000 0.000) 8.942 3.712 ( 2.647 0.000 0.000) 2.647 3.712 ( 2.647 0.000 0.000) 2.647 4.355 ( 2.417 0.000 -0.000) 2.417 4.355 ( 2.417 0.000 0.000) 2.417 4.714 ( -7.825 0.000 0.000) 7.825 4.714 ( -7.825 0.000 0.000) 7.825 5.188 ( -0.014 0.000 0.000) 0.014 5.188 ( -0.014 0.000 0.000) 0.014 5.592 ( -0.417 0.000 -0.000) 0.417 5.592 ( -0.417 0.000 0.000) 0.417 5.729 ( -7.827 0.000 -0.000) 7.827 5.729 ( -7.827 0.000 0.000) 7.827 6.171 ( -1.292 0.000 0.000) 1.292 6.171 ( -1.292 0.000 0.000) 1.292 6.683 ( 4.381 0.000 -0.000) 4.381 6.683 ( 4.381 0.000 0.000) 4.381 6.930 ( 3.670 0.000 0.000) 3.670 6.930 ( 3.670 0.000 0.000) 3.670 7.773 ( 3.107 0.000 0.000) 3.107 7.773 ( 3.107 0.000 0.000) 3.107 8.166 ( -1.966 0.000 0.000) 1.966 8.166 ( -1.966 0.000 0.000) 1.966 8.971 ( 3.891 0.000 0.000) 3.891 8.971 ( 3.891 0.000 0.000) 3.891 9.552 ( -1.966 0.000 0.000) 1.966 9.552 ( -1.966 0.000 0.000) 1.966 ======================= Grid point 365 (111/112) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( -6.865 -0.000 -0.000) 6.865 1.926 ( -6.865 0.000 0.000) 6.865 2.013 ( 1.789 -0.000 0.000) 1.789 2.013 ( 1.789 0.000 0.000) 1.789 2.707 ( -11.714 -0.000 0.000) 11.714 2.707 ( -11.714 0.000 0.000) 11.714 2.755 ( -5.312 -0.000 -0.000) 5.312 2.755 ( -5.312 0.000 -0.000) 5.312 3.611 ( 7.942 -0.000 0.000) 7.942 3.611 ( 7.942 0.000 0.000) 7.942 3.765 ( 1.918 0.000 0.000) 1.918 3.765 ( 1.918 0.000 0.000) 1.918 4.420 ( 3.078 -0.000 -0.000) 3.078 4.420 ( 3.078 0.000 0.000) 3.078 4.547 ( -6.470 -0.000 0.000) 6.470 4.547 ( -6.470 0.000 0.000) 6.470 5.183 ( -0.476 0.000 0.000) 0.476 5.183 ( -0.476 0.000 0.000) 0.476 5.411 ( -11.732 -0.000 -0.000) 11.732 5.411 ( -11.732 0.000 0.000) 11.732 5.730 ( 4.646 0.000 0.000) 4.646 5.730 ( 4.646 0.000 0.000) 4.646 6.105 ( -4.692 0.000 0.000) 4.692 6.105 ( -4.692 0.000 0.000) 4.692 6.803 ( 6.144 -0.000 -0.000) 6.144 6.803 ( 6.144 0.000 0.000) 6.144 6.994 ( 1.688 0.000 0.000) 1.688 6.994 ( 1.688 0.000 0.000) 1.688 7.855 ( 4.254 0.000 0.000) 4.254 7.855 ( 4.254 0.000 0.000) 4.254 8.109 ( -3.249 0.000 0.000) 3.249 8.109 ( -3.249 0.000 0.000) 3.249 9.086 ( 6.619 0.000 0.000) 6.619 9.086 ( 6.619 0.000 0.000) 6.619 9.489 ( -3.998 0.000 0.000) 3.998 9.489 ( -3.998 0.000 0.000) 3.998 ======================= Grid point 369 (112/112) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 2.075 -0.000 0.000) 2.075 1.873 ( 2.075 0.000 0.000) 2.075 1.975 ( -5.318 -0.000 0.000) 5.318 1.975 ( -5.318 0.000 0.000) 5.318 2.565 ( -0.561 -0.000 0.000) 0.561 2.565 ( -0.561 0.000 0.000) 0.561 2.634 ( -5.430 -0.000 -0.000) 5.430 2.634 ( -5.430 0.000 -0.000) 5.430 3.738 ( 3.860 -0.000 -0.000) 3.860 3.738 ( 3.860 0.000 -0.000) 3.860 3.783 ( -0.495 -0.000 0.000) 0.495 3.783 ( -0.495 0.000 0.000) 0.495 4.459 ( 0.410 -0.000 -0.000) 0.410 4.459 ( 0.410 0.000 0.000) 0.410 4.465 ( -1.291 -0.000 0.000) 1.291 4.465 ( -1.291 0.000 0.000) 1.291 5.174 ( 0.120 -0.000 0.000) 0.120 5.174 ( 0.120 0.000 0.000) 