----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:47:19]------------------------- 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 9.263433350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.720247479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.375781309999999 Atomic positions (fractional): *1 Cs 0.46774433309057 0.75000000000000 0.32488101030844 132.905 2 Cs 0.03225566690943 0.25000000000000 0.82488101030844 132.905 *3 Cs 0.85284742602663 0.75000000000000 0.57066022966563 132.905 4 Cs 0.14715257397337 0.25000000000000 0.42933977033437 132.905 5 Cs 0.53225566690943 0.25000000000000 0.67511898969156 132.905 6 Cs 0.64715257397337 0.25000000000000 0.07066022966563 132.905 7 Cs 0.35284742602663 0.75000000000000 0.92933977033437 132.905 8 Cs 0.96774433309057 0.75000000000000 0.17511898969156 132.905 *9 Te 0.24494821672467 0.25000000000000 0.11635614361285 127.600 10 Te 0.25505178327533 0.75000000000000 0.61635614361285 127.600 11 Te 0.74494821672467 0.25000000000000 0.38364385638715 127.600 12 Te 0.75505178327533 0.75000000000000 0.88364385638715 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.263433350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.720247479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.375781309999999 Atomic positions (fractional): *1 Cs 0.46774433309057 0.75000000000000 0.32488101030844 132.905 > 1 2 Cs 0.03225566690943 0.25000000000000 0.82488101030844 132.905 > 2 *3 Cs 0.85284742602663 0.75000000000000 0.57066022966563 132.905 > 3 4 Cs 0.14715257397337 0.25000000000000 0.42933977033437 132.905 > 4 5 Cs 0.53225566690943 0.25000000000000 0.67511898969156 132.905 > 5 6 Cs 0.64715257397337 0.25000000000000 0.07066022966563 132.905 > 6 7 Cs 0.35284742602663 0.75000000000000 0.92933977033437 132.905 > 7 8 Cs 0.96774433309057 0.75000000000000 0.17511898969156 132.905 > 8 *9 Te 0.24494821672467 0.25000000000000 0.11635614361285 127.600 > 9 10 Te 0.25505178327533 0.75000000000000 0.61635614361285 127.600 > 10 11 Te 0.74494821672467 0.25000000000000 0.38364385638715 127.600 > 11 12 Te 0.75505178327533 0.75000000000000 0.88364385638715 127.600 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.526866699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.160742440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.751562619999998 Atomic positions (fractional): *1 Cs 0.23387216654528 0.25000000000000 0.16244050515422 132.905 > 1 2 Cs 0.73387216654528 0.25000000000000 0.16244050515422 132.905 > 1 3 Cs 0.23387216654528 0.58333333333333 0.16244050515422 132.905 > 1 4 Cs 0.73387216654528 0.58333333333333 0.16244050515422 132.905 > 1 5 Cs 0.23387216654528 0.91666666666667 0.16244050515422 132.905 > 1 6 Cs 0.73387216654528 0.91666666666667 0.16244050515422 132.905 > 1 7 Cs 0.23387216654528 0.25000000000000 0.66244050515422 132.905 > 1 8 Cs 0.73387216654528 0.25000000000000 0.66244050515422 132.905 > 1 9 Cs 0.23387216654528 0.58333333333333 0.66244050515422 132.905 > 1 10 Cs 0.73387216654528 0.58333333333333 0.66244050515422 132.905 > 1 11 Cs 0.23387216654528 0.91666666666667 0.66244050515422 132.905 > 1 12 Cs 0.73387216654528 0.91666666666667 0.66244050515422 132.905 > 1 13 Cs 0.01612783345472 0.08333333333333 0.41244050515422 132.905 > 2 14 Cs 0.51612783345472 0.08333333333333 0.41244050515422 132.905 > 2 15 Cs 0.01612783345472 0.41666666666667 0.41244050515422 132.905 > 2 16 Cs 0.51612783345472 0.41666666666667 0.41244050515422 132.905 > 2 17 Cs 0.01612783345472 0.75000000000000 0.41244050515422 132.905 > 2 18 Cs 0.51612783345472 0.75000000000000 0.41244050515422 132.905 > 2 19 Cs 0.01612783345472 0.08333333333333 0.91244050515422 132.905 > 2 20 Cs 0.51612783345472 0.08333333333333 0.91244050515422 132.905 > 2 21 Cs 0.01612783345472 0.41666666666667 0.91244050515422 132.905 > 2 22 Cs 0.51612783345472 0.41666666666667 0.91244050515422 132.905 > 2 23 Cs 0.01612783345472 0.75000000000000 0.91244050515422 132.905 > 2 24 Cs 0.51612783345472 0.75000000000000 0.91244050515422 132.905 > 2 *25 Cs 0.42642371301331 0.25000000000000 0.28533011483282 132.905 > 3 26 Cs 0.92642371301331 0.25000000000000 0.28533011483282 132.905 > 3 27 Cs 0.42642371301331 0.58333333333333 0.28533011483282 132.905 > 3 28 Cs 0.92642371301331 0.58333333333333 0.28533011483282 132.905 > 3 29 Cs 0.42642371301331 0.91666666666667 0.28533011483282 132.905 > 3 30 Cs 0.92642371301331 0.91666666666667 0.28533011483282 132.905 > 3 31 Cs 0.42642371301331 0.25000000000000 0.78533011483282 132.905 > 3 32 Cs 0.92642371301331 0.25000000000000 0.78533011483282 132.905 > 3 33 Cs 0.42642371301331 0.58333333333333 0.78533011483282 132.905 > 3 34 Cs 0.92642371301331 0.58333333333333 0.78533011483282 132.905 > 3 35 Cs 0.42642371301331 0.91666666666667 0.78533011483282 132.905 > 3 36 Cs 0.92642371301331 0.91666666666667 0.78533011483282 132.905 > 3 37 Cs 0.07357628698669 0.08333333333333 0.21466988516718 132.905 > 4 38 Cs 0.57357628698669 0.08333333333333 0.21466988516718 132.905 > 4 39 Cs 0.07357628698669 0.41666666666667 0.21466988516718 132.905 > 4 40 Cs 0.57357628698669 0.41666666666667 0.21466988516718 132.905 > 4 41 Cs 0.07357628698669 0.75000000000000 0.21466988516718 132.905 > 4 42 Cs 0.57357628698669 0.75000000000000 0.21466988516718 132.905 > 4 43 Cs 0.07357628698669 0.08333333333333 0.71466988516718 132.905 > 4 44 Cs 0.57357628698669 0.08333333333333 0.71466988516718 132.905 > 4 45 Cs 0.07357628698669 0.41666666666667 0.71466988516718 132.905 > 4 46 Cs 0.57357628698669 0.41666666666667 0.71466988516718 132.905 > 4 47 Cs 0.07357628698669 0.75000000000000 0.71466988516718 132.905 > 4 48 Cs 0.57357628698669 0.75000000000000 0.71466988516718 132.905 > 4 49 Cs 0.26612783345472 0.08333333333333 0.33755949484578 132.905 > 5 50 Cs 0.76612783345472 0.08333333333333 0.33755949484578 132.905 > 5 51 Cs 0.26612783345472 0.41666666666667 0.33755949484578 132.905 > 5 52 Cs 0.76612783345472 0.41666666666667 0.33755949484578 132.905 > 5 53 Cs 0.26612783345472 0.75000000000000 0.33755949484578 132.905 > 5 54 Cs 0.76612783345472 0.75000000000000 0.33755949484578 132.905 > 5 55 Cs 0.26612783345472 0.08333333333333 0.83755949484578 132.905 > 5 56 Cs 0.76612783345472 0.08333333333333 0.83755949484578 132.905 > 5 57 Cs 0.26612783345472 0.41666666666667 0.83755949484578 132.905 > 5 58 Cs 0.76612783345472 0.41666666666667 0.83755949484578 132.905 > 5 59 Cs 0.26612783345472 0.75000000000000 0.83755949484578 132.905 > 5 60 Cs 0.76612783345472 0.75000000000000 0.83755949484578 132.905 > 5 61 Cs 0.32357628698669 0.08333333333333 0.03533011483282 132.905 > 6 62 Cs 0.82357628698669 0.08333333333333 0.03533011483282 132.905 > 6 63 Cs 0.32357628698669 0.41666666666667 0.03533011483282 132.905 > 6 64 Cs 0.82357628698669 0.41666666666667 0.03533011483282 132.905 > 6 65 Cs 0.32357628698669 0.75000000000000 0.03533011483282 132.905 > 6 66 Cs 0.82357628698669 0.75000000000000 0.03533011483282 132.905 > 6 67 Cs 0.32357628698669 0.08333333333333 0.53533011483282 132.905 > 6 68 Cs 0.82357628698669 0.08333333333333 0.53533011483282 132.905 > 6 69 Cs 0.32357628698669 0.41666666666667 0.53533011483282 132.905 > 6 70 Cs 0.82357628698669 0.41666666666667 0.53533011483282 132.905 > 6 71 Cs 0.32357628698669 0.75000000000000 0.53533011483282 132.905 > 6 72 Cs 0.82357628698669 0.75000000000000 0.53533011483282 132.905 > 6 73 Cs 0.17642371301331 0.25000000000000 0.46466988516718 132.905 > 7 74 Cs 0.67642371301331 0.25000000000000 0.46466988516718 132.905 > 7 75 Cs 0.17642371301331 0.58333333333333 0.46466988516718 132.905 > 7 76 Cs 0.67642371301331 0.58333333333333 0.46466988516718 132.905 > 7 77 Cs 0.17642371301331 0.91666666666667 0.46466988516718 132.905 > 7 78 Cs 0.67642371301331 0.91666666666667 0.46466988516718 132.905 > 7 79 Cs 0.17642371301331 0.25000000000000 0.96466988516718 132.905 > 7 80 Cs 0.67642371301331 0.25000000000000 0.96466988516718 132.905 > 7 81 Cs 0.17642371301331 0.58333333333333 0.96466988516718 132.905 > 7 82 Cs 0.67642371301331 0.58333333333333 0.96466988516718 132.905 > 7 83 Cs 0.17642371301331 0.91666666666667 0.96466988516718 132.905 > 7 84 Cs 0.67642371301331 0.91666666666667 0.96466988516718 132.905 > 7 85 Cs 0.48387216654528 0.25000000000000 0.08755949484578 132.905 > 8 86 Cs 0.98387216654528 0.25000000000000 0.08755949484578 132.905 > 8 87 Cs 0.48387216654528 0.58333333333333 0.08755949484578 132.905 > 8 88 Cs 0.98387216654528 0.58333333333333 0.08755949484578 132.905 > 8 89 Cs 0.48387216654528 0.91666666666667 0.08755949484578 132.905 > 8 90 Cs 0.98387216654528 0.91666666666667 0.08755949484578 132.905 > 8 91 Cs 0.48387216654528 0.25000000000000 0.58755949484578 132.905 > 8 92 Cs 0.98387216654528 0.25000000000000 0.58755949484578 132.905 > 8 93 Cs 0.48387216654528 0.58333333333333 0.58755949484578 132.905 > 8 94 Cs 0.98387216654528 0.58333333333333 0.58755949484578 132.905 > 8 95 Cs 0.48387216654528 0.91666666666667 0.58755949484578 132.905 > 8 96 Cs 0.98387216654528 0.91666666666667 0.58755949484578 132.905 > 8 *97 Te 0.12247410836233 0.08333333333333 0.05817807180642 127.600 > 9 98 Te 0.62247410836233 0.08333333333333 0.05817807180642 127.600 > 9 99 Te 0.12247410836233 0.41666666666667 0.05817807180642 127.600 > 9 100 Te 0.62247410836233 0.41666666666667 0.05817807180642 127.600 > 9 101 Te 0.12247410836233 0.75000000000000 0.05817807180642 127.600 > 9 102 Te 0.62247410836233 0.75000000000000 0.05817807180642 127.600 > 9 103 Te 0.12247410836233 0.08333333333333 0.55817807180642 127.600 > 9 104 Te 0.62247410836233 0.08333333333333 0.55817807180642 127.600 > 9 105 Te 0.12247410836233 0.41666666666667 0.55817807180642 127.600 > 9 106 Te 0.62247410836233 0.41666666666667 0.55817807180642 127.600 > 9 107 Te 0.12247410836233 0.75000000000000 0.55817807180642 127.600 > 9 108 Te 0.62247410836233 0.75000000000000 0.55817807180642 127.600 > 9 109 Te 0.12752589163767 0.25000000000000 0.30817807180642 127.600 > 10 110 Te 0.62752589163767 0.25000000000000 0.30817807180642 127.600 > 10 111 Te 0.12752589163767 0.58333333333333 0.30817807180642 127.600 > 10 112 Te 0.62752589163767 0.58333333333333 0.30817807180642 127.600 > 10 113 Te 0.12752589163767 0.91666666666667 0.30817807180642 127.600 > 10 114 Te 0.62752589163767 0.91666666666667 0.30817807180642 127.600 > 10 115 Te 0.12752589163767 0.25000000000000 0.80817807180642 127.600 > 10 116 Te 0.62752589163767 0.25000000000000 0.80817807180642 127.600 > 10 117 Te 0.12752589163767 0.58333333333333 0.80817807180642 127.600 > 10 118 Te 0.62752589163767 0.58333333333333 0.80817807180642 127.600 > 10 119 Te 0.12752589163767 0.91666666666667 0.80817807180642 127.600 > 10 120 Te 0.62752589163767 0.91666666666667 0.80817807180642 127.600 > 10 121 Te 0.37247410836233 0.08333333333333 0.19182192819358 127.600 > 11 122 Te 0.87247410836233 0.08333333333333 0.19182192819358 127.600 > 11 123 Te 0.37247410836233 0.41666666666667 0.19182192819358 127.600 > 11 124 Te 0.87247410836233 0.41666666666667 0.19182192819358 127.600 > 11 125 Te 0.37247410836233 0.75000000000000 0.19182192819358 127.600 > 11 126 Te 0.87247410836233 0.75000000000000 0.19182192819358 127.600 > 11 127 Te 0.37247410836233 0.08333333333333 0.69182192819358 127.600 > 11 128 Te 0.87247410836233 0.08333333333333 0.69182192819358 127.600 > 11 129 Te 0.37247410836233 0.41666666666667 0.69182192819358 127.600 > 11 130 Te 0.87247410836233 0.41666666666667 0.69182192819358 127.600 > 11 131 Te 0.37247410836233 0.75000000000000 0.69182192819358 127.600 > 11 132 Te 0.87247410836233 0.75000000000000 0.69182192819358 127.600 > 11 133 Te 0.37752589163767 0.25000000000000 0.44182192819358 127.600 > 12 134 Te 0.87752589163767 0.25000000000000 0.44182192819358 127.600 > 12 135 Te 0.37752589163767 0.58333333333333 0.44182192819358 127.600 > 12 136 Te 0.87752589163767 0.58333333333333 0.44182192819358 127.600 > 12 137 Te 0.37752589163767 0.91666666666667 0.44182192819358 127.600 > 12 138 Te 0.87752589163767 0.91666666666667 0.44182192819358 127.600 > 12 139 Te 0.37752589163767 0.25000000000000 0.94182192819358 127.600 > 12 140 Te 0.87752589163767 0.25000000000000 0.94182192819358 127.600 > 12 141 Te 0.37752589163767 0.58333333333333 0.94182192819358 127.600 > 12 142 Te 0.87752589163767 0.58333333333333 