0.120 5.221 ( -5.200 -0.000 -0.000) 5.200 5.221 ( -5.200 0.000 -0.000) 5.200 5.849 ( 6.164 0.000 0.000) 6.164 5.849 ( 6.164 0.000 0.000) 6.164 5.984 ( -6.264 0.000 0.000) 6.264 5.984 ( -6.264 0.000 0.000) 6.264 6.922 ( 4.639 -0.000 -0.000) 4.639 6.922 ( 4.639 0.000 0.000) 4.639 6.993 ( -1.798 -0.000 0.000) 1.798 6.993 ( -1.798 0.000 0.000) 1.798 7.946 ( 4.175 -0.000 0.000) 4.175 7.946 ( 4.175 0.000 0.000) 4.175 8.032 ( -3.841 0.000 0.000) 3.841 8.032 ( -3.841 0.000 0.000) 3.841 9.238 ( 7.204 0.000 0.000) 7.204 9.238 ( 7.204 0.000 0.000) 7.204 9.381 ( -5.973 0.000 0.000) 5.973 9.381 ( -5.973 0.000 0.000) 5.973 =================== 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 3/18144 10.0 423.683 261.118 257.254 0.000 0.000 -0.000 3/18144 20.0 85.081 70.472 65.164 0.000 0.000 -0.000 3/18144 30.0 34.770 31.024 27.993 0.000 0.000 0.000 3/18144 40.0 19.338 17.779 15.761 0.000 0.000 0.000 3/18144 50.0 12.773 11.929 10.441 0.000 0.000 0.000 3/18144 60.0 9.371 8.852 7.656 0.000 0.000 0.000 3/18144 70.0 7.359 7.023 6.000 0.000 0.000 0.000 3/18144 80.0 6.052 5.832 4.923 0.000 0.000 0.000 3/18144 90.0 5.143 5.001 4.175 0.000 0.000 0.000 3/18144 100.0 4.476 4.389 3.627 0.000 0.000 0.000 3/18144 110.0 3.968 3.920 3.210 0.000 0.000 0.000 3/18144 120.0 3.567 3.548 2.882 0.000 0.000 0.000 3/18144 130.0 3.243 3.245 2.618 0.000 0.000 0.000 3/18144 140.0 2.975 2.992 2.400 0.000 0.000 0.000 3/18144 150.0 2.750 2.778 2.216 0.000 0.000 0.000 3/18144 160.0 2.558 2.595 2.060 0.000 0.000 0.000 3/18144 170.0 2.392 2.435 1.926 0.000 0.000 0.000 3/18144 180.0 2.247 2.294 1.808 0.000 0.000 0.000 3/18144 190.0 2.119 2.169 1.704 0.000 0.000 0.000 3/18144 200.0 2.006 2.058 1.613 0.000 0.000 0.000 3/18144 210.0 1.904 1.958 1.530 0.000 0.000 0.000 3/18144 220.0 1.812 1.867 1.456 0.000 0.000 0.000 3/18144 230.0 1.729 1.784 1.389 0.000 0.000 0.000 3/18144 240.0 1.654 1.709 1.328 0.000 0.000 0.000 3/18144 250.0 1.585 1.640 1.273 0.000 0.000 0.000 3/18144 260.0 1.521 1.576 1.222 0.000 0.000 0.000 3/18144 270.0 1.463 1.517 1.174 0.000 0.000 0.000 3/18144 280.0 1.409 1.462 1.131 0.000 0.000 0.000 3/18144 290.0 1.359 1.412 1.091 0.000 0.000 0.000 3/18144 300.0 1.312 1.364 1.053 0.000 0.000 0.000 3/18144 310.0 1.269 1.320 1.018 0.000 0.000 0.000 3/18144 320.0 1.228 1.279 0.985 0.000 0.000 0.000 3/18144 330.0 1.190 1.240 0.955 0.000 0.000 0.000 3/18144 340.0 1.154 1.203 0.926 0.000 0.000 0.000 3/18144 350.0 1.121 1.169 0.899 0.000 0.000 0.000 3/18144 360.0 1.089 1.136 0.873 0.000 0.000 0.000 3/18144 370.0 1.059 1.105 0.849 0.000 0.000 0.000 3/18144 380.0 1.030 1.076 0.826 0.000 0.000 0.000 3/18144 390.0 1.004 1.049 0.805 0.000 0.000 0.000 3/18144 400.0 0.978 1.022 0.784 0.000 0.000 0.000 3/18144 410.0 0.954 0.997 0.765 0.000 0.000 0.000 3/18144 420.0 0.931 0.973 0.746 0.000 0.000 0.000 3/18144 430.0 0.909 0.951 0.729 0.000 0.000 0.000 3/18144 440.0 0.888 0.929 0.712 0.000 0.000 0.000 3/18144 450.0 0.868 0.909 0.696 0.000 0.000 0.000 3/18144 460.0 0.849 0.889 0.681 0.000 0.000 0.000 3/18144 470.0 0.831 0.870 0.666 0.000 0.000 0.000 3/18144 480.0 0.813 0.852 0.652 0.000 0.000 0.000 3/18144 490.0 0.796 0.834 0.638 0.000 0.000 0.000 3/18144 500.0 0.780 0.818 0.626 0.000 0.000 0.000 3/18144 510.0 0.765 0.802 0.613 0.000 0.000 0.000 3/18144 520.0 0.750 0.786 0.601 0.000 0.000 0.000 3/18144 530.0 0.736 0.771 0.590 0.000 0.000 0.000 3/18144 540.0 0.722 0.757 0.579 0.000 0.000 0.000 3/18144 550.0 0.709 0.743 0.568 0.000 0.000 0.000 3/18144 560.0 0.696 0.730 0.558 0.000 0.000 0.000 3/18144 570.0 0.684 0.717 0.548 0.000 0.000 0.000 3/18144 580.0 0.672 0.705 0.539 0.000 0.000 0.000 3/18144 590.0 0.660 0.693 0.529 0.000 0.000 0.000 3/18144 600.0 0.649 0.681 0.520 0.000 0.000 0.000 3/18144 610.0 0.639 0.670 0.512 0.000 0.000 0.000 3/18144 620.0 0.628 0.659 0.504 0.000 0.000 0.000 3/18144 630.0 0.618 0.649 0.495 0.000 0.000 0.000 3/18144 640.0 0.609 0.639 0.488 0.000 0.000 0.000 3/18144 650.0 0.599 0.629 0.480 0.000 0.000 0.000 3/18144 660.0 0.590 0.619 0.473 0.000 0.000 0.000 3/18144 670.0 0.581 0.610 0.466 0.000 0.000 0.000 3/18144 680.0 0.573 0.601 0.459 0.000 0.000 0.000 3/18144 690.0 0.564 0.592 0.452 0.000 0.000 0.000 3/18144 700.0 0.556 0.584 0.446 0.000 0.000 0.000 3/18144 710.0 0.548 0.576 0.439 0.000 0.000 0.000 3/18144 720.0 0.541 0.568 0.433 0.000 0.000 0.000 3/18144 730.0 0.533 0.560 0.427 0.000 0.000 0.000 3/18144 740.0 0.526 0.552 0.421 0.000 0.000 0.000 3/18144 750.0 0.519 0.545 0.416 0.000 0.000 0.000 3/18144 760.0 0.512 0.538 0.410 0.000 0.000 0.000 3/18144 770.0 0.505 0.531 0.405 0.000 0.000 0.000 3/18144 780.0 0.499 0.524 0.400 0.000 0.000 0.000 3/18144 790.0 0.493 0.517 0.395 0.000 0.000 0.000 3/18144 800.0 0.486 0.511 0.390 0.000 0.000 0.000 3/18144 810.0 0.480 0.505 0.385 0.000 0.000 0.000 3/18144 820.0 0.474 0.499 0.380 0.000 0.000 0.000 3/18144 830.0 0.469 0.492 0.376 0.000 0.000 0.000 3/18144 840.0 0.463 0.487 0.371 0.000 0.000 0.000 3/18144 850.0 0.458 0.481 0.367 0.000 0.000 0.000 3/18144 860.0 0.452 0.475 0.362 0.000 0.000 0.000 3/18144 870.0 0.447 0.470 0.358 0.000 0.000 0.000 3/18144 880.0 0.442 0.465 0.354 0.000 0.000 0.000 3/18144 890.0 0.437 0.459 0.350 0.000 0.000 0.000 3/18144 900.0 0.432 0.454 0.346 0.000 0.000 0.000 3/18144 910.0 0.427 0.449 0.342 0.000 0.000 0.000 3/18144 920.0 0.423 0.444 0.339 0.000 0.000 0.000 3/18144 930.0 0.418 0.440 0.335 0.000 0.000 0.000 3/18144 940.0 0.414 0.435 0.331 0.000 0.000 0.000 3/18144 950.0 0.409 0.430 0.328 0.000 0.000 0.000 3/18144 960.0 0.405 0.426 0.325 0.000 0.000 0.000 3/18144 970.0 0.401 0.421 0.321 0.000 0.000 0.000 3/18144 980.0 0.397 0.417 0.318 0.000 0.000 0.000 3/18144 990.0 0.393 0.413 0.315 0.000 0.000 0.000 3/18144 1000.0 0.389 0.409 0.312 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m7126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:10:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|