0.94182192819358 127.600 > 12 143 Te 0.37752589163767 0.91666666666667 0.94182192819358 127.600 > 12 144 Te 0.87752589163767 0.91666666666667 0.94182192819358 127.600 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4173521 0.0000000 0.0000000 0.0000000 4.3935158 0.0000000 0.0000000 0.0000000 4.4338416 -------------------------- Born effective charges -------------------------- 1 Cs 1.2048967 0.0000000 0.0509293 0.0000000 1.3171188 0.0000000 0.0613358 0.0000000 1.1589221 2 Cs 1.2048967 0.0000000 -0.0509293 0.0000000 1.3171188 0.0000000 -0.0613358 0.0000000 1.1589221 3 Cs 1.0324703 0.0000000 0.0792776 0.0000000 0.9323373 0.0000000 0.0842374 0.0000000 1.1224538 4 Cs 1.0324703 0.0000000 0.0792776 0.0000000 0.9323373 0.0000000 0.0842374 0.0000000 1.1224538 5 Cs 1.2048967 0.0000000 0.0509293 0.0000000 1.3171188 0.0000000 0.0613358 0.0000000 1.1589221 6 Cs 1.0324703 0.0000000 -0.0792776 0.0000000 0.9323373 0.0000000 -0.0842374 0.0000000 1.1224538 7 Cs 1.0324703 0.0000000 -0.0792776 0.0000000 0.9323373 0.0000000 -0.0842374 0.0000000 1.1224538 8 Cs 1.2048967 0.0000000 -0.0509293 0.0000000 1.3171188 0.0000000 -0.0613358 0.0000000 1.1589221 9 Te -2.2373670 0.0000000 -0.0110675 0.0000000 -2.2494561 0.0000000 0.0845684 0.0000000 -2.2813759 10 Te -2.2373670 0.0000000 0.0110675 0.0000000 -2.2494561 0.0000000 -0.0845684 0.0000000 -2.2813759 11 Te -2.2373670 0.0000000 0.0110675 0.0000000 -2.2494561 0.0000000 -0.0845684 0.0000000 -2.2813759 12 Te -2.2373670 0.0000000 -0.0110675 0.0000000 -2.2494561 0.0000000 0.0845684 0.0000000 -2.2813759 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 100 / 240 - Time: 1.509 Solver_block: 200 / 240 - Time: 1.548 Solver_block: 240 / 240 - Time: 0.694 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.781 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:47:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:47:37]------------------------- 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 9.263433350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.720247479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.375781309999999 Atomic positions (fractional): 1 Cs 0.46774433309057 0.75000000000000 0.32488101030844 132.905 2 Cs 0.03225566690943 0.25000000000000 0.82488101030844 132.905 3 Cs 0.85284742602663 0.75000000000000 0.57066022966563 132.905 4 Cs 0.14715257397337 0.25000000000000 0.42933977033437 132.905 5 Cs 0.53225566690943 0.25000000000000 0.67511898969156 132.905 6 Cs 0.64715257397337 0.25000000000000 0.07066022966563 132.905 7 Cs 0.35284742602663 0.75000000000000 0.92933977033437 132.905 8 Cs 0.96774433309057 0.75000000000000 0.17511898969156 132.905 9 Te 0.24494821672467 0.25000000000000 0.11635614361285 127.600 10 Te 0.25505178327533 0.75000000000000 0.61635614361285 127.600 11 Te 0.74494821672467 0.25000000000000 0.38364385638715 127.600 12 Te 0.75505178327533 0.75000000000000 0.88364385638715 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.526866699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.160742440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.751562619999998 Atomic positions (fractional): 1 Cs 0.23387216654528 0.25000000000000 0.16244050515422 132.905 > 1 2 Cs 0.73387216654528 0.25000000000000 0.16244050515422 132.905 > 1 3 Cs 0.23387216654528 0.58333333333333 0.16244050515422 132.905 > 1 4 Cs 0.73387216654528 0.58333333333333 0.16244050515422 132.905 > 1 5 Cs 0.23387216654528 0.91666666666667 0.16244050515422 132.905 > 1 6 Cs 0.73387216654528 0.91666666666667 0.16244050515422 132.905 > 1 7 Cs 0.23387216654528 0.25000000000000 0.66244050515422 132.905 > 1 8 Cs 0.73387216654528 0.25000000000000 0.66244050515422 132.905 > 1 9 Cs 0.23387216654528 0.58333333333333 0.66244050515422 132.905 > 1 10 Cs 0.73387216654528 0.58333333333333 0.66244050515422 132.905 > 1 11 Cs 0.23387216654528 0.91666666666667 0.66244050515422 132.905 > 1 12 Cs 0.73387216654528 0.91666666666667 0.66244050515422 132.905 > 1 13 Cs 0.01612783345472 0.08333333333333 0.41244050515422 132.905 > 13 14 Cs 0.51612783345472 0.08333333333333 0.41244050515422 132.905 > 13 15 Cs 0.01612783345472 0.41666666666667 0.41244050515422 132.905 > 13 16 Cs 0.51612783345472 0.41666666666667 0.41244050515422 132.905 > 13 17 Cs 0.01612783345472 0.75000000000000 0.41244050515422 132.905 > 13 18 Cs 0.51612783345472 0.75000000000000 0.41244050515422 132.905 > 13 19 Cs 0.01612783345472 0.08333333333333 0.91244050515422 132.905 > 13 20 Cs 0.51612783345472 0.08333333333333 0.91244050515422 132.905 > 13 21 Cs 0.01612783345472 0.41666666666667 0.91244050515422 132.905 > 13 22 Cs 0.51612783345472 0.41666666666667 0.91244050515422 132.905 > 13 23 Cs 0.01612783345472 0.75000000000000 0.91244050515422 132.905 > 13 24 Cs 0.51612783345472 0.75000000000000 0.91244050515422 132.905 > 13 25 Cs 0.42642371301331 0.25000000000000 0.28533011483282 132.905 > 25 26 Cs 0.92642371301331 0.25000000000000 0.28533011483282 132.905 > 25 27 Cs 0.42642371301331 0.58333333333333 0.28533011483282 132.905 > 25 28 Cs 0.92642371301331 0.58333333333333 0.28533011483282 132.905 > 25 29 Cs 0.42642371301331 0.91666666666667 0.28533011483282 132.905 > 25 30 Cs 0.92642371301331 0.91666666666667 0.28533011483282 132.905 > 25 31 Cs 0.42642371301331 0.25000000000000 0.78533011483282 132.905 > 25 32 Cs 0.92642371301331 0.25000000000000 0.78533011483282 132.905 > 25 33 Cs 0.42642371301331 0.58333333333333 0.78533011483282 132.905 > 25 34 Cs 0.92642371301331 0.58333333333333 0.78533011483282 132.905 > 25 35 Cs 0.42642371301331 0.91666666666667 0.78533011483282 132.905 > 25 36 Cs 0.92642371301331 0.91666666666667 0.78533011483282 132.905 > 25 37 Cs 0.07357628698669 0.08333333333333 0.21466988516718 132.905 > 37 38 Cs 0.57357628698669 0.08333333333333 0.21466988516718 132.905 > 37 39 Cs 0.07357628698669 0.41666666666667 0.21466988516718 132.905 > 37 40 Cs 0.57357628698669 0.41666666666667 0.21466988516718 132.905 > 37 41 Cs 0.07357628698669 0.75000000000000 0.21466988516718 132.905 > 37 42 Cs 0.57357628698669 0.75000000000000 0.21466988516718 132.905 > 37 43 Cs 0.07357628698669 0.08333333333333 0.71466988516718 132.905 > 37 44 Cs 0.57357628698669 0.08333333333333 0.71466988516718 132.905 > 37 45 Cs 0.07357628698669 0.41666666666667 0.71466988516718 132.905 > 37 46 Cs 0.57357628698669 0.41666666666667 0.71466988516718 132.905 > 37 47 Cs 0.07357628698669 0.75000000000000 0.71466988516718 132.905 > 37 48 Cs 0.57357628698669 0.75000000000000 0.71466988516718 132.905 > 37 49 Cs 0.26612783345472 0.08333333333333 0.33755949484578 132.905 > 49 50 Cs 0.76612783345472 0.08333333333333 0.33755949484578 132.905 > 49 51 Cs 0.26612783345472 0.41666666666667 0.33755949484578 132.905 > 49 52 Cs 0.76612783345472 0.41666666666667 0.33755949484578 132.905 > 49 53 Cs 0.26612783345472 0.75000000000000 0.33755949484578 132.905 > 49 54 Cs 0.76612783345472 0.75000000000000 0.33755949484578 132.905 > 49 55 Cs 0.26612783345472 0.08333333333333 0.83755949484578 132.905 > 49 56 Cs 0.76612783345472 0.08333333333333 0.83755949484578 132.905 > 49 57 Cs 0.26612783345472 0.41666666666667 0.83755949484578 132.905 > 49 58 Cs 0.76612783345472 0.41666666666667 0.83755949484578 132.905 > 49 59 Cs 0.26612783345472 0.75000000000000 0.83755949484578 132.905 > 49 60 Cs 0.76612783345472 0.75000000000000 0.83755949484578 132.905 > 49 61 Cs 0.32357628698669 0.08333333333333 0.03533011483282 132.905 > 61 62 Cs 0.82357628698669 0.08333333333333 0.03533011483282 132.905 > 61 63 Cs 0.32357628698669 0.41666666666667 0.03533011483282 132.905 > 61 64 Cs 0.82357628698669 0.41666666666667 0.03533011483282 132.905 > 61 65 Cs 0.32357628698669 0.75000000000000 0.03533011483282 132.905 > 61 66 Cs 0.82357628698669 0.75000000000000 0.03533011483282 132.905 > 61 67 Cs 0.32357628698669 0.08333333333333 0.53533011483282 132.905 > 61 68 Cs 0.82357628698669 0.08333333333333 0.53533011483282 132.905 > 61 69 Cs 0.32357628698669 0.41666666666667 0.53533011483282 132.905 > 61 70 Cs 0.82357628698669 0.41666666666667 0.53533011483282 132.905 > 61 71 Cs 0.32357628698669 0.75000000000000 0.53533011483282 132.905 > 61 72 Cs 0.82357628698669 0.75000000000000 0.53533011483282 132.905 > 61 73 Cs 0.17642371301331 0.25000000000000 0.46466988516718 132.905 > 73 74 Cs 0.67642371301331 0.25000000000000 0.46466988516718 132.905 > 73 75 Cs 0.17642371301331 0.58333333333333 0.46466988516718 132.905 > 73 76 Cs 0.67642371301331 0.58333333333333 0.46466988516718 132.905 > 73 77 Cs 0.17642371301331 0.91666666666667 0.46466988516718 132.905 > 73 78 Cs 0.67642371301331 0.91666666666667 0.46466988516718 132.905 > 73 79 Cs 0.17642371301331 0.25000000000000 0.96466988516718 132.905 > 73 80 Cs 0.67642371301331 0.25000000000000 0.96466988516718 132.905 > 73 81 Cs 0.17642371301331 0.58333333333333 0.96466988516718 132.905 > 73 82 Cs 0.67642371301331 0.58333333333333 0.96466988516718 132.905 > 73 83 Cs 0.17642371301331 0.91666666666667 0.96466988516718 132.905 > 73 84 Cs 0.67642371301331 0.91666666666667 0.96466988516718 132.905 > 73 85 Cs 0.48387216654528 0.25000000000000 0.08755949484578 132.905 > 85 86 Cs 0.98387216654528 0.25000000000000 0.08755949484578 132.905 > 85 87 Cs 0.48387216654528 0.58333333333333 0.08755949484578 132.905 > 85 88 Cs 0.98387216654528 0.58333333333333 0.08755949484578 132.905 > 85 89 Cs 0.48387216654528 0.91666666666667 0.08755949484578 132.905 > 85 90 Cs 0.98387216654528 0.91666666666667 0.08755949484578 132.905 > 85 91 Cs 0.48387216654528 0.25000000000000 0.58755949484578 132.905 > 85 92 Cs 0.98387216654528 0.25000000000000 0.58755949484578 132.905 > 85 93 Cs 0.48387216654528 0.58333333333333 0.58755949484578 132.905 > 85 94 Cs 0.98387216654528 0.58333333333333 0.58755949484578 132.905 > 85 95 Cs 0.48387216654528 0.91666666666667 0.58755949484578 132.905 > 85 96 Cs 0.98387216654528 0.91666666666667 0.58755949484578 132.905 > 85 97 Te 0.12247410836233 0.08333333333333 0.05817807180642 127.600 > 97 98 Te 0.62247410836233 0.08333333333333 0.05817807180642 127.600 > 97 99 Te 0.12247410836233 0.41666666666667 0.05817807180642 127.600 > 97 100 Te 0.62247410836233 0.41666666666667 0.05817807180642 127.600 > 97 101 Te 0.12247410836233 0.75000000000000 0.05817807180642 127.600 > 97 102 Te 0.62247410836233 0.75000000000000 0.05817807180642 127.600 > 97 103 Te 0.12247410836233 0.08333333333333 0.55817807180642 127.600 > 97 104 Te 0.62247410836233 0.08333333333333 0.55817807180642 127.600 > 97 105 Te 0.12247410836233 0.41666666666667 0.55817807180642 127.600 > 97 106 Te 0.62247410836233 0.41666666666667 0.55817807180642 127.600 > 97 107 Te 0.12247410836233 0.75000000000000 0.55817807180642 127.600 > 97 108 Te 0.62247410836233 0.75000000000000 0.55817807180642 127.600 > 97 109 Te 0.12752589163767 0.25000000000000 0.30817807180642 127.600 > 109 110 Te 0.62752589163767 0.25000000000000 0.30817807180642 127.600 > 109 111 Te 0.12752589163767 0.58333333333333 0.30817807180642 127.600 > 109 112 Te 0.62752589163767 0.58333333333333 0.30817807180642 127.600 > 109 113 Te 0.12752589163767 0.91666666666667 0.30817807180642 127.600 > 109 114 Te 0.62752589163767 0.91666666666667 0.30817807180642 127.600 > 109 115 Te 0.12752589163767 0.25000000000000 0.80817807180642 127.600 > 109 116 Te 0.62752589163767 0.25000000000000 0.80817807180642 127.600 > 109 117 Te 0.12752589163767 0.58333333333333 0.80817807180642 127.600 > 109 118 Te 0.62752589163767 0.58333333333333 0.80817807180642 127.600 > 109 119 Te 0.12752589163767 0.91666666666667 0.80817807180642 127.600 > 109 120 Te 0.62752589163767 0.91666666666667 0.80817807180642 127.600 > 109 121 Te 0.37247410836233 0.08333333333333 0.19182192819358 127.600 > 121 122 Te 0.87247410836233 0.08333333333333 0.19182192819358 127.600 > 121 123 Te 0.37247410836233 0.41666666666667 0.19182192819358 127.600 > 121 124 Te 0.87247410836233 0.41666666666667 0.19182192819358 127.600 > 121 125 Te 0.37247410836233 0.75000000000000 0.19182192819358 127.600 > 121 126 Te 0.87247410836233 0.75000000000000 0.19182192819358 127.600 > 121 127 Te 0.37247410836233 0.08333333333333 0.69182192819358 127.600 > 121 128 Te 0.87247410836233 0.08333333333333 0.69182192819358 127.600 > 121 129 Te 0.37247410836233 0.41666666666667 0.69182192819358 127.600 > 121 130 Te 0.87247410836233 0.41666666666667 0.69182192819358 127.600 > 121 131 Te 0.37247410836233 0.75000000000000 0.69182192819358 127.600 > 121 132 Te 0.87247410836233 0.75000000000000 0.69182192819358 127.600 > 121 133 Te 0.37752589163767 0.25000000000000 0.44182192819358 127.600 > 133 134 Te 0.87752589163767 0.25000000000000 0.44182192819358 127.600 > 133 135 Te 0.37752589163767 0.58333333333333 0.44182192819358 127.600 > 133 136 Te 0.87752589163767 0.58333333333333 0.44182192819358 127.600 > 133 137 Te 0.37752589163767 0.91666666666667 0.44182192819358 127.600 > 133 138 Te 0.87752589163767 0.91666666666667 0.44182192819358 127.600 > 133 139 Te 0.37752589163767 0.25000000000000 0.94182192819358 127.600 > 133 140 Te 0.87752589163767 0.25000000000000 0.94182192819358 127.600 > 133 141 Te 0.37752589163767 0.58333333333333 0.94182192819358 127.600 > 133 142 Te 0.87752589163767 0.58333333333333 0.94182192819358 127.600 > 133 143 Te 0.37752589163767 0.91666666666667 0.94182192819358 127.600 > 133 144 Te 0.87752589163767 0.91666666666667 0.94182192819358 127.600 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4173521 0.0000000 0.0000000 0.0000000 4.3935158 0.0000000 0.0000000 0.0000000 4.4338416 -------------------------- Born effective charges -------------------------- 1 Cs 1.2048967 0.0000000 0.0509293 0.0000000 1.3171188 0.0000000 0.0613358 0.0000000 1.1589221 2 Cs 1.2048967 0.0000000 -0.0509293 0.0000000 1.3171188 0.0000000 -0.0613358 0.0000000 1.1589221 3 Cs 1.0324703 0.0000000 0.0792776 0.0000000 0.9323373 0.0000000 0.0842374 0.0000000 1.1224538 4 Cs 1.0324703 0.0000000 0.0792776 0.0000000 0.9323373 0.0000000 0.0842374 0.0000000 1.1224538 5 Cs 1.2048967 0.0000000 0.0509293 0.0000000 1.3171188 0.0000000 0.0613358 0.0000000 1.1589221 6 Cs 1.0324703 0.0000000 -0.0792776 0.0000000 0.9323373 0.0000000 -0.0842374 0.0000000 1.1224538 7 Cs 1.0324703 0.0000000 -0.0792776 0.0000000 0.9323373 0.0000000 -0.0842374 0.0000000 1.1224538 8 Cs 1.2048967 0.0000000 -0.0509293 0.0000000 1.3171188 0.0000000 -0.0613358 0.0000000 1.1589221 9 Te -2.2373670 0.0000000 -0.0110675 0.0000000 -2.2494561 0.0000000 0.0845684 0.0000000 -2.2813759 10 Te -2.2373670 0.0000000 0.0110675 0.0000000 -2.2494561 0.0000000 -0.0845684 0.0000000 -2.2813759 11 Te -2.2373670 0.0000000 0.0110675 0.0000000 -2.2494561 0.0000000 -0.0845684 0.0000000 -2.2813759 12 Te -2.2373670 0.0000000 -0.0110675 0.0000000 -2.2494561 0.0000000 0.0845684 0.0000000 -2.2813759 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:47:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:47:53]------------------------- 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 9.263433350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.720247479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.375781309999999 Atomic positions (fractional): 1 Cs 0.46774433309057 0.75000000000000 0.32488101030844 132.905 2 Cs 0.03225566690943 0.25000000000000 0.82488101030844 132.905 3 Cs 0.85284742602663 0.75000000000000 0.57066022966563 132.905 4 Cs 0.14715257397337 0.25000000000000 0.42933977033437 132.905 5 Cs 0.53225566690943 0.25000000000000 0.67511898969156 132.905 6 Cs 0.64715257397337 0.25000000000000 0.07066022966563 132.905 7 Cs 0.35284742602663 0.75000000000000 0.92933977033437 132.905 8 Cs 0.96774433309057 0.75000000000000 0.17511898969156 132.905 9 Te 0.24494821672467 0.25000000000000 0.11635614361285 127.600 10 Te 0.25505178327533 0.75000000000000 0.61635614361285 127.600 11 Te 0.74494821672467 0.25000000000000 0.38364385638715 127.600 12 Te 0.75505178327533 0.75000000000000 0.88364385638715 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.526866699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.160742440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.751562619999998 Atomic positions (fractional): 1 Cs 0.23387216654528 0.25000000000000 0.16244050515422 132.905 > 1 2 Cs 0.73387216654528 0.25000000000000 0.16244050515422 132.905 > 1 3 Cs 0.23387216654528 0.58333333333333 0.16244050515422 132.905 > 1 4 Cs 0.73387216654528 0.58333333333333 0.16244050515422 132.905 > 1 5 Cs 0.23387216654528 0.91666666666667 0.16244050515422 132.905 > 1 6 Cs 0.73387216654528 0.91666666666667 0.16244050515422 132.905 > 1 7 Cs 0.23387216654528 0.25000000000000 0.66244050515422 132.905 > 1 8 Cs 0.73387216654528 0.25000000000000 0.66244050515422 132.905 > 1 9 Cs 0.23387216654528 0.58333333333333 0.66244050515422 132.905 > 1 10 Cs 0.73387216654528 0.58333333333333 0.66244050515422 132.905 > 1 11 Cs 0.23387216654528 0.91666666666667 0.66244050515422 132.905 > 1 12 Cs 0.73387216654528 0.91666666666667 0.66244050515422 132.905 > 1 13 Cs 0.01612783345472 0.08333333333333 0.41244050515422 132.905 > 13 14 Cs 0.51612783345472 0.08333333333333 0.41244050515422 132.905 > 13 15 Cs 0.01612783345472 0.41666666666667 0.41244050515422 132.905 > 13 16 Cs 0.51612783345472 0.41666666666667 0.41244050515422 132.905 > 13 17 Cs 0.01612783345472 0.75000000000000 0.41244050515422 132.905 > 13 18 Cs 0.51612783345472 0.75000000000000 0.41244050515422 132.905 > 13 19 Cs 0.01612783345472 0.08333333333333 0.91244050515422 132.905 > 13 20 Cs 0.51612783345472 0.08333333333333 0.91244050515422 132.905 > 13 21 Cs 0.01612783345472 0.41666666666667 0.91244050515422 132.905 > 13 22 Cs 0.51612783345472 0.41666666666667 0.91244050515422 132.905 > 13 23 Cs 0.01612783345472 0.75000000000000 0.91244050515422 132.905 > 13 24 Cs 0.51612783345472 0.75000000000000 0.91244050515422 132.905 > 13 25 Cs 0.42642371301331 0.25000000000000 0.28533011483282 132.905 > 25 26 Cs 0.92642371301331 0.25000000000000 0.28533011483282 132.905 > 25 27 Cs 0.42642371301331 0.58333333333333 0.28533011483282 132.905 > 25 28 Cs 0.92642371301331 0.58333333333333 0.28533011483282 132.905 > 25 29 Cs 0.42642371301331 0.91666666666667 0.28533011483282 132.905 > 25 30 Cs 0.92642371301331 0.91666666666667 0.28533011483282 132.905 > 25 31 Cs 0.42642371301331 0.25000000000000 0.78533011483282 132.905 > 25 32 Cs 0.92642371301331 0.25000000000000 0.78533011483282 132.905 > 25 33 Cs 0.42642371301331 0.58333333333333 0.78533011483282 132.905 > 25 34 Cs 0.92642371301331 0.58333333333333 0.78533011483282 132.905 > 25 35 Cs 0.42642371301331 0.91666666666667 0.78533011483282 132.905 > 25 36 Cs 0.92642371301331 0.91666666666667 0.78533011483282 132.905 > 25 37 Cs 0.07357628698669 0.08333333333333 0.21466988516718 132.905 > 37 38 Cs 0.57357628698669 0.08333333333333 0.21466988516718 132.905 > 37 39 Cs 0.07357628698669 0.41666666666667 0.21466988516718 132.905 > 37 40 Cs 0.57357628698669 0.41666666666667 0.21466988516718 132.905 > 37 41 Cs 0.07357628698669 0.75000000000000 0.21466988516718 132.905 > 37 42 Cs 0.57357628698669 0.75000000000000 0.21466988516718 132.905 > 37 43 Cs 0.07357628698669 0.08333333333333 0.71466988516718 132.905 > 37 44 Cs 0.57357628698669 0.08333333333333 0.71466988516718 132.905 > 37 45 Cs 0.07357628698669 0.41666666666667 0.71466988516718 132.905 > 37 46 Cs 0.57357628698669 0.41666666666667 0.71466988516718 132.905 > 37 47 Cs 0.07357628698669 0.75000000000000 0.71466988516718 132.905 > 37 48 Cs 0.57357628698669 0.75000000000000 0.71466988516718 132.905 > 37 49 Cs 0.26612783345472 0.08333333333333 0.33755949484578 132.905 > 49 50 Cs 0.76612783345472 0.08333333333333 0.33755949484578 132.905 > 49 51 Cs 0.26612783345472 0.41666666666667 0.33755949484578 132.905 > 49 52 Cs 0.76612783345472 0.41666666666667 0.33755949484578 132.905 > 49 53 Cs 0.26612783345472 0.75000000000000 0.33755949484578 132.905 > 49 54 Cs 0.76612783345472 0.75000000000000 0.33755949484578 132.905 > 49 55 Cs 0.26612783345472 0.08333333333333 0.83755949484578 132.905 > 49 56 Cs 0.76612783345472 0.08333333333333 0.83755949484578 132.905 > 49 57 Cs 0.26612783345472 0.41666666666667 0.83755949484578 132.905 > 49 58 Cs 0.76612783345472 0.41666666666667 0.83755949484578 132.905 > 49 59 Cs 0.26612783345472 0.75000000000000 0.83755949484578 132.905 > 49 60 Cs 0.76612783345472 0.75000000000000 0.83755949484578 132.905 > 49 61 Cs 0.32357628698669 0.08333333333333 0.03533011483282 132.905 > 61 62 Cs 0.82357628698669 0.08333333333333 0.03533011483282 132.905 > 61 63 Cs 0.32357628698669 0.41666666666667 0.03533011483282 132.905 > 61 64 Cs 0.82357628698669 0.41666666666667 0.03533011483282 132.905 > 61 65 Cs 0.32357628698669 0.75000000000000 0.03533011483282 132.905 > 61 66 Cs 0.82357628698669 0.75000000000000 0.03533011483282 132.905 > 61 67 Cs 0.32357628698669 0.08333333333333 0.53533011483282 132.905 > 61 68 Cs 0.82357628698669 0.08333333333333 0.53533011483282 132.905 > 61 69 Cs 0.32357628698669 0.41666666666667 0.53533011483282 132.905 > 61 70 Cs 0.82357628698669 0.41666666666667 0.53533011483282 132.905 > 61 71 Cs 0.32357628698669 0.75000000000000 0.53533011483282 132.905 > 61 72 Cs 0.82357628698669 0.75000000000000 0.53533011483282 132.905 > 61 73 Cs 0.17642371301331 0.25000000000000 0.46466988516718 132.905 > 73 74 Cs 0.67642371301331 0.25000000000000 0.46466988516718 132.905 > 73 75 Cs 0.17642371301331 0.58333333333333 0.46466988516718 132.905 > 73 76 Cs 0.67642371301331 0.58333333333333 0.46466988516718 132.905 > 73 77 Cs 0.17642371301331 0.91666666666667 0.46466988516718 132.905 > 73 78 Cs 0.67642371301331 0.91666666666667 0.46466988516718 132.905 > 73 79 Cs 0.17642371301331 0.25000000000000 0.96466988516718 132.905 > 73 80 Cs 0.67642371301331 0.25000000000000 0.96466988516718 132.905 > 73 81 Cs 0.17642371301331 0.58333333333333 0.96466988516718 132.905 > 73 82 Cs 0.67642371301331 0.58333333333333 0.96466988516718 132.905 > 73 83 Cs 0.17642371301331 0.91666666666667 0.96466988516718 132.905 > 73 84 Cs 0.67642371301331 0.91666666666667 0.96466988516718 132.905 > 73 85 Cs 0.48387216654528 0.25000000000000 0.08755949484578 132.905 > 85 86 Cs 0.98387216654528 0.25000000000000 0.08755949484578 132.905 > 85 87 Cs 0.48387216654528 0.58333333333333 0.08755949484578 132.905 > 85 88 Cs 0.98387216654528 0.58333333333333 0.08755949484578 132.905 > 85 89 Cs 0.48387216654528 0.91666666666667 0.08755949484578 132.905 > 85 90 Cs 0.98387216654528 0.91666666666667 0.08755949484578 132.905 > 85 91 Cs 0.48387216654528 0.25000000000000 0.58755949484578 132.905 > 85 92 Cs 0.98387216654528 0.25000000000000 0.58755949484578 132.905 > 85 93 Cs 0.48387216654528 0.58333333333333 0.58755949484578 132.905 > 85 94 Cs 0.98387216654528 0.58333333333333 0.58755949484578 132.905 > 85 95 Cs 0.48387216654528 0.91666666666667 0.58755949484578 132.905 > 85 96 Cs 0.98387216654528 0.91666666666667 0.58755949484578 132.905 > 85 97 Te 0.12247410836233 0.08333333333333 0.05817807180642 127.600 > 97 98 Te 0.62247410836233 0.08333333333333 0.05817807180642 127.600 > 97 99 Te 0.12247410836233 0.41666666666667 0.05817807180642 127.600 > 97 100 Te 0.62247410836233 0.41666666666667 0.05817807180642 127.600 > 97 101 Te 0.12247410836233 0.75000000000000 0.05817807180642 127.600 > 97 102 Te 0.62247410836233 0.75000000000000 0.05817807180642 127.600 > 97 103 Te 0.12247410836233 0.08333333333333 0.55817807180642 127.600 > 97 104 Te 0.62247410836233 0.08333333333333 0.55817807180642 127.600 > 97 105 Te 0.12247410836233 0.41666666666667 0.55817807180642 127.600 > 97 106 Te 0.62247410836233 0.41666666666667 0.55817807180642 127.600 > 97 107 Te 0.12247410836233 0.75000000000000 0.55817807180642 127.600 > 97 108 Te 0.62247410836233 0.75000000000000 0.55817807180642 127.600 > 97 109 Te 0.12752589163767 0.25000000000000 0.30817807180642 127.600 > 109 110 Te 0.62752589163767 0.25000000000000 0.30817807180642 127.600 > 109 111 Te 0.12752589163767 0.58333333333333 0.30817807180642 127.600 > 109 112 Te 0.62752589163767 0.58333333333333 0.30817807180642 127.600 > 109 113 Te 0.12752589163767 0.91666666666667 0.30817807180642 127.600 > 109 114 Te 0.62752589163767 0.91666666666667 0.30817807180642 127.600 > 109 115 Te 0.12752589163767 0.25000000000000 0.80817807180642 127.600 > 109 116 Te 0.62752589163767 0.25000000000000 0.80817807180642 127.600 > 109 117 Te 0.12752589163767 0.58333333333333 0.80817807180642 127.600 > 109 118 Te 0.62752589163767 0.58333333333333 0.80817807180642 127.600 > 109 119 Te 0.12752589163767 0.91666666666667 0.80817807180642 127.600 > 109 120 Te 0.62752589163767 0.91666666666667 0.80817807180642 127.600 > 109 121 Te 0.37247410836233 0.08333333333333 0.19182192819358 127.600 > 121 122 Te 0.87247410836233 0.08333333333333 0.19182192819358 127.600 > 121 123 Te 0.37247410836233 0.41666666666667 0.19182192819358 127.600 > 121 124 Te 0.87247410836233 0.41666666666667 0.19182192819358 127.600 > 121 125 Te 0.37247410836233 0.75000000000000 0.19182192819358 127.600 > 121 126 Te 0.87247410836233 0.75000000000000 0.19182192819358 127.600 > 121 127 Te 0.37247410836233 0.08333333333333 0.69182192819358 127.600 > 121 128 Te 0.87247410836233 0.08333333333333 0.69182192819358 127.600 > 121 129 Te 0.37247410836233 0.41666666666667 0.69182192819358 127.600 > 121 130 Te 0.87247410836233 0.41666666666667 0.69182192819358 127.600 > 121 131 Te 0.37247410836233 0.75000000000000 0.69182192819358 127.600 > 121 132 Te 0.87247410836233 0.75000000000000 0.69182192819358 127.600 > 121 133 Te 0.37752589163767 0.25000000000000 0.44182192819358 127.600 > 133 134 Te 0.87752589163767 0.25000000000000 0.44182192819358 127.600 > 133 135 Te 0.37752589163767 0.58333333333333 0.44182192819358 127.600 > 133 136 Te 0.87752589163767 0.58333333333333 0.44182192819358 127.600 > 133 137 Te 0.37752589163767 0.91666666666667 0.44182192819358 127.600 > 133 138 Te 0.87752589163767 0.91666666666667 0.44182192819358 127.600 > 133 139 Te 0.37752589163767 0.25000000000000 0.94182192819358 127.600 > 133 140 Te 0.87752589163767 0.25000000000000 0.94182192819358 127.600 > 133 141 Te 0.37752589163767 0.58333333333333 0.94182192819358 127.600 > 133 142 Te 0.87752589163767 0.58333333333333 0.94182192819358 127.600 > 133 143 Te 0.37752589163767 0.91666666666667 0.94182192819358 127.600 > 133 144 Te 0.87752589163767 0.91666666666667 0.94182192819358 127.600 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4173521 0.0000000 0.0000000 0.0000000 4.3935158 0.0000000 0.0000000 0.0000000 4.4338416 -------------------------- Born effective charges -------------------------- 1 Cs 1.2048967 0.0000000 0.0509293 0.0000000 1.3171188 0.0000000 0.0613358 0.0000000 1.1589221 2 Cs 1.2048967 0.0000000 -0.0509293 0.0000000 1.3171188 0.0000000 -0.0613358 0.0000000 1.1589221 3 Cs 1.0324703 0.0000000 0.0792776 0.0000000 0.9323373 0.0000000 0.0842374 0.0000000 1.1224538 4 Cs 1.0324703 0.0000000 0.0792776 0.0000000 0.9323373 0.0000000 0.0842374 0.0000000 1.1224538 5 Cs 1.2048967 0.0000000 0.0509293 0.0000000 1.3171188 0.0000000 0.0613358 0.0000000 1.1589221 6 Cs 1.0324703 0.0000000 -0.0792776 0.0000000 0.9323373 0.0000000 -0.0842374 0.0000000 1.1224538 7 Cs 1.0324703 0.0000000 -0.0792776 0.0000000 0.9323373 0.0000000 -0.0842374 0.0000000 1.1224538 8 Cs 1.2048967 0.0000000 -0.0509293 0.0000000 1.3171188 0.0000000 -0.0613358 0.0000000 1.1589221 9 Te -2.2373670 0.0000000 -0.0110675 0.0000000 -2.2494561 0.0000000 0.0845684 0.0000000 -2.2813759 10 Te -2.2373670 0.0000000 0.0110675 0.0000000 -2.2494561 0.0000000 -0.0845684 0.0000000 -2.2813759 11 Te -2.2373670 0.0000000 0.0110675 0.0000000 -2.2494561 0.0000000 -0.0845684 0.0000000 -2.2813759 12 Te -2.2373670 0.0000000 -0.0110675 0.0000000 -2.2494561 0.0000000 0.0845684 0.0000000 -2.2813759 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 9 4 ] 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: 0.49, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.543 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.173 ( 8.521 0.000 0.000) 8.521 0.238 ( 10.778 0.000 0.000) 10.778 0.346 ( 15.165 0.000 0.000) 15.165 0.579 ( 2.827 0.000 0.000) 2.827 0.782 ( -7.416 0.000 0.000) 7.416 0.783 ( -6.928 0.000 0.000) 6.928 0.863 ( -3.288 0.000 0.000) 3.288 0.950 ( -2.755 0.000 0.000) 2.755 0.978 ( -0.779 0.000 0.000) 0.779 1.130 ( -4.500 0.000 0.000) 4.500 1.165 ( -0.026 0.000 0.000) 0.026 1.205 ( -2.289 0.000 0.000) 2.289 1.230 ( 0.391 0.000 0.000) 0.391 1.284 ( -4.405 0.000 0.000) 4.405 1.303 ( -6.958 0.000 0.000) 6.958 1.349 ( 2.796 0.000 0.000) 2.796 1.377 ( -4.266 0.000 0.000) 4.266 1.402 ( 0.470 0.000 0.000) 0.470 1.481 ( -5.355 0.000 0.000) 5.355 1.538 ( 2.670 0.000 0.000) 2.670 1.652 ( 1.745 0.000 0.000) 1.745 1.707 ( -10.940 0.000 0.000) 10.940 1.944 ( 3.940 0.000 0.000) 3.940 1.972 ( 3.150 0.000 0.000) 3.150 2.017 ( 2.480 0.000 0.000) 2.480 2.055 ( 2.164 0.000 0.000) 2.164 2.247 ( 5.710 0.000 0.000) 5.710 2.270 ( 0.457 0.000 0.000) 0.457 2.283 ( 0.585 0.000 0.000) 0.585 2.327 ( -0.708 0.000 0.000) 0.708 2.339 ( -0.576 0.000 0.000) 0.576 2.391 ( -3.318 0.000 0.000) 3.318 2.603 ( 0.400 0.000 0.000) 0.400 2.629 ( -0.048 0.000 0.000) 0.048 2.662 ( -0.191 0.000 0.000) 0.191 2.884 ( -3.158 0.000 0.000) 3.158 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 9.551 0.000 0.000) 9.551 0.457 ( 9.237 0.000 0.000) 9.237 0.571 ( -4.741 0.000 0.000) 4.741 0.604 ( -2.810 0.000 0.000) 2.810 0.619 ( 0.330 0.000 0.000) 0.330 0.646 ( -3.144 0.000 0.000) 3.144 0.807 ( 0.293 0.000 0.000) 0.293 0.872 ( -4.130 0.000 0.000) 4.130 0.933 ( -0.029 0.000 0.000) 0.029 1.075 ( -10.125 0.000 0.000) 10.125 1.095 ( 3.645 0.000 0.000) 3.645 1.165 ( 0.108 0.000 0.000) 0.108 1.173 ( -0.769 0.000 0.000) 0.769 1.214 ( -5.263 0.000 0.000) 5.263 1.257 ( 2.560 0.000 0.000) 2.560 1.353 ( -5.989 0.000 0.000) 5.989 1.373 ( 2.542 0.000 0.000) 2.542 1.394 ( 1.377 0.000 0.000) 1.377 1.409 ( -0.045 0.000 0.000) 0.045 1.475 ( -7.374 0.000 0.000) 7.374 1.611 ( 2.112 0.000 0.000) 2.112 1.650 ( -1.304 0.000 0.000) 1.304 2.032 ( 1.970 0.000 0.000) 1.970 2.040 ( 3.801 0.000 0.000) 3.801 2.053 ( 0.966 0.000 0.000) 0.966 2.093 ( 0.354 0.000 0.000) 0.354 2.285 ( 0.888 0.000 0.000) 0.888 2.300 ( 0.787 0.000 0.000) 0.787 2.300 ( -0.086 0.000 0.000) 0.086 2.307 ( -0.893 0.000 0.000) 0.893 2.316 ( -2.614 0.000 0.000) 2.614 2.322 ( -0.933 0.000 0.000) 0.933 2.631 ( 0.219 0.000 0.000) 0.219 2.633 ( 0.605 0.000 0.000) 0.605 2.684 ( 3.825 0.000 0.000) 3.825 2.792 ( -5.092 0.000 0.000) 5.092 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.168 ( 0.000 9.034 0.000) 9.034 0.230 ( 0.000 11.759 0.000) 11.759 0.374 ( 0.000 18.397 0.000) 18.397 0.606 ( 0.000 5.796 0.000) 5.796 0.878 ( 0.000 1.786 0.000) 1.786 0.879 ( 0.000 0.326 0.000) 0.326 0.888 ( 0.000 -1.222 0.000) 1.222 0.986 ( 0.000 7.924 0.000) 7.924 1.134 ( 0.000 4.761 0.000) 4.761 1.163 ( 0.000 -0.341 0.000) 0.341 1.186 ( 0.000 7.373 0.000) 7.373 1.187 ( 0.000 -5.336 0.000) 5.336 1.233 ( 0.000 0.491 0.000) 0.491 1.284 ( 0.000 -0.912 0.000) 0.912 1.315 ( 0.000 -0.487 0.000) 0.487 1.407 ( 0.000 -2.598 0.000) 2.598 1.504 ( 0.000 2.647 0.000) 2.647 1.513 ( 0.000 0.132 0.000) 0.132 1.534 ( 0.000 -2.499 0.000) 2.499 1.547 ( 0.000 -1.283 0.000) 1.283 1.547 ( 0.000 -1.755 0.000) 1.755 1.859 ( 0.000 -0.711 0.000) 0.711 1.886 ( 0.000 -0.941 0.000) 0.941 1.894 ( 0.000 -0.403 0.000) 0.403 1.942 ( 0.000 0.916 0.000) 0.916 1.973 ( 0.000 -1.306 0.000) 1.306 2.046 ( 0.000 -0.365 0.000) 0.365 2.106 ( 0.000 -2.291 0.000) 2.291 2.296 ( 0.000 1.604 0.000) 1.604 2.323 ( 0.000 -2.244 0.000) 2.244 2.339 ( 0.000 0.256 0.000) 0.256 2.585 ( 0.000 -2.074 0.000) 2.074 2.621 ( 0.000 -1.937 0.000) 1.937 2.627 ( 0.000 -0.322 0.000) 0.322 2.653 ( 0.000 -1.111 0.000) 1.111 2.912 ( 0.000 -2.121 0.000) 2.121 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.20 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 4.904 4.618 0.000) 6.736 0.237 ( 5.725 6.108 0.000) 8.371 0.554 ( 10.768 13.893 0.000) 17.577 0.633 ( 1.101 4.463 0.000) 4.596 0.772 ( -6.827 0.041 0.000) 6.827 0.789 ( -5.907 1.136 0.000) 6.016 0.931 ( 1.121 -0.528 0.000) 1.239 0.935 ( -4.015 6.578 0.000) 7.706 1.014 ( -8.349 1.140 0.000) 8.426 1.146 ( -0.926 1.158 0.000) 1.483 1.180 ( -0.108 2.358 0.000) 2.361 1.189 ( -3.113 -5.384 0.000) 6.219 1.209 ( -4.427 -1.008 0.000) 4.541 1.269 ( 0.443 6.219 0.000) 6.234 1.295 ( -2.418 -0.192 0.000) 2.425 1.371 ( -4.475 -0.586 0.000) 4.513 1.399 ( 1.357 1.299 0.000) 1.878 1.487 ( -1.059 4.095 0.000) 4.230 1.493 ( -3.915 1.219 0.000) 4.100 1.536 ( 1.723 0.151 0.000) 1.729 1.631 ( 1.647 -1.710 0.000) 2.374 1.705 ( -10.692 -0.119 0.000) 10.692 1.917 ( 3.048 -2.313 0.000) 3.826 1.957 ( 3.141 -1.422 0.000) 3.448 2.011 ( 2.659 -0.565 0.000) 2.718 2.044 ( 2.470 -1.064 0.000) 2.689 2.090 ( 5.160 -6.629 0.000) 8.401 2.204 ( 4.448 -3.578 0.000) 5.708 2.299 ( 0.257 1.269 0.000) 1.295 2.319 ( -0.362 -1.990 0.000) 2.023 2.350 ( 1.033 1.438 0.000) 1.771 2.528 ( -5.684 3.684 0.000) 6.774 2.584 ( 0.544 -1.823 0.000) 1.902 2.626 ( -0.100 -0.349 0.000) 0.363 2.652 ( -0.027 -0.950 0.000) 0.950 2.865 ( -3.423 -1.799 0.000) 3.866 ======================= Grid point 7 (6/45) ======================= q-point: ( 0.40 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 7.684 -3.745 0.000) 8.548 0.383 ( 6.766 1.377 0.000) 6.905 0.557 ( -4.747 -1.318 0.000) 4.927 0.599 ( -8.040 1.311 0.000) 8.147 0.736 ( 3.613 9.757 0.000) 10.404 0.768 ( 0.203 8.681 0.000) 8.684 0.838 ( -2.521 2.413 0.000) 3.489 0.849 ( -3.562 -2.400 0.000) 4.295 0.949 ( 0.608 1.211 0.000) 1.355 1.024 ( -6.915 -3.978 0.000) 7.977 1.134 ( 0.706 3.922 0.000) 3.985 1.176 ( -2.042 0.558 0.000) 2.117 1.208 ( 2.896 3.511 0.000) 4.551 1.245 ( -1.659 2.340 0.000) 2.869 1.255 ( 1.018 1.568 0.000) 1.870 1.376 ( 2.575 0.793 0.000) 2.694 1.378 ( -7.097 3.085 0.000) 7.739 1.431 ( -0.286 2.328 0.000) 2.345 1.477 ( -0.388 4.812 0.000) 4.828 1.492 ( -5.113 1.952 0.000) 5.473 1.586 ( 1.854 -2.002 0.000) 2.729 1.626 ( -1.457 -2.093 0.000) 2.550 1.992 ( 3.010 -4.300 0.000) 5.249 2.011 ( 1.279 -2.537 0.000) 2.841 2.050 ( 0.965 -0.271 0.000) 1.002 2.066 ( -0.173 -2.147 0.000) 2.154 2.181 ( 3.357 -4.342 0.000) 5.489 2.236 ( -1.126 -3.345 0.000) 3.529 2.304 ( 0.187 0.025 0.000) 0.188 2.310 ( -0.359 -1.240 0.000) 1.291 2.374 ( 1.330 3.320 0.000) 3.577 2.425 ( -3.606 4.778 0.000) 5.986 2.617 ( 1.178 -1.477 0.000) 1.889 2.624 ( -0.026 -0.641 0.000) 0.641 2.675 ( 3.315 -0.906 0.000) 3.436 2.775 ( -4.851 -1.670 0.000) 5.130 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 0.000 9.595 0.000) 9.595 0.452 ( 0.000 10.968 0.000) 10.968 0.683 ( 0.000 12.094 0.000) 12.094 0.735 ( 0.000 6.862 0.000) 6.862 0.891 ( 0.000 1.237 0.000) 1.237 0.893 ( 0.000 1.131 0.000) 1.131 0.951 ( 0.000 6.222 0.000) 6.222 1.078 ( 0.000 -5.670 0.000) 5.670 1.144 ( 0.000 -0.117 0.000) 0.117 1.161 ( 0.000 8.435 0.000) 8.435 1.161 ( 0.000 0.752 0.000) 0.752 1.241 ( 0.000 -0.053 0.000) 0.053 1.255 ( 0.000 -2.070 0.000) 2.070 1.280 ( 0.000 -3.021 0.000) 3.021 1.354 ( 0.000 -1.908 0.000) 1.908 1.378 ( 0.000 5.236 0.000) 5.236 1.476 ( 0.000 -3.295 0.000) 3.295 1.504 ( 0.000 -2.170 0.000) 2.170 1.514 ( 0.000 -2.051 0.000) 2.051 1.540 ( 0.000 0.481 0.000) 0.481 1.550 ( 0.000 5.771 0.000) 5.771 1.841 ( 0.000 -0.866 0.000) 0.866 1.878 ( 0.000 -1.411 0.000) 1.411 1.882 ( 0.000 1.011 0.000) 1.011 1.951 ( 0.000 -0.729 0.000) 0.729 1.960 ( 0.000 0.756 0.000) 0.756 2.035 ( 0.000 -0.891 0.000) 0.891 2.052 ( 0.000 -2.955 0.000) 2.955 2.269 ( 0.000 -2.569 0.000) 2.569 2.316 ( 0.000 -0.226 0.000) 0.226 2.335 ( 0.000 -0.913 0.000) 0.913 2.541 ( 0.000 -1.916 0.000) 1.916 2.581 ( 0.000 -1.828 0.000) 1.828 2.618 ( 0.000 -0.607 0.000) 0.607 2.626 ( 0.000 -1.614 0.000) 1.614 2.850 ( 0.000 -4.262 0.000) 4.262 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.20 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -4.015 9.079 0.000) 9.928 0.384 ( 2.692 8.425 0.000) 8.845 0.705 ( -6.016 2.667 0.000) 6.580 0.785 ( 0.168 6.736 0.000) 6.738 0.812 ( 0.057 4.722 0.000) 4.723 0.843 ( 0.385 4.121 0.000) 4.139 0.944 ( -4.331 1.946 0.000) 4.748 1.021 ( -5.588 1.405 0.000) 5.762 1.037 ( -2.882 -2.956 0.000) 4.128 1.093 ( -8.729 1.955 0.000) 8.945 1.178 ( 2.396 3.488 0.000) 4.232 1.222 ( -0.479 1.521 0.000) 1.595 1.238 ( -0.380 2.272 0.000) 2.304 1.288 ( -0.119 -0.630 0.000) 0.641 1.348 ( -1.854 -0.909 0.000) 2.065 1.384 ( 2.967 -1.391 0.000) 3.277 1.411 ( -2.922 3.063 0.000) 4.233 1.515 ( -0.405 0.162 0.000) 0.436 1.544 ( 2.606 4.170 0.000) 4.917 1.544 ( 0.667 0.183 0.000) 0.692 1.615 ( 1.522 0.938 0.000) 1.788 1.714 ( -9.001 1.370 0.000) 9.104 1.879 ( 0.594 -0.820 0.000) 1.013 1.926 ( 3.035 -1.812 0.000) 3.535 2.000 ( 2.912 -0.418 0.000) 2.942 2.016 ( 4.504 -1.549 0.000) 4.763 2.019 ( -0.914 -2.179 0.000) 2.363 2.127 ( 3.967 -4.019 0.000) 5.647 2.269 ( 0.025 -2.493 0.000) 2.493 2.310 ( -0.679 -0.833 0.000) 1.075 2.365 ( 2.582 0.009 0.000) 2.582 2.545 ( 0.764 -1.718 0.000) 1.880 2.549 ( -2.578 -0.248 0.000) 2.590 2.616 ( -0.207 -0.646 0.000) 0.679 2.628 ( 0.318 -1.401 0.000) 1.437 2.814 ( -3.077 -3.651 0.000) 4.775 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.40 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 1.767 0.678 0.000) 1.892 0.405 ( -2.586 0.630 0.000) 2.662 0.592 ( 0.215 5.230 0.000) 5.235 0.650 ( -4.604 3.371 0.000) 5.706 0.787 ( -5.049 -1.844 0.000) 5.376 0.837 ( -7.801 -3.453 0.000) 8.531 0.923 ( 2.938 6.523 0.000) 7.154 0.925 ( 1.247 5.087 0.000) 5.238 0.982 ( -0.264 3.426 0.000) 3.437 0.996 ( -1.683 3.555 0.000) 3.933 1.200 ( -0.982 1.728 0.000) 1.987 1.212 ( -1.766 3.305 0.000) 3.748 1.287 ( 0.187 1.643 0.000) 1.654 1.294 ( 7.149 6.138 0.000) 9.423 1.299 ( -0.669 1.056 0.000) 1.250 1.408 ( 1.385 1.642 0.000) 2.148 1.426 ( -0.558 0.270 0.000) 0.620 1.494 ( -7.103 5.653 0.000) 9.078 1.532 ( -0.430 1.017 0.000) 1.104 1.566 ( -0.640 4.173 0.000) 4.222 1.569 ( 1.310 0.954 0.000) 1.621 1.603 ( -1.758 0.994 0.000) 2.020 1.908 ( 1.815 -3.277 0.000) 3.746 1.947 ( -1.395 -3.015 0.000) 3.322 2.028 ( 1.663 -2.067 0.000) 2.653 2.041 ( 0.680 -0.703 0.000) 0.978 2.115 ( 3.931 -3.086 0.000) 4.997 2.168 ( -0.468 -3.649 0.000) 3.679 2.272 ( 0.350 -2.291 0.000) 2.318 2.288 ( -1.113 -1.890 0.000) 2.194 2.426 ( 2.761 1.880 0.000) 3.340 2.487 ( -2.930 1.843 0.000) 3.461 2.582 ( 2.028 -1.964 0.000) 2.823 2.608 ( -0.604 -1.016 0.000) 1.182 2.651 ( 2.378 -1.485 0.000) 2.804 2.731 ( -4.264 -2.845 0.000) 5.126 ======================= Grid point 15 (10/45) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.000 9.402 0.000) 9.402 0.648 ( 0.000 8.988 0.000) 8.988 0.827 ( 0.000 3.784 0.000) 3.784 0.853 ( 0.000 4.954 0.000) 4.954 0.922 ( 0.000 1.666 0.000) 1.666 0.930 ( 0.000 2.874 0.000) 2.874 0.970 ( 0.000 -5.386 0.000) 5.386 1.058 ( 0.000 2.525 0.000) 2.525 1.147 ( 0.000 0.364 0.000) 0.364 1.190 ( 0.000 -2.928 0.000) 2.928 1.207 ( 0.000 -1.931 0.000) 1.931 1.208 ( 0.000 -4.008 0.000) 4.008 1.258 ( 0.000 0.636 0.000) 0.636 1.274 ( 0.000 10.037 0.000) 10.037 1.381 ( 0.000 -2.344 0.000) 2.344 1.388 ( 0.000 4.615 0.000) 4.615 1.407 ( 0.000 -3.445 0.000) 3.445 1.455 ( 0.000 -4.113 0.000) 4.113 1.490 ( 0.000 1.151 0.000) 1.151 1.524 ( 0.000 -1.757 0.000) 1.757 1.669 ( 0.000 2.814 0.000) 2.814 1.829 ( 0.000 -3.951 0.000) 3.951 1.846 ( 0.000 1.992 0.000) 1.992 1.931 ( 0.000 3.743 0.000) 3.743 1.948 ( 0.000 0.388 0.000) 0.388 1.969 ( 0.000 0.206 0.000) 0.206 2.002 ( 0.000 -2.055 0.000) 2.055 2.009 ( 0.000 -1.749 0.000) 1.749 2.272 ( 0.000 -4.045 0.000) 4.045 2.273 ( 0.000 4.179 0.000) 4.179 2.298 ( 0.000 -2.901 0.000) 2.901 2.527 ( 0.000 0.441 0.000) 0.441 2.559 ( 0.000 -0.362 0.000) 0.362 2.595 ( 0.000 -1.484 0.000) 1.484 2.603 ( 0.000 -0.946 0.000) 0.946 2.746 ( 0.000 -6.451 0.000) 6.451 ======================= Grid point 16 (11/45) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -7.535 7.590 0.000) 10.695 0.546 ( -0.815 7.785 0.000) 7.828 0.762 ( -6.610 3.877 0.000) 7.663 0.819 ( -7.653 -1.713 0.000) 7.842 0.908 ( -4.086 -2.040 0.000) 4.567 0.911 ( 0.971 5.394 0.000) 5.481 0.926 ( 0.067 -1.698 0.000) 1.699 0.976 ( -5.254 1.180 0.000) 5.385 1.085 ( 0.264 3.608 0.000) 3.618 1.152 ( -2.889 1.912 0.000) 3.464 1.223 ( -0.369 -2.558 0.000) 2.584 1.256 ( -0.348 0.123 0.000) 0.370 1.272 ( 2.201 0.289 0.000) 2.219 1.319 ( 3.674 7.371 0.000) 8.236 1.342 ( -0.318 2.724 0.000) 2.742 1.389 ( -0.566 -2.451 0.000) 2.515 1.405 ( 2.167 2.911 0.000) 3.629 1.478 ( 1.343 -3.663 0.000) 3.901 1.531 ( 0.712 -1.563 0.000) 1.717 1.575 ( 3.654 -0.110 0.000) 3.656 1.692 ( 0.790 2.554 0.000) 2.674 1.769 ( -5.697 4.546 0.000) 7.288 1.874 ( 3.726 -3.873 0.000) 5.374 1.904 ( -0.732 3.067 0.000) 3.153 1.980 ( -2.207 -1.574 0.000) 2.710 1.992 ( 2.258 -0.990 0.000) 2.466 1.998 ( 2.265 0.144 0.000) 2.269 2.056 ( 3.302 -3.155 0.000) 4.567 2.262 ( -0.854 -3.597 0.000) 3.697 2.266 ( -0.540 3.405 0.000) 3.448 2.341 ( 3.703 -2.671 0.000) 4.566 2.532 ( 0.501 0.369 0.000) 0.622 2.545 ( -1.219 0.026 0.000) 1.219 2.600 ( -0.322 -1.003 0.000) 1.054 2.600 ( 0.511 -1.415 0.000) 1.504 2.721 ( -2.213 -5.865 0.000) 6.269 ======================= Grid point 17 (12/45) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -3.751 3.672 0.000) 5.249 0.429 ( -6.720 2.346 0.000) 7.118 0.649 ( -3.368 -3.251 0.000) 4.681 0.714 ( -4.861 0.055 0.000) 4.861 0.756 ( -0.140 2.369 0.000) 2.374 0.836 ( -4.599 5.957 0.000) 7.526 0.981 ( 1.821 1.891 0.000) 2.625 0.985 ( 1.228 1.950 0.000) 2.304 1.091 ( 0.302 5.914 0.000) 5.922 1.103 ( -1.216 5.180 0.000) 5.320 1.218 ( 0.387 -0.491 0.000) 0.626 1.245 ( -1.141 -0.012 0.000) 1.141 1.292 ( -0.802 -0.546 0.000) 0.970 1.300 ( -0.127 0.430 0.000) 0.448 1.410 ( 1.556 -0.885 0.000) 1.790 1.432 ( -0.172 0.409 0.000) 0.444 1.462 ( 6.986 9.827 0.000) 12.057 1.530 ( 2.775 -1.189 0.000) 3.019 1.569 ( 2.980 -1.839 0.000) 3.502 1.593 ( -1.468 0.013 0.000) 1.468 1.632 ( -6.098 8.272 0.000) 10.277 1.665 ( -3.368 1.550 0.000) 3.708 1.903 ( 0.591 2.777 0.000) 2.839 1.928 ( -1.479 1.398 0.000) 2.035 1.971 ( 3.681 -4.161 0.000) 5.555 2.020 ( -0.476 -1.606 0.000) 1.675 2.054 ( 2.831 -3.021 0.000) 4.140 2.094 ( -0.316 -4.036 0.000) 4.048 2.247 ( -0.198 -1.377 0.000) 1.391 2.253 ( -0.593 1.402 0.000) 1.522 2.435 ( 4.348 -1.472 0.000) 4.590 2.507 ( -2.337 0.257 0.000) 2.351 2.552 ( 1.458 -0.659 0.000) 1.600 2.585 ( -1.184 -1.312 0.000) 1.767 2.618 ( 1.266 -1.795 0.000) 2.196 2.662 ( -2.776 -4.077 0.000) 4.932 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 8.244 0.000) 8.244 0.790 ( 0.000 5.331 0.000) 5.331 0.851 ( 0.000 -6.185 0.000) 6.185 0.852 ( 0.000 -1.068 0.000) 1.068 0.932 ( 0.000 2.037 0.000) 2.037 0.946 ( 0.000 0.534 0.000) 0.534 1.005 ( 0.000 4.674 0.000) 4.674 1.080 ( 0.000 -0.981 0.000) 0.981 1.143 ( 0.000 -1.496 0.000) 1.496 1.145 ( 0.000 -1.918 0.000) 1.918 1.147 ( 0.000 -1.998 0.000) 1.998 1.151 ( 0.000 -0.329 0.000) 0.329 1.283 ( 0.000 2.711 0.000) 2.711 1.335 ( 0.000 -1.620 0.000) 1.620 1.340 ( 0.000 -1.995 0.000) 1.995 1.362 ( 0.000 -4.978 0.000) 4.978 1.454 ( 0.000 2.058 0.000) 2.058 1.487 ( 0.000 -1.763 0.000) 1.763 1.518 ( 0.000 11.847 0.000) 11.847 1.546 ( 0.000 4.340 0.000) 4.340 1.639 ( 0.000 -4.520 0.000) 4.520 1.716 ( 0.000 -7.985 0.000) 7.985 1.916 ( 0.000 4.104 0.000) 4.104 1.965 ( 0.000 -1.458 0.000) 1.458 1.967 ( 0.000 1.852 0.000) 1.852 1.971 ( 0.000 0.093 0.000) 0.093 1.979 ( 0.000 -0.974 0.000) 0.974 1.997 ( 0.000 0.978 0.000) 0.978 2.197 ( 0.000 -1.923 0.000) 1.923 2.229 ( 0.000 -3.737 0.000) 3.737 2.417 ( 0.000 9.261 0.000) 9.261 2.545 ( 0.000 1.174 0.000) 1.174 2.565 ( 0.000 0.903 0.000) 0.903 2.569 ( 0.000 -1.253 0.000) 1.253 2.576 ( 0.000 -3.209 0.000) 3.209 2.606 ( 0.000 -6.552 0.000) 6.552 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.20 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -9.216 5.832 0.000) 10.906 0.678 ( -5.858 5.998 0.000) 8.384 0.758 ( -9.489 -4.224 0.000) 10.387 0.792 ( -7.191 -5.893 0.000) 9.297 0.861 ( -1.605 5.354 0.000) 5.589 0.937 ( 1.872 -1.510 0.000) 2.405 0.985 ( -1.636 1.713 0.000) 2.369 0.995 ( -1.501 0.522 0.000) 1.590 1.161 ( 0.907 -0.503 0.000) 1.037 1.171 ( 1.580 -1.585 0.000) 2.238 1.175 ( 3.304 6.029 0.000) 6.876 1.268 ( 0.722 0.825 0.000) 1.096 1.293 ( 1.132 -3.791 0.000) 3.956 1.310 ( 1.938 3.355 0.000) 3.874 1.320 ( -1.917 -2.851 0.000) 3.436 1.390 ( 1.598 -4.531 0.000) 4.804 1.455 ( 0.350 1.775 0.000) 1.809 1.492 ( 0.791 -2.133 0.000) 2.275 1.562 ( 3.475 10.925 0.000) 11.464 1.594 ( 2.464 2.822 0.000) 3.746 1.662 ( 1.224 -3.819 0.000) 4.011 1.761 ( 3.729 -8.033 0.000) 8.856 1.885 ( -2.792 6.745 0.000) 7.300 1.963 ( 0.178 2.312 0.000) 2.319 1.968 ( -0.581 0.112 0.000) 0.592 1.976 ( 0.761 -0.648 0.000) 0.999 1.995 ( 0.849 -0.973 0.000) 1.292 1.996 ( 0.311 -3.854 0.000) 3.866 2.215 ( 1.713 0.237 0.000) 1.729 2.270 ( 3.557 -4.149 0.000) 5.465 2.395 ( -1.926 8.581 0.000) 8.794 2.538 ( -2.310 -3.045 0.000) 3.822 2.549 ( 0.362 1.205 0.000) 1.258 2.574 ( 0.447 -1.320 0.000) 1.394 2.576 ( -0.129 -0.938 0.000) 0.947 2.603 ( -0.254 -4.328 0.000) 4.336 ======================= Grid point 22 (15/45) ======================= q-point: ( 0.40 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -5.377 4.606 0.000) 7.080 0.501 ( -6.947 4.902 0.000) 8.502 0.571 ( -4.671 -4.477 0.000) 6.470 0.609 ( -7.174 -6.050 0.000) 9.385 0.895 ( 2.569 6.720 0.000) 7.194 0.942 ( -1.847 4.338 0.000) 4.715 0.986 ( 1.652 -2.168 0.000) 2.725 0.999 ( 0.221 -1.173 0.000) 1.194 1.181 ( 0.986 2.797 0.000) 2.965 1.202 ( -0.845 4.908 0.000) 4.980 1.205 ( 1.809 -0.173 0.000) 1.817 1.255 ( -2.184 0.638 0.000) 2.275 1.278 ( 1.779 0.859 0.000) 1.976 1.324 ( -1.239 2.219 0.000) 2.542 1.365 ( 2.466 -4.204 0.000) 4.874 1.397 ( -0.608 -4.342 0.000) 4.384 1.508 ( 4.263 0.219 0.000) 4.268 1.530 ( 2.915 -1.683 0.000) 3.366 1.589 ( -2.537 0.514 0.000) 2.589 1.604 ( -2.098 0.416 0.000) 2.138 1.700 ( 3.944 7.010 0.000) 8.043 1.802 ( -4.663 8.717 0.000) 9.886 1.857 ( 4.755 -7.377 0.000) 8.777 1.944 ( -2.887 -3.795 0.000) 4.768 1.970 ( 0.616 1.944 0.000) 2.039 1.979 ( -0.218 0.758 0.000) 0.788 2.005 ( 1.482 -1.989 0.000) 2.480 2.020 ( 0.283 -2.764 0.000) 2.778 2.270 ( 3.159 3.872 0.000) 4.997 2.339 ( -3.086 6.721 0.000) 7.395 2.366 ( 4.963 -5.054 0.000) 7.084 2.468 ( -4.136 -5.153 0.000) 6.607 2.559 ( 0.526 1.052 0.000) 1.176 2.570 ( -0.435 0.351 0.000) 0.559 2.585 ( 0.545 -1.562 0.000) 1.654 2.596 ( -0.400 -2.279 0.000) 2.314 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.177 ( 0.000 0.000 8.073) 8.073 0.225 ( 0.000 0.000 10.946) 10.946 0.444 ( 0.000 0.000 20.109) 20.109 0.488 ( 0.000 0.000 -4.752) 4.752 0.739 ( 0.000 0.000 -9.538) 9.538 0.913 ( 0.000 0.000 1.067) 1.067 0.941 ( 0.000 0.000 -0.326) 0.326 0.972 ( 0.000 0.000 -0.961) 0.961 1.040 ( 0.000 0.000 9.516) 9.516 1.155 ( 0.000 0.000 0.056) 0.056 1.173 ( 0.000 0.000 1.268) 1.268 1.254 ( 0.000 0.000 2.086) 2.086 1.272 ( 0.000 0.000 -1.807) 1.807 1.293 ( 0.000 0.000 2.591) 2.591 1.303 ( 0.000 0.000 -0.772) 0.772 1.369 ( 0.000 0.000 -9.911) 9.911 1.384 ( 0.000 0.000 -1.101) 1.101 1.498 ( 0.000 0.000 -1.202) 1.202 1.502 ( 0.000 0.000 -1.598) 1.598 1.548 ( 0.000 0.000 -1.810) 1.810 1.612 ( 0.000 0.000 2.123) 2.123 1.738 ( 0.000 0.000 -7.385) 7.385 1.862 ( 0.000 0.000 -1.278) 1.278 1.884 ( 0.000 0.000 -2.193) 2.193 1.943 ( 0.000 0.000 1.038) 1.038 2.033 ( 0.000 0.000 -4.802) 4.802 2.042 ( 0.000 0.000 -1.474) 1.474 2.118 ( 0.000 0.000 -1.621) 1.621 2.264 ( 0.000 0.000 -0.013) 0.013 2.273 ( 0.000 0.000 -0.295) 0.295 2.336 ( 0.000 0.000 0.112) 0.112 2.343 ( 0.000 0.000 -0.163) 0.163 2.482 ( 0.000 0.000 -0.999) 0.999 2.603 ( 0.000 0.000 -2.394) 2.394 2.839 ( 0.000 0.000 9.020) 9.020 3.162 ( 0.000 0.000 -4.977) 4.977 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 6.912 0.000 7.430) 10.148 0.292 ( 8.366 0.000 4.509) 9.504 0.531 ( 3.479 0.000 -4.188) 5.444 0.599 ( 9.587 0.000 16.988) 19.506 0.664 ( -5.333 0.000 -8.345) 9.904 0.871 ( -3.723 0.000 0.798) 3.808 0.886 ( -4.705 0.000 3.400) 5.805 0.934 ( -3.330 0.000 -1.414) 3.618 1.040 ( -0.459 0.000 8.946) 8.958 1.136 ( -0.676 0.000 -1.035) 1.237 1.174 ( 0.133 0.000 1.272) 1.279 1.180 ( -6.442 0.000 1.458) 6.605 1.224 ( -1.981 0.000 0.716) 2.107 1.275 ( -3.625 0.000 -1.032) 3.769 1.347 ( 2.553 0.000 0.147) 2.558 1.364 ( -6.060 0.000 -0.870) 6.122 1.389 ( 0.837 0.000 -0.984) 1.292 1.392 ( 0.567 0.000 -0.943) 1.101 1.483 ( -1.443 0.000 -1.250) 1.909 1.515 ( 0.269 0.000 -0.289) 0.395 1.624 ( 0.120 0.000 -2.247) 2.250 1.700 ( -9.314 0.000 -0.974) 9.364 1.748 ( -0.020 0.000 -7.390) 7.390 1.949 ( 1.081 0.000 -7.606) 7.682 2.018 ( 1.831 0.000 -1.510) 2.373 2.035 ( 3.571 0.000 -1.922) 4.056 2.202 ( 7.899 0.000 -1.225) 7.994 2.236 ( 7.549 0.000 -4.155) 8.617 2.270 ( 0.550 0.000 0.071) 0.555 2.280 ( 0.626 0.000 -0.260) 0.678 2.328 ( -0.675 0.000 0.152) 0.692 2.337 ( -0.526 0.000 -0.126) 0.541 2.529 ( 3.688 0.000 -0.004) 3.688 2.633 ( 2.744 0.000 -0.759) 2.847 2.807 ( -2.525 0.000 9.380) 9.714 3.035 ( -7.726 0.000 2.108) 8.009 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 9.130 0.000 3.946) 9.946 0.479 ( 8.143 0.000 1.922) 8.366 0.576 ( -2.275 0.000 -1.915) 2.974 0.589 ( -0.273 0.000 -1.527) 1.551 0.746 ( 1.385 0.000 10.632) 10.721 0.764 ( -4.573 0.000 7.691) 8.948 0.791 ( -1.494 0.000 -0.784) 1.687 0.844 ( -4.501 0.000 -2.198) 5.009 0.997 ( -1.421 0.000 6.302) 6.461 1.063 ( -5.239 0.000 0.690) 5.284 1.139 ( 2.550 0.000 3.727) 4.516 1.180 ( 0.450 0.000 1.304) 1.380 1.192 ( -1.661 0.000 -0.318) 1.691 1.194 ( -0.938 0.000 1.214) 1.534 1.298 ( 0.080 0.000 1.442) 1.444 1.383 ( -4.672 0.000 2.333) 5.222 1.388 ( 1.220 0.000 -0.401) 1.284 1.400 ( 0.053 0.000 -0.691) 0.693 1.443 ( 0.733 0.000 5.293) 5.343 1.509 ( -5.611 0.000 2.627) 6.196 1.568 ( 2.767 0.000 -4.121) 4.963 1.613 ( -1.310 0.000 -3.126) 3.390 1.803 ( 4.124 0.000 -12.364) 13.033 1.900 ( -4.217 0.000 -13.571) 14.211 2.071 ( 1.993 0.000 2.190) 2.961 2.085 ( 0.813 0.000 1.872) 2.041 2.287 ( 0.917 0.000 0.185) 0.935 2.298 ( 0.786 0.000 -0.212) 0.814 2.310 ( -0.789 0.000 0.267) 0.833 2.320 ( 3.319 0.000 -0.441) 3.348 2.321 ( -0.929 0.000 -0.088) 0.933 2.342 ( 1.670 0.000 -3.113) 3.532 2.617 ( 4.121 0.000 3.653) 5.507 2.684 ( -0.609 0.000 4.167) 4.212 2.779 ( 2.357 0.000 5.999) 6.446 2.887 ( -6.135 0.000 3.780) 7.206 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 6.521 7.481) 9.924 0.317 ( 0.000 8.102 7.274) 10.888 0.556 ( 0.000 6.221 -4.184) 7.498 0.556 ( 0.000 11.079 13.795) 17.693 0.739 ( 0.000 0.804 -8.599) 8.636 0.901 ( 0.000 -0.595 1.068) 1.222 0.960 ( 0.000 1.395 1.860) 2.325 1.072 ( 0.000 5.342 8.416) 9.968 1.091 ( 0.000 3.493 -5.124) 6.201 1.155 ( 0.000 0.888 1.442) 1.693 1.156 ( 0.000 0.626 -0.256) 0.676 1.233 ( 0.000 -1.349 0.126) 1.355 1.239 ( 0.000 -1.423 1.143) 1.825 1.294 ( 0.000 1.065 -0.022) 1.066 1.319 ( 0.000 0.933 -0.402) 1.016 1.366 ( 0.000 -1.508 -0.599) 1.622 1.434 ( 0.000 4.475 -6.342) 7.762 1.489 ( 0.000 -1.492 -1.769) 2.314 1.493 ( 0.000 -1.219 -2.040) 2.377 1.546 ( 0.000 0.363 -1.330) 1.379 1.588 ( 0.000 -2.268 2.502) 3.376 1.728 ( 0.000 -0.978 -6.724) 6.795 1.855 ( 0.000 -0.645 -1.603) 1.728 1.877 ( 0.000 -0.315 -3.984) 3.997 1.945 ( 0.000 0.231 0.469) 0.523 1.985 ( 0.000 -2.244 0.968) 2.444 2.016 ( 0.000 -1.489 -3.963) 4.234 2.094 ( 0.000 -2.274 -1.919) 2.976 2.302 ( 0.000 1.768 0.950) 2.007 2.321 ( 0.000 -1.493 0.179) 1.504 2.336 ( 0.000 -0.047 -0.214) 0.219 2.419 ( 0.000 8.341 -7.175) 11.002 2.491 ( 0.000 0.897 -0.336) 0.958 2.603 ( 0.000 0.010 -2.216) 2.216 2.806 ( 0.000 -3.323 8.658) 9.274 3.050 ( 0.000 -8.289 0.517) 8.305 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.20 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 2.025 5.365 6.536) 8.695 0.372 ( 7.232 4.755 7.380) 11.374 0.590 ( 1.115 4.199 -3.860) 5.812 0.670 ( -1.354 3.833 -3.345) 5.264 0.693 ( 6.478 7.341 6.895) 11.975 0.843 ( -4.466 -1.724 3.689) 6.044 0.929 ( -2.931 3.367 1.297) 4.649 1.010 ( -6.047 4.661 2.982) 8.197 1.070 ( -3.536 1.941 6.064) 7.283 1.131 ( -0.212 1.143 -3.336) 3.533 1.145 ( -1.036 1.184 0.101) 1.576 1.178 ( -3.672 -4.370 -0.625) 5.742 1.231 ( -0.182 -1.207 2.186) 2.504 1.253 ( -2.669 1.215 -0.697) 3.015 1.328 ( 0.656 1.433 1.199) 1.980 1.383 ( -5.295 0.831 0.369) 5.372 1.408 ( 1.901 2.531 0.238) 3.174 1.461 ( -1.059 1.347 -0.344) 1.747 1.482 ( 2.192 1.135 -4.939) 5.522 1.511 ( -0.836 -0.075 -0.199) 0.863 1.614 ( 0.369 -0.426 -1.507) 1.609 1.703 ( -9.123 0.432 -0.636) 9.155 1.723 ( 0.291 -2.151 -8.251) 8.532 1.923 ( -0.150 -2.193 -8.876) 9.144 2.010 ( 2.959 -0.623 -0.521) 3.068 2.021 ( 3.636 -0.969 0.294) 3.775 2.109 ( 6.321 -4.453 0.410) 7.743 2.176 ( 4.180 -3.668 -1.450) 5.748 2.304 ( 0.245 1.477 0.794) 1.695 2.327 ( 0.328 -0.923 0.511) 1.105 2.353 ( 1.669 1.689 -0.034) 2.375 2.414 ( 0.237 6.557 -4.745) 8.097 2.532 ( 2.991 0.488 -0.523) 3.075 2.626 ( 2.158 -0.620 -0.937) 2.433 2.776 ( -2.343 -3.052 8.778) 9.584 2.973 ( -5.557 -5.409 2.378) 8.111 ======================= Grid point 52 (21/45) ======================= q-point: ( 0.40 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 7.423 -0.751 3.256) 8.140 0.529 ( -2.951 -2.237 0.079) 3.704 0.546 ( 7.888 3.221 6.115) 10.488 0.693 ( -2.834 5.110 2.205) 6.245 0.744 ( -0.933 0.126 3.431) 3.557 0.801 ( -0.283 6.010 5.008) 7.829 0.827 ( -2.973 2.258 -0.212) 3.739 0.882 ( -5.192 2.833 -0.121) 5.916 0.999 ( -1.228 0.125 3.777) 3.974 1.040 ( -4.048 -1.293 1.795) 4.613 1.153 ( 1.907 2.006 2.763) 3.911 1.196 ( -0.668 1.698 0.835) 2.007 1.215 ( 2.083 1.031 1.078) 2.562 1.240 ( 0.577 3.732 2.020) 4.283 1.277 ( -0.752 -0.448 0.541) 1.029 1.365 ( -1.784 2.132 -0.679) 2.862 1.424 ( -0.535 1.516 0.584) 1.711 1.439 ( -3.196 1.331 2.439) 4.235 1.475 ( 0.968 2.534 1.623) 3.161 1.521 ( -3.032 0.284 1.116) 3.244 1.557 ( 1.443 0.404 -2.303) 2.747 1.600 ( -1.529 -0.661 -2.061) 2.650 1.783 ( 4.113 -1.842 -12.259) 13.061 1.873 ( -3.738 -2.380 -12.496) 13.258 2.065 ( 1.651 -0.588 2.068) 2.710 2.073 ( 1.019 -1.114 1.834) 2.375 2.204 ( 2.279 -4.736 -0.314) 5.265 2.222 ( 0.440 -4.603 -0.646) 4.669 2.313 ( 0.559 1.224 0.359) 1.393 2.325 ( -0.457 0.512 0.203) 0.716 2.399 ( 2.147 3.380 0.223) 4.010 2.426 ( -0.019 4.341 -1.974) 4.769 2.604 ( 3.517 -1.110 2.748) 4.599 2.665 ( -0.838 -1.797 3.590) 4.101 2.751 ( 2.284 -2.750 5.191) 6.303 2.851 ( -5.542 -3.478 3.143) 7.259 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 0.000 6.482 6.284) 9.028 0.497 ( 0.000 9.794 4.014) 10.585 0.693 ( 0.000 7.029 -3.518) 7.861 0.772 ( 0.000 4.284 -3.765) 5.703 0.812 ( 0.000 11.420 4.069) 12.123 0.912 ( 0.000 1.372 1.583) 2.095 0.992 ( 0.000 2.849 1.470) 3.206 1.045 ( 0.000 -3.731 -2.966) 4.766 1.121 ( 0.000 -0.318 0.530) 0.617 1.154 ( 0.000 -1.676 0.788) 1.852 1.184 ( 0.000 -1.253 -0.733) 1.452 1.252 ( 0.000 -1.126 -2.072) 2.358 1.264 ( 0.000 5.524 5.149) 7.551 1.297 ( 0.000 -0.522 -0.983) 1.113 1.352 ( 0.000 0.850 1.896) 2.078 1.395 ( 0.000 2.842 0.859) 2.969 1.447 ( 0.000 0.849 -3.899) 3.991 1.466 ( 0.000 -0.906 -0.358) 0.974 1.505 ( 0.000 1.272 -3.432) 3.660 1.526 ( 0.000 -3.892 2.285) 4.514 1.574 ( 0.000 2.729 -1.554) 3.140 1.707 ( 0.000 -0.800 -6.958) 7.004 1.845 ( 0.000 -0.052 -0.793) 0.794 1.884 ( 0.000 1.297 -5.742) 5.887 1.951 ( 0.000 0.408 0.245) 0.476 1.964 ( 0.000 -0.213 0.826) 0.853 1.985 ( 0.000 -1.776 -1.559) 2.364 2.044 ( 0.000 -2.125 -1.627) 2.676 2.262 ( 0.000 -2.691 1.389) 3.029 2.325 ( 0.000 -1.299 -0.829) 1.541 2.355 ( 0.000 1.992 2.239) 2.997 2.515 ( 0.000 1.473 0.837) 1.694 2.520 ( 0.000 2.652 -5.859) 6.431 2.603 ( 0.000 -0.013 -1.568) 1.568 2.718 ( 0.000 -5.339 7.508) 9.213 2.898 ( 0.000 -7.398 1.055) 7.472 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.20 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -1.898 7.195 5.342) 9.160 0.466 ( 3.471 5.830 6.401) 9.328 0.650 ( -6.576 3.014 -4.446) 8.491 0.766 ( 2.376 4.978 -4.269) 6.975 0.839 ( -4.490 2.044 2.641) 5.596 0.875 ( 3.612 7.098 4.071) 8.944 0.989 ( -1.844 3.045 2.969) 4.635 1.019 ( -5.332 -0.971 0.349) 5.431 1.061 ( -5.173 -5.697 1.724) 7.886 1.115 ( -2.244 2.750 1.966) 4.057 1.167 ( -0.915 0.521 -1.633) 1.944 1.218 ( -0.344 1.837 -1.950) 2.701 1.254 ( -0.034 4.361 -0.249) 4.368 1.274 ( -1.779 1.954 3.371) 4.283 1.354 ( 3.043 -0.804 -0.031) 3.148 1.379 ( -1.811 -1.008 1.743) 2.708 1.451 ( -1.610 -0.545 -0.436) 1.755 1.464 ( -0.062 2.389 -1.065) 2.616 1.518 ( 1.827 2.134 -2.398) 3.694 1.530 ( 1.000 1.579 -1.355) 2.309 1.615 ( 0.800 0.189 -0.829) 1.167 1.699 ( 0.320 0.875 -8.703) 8.753 1.726 ( -6.936 2.174 -0.442) 7.282 1.892 ( -1.418 -0.324 -7.789) 7.924 1.992 ( 2.224 -1.865 1.237) 3.155 2.004 ( 3.341 -0.522 0.492) 3.417 2.045 ( 4.772 -2.088 0.447) 5.228 2.105 ( 3.095 -3.220 -1.233) 4.633 2.279 ( 1.445 -2.567 2.071) 3.601 2.340 ( 0.453 0.666 0.251) 0.843 2.371 ( 2.289 0.016 1.113) 2.546 2.493 ( -0.702 2.196 -2.279) 3.242 2.551 ( 1.527 1.171 -1.622) 2.517 2.613 ( 0.930 -0.674 -0.940) 1.485 2.697 ( -1.722 -4.773 7.076) 8.707 2.855 ( -3.523 -6.406 1.233) 7.415 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.40 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 2.256 1.489 4.346) 5.118 0.488 ( -3.177 -1.655 3.542) 5.037 0.611 ( 5.094 3.822 4.138) 7.594 0.712 ( -4.716 0.430 4.689) 6.664 0.789 ( -3.673 0.810 1.004) 3.893 0.844 ( -7.183 -1.279 1.295) 7.410 0.913 ( 1.159 2.994 -2.195) 3.889 0.948 ( -0.144 3.646 0.647) 3.706 1.008 ( 0.678 2.868 2.199) 3.677 1.050 ( -2.985 2.260 2.506) 4.506 1.210 ( -0.214 3.008 -0.449) 3.049 1.220 ( -0.464 0.598 2.369) 2.487 1.248 ( 2.792 2.610 -1.777) 4.215 1.300 ( -1.339 1.907 0.650) 2.419 1.324 ( 4.324 4.470 2.936) 6.877 1.431 ( 1.085 2.154 0.977) 2.602 1.443 ( -1.107 1.610 -1.787) 2.648 1.470 ( 3.141 -1.115 -0.409) 3.358 1.477 ( -5.498 2.790 -0.634) 6.198 1.541 ( -2.564 1.584 -0.690) 3.092 1.596 ( -0.499 2.587 0.851) 2.769 1.613 ( -1.006 1.594 -0.183) 1.894 1.759 ( 3.484 0.554 -10.393) 10.975 1.836 ( -3.389 -0.426 -9.455) 10.053 2.040 ( 1.828 -1.895 1.903) 3.249 2.054 ( 0.847 -0.904 1.538) 1.975 2.125 ( 2.111 -3.298 -0.430) 3.940 2.141 ( 0.460 -3.692 -0.836) 3.813 2.313 ( 1.435 -1.485 2.542) 3.275 2.336 ( -0.663 0.195 1.753) 1.884 2.437 ( 2.947 0.330 0.080) 2.967 2.480 ( -0.966 1.354 -1.443) 2.202 2.586 ( 1.789 -0.574 0.887) 2.078 2.624 ( -1.159 -2.120 2.339) 3.363 2.684 ( 2.155 -3.727 2.906) 5.194 2.765 ( -4.437 -5.012 1.454) 6.850 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 7.302 2.792) 7.818 0.685 ( 0.000 9.284 2.974) 9.749 0.803 ( 0.000 3.409 -3.966) 5.230 0.856 ( 0.000 4.703 -2.718) 5.431 0.930 ( 0.000 -0.056 0.887) 0.889 0.970 ( 0.000 3.990 5.556) 6.840 1.005 ( 0.000 0.778 1.173) 1.408 1.057 ( 0.000 1.381 -0.314) 1.416 1.122 ( 0.000 -1.681 -1.310) 2.131 1.129 ( 0.000 0.442 -3.209) 3.239 1.146 ( 0.000 -0.757 -0.995) 1.250 1.211 ( 0.000 -2.222 0.139) 2.226 1.279 ( 0.000 -0.070 -0.766) 0.769 1.341 ( 0.000 -4.198 -1.639) 4.506 1.351 ( 0.000 2.697 4.163) 4.961 1.376 ( 0.000 1.702 0.727) 1.851 1.437 ( 0.000 -2.185 2.324) 3.190 1.481 ( 0.000 -2.421 -0.212) 2.430 1.509 ( 0.000 0.296 -2.376) 2.394 1.509 ( 0.000 2.824 2.035) 3.480 1.604 ( 0.000 -0.769 -4.549) 4.614 1.713 ( 0.000 1.217 -7.607) 7.703 1.866 ( 0.000 2.068 0.469) 2.121 1.912 ( 0.000 -1.474 -4.267) 4.515 1.957 ( 0.000 1.658 0.740) 1.816 1.963 ( 0.000 0.733 1.385) 1.567 1.975 ( 0.000 1.831 0.933) 2.055 2.034 ( 0.000 0.444 1.032) 1.123 2.251 ( 0.000 2.959 -0.336) 2.978 2.283 ( 0.000 -2.937 -1.209) 3.176 2.370 ( 0.000 -0.997 4.894) 4.995 2.541 ( 0.000 0.945 1.341) 1.640 2.547 ( 0.000 0.470 -3.446) 3.478 2.598 ( 0.000 -0.552 -0.581) 0.802 2.618 ( 0.000 -4.049 4.597) 6.126 2.754 ( 0.000 -7.594 -0.164) 7.596 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -1.279 5.581 3.881) 6.917 0.608 ( -4.783 7.460 2.866) 9.313 0.726 ( -7.453 4.625 -2.057) 9.009 0.817 ( -1.522 0.747 -1.769) 2.450 0.894 ( -5.032 -2.623 0.821) 5.733 0.918 ( -1.525 2.673 -0.195) 3.084 0.973 ( -5.711 -0.930 2.081) 6.149 1.004 ( -2.868 1.027 1.555) 3.420 1.065 ( 0.222 1.664 -0.228) 1.694 1.146 ( -1.351 -1.626 -2.473) 3.254 1.199 ( 2.700 0.679 0.115) 2.787 1.237 ( 1.357 1.756 -1.305) 2.575 1.273 ( -1.081 0.152 0.073) 1.094 1.318 ( 2.878 1.436 1.495) 3.546 1.342 ( -2.131 -0.112 -0.632) 2.226 1.404 ( 2.591 1.776 -1.716) 3.579 1.440 ( 0.686 1.002 3.093) 3.323 1.460 ( 1.185 -0.305 0.789) 1.455 1.527 ( -1.332 -1.411 0.122) 1.944 1.569 ( 1.712 1.067 -1.367) 2.437 1.615 ( 1.364 -0.721 -5.198) 5.422 1.753 ( 3.218 3.712 -7.518) 8.981 1.799 ( -4.554 5.258 1.606) 7.139 1.903 ( -0.423 -1.509 -3.556) 3.886 1.959 ( 0.108 0.841 2.810) 2.935 1.998 ( 2.042 -0.028 0.586) 2.124 2.018 ( 3.275 -1.034 0.609) 3.488 2.070 ( 2.147 -0.298 -0.017) 2.168 2.255 ( 0.476 1.482 0.635) 1.681 2.319 ( 3.040 -2.656 -1.559) 4.328 2.356 ( -1.053 -1.921 4.848) 5.320 2.522 ( -1.026 1.000 -1.344) 1.965 2.564 ( 0.694 -0.053 -0.533) 0.877 2.596 ( -0.100 -1.299 0.422) 1.369 2.614 ( -0.279 -2.791 2.983) 4.095 2.726 ( -2.367 -6.859 -0.177) 7.258 ======================= Grid point 62 (27/45) ======================= q-point: ( 0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -2.994 2.479 4.931) 6.279 0.480 ( -4.742 1.204 3.535) 6.036 0.661 ( -1.577 -0.783 0.567) 1.849 0.725 ( -5.620 -1.807 0.434) 5.919 0.770 ( -0.297 1.171 2.307) 2.605 0.844 ( -4.627 3.352 2.276) 6.150 0.954 ( 2.315 1.335 -1.966) 3.318 0.987 ( -0.609 1.156 -0.341) 1.351 1.074 ( 0.872 3.289 -1.332) 3.655 1.107 ( -1.795 2.249 -2.281) 3.672 1.216 ( 0.144 -1.349 -0.395) 1.413 1.237 ( -1.558 -0.425 -1.410) 2.144 1.286 ( 1.846 1.042 1.123) 2.399 1.312 ( -0.477 0.792 1.533) 1.790 1.413 ( 3.187 -0.412 -1.331) 3.478 1.433 ( 1.684 0.937 -0.744) 2.065 1.460 ( -1.312 0.959 -1.496) 2.208 1.494 ( 1.052 1.372 -0.001) 1.729 1.525 ( 2.899 1.812 -1.194) 3.621 1.561 ( -1.540 1.984 -1.509) 2.930 1.628 ( 0.325 0.781 -1.492) 1.715 1.691 ( -4.931 7.191 3.343) 9.338 1.822 ( 2.939 5.106 -6.408) 8.704 1.879 ( -2.098 3.541 -4.244) 5.912 1.999 ( 3.018 -2.150 2.506) 4.474 2.031 ( 0.584 -1.474 1.233) 2.008 2.071 ( 1.305 -2.657 0.518) 3.005 2.089 ( -0.516 -1.366 -0.532) 1.554 2.277 ( 1.554 -1.155 2.629) 3.265 2.316 ( -1.868 -2.129 3.929) 4.843 2.412 ( 4.329 -2.718 -1.854) 5.437 2.488 ( -2.464 -0.602 -2.024) 3.245 2.576 ( 0.631 -0.734 1.058) 1.434 2.592 ( -0.598 -1.014 1.316) 1.766 2.621 ( 1.275 -2.512 0.463) 2.855 2.666 ( -2.750 -4.777 0.040) 5.512 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.00 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 6.891 -0.300) 6.898 0.788 ( 0.000 -4.244 -3.104) 5.258 0.850 ( 0.000 7.393 3.895) 8.356 0.927 ( 0.000 1.271 1.729) 2.146 0.951 ( 0.000 1.800 1.876) 2.600 0.983 ( 0.000 -2.328 5.305) 5.794 1.048 ( 0.000 2.347 1.695) 2.896 1.071 ( 0.000 0.118 -2.810) 2.812 1.094 ( 0.000 -0.419 -2.937) 2.966 1.108 ( 0.000 0.471 1.006) 1.111 1.137 ( 0.000 -1.038 -3.519) 3.668 1.177 ( 0.000 -1.960 0.545) 2.034 1.263 ( 0.000 -2.844 -1.065) 3.037 1.264 ( 0.000 -1.890 0.391) 1.930 1.366 ( 0.000 1.864 -0.770) 2.017 1.421 ( 0.000 -3.300 -0.555) 3.346 1.421 ( 0.000 2.227 -1.012) 2.446 1.476 ( 0.000 -2.897 -1.828) 3.426 1.513 ( 0.000 5.434 -0.059) 5.434 1.566 ( 0.000 -2.262 -3.515) 4.180 1.566 ( 0.000 4.889 2.736) 5.603 1.693 ( 0.000 -4.788 -1.450) 5.003 1.878 ( 0.000 -0.095 -3.867) 3.868 1.888 ( 0.000 -0.172 -2.283) 2.290 1.980 ( 0.000 0.969 2.023) 2.243 1.993 ( 0.000 0.148 1.715) 1.721 2.046 ( 0.000 3.848 3.372) 5.117 2.050 ( 0.000 1.860 0.961) 2.093 2.232 ( 0.000 -0.870 1.105) 1.406 2.295 ( 0.000 -5.280 7.061) 8.817 2.387 ( 0.000 8.739 -2.758) 9.163 2.535 ( 0.000 -3.223 -2.887) 4.327 2.547 ( 0.000 0.279 0.340) 0.440 2.571 ( 0.000 -2.811 -0.414) 2.842 2.590 ( 0.000 0.439 1.777) 1.830 2.619 ( 0.000 -4.071 0.730) 4.136 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.20 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -4.034 5.746 0.904) 7.078 0.730 ( -9.491 4.283 3.458) 10.972 0.761 ( -4.830 -3.089 -1.646) 5.965 0.808 ( -8.466 -1.688 0.411) 8.643 0.863 ( -4.113 2.922 2.492) 5.627 0.924 ( -2.294 -1.645 0.810) 2.937 0.993 ( -2.733 1.376 0.121) 3.062 1.018 ( -1.495 -0.792 1.000) 1.965 1.111 ( 1.091 0.648 -3.270) 3.508 1.115 ( 1.204 0.542 -3.300) 3.555 1.178 ( 1.195 1.156 -3.094) 3.512 1.248 ( 0.551 -1.844 -2.059) 2.818 1.268 ( 0.862 0.136 1.207) 1.489 1.307 ( 2.322 -2.996 0.832) 3.881 1.356 ( 0.085 1.765 -0.465) 1.827 1.391 ( 0.836 -1.129 -2.216) 2.624 1.459 ( 0.699 0.839 1.543) 1.890 1.488 ( -0.436 -1.620 0.662) 1.803 1.549 ( 2.230 2.850 -1.874) 4.076 1.581 ( 1.145 -1.562 -3.754) 4.224 1.610 ( 4.097 6.189 2.118) 7.719 1.756 ( 5.184 -5.727 0.133) 7.726 1.871 ( 0.197 1.596 -4.443) 4.725 1.885 ( -0.597 1.408 -1.432) 2.095 1.995 ( 0.866 0.998 2.165) 2.537 2.003 ( 0.540 -0.002 1.384) 1.485 2.027 ( -1.181 3.138 2.932) 4.454 2.068 ( 0.926 -0.346 1.967) 2.201 2.262 ( 2.703 -2.144 -0.079) 3.451 2.282 ( -0.805 -3.671 5.598) 6.743 2.366 ( -1.781 7.734 -2.543) 8.334 2.508 ( -2.511 -4.513 -2.959) 5.952 2.554 ( 0.515 0.079 0.433) 0.678 2.571 ( 0.335 -1.547 -0.161) 1.591 2.591 ( -0.096 0.117 1.308) 1.317 2.614 ( -0.430 -3.042 0.620) 3.134 ======================= Grid point 67 (30/45) ======================= q-point: ( 0.40 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -4.645 3.633 3.153) 6.687 0.534 ( -6.063 3.609 2.881) 7.621 0.607 ( -5.408 -3.603 2.269) 6.883 0.629 ( -6.610 -5.305 1.329) 8.579 0.869 ( 2.677 5.582 -0.851) 6.249 0.919 ( -0.813 2.871 -0.974) 3.139 0.958 ( 0.160 -0.841 -1.300) 1.557 0.987 ( -1.592 -1.585 -1.108) 2.505 1.133 ( 1.218 1.974 -4.146) 4.751 1.145 ( 0.783 2.741 -4.407) 5.249 1.183 ( 0.198 -1.196 -3.754) 3.945 1.215 ( -2.273 -1.842 -3.225) 4.355 1.299 ( 2.162 1.136 1.354) 2.793 1.341 ( -0.291 0.938 1.186) 1.540 1.352 ( 0.491 -2.801 -0.849) 2.968 1.393 ( -1.881 -3.307 0.232) 3.812 1.493 ( 2.839 1.336 -1.508) 3.481 1.505 ( 2.531 0.098 -0.415) 2.567 1.557 ( -1.608 0.666 -2.286) 2.873 1.570 ( -2.105 -0.844 -1.565) 2.755 1.726 ( 5.950 8.032 2.837) 10.390 1.840 ( -3.959 6.729 1.984) 8.055 1.866 ( 3.882 -5.145 0.475) 6.463 1.902 ( 1.286 1.267 -3.308) 3.768 1.994 ( 0.464 1.349 1.874) 2.355 2.010 ( 0.322 -0.151 1.668) 1.705 2.028 ( 0.439 -1.282 1.396) 1.946 2.059 ( -1.915 -2.491 2.546) 4.044 2.282 ( 1.061 0.860 1.581) 2.089 2.320 ( -2.169 4.826 -1.330) 5.456 2.340 ( 4.229 -4.208 -1.976) 6.285 2.434 ( -4.150 -5.269 -2.941) 7.324 2.568 ( 0.742 0.283 0.673) 1.041 2.583 ( -0.453 -0.037 0.948) 1.051 2.585 ( 0.671 -1.098 -0.012) 1.286 2.601 ( -0.713 -1.800 0.319) 1.962 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 0.000 0.000 -7.418) 7.418 0.350 ( 0.000 0.000 7.418) 7.418 0.483 ( 0.000 0.000 -12.118) 12.118 0.483 ( 0.000 0.000 12.118) 12.118 0.849 ( 0.000 0.000 -12.495) 12.495 0.849 ( 0.000 0.000 12.495) 12.495 0.943 ( 0.000 0.000 -1.497) 1.497 0.943 ( 0.000 0.000 1.497) 1.497 1.125 ( 0.000 0.000 -5.341) 5.341 1.125 ( 0.000 0.000 5.341) 5.341 1.220 ( 0.000 0.000 -2.637) 2.637 1.220 ( 0.000 0.000 2.637) 2.637 1.286 ( 0.000 0.000 -1.785) 1.785 1.286 ( 0.000 0.000 1.785) 1.785 1.348 ( 0.000 0.000 -2.177) 2.177 1.348 ( 0.000 0.000 2.177) 2.177 1.380 ( 0.000 0.000 -12.863) 12.863 1.380 ( 0.000 0.000 12.863) 12.863 1.485 ( 0.000 0.000 -0.257) 0.257 1.485 ( 0.000 0.000 0.257) 0.257 1.645 ( 0.000 0.000 -1.473) 1.473 1.645 ( 0.000 0.000 1.473) 1.473 1.845 ( 0.000 0.000 -0.282) 0.282 1.845 ( 0.000 0.000 0.282) 0.282 1.965 ( 0.000 0.000 -0.995) 0.995 1.965 ( 0.000 0.000 0.995) 0.995 2.049 ( 0.000 0.000 -2.851) 2.851 2.049 ( 0.000 0.000 2.851) 2.851 2.267 ( 0.000 0.000 -0.235) 0.235 2.267 ( 0.000 0.000 0.235) 0.235 2.339 ( 0.000 0.000 -0.171) 0.171 2.339 ( 0.000 0.000 0.171) 0.171 2.533 ( 0.000 0.000 -3.638) 3.638 2.533 ( 0.000 0.000 3.638) 3.638 3.020 ( 0.000 0.000 -7.523) 7.523 3.020 ( 0.000 0.000 7.523) 7.523 ======================= Grid point 92 (32/45) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 5.231 0.000 -5.971) 7.938 0.413 ( 5.231 0.000 5.971) 7.938 0.453 ( -0.103 0.000 -9.878) 9.879 0.453 ( -0.104 0.000 9.878) 9.879 0.898 ( -3.908 0.000 -1.618) 4.230 0.898 ( -3.908 0.000 1.618) 4.230 0.898 ( 1.759 0.000 -5.415) 5.694 0.898 ( 1.759 0.000 5.415) 5.694 1.167 ( 3.990 0.000 -9.352) 10.167 1.167 ( 3.990 0.000 9.352) 10.167 1.212 ( -0.513 0.000 -1.667) 1.744 1.212 ( -0.513 0.000 1.667) 1.744 1.230 ( -6.172 0.000 -1.375) 6.323 1.230 ( -6.172 0.000 1.375) 6.323 1.297 ( -2.541 0.000 -7.217) 7.651 1.297 ( -2.541 0.000 7.217) 7.651 1.365 ( 1.224 0.000 -1.303) 1.788 1.365 ( 1.224 0.000 1.303) 1.788 1.510 ( 0.868 0.000 -1.075) 1.382 1.510 ( 0.868 0.000 1.075) 1.382 1.623 ( -1.157 0.000 -3.857) 4.027 1.623 ( -1.157 0.000 3.857) 4.027 1.742 ( -6.591 0.000 -4.789) 8.147 1.742 ( -6.591 0.000 4.789) 8.147 2.035 ( 4.875 0.000 -0.913) 4.960 2.035 ( 4.875 0.000 0.913) 4.960 2.177 ( 7.305 0.000 -1.204) 7.404 2.177 ( 7.305 0.000 1.204) 7.404 2.274 ( 0.651 0.000 -0.257) 0.700 2.274 ( 0.651 0.000 0.257) 0.700 2.333 ( -0.553 0.000 -0.257) 0.610 2.333 ( -0.553 0.000 0.257) 0.610 2.590 ( 4.859 0.000 -3.221) 5.830 2.590 ( 4.859 0.000 3.221) 5.830 2.979 ( -3.440 0.000 -5.866) 6.800 2.979 ( -3.440 0.000 5.866) 6.800 ======================= Grid point 94 (33/45) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 4.899 0.000 -2.564) 5.529 0.523 ( 4.899 0.000 2.564) 5.529 0.536 ( 4.845 0.000 -2.976) 5.686 0.536 ( 4.845 0.000 2.976) 5.686 0.798 ( -4.239 0.000 -1.482) 4.490 0.798 ( -4.239 0.000 1.482) 4.490 0.863 ( -4.089 0.000 -0.888) 4.185 0.863 ( -4.089 0.000 0.888) 4.185 1.099 ( -2.787 0.000 -0.620) 2.855 1.099 ( -2.787 0.000 0.620) 2.855 1.204 ( -0.164 0.000 -0.498) 0.524 1.204 ( -0.164 0.000 0.498) 0.524 1.238 ( -0.340 0.000 -1.919) 1.949 1.238 ( -0.340 0.000 1.919) 1.949 1.339 ( 5.990 0.000 -6.960) 9.183 1.339 ( 5.990 0.000 6.960) 9.183 1.386 ( 0.576 0.000 -0.354) 0.676 1.386 ( 0.576 0.000 0.354) 0.676 1.499 ( -2.355 0.000 -3.454) 4.181 1.499 ( -2.355 0.000 3.454) 4.181 1.595 ( -1.651 0.000 -4.213) 4.525 1.595 ( -1.651 0.000 4.213) 4.525 1.638 ( -1.813 0.000 -4.100) 4.483 1.638 ( -1.813 0.000 4.100) 4.483 2.113 ( 1.977 0.000 -0.463) 2.031 2.113 ( 1.977 0.000 0.463) 2.031 2.288 ( 2.618 0.000 -0.164) 2.623 2.288 ( 2.618 0.000 0.164) 2.623 2.292 ( 0.900 0.000 -0.264) 0.938 2.292 ( 0.900 0.000 0.264) 0.938 2.317 ( -0.840 0.000 -0.287) 0.888 2.317 ( -0.840 0.000 0.287) 0.888 2.709 ( 4.987 0.000 -2.345) 5.511 2.709 ( 4.987 0.000 2.345) 5.511 2.893 ( -3.775 0.000 -3.163) 4.925 2.893 ( -3.775 0.000 3.163) 4.925 ======================= Grid point 100 (34/45) ======================= q-point: ( 0.00 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 7.269 -6.528) 9.770 0.436 ( 0.000 7.269 6.528) 9.770 0.518 ( 0.000 3.671 -10.306) 10.940 0.518 ( 0.000 3.671 10.306) 10.940 0.868 ( 0.000 2.043 -10.144) 10.348 0.868 ( 0.000 2.043 10.144) 10.348 0.969 ( 0.000 1.298 -1.378) 1.893 0.969 ( 0.000 1.298 1.378) 1.893 1.186 ( 0.000 4.190 -0.784) 4.263 1.186 ( 0.000 4.190 0.784) 4.263 1.207 ( 0.000 1.178 -3.883) 4.058 1.207 ( 0.000 1.178 3.883) 4.058 1.244 ( 0.000 -2.705 -0.689) 2.791 1.244 ( 0.000 -2.705 0.689) 2.791 1.372 ( 0.000 1.776 -1.186) 2.136 1.372 ( 0.000 1.776 1.186) 2.136 1.403 ( 0.000 0.878 -9.928) 9.967 1.403 ( 0.000 0.878 9.928) 9.967 1.468 ( 0.000 -1.159 -0.238) 1.183 1.468 ( 0.000 -1.159 0.238) 1.183 1.636 ( 0.000 -1.029 -2.225) 2.451 1.636 ( 0.000 -1.029 2.225) 2.451 1.817 ( 0.000 -1.735 -0.459) 1.794 1.817 ( 0.000 -1.735 0.459) 1.794 1.963 ( 0.000 -0.094 -1.166) 1.170 1.963 ( 0.000 -0.094 1.166) 1.170 2.026 ( 0.000 -1.753 -3.017) 3.489 2.026 ( 0.000 -1.753 3.017) 3.489 2.328 ( 0.000 1.487 -0.786) 1.682 2.328 ( 0.000 1.487 0.786) 1.682 2.334 ( 0.000 2.546 -1.624) 3.020 2.334 ( 0.000 2.546 1.624) 3.020 2.539 ( 0.000 0.642 -3.280) 3.343 2.539 ( 0.000 0.642 3.280) 3.343 2.971 ( 0.000 -4.661 -6.215) 7.769 2.971 ( 0.000 -4.661 6.215) 7.769 ======================= Grid point 102 (35/45) ======================= q-point: ( 0.20 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -1.072 3.200 -7.460) 8.188 0.454 ( -1.072 3.200 7.460) 8.188 0.519 ( 4.769 6.386 -6.038) 9.999 0.519 ( 4.769 6.386 6.038) 9.999 0.882 ( -0.309 0.258 -1.879) 1.922 0.882 ( -0.309 0.258 1.879) 1.922 0.993 ( -0.605 6.230 -5.412) 8.275 0.993 ( -0.605 6.230 5.412) 8.275 1.106 ( -4.999 -3.700 -2.396) 6.665 1.106 ( -4.999 -3.700 2.396) 6.665 1.193 ( -0.316 -0.946 -2.165) 2.384 1.193 ( -0.316 -0.946 2.165) 2.384 1.263 ( 2.267 0.612 -4.366) 4.958 1.263 ( 2.267 0.612 4.366) 4.958 1.333 ( -3.408 4.305 -5.074) 7.476 1.333 ( -3.408 4.305 5.074) 7.476 1.397 ( 0.269 2.429 -0.949) 2.622 1.397 ( 0.269 2.429 0.949) 2.622 1.496 ( 1.886 -1.425 -1.530) 2.816 1.496 ( 1.886 -1.425 1.530) 2.816 1.607 ( -1.189 -1.374 -2.777) 3.319 1.607 ( -1.189 -1.374 2.777) 3.319 1.731 ( -6.138 -0.379 -4.100) 7.392 1.731 ( -6.138 -0.379 4.100) 7.392 2.027 ( 4.682 -0.667 -0.572) 4.764 2.027 ( 4.682 -0.667 0.572) 4.764 2.126 ( 5.382 -3.406 -2.198) 6.737 2.126 ( 5.382 -3.406 2.198) 6.737 2.326 ( -0.270 1.631 -0.947) 1.905 2.326 ( -0.270 1.631 0.947) 1.905 2.353 ( 1.742 3.114 -0.621) 3.622 2.353 ( 1.742 3.114 0.621) 3.622 2.583 ( 3.895 -0.519 -2.978) 4.930 2.583 ( 3.895 -0.519 2.978) 4.930 2.934 ( -3.159 -4.330 -5.083) 7.387 2.934 ( -3.159 -4.330 5.083) 7.387 ======================= Grid point 104 (36/45) ======================= q-point: ( 0.40 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 3.310 -0.685 -2.540) 4.228 0.484 ( 3.310 -0.685 2.540) 4.228 0.657 ( 6.573 7.605 -3.212) 10.552 0.657 ( 6.573 7.605 3.212) 10.552 0.840 ( -3.866 2.134 -2.258) 4.959 0.840 ( -3.866 2.134 2.258) 4.959 0.856 ( -6.994 0.385 -1.818) 7.237 0.856 ( -6.994 0.385 1.818) 7.237 1.063 ( -0.691 -1.648 -1.501) 2.334 1.063 ( -0.691 -1.648 1.501) 2.334 1.204 ( 0.643 -1.917 -0.885) 2.207 1.204 ( 0.643 -1.917 0.885) 2.207 1.262 ( -1.709 3.466 -1.793) 4.260 1.262 ( -1.709 3.466 1.793) 4.260 1.368 ( 4.775 2.433 -6.373) 8.327 1.368 ( 4.775 2.433 6.373) 8.327 1.403 ( 0.742 1.934 -4.687) 5.124 1.403 ( 0.742 1.934 4.687) 5.124 1.522 ( -0.297 0.931 -2.052) 2.273 1.522 ( -0.297 0.931 2.052) 2.273 1.580 ( -2.459 -0.300 -2.369) 3.428 1.580 ( -2.459 -0.300 2.369) 3.428 1.621 ( -2.061 -1.340 -4.698) 5.302 1.621 ( -2.061 -1.340 4.698) 5.302 2.103 ( 1.899 -1.028 -0.159) 2.165 2.103 ( 1.899 -1.028 0.159) 2.165 2.199 ( 1.418 -4.660 -0.741) 4.927 2.199 ( 1.418 -4.660 0.741) 4.927 2.320 ( -0.138 1.756 -0.417) 1.811 2.320 ( -0.138 1.756 0.417) 1.811 2.392 ( 1.241 3.876 -0.305) 4.081 2.392 ( 1.241 3.876 0.305) 4.081 2.684 ( 4.440 -2.385 -2.224) 5.509 2.684 ( 4.440 -2.385 2.224) 5.509 2.854 ( -3.593 -3.870 -2.925) 6.036 2.854 ( -3.593 -3.870 2.925) 6.036 ======================= Grid point 110 (37/45) ======================= q-point: ( 0.00 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 5.874 -6.564) 8.809 0.572 ( 0.000 5.874 6.564) 8.809 0.624 ( 0.000 7.147 -5.972) 9.313 0.624 ( 0.000 7.147 5.972) 9.313 0.922 ( 0.000 2.982 -2.987) 4.221 0.922 ( 0.000 2.982 2.987) 4.221 0.987 ( 0.000 1.113 -0.239) 1.139 0.987 ( 0.000 1.113 0.239) 1.139 1.172 ( 0.000 -2.410 -0.367) 2.437 1.172 ( 0.000 -2.410 0.367) 2.437 1.200 ( 0.000 -0.257 -2.887) 2.898 1.200 ( 0.000 -0.257 2.887) 2.898 1.334 ( 0.000 4.154 -6.067) 7.353 1.334 ( 0.000 4.154 6.067) 7.353 1.381 ( 0.000 -2.154 -3.234) 3.886 1.381 ( 0.000 -2.154 3.234) 3.886 1.409 ( 0.000 2.271 -3.912) 4.523 1.409 ( 0.000 2.271 3.912) 4.523 1.480 ( 0.000 2.632 -3.100) 4.067 1.480 ( 0.000 2.632 3.100) 4.067 1.601 ( 0.000 -2.570 -4.165) 4.895 1.601 ( 0.000 -2.570 4.165) 4.895 1.814 ( 0.000 1.800 -0.668) 1.920 1.814 ( 0.000 1.800 0.668) 1.920 1.961 ( 0.000 -0.231 -0.787) 0.820 1.961 ( 0.000 -0.231 0.787) 0.820 2.000 ( 0.000 -0.368 -2.060) 2.092 2.000 ( 0.000 -0.368 2.060) 2.092 2.300 ( 0.000 -2.217 -1.493) 2.673 2.300 ( 0.000 -2.217 1.493) 2.673 2.417 ( 0.000 3.458 -3.595) 4.988 2.417 ( 0.000 3.458 3.595) 4.988 2.558 ( 0.000 1.169 -2.391) 2.662 2.558 ( 0.000 1.169 2.391) 2.662 2.856 ( 0.000 -6.855 -4.517) 8.209 2.856 ( 0.000 -6.855 4.517) 8.209 ======================= Grid point 112 (38/45) ======================= q-point: ( 0.20 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -4.657 5.206 -4.942) 8.557 0.537 ( -4.657 5.206 4.942) 8.557 0.643 ( 4.915 5.506 -7.319) 10.395 0.643 ( 4.915 5.506 7.319) 10.395 0.894 ( -1.841 0.818 -1.893) 2.765 0.894 ( -1.841 0.818 1.893) 2.765 1.026 ( -1.276 -2.146 -0.732) 2.602 1.026 ( -1.276 -2.146 0.732) 2.602 1.130 ( -5.058 4.337 -4.005) 7.774 1.130 ( -5.058 4.337 4.005) 7.774 1.155 ( -0.808 -1.549 -1.489) 2.295 1.155 ( -0.808 -1.549 1.489) 2.295 1.302 ( 1.722 1.990 -5.348) 5.960 1.302 ( 1.722 1.990 5.348) 5.960 1.390 ( 1.101 -0.704 -3.467) 3.705 1.390 ( 1.101 -0.704 3.467) 3.705 1.438 ( -1.900 2.315 -2.330) 3.794 1.438 ( -1.900 2.315 2.330) 3.794 1.495 ( 2.129 3.035 -2.241) 4.332 1.495 ( 2.129 3.035 2.241) 4.332 1.576 ( -0.411 -1.613 -0.123) 1.669 1.576 ( -0.411 -1.613 0.123) 1.669 1.755 ( -4.553 3.288 -3.070) 6.400 1.755 ( -4.553 3.288 3.070) 6.400 2.013 ( 3.497 -0.668 -0.095) 3.562 2.013 ( 3.497 -0.668 0.095) 3.562 2.066 ( 4.097 -2.594 -1.959) 5.229 2.066 ( 4.097 -2.594 1.959) 5.229 2.322 ( 1.719 -1.491 -1.479) 2.714 2.322 ( 1.719 -1.491 1.479) 2.714 2.419 ( 0.456 2.783 -3.104) 4.194 2.419 ( 0.456 2.783 3.104) 4.194 2.578 ( 1.838 0.106 -2.150) 2.830 2.578 ( 1.838 0.106 2.150) 2.830 2.825 ( -2.686 -6.535 -3.939) 8.089 2.825 ( -2.686 -6.535 3.939) 8.089 ======================= Grid point 114 (39/45) ======================= q-point: ( 0.40 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.802 1.298 -1.583) 2.198 0.491 ( 0.802 1.298 1.583) 2.198 0.756 ( 2.068 0.264 -4.117) 4.615 0.756 ( 2.068 0.264 4.117) 4.615 0.822 ( -1.462 0.445 -3.012) 3.377 0.822 ( -1.462 0.445 3.012) 3.377 0.913 ( -5.299 2.439 -3.637) 6.874 0.913 ( -5.299 2.439 3.637) 6.874 1.063 ( -1.409 1.032 -1.762) 2.481 1.063 ( -1.409 1.032 1.762) 2.481 1.180 ( 1.033 -0.193 -1.324) 1.690 1.180 ( 1.033 -0.193 1.324) 1.690 1.328 ( -0.452 2.853 -1.431) 3.224 1.328 ( -0.452 2.853 1.431) 3.224 1.401 ( -0.086 0.623 -2.585) 2.661 1.401 ( -0.086 0.623 2.585) 2.661 1.448 ( 3.862 0.558 -4.740) 6.140 1.448 ( 3.862 0.558 4.740) 6.140 1.520 ( -0.438 1.653 -2.005) 2.635 1.520 ( -0.438 1.653 2.005) 2.635 1.587 ( 1.074 0.714 -0.762) 1.498 1.587 ( 1.074 0.714 0.762) 1.498 1.651 ( -4.276 5.130 -4.878) 8.271 1.651 ( -4.276 5.130 4.878) 8.271 2.076 ( 1.884 -1.687 -0.513) 2.581 2.076 ( 1.884 -1.687 0.513) 2.581 2.121 ( 0.890 -3.208 -0.745) 3.412 2.121 ( 0.890 -3.208 0.745) 3.412 2.350 ( 0.608 0.839 -0.642) 1.219 2.350 ( 0.608 0.839 0.642) 1.219 2.439 ( 0.963 0.751 -1.188) 1.704 2.439 ( 0.963 0.751 1.188) 1.704 2.631 ( 2.661 -2.544 -1.683) 4.048 2.631 ( 2.661 -2.544 1.683) 4.048 2.756 ( -3.022 -5.720 -2.419) 6.907 2.756 ( -3.022 -5.720 2.419) 6.907 ======================= Grid point 120 (40/45) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 3.705 -6.847) 7.785 0.663 ( 0.000 3.705 6.847) 7.785 0.780 ( 0.000 8.553 -3.549) 9.261 0.780 ( 0.000 8.553 3.549) 9.261 0.967 ( 0.000 1.607 -2.218) 2.739 0.967 ( 0.000 1.607 2.218) 2.739 1.020 ( 0.000 2.152 -1.603) 2.683 1.020 ( 0.000 2.152 1.603) 2.683 1.121 ( 0.000 -2.644 -0.763) 2.752 1.121 ( 0.000 -2.644 0.763) 2.752 1.200 ( 0.000 -0.462 -2.191) 2.239 1.200 ( 0.000 -0.462 2.191) 2.239 1.321 ( 0.000 -3.152 -3.493) 4.705 1.321 ( 0.000 -3.152 3.493) 4.705 1.362 ( 0.000 -0.461 -3.403) 3.434 1.362 ( 0.000 -0.461 3.403) 3.434 1.444 ( 0.000 0.187 -3.372) 3.378 1.444 ( 0.000 0.187 3.372) 3.378 1.551 ( 0.000 3.571 -5.457) 6.521 1.551 ( 0.000 3.571 5.457) 6.521 1.555 ( 0.000 -0.839 -2.892) 3.012 1.555 ( 0.000 -0.839 2.892) 3.012 1.863 ( 0.000 1.159 -0.287) 1.194 1.863 ( 0.000 1.159 0.287) 1.194 1.969 ( 0.000 1.947 -0.298) 1.969 1.969 ( 0.000 1.947 0.298) 1.969 2.025 ( 0.000 2.982 -2.023) 3.603 2.025 ( 0.000 2.982 2.023) 3.603 2.256 ( 0.000 -1.482 -0.904) 1.736 2.256 ( 0.000 -1.482 0.904) 1.736 2.465 ( 0.000 1.406 -3.922) 4.166 2.465 ( 0.000 1.406 3.922) 4.166 2.576 ( 0.000 0.419 -1.477) 1.535 2.576 ( 0.000 0.419 1.477) 1.535 2.715 ( 0.000 -7.266 -3.420) 8.030 2.715 ( 0.000 -7.266 3.420) 8.030 ======================= Grid point 122 (41/45) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -5.497 4.784 -1.310) 7.404 0.640 ( -5.497 4.784 1.310) 7.404 0.731 ( 0.358 3.877 -4.478) 5.934 0.731 ( 0.358 3.877 4.478) 5.934 0.911 ( -4.527 0.855 -0.440) 4.628 0.911 ( -4.527 0.855 0.440) 4.628 0.996 ( -2.575 -0.432 -1.513) 3.018 0.996 ( -2.575 -0.432 1.513) 3.018 1.107 ( -0.854 -2.149 -2.440) 3.362 1.107 ( -0.854 -2.149 2.440) 3.362 1.208 ( -2.694 1.071 -3.333) 4.417 1.208 ( -2.694 1.071 3.333) 4.417 1.306 ( 2.031 -1.417 -1.881) 3.109 1.306 ( 2.031 -1.417 1.881) 3.109 1.355 ( 1.837 -1.049 -1.409) 2.541 1.355 ( 1.837 -1.049 1.409) 2.541 1.478 ( -0.861 1.482 -1.945) 2.593 1.478 ( -0.861 1.482 1.945) 2.593 1.551 ( 0.389 -0.962 -2.085) 2.329 1.551 ( 0.389 -0.962 2.085) 2.329 1.585 ( 3.140 5.504 -5.789) 8.583 1.585 ( 3.140 5.504 5.789) 8.583 1.842 ( -1.786 3.748 -2.113) 4.659 1.842 ( -1.786 3.748 2.113) 4.659 2.005 ( 1.591 0.212 -0.368) 1.647 2.005 ( 1.591 0.212 0.368) 1.647 2.041 ( 2.176 0.605 -2.120) 3.097 2.041 ( 2.176 0.605 2.120) 3.097 2.281 ( 2.180 -1.980 -1.644) 3.373 2.281 ( 2.180 -1.980 1.644) 3.373 2.454 ( -1.016 0.599 -3.997) 4.168 2.454 ( -1.016 0.599 3.997) 4.168 2.581 ( 0.522 -0.090 -1.175) 1.289 2.581 ( 0.522 -0.090 1.175) 1.289 2.694 ( -1.816 -6.455 -2.879) 7.297 2.694 ( -1.816 -6.455 2.879) 7.297 ======================= Grid point 124 (42/45) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -2.375 2.370 -0.435) 3.383 0.528 ( -2.375 2.370 0.435) 3.383 0.703 ( -4.662 -3.677 -2.502) 6.444 0.703 ( -4.662 -3.677 2.502) 6.444 0.860 ( 2.330 2.246 -4.865) 5.843 0.860 ( 2.330 2.246 4.865) 5.843 0.943 ( -2.735 1.032 -4.088) 5.026 0.943 ( -2.735 1.032 4.088) 5.026 1.074 ( -1.238 0.027 -1.072) 1.638 1.074 ( -1.238 0.027 1.072) 1.638 1.173 ( -0.533 -1.464 -1.357) 2.066 1.173 ( -0.533 -1.464 1.357) 2.066 1.347 ( 1.834 -1.222 -2.922) 3.659 1.347 ( 1.834 -1.222 2.922) 3.659 1.388 ( -0.914 -0.227 -3.817) 3.932 1.388 ( -0.914 -0.227 3.817) 3.932 1.471 ( 1.956 1.456 -2.779) 3.697 1.471 ( 1.956 1.456 2.779) 3.697 1.535 ( -1.821 0.373 -2.206) 2.885 1.535 ( -1.821 0.373 2.206) 2.885 1.677 ( 4.868 6.937 -5.755) 10.244 1.677 ( 4.868 6.937 5.755) 10.244 1.778 ( -4.120 7.069 -4.514) 9.344 1.778 ( -4.120 7.069 4.514) 9.344 2.042 ( 1.809 -1.529 -0.853) 2.518 2.042 ( 1.809 -1.529 0.853) 2.518 2.076 ( 0.289 -1.451 -0.308) 1.512 2.076 ( 0.289 -1.451 0.308) 1.512 2.339 ( 2.662 -1.970 -2.585) 4.201 2.339 ( 2.662 -1.970 2.585) 4.201 2.421 ( -1.828 -2.377 -3.490) 4.602 2.421 ( -1.828 -2.377 3.490) 4.602 2.598 ( 0.927 -1.037 -0.799) 1.604 2.598 ( 0.927 -1.037 0.799) 1.604 2.651 ( -1.674 -4.491 -1.505) 5.024 2.651 ( -1.674 -4.491 1.505) 5.024 ======================= Grid point 130 (43/45) ======================= q-point: ( 0.00 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 1.526 -3.165) 3.514 0.716 ( 0.000 1.526 3.165) 3.514 0.937 ( 0.000 6.384 -2.019) 6.696 0.937 ( 0.000 6.384 2.019) 6.696 0.993 ( 0.000 1.278 -1.203) 1.755 0.993 ( 0.000 1.278 1.203) 1.755 1.048 ( 0.000 -0.229 -1.496) 1.513 1.048 ( 0.000 -0.229 1.496) 1.513 1.082 ( 0.000 -0.421 -1.488) 1.546 1.082 ( 0.000 -0.421 1.488) 1.546 1.162 ( 0.000 -3.556 -3.254) 4.820 1.162 ( 0.000 -3.556 3.254) 4.820 1.267 ( 0.000 -1.137 -0.659) 1.314 1.267 ( 0.000 -1.137 0.659) 1.314 1.339 ( 0.000 -1.632 -0.896) 1.861 1.339 ( 0.000 -1.632 0.896) 1.861 1.446 ( 0.000 0.617 -1.623) 1.736 1.446 ( 0.000 0.617 1.623) 1.736 1.527 ( 0.000 -1.207 -1.252) 1.739 1.527 ( 0.000 -1.207 1.252) 1.739 1.644 ( 0.000 3.954 -3.459) 5.253 1.644 ( 0.000 3.954 3.459) 5.253 1.844 ( 0.000 -1.822 -0.983) 2.070 1.844 ( 0.000 -1.822 0.983) 2.070 2.011 ( 0.000 1.671 -0.471) 1.736 2.011 ( 0.000 1.671 0.471) 1.736 2.069 ( 0.000 0.082 -0.772) 0.776 2.069 ( 0.000 0.082 0.772) 0.776 2.301 ( 0.000 6.732 -4.426) 8.056 2.301 ( 0.000 6.732 4.426) 8.056 2.442 ( 0.000 -5.188 -5.602) 7.635 2.442 ( 0.000 -5.188 5.602) 7.635 2.559 ( 0.000 -1.475 -0.634) 1.605 2.559 ( 0.000 -1.475 0.634) 1.605 2.621 ( 0.000 -1.385 -0.727) 1.564 2.621 ( 0.000 -1.385 0.727) 1.564 ======================= Grid point 132 (44/45) ======================= q-point: ( 0.20 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -2.600 1.655 -3.014) 4.311 0.704 ( -2.600 1.655 3.014) 4.311 0.792 ( -9.491 1.815 -1.659) 9.804 0.792 ( -9.491 1.815 1.659) 9.804 0.930 ( -4.660 1.095 -1.626) 5.056 0.930 ( -4.660 1.095 1.626) 5.056 1.011 ( -1.775 1.095 -2.246) 3.065 1.011 ( -1.775 1.095 2.246) 3.065 1.075 ( -0.001 -0.260 -1.306) 1.332 1.075 ( -0.001 -0.260 1.306) 1.332 1.159 ( -2.040 -4.170 -4.914) 6.760 1.159 ( -2.040 -4.170 4.914) 6.760 1.300 ( 0.281 0.495 -0.768) 0.956 1.300 ( 0.281 0.495 0.768) 0.956 1.344 ( 4.009 -0.354 -1.415) 4.266 1.344 ( 4.009 -0.354 1.415) 4.266 1.500 ( -0.518 0.958 -1.876) 2.169 1.500 ( -0.518 0.958 1.876) 2.169 1.529 ( 1.911 -1.265 -1.708) 2.858 1.529 ( 1.911 -1.265 1.708) 2.858 1.701 ( 5.000 5.436 -4.928) 8.879 1.701 ( 5.000 5.436 4.928) 8.879 1.842 ( 0.524 -2.609 -1.735) 3.177 1.842 ( 0.524 -2.609 1.735) 3.177 2.018 ( 0.249 0.616 -0.132) 0.677 2.018 ( 0.249 0.616 0.132) 0.677 2.079 ( 0.550 1.346 -0.897) 1.709 2.079 ( 0.550 1.346 0.897) 1.709 2.295 ( -0.302 4.592 -3.025) 5.508 2.295 ( -0.302 4.592 3.025) 5.508 2.414 ( -2.414 -5.353 -5.422) 7.993 2.414 ( -2.414 -5.353 5.422) 7.993 2.565 ( 0.530 -1.039 -0.436) 1.245 2.565 ( 0.530 -1.039 0.436) 1.245 2.616 ( -0.484 -1.157 -0.614) 1.396 2.616 ( -0.484 -1.157 0.614) 1.396 ======================= Grid point 134 (45/45) ======================= q-point: ( 0.40 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -4.670 2.645 -0.680) 5.409 0.578 ( -4.670 2.645 0.680) 5.409 0.636 ( -5.389 -3.075 -0.841) 6.261 0.636 ( -5.389 -3.075 0.841) 6.261 0.899 ( 1.744 1.443 -2.565) 3.421 0.899 ( 1.744 1.443 2.565) 3.421 0.961 ( -2.880 0.662 -1.978) 3.556 0.961 ( -2.880 0.662 1.978) 3.556 1.076 ( 0.091 0.702 -0.256) 0.753 1.076 ( 0.091 0.702 0.256) 0.753 1.122 ( -1.000 -3.049 -2.088) 3.828 1.122 ( -1.000 -3.049 2.088) 3.828 1.327 ( 2.252 -0.484 -1.074) 2.542 1.327 ( 2.252 -0.484 1.074) 2.542 1.383 ( -1.871 -0.287 -1.491) 2.410 1.383 ( -1.871 -0.287 1.491) 2.410 1.490 ( 2.210 0.505 -0.775) 2.396 1.490 ( 2.210 0.505 0.775) 2.396 1.543 ( -1.521 0.246 -0.804) 1.738 1.543 ( -1.521 0.246 0.804) 1.738 1.810 ( 4.381 5.821 -4.295) 8.458 1.810 ( 4.381 5.821 4.295) 8.458 1.869 ( 0.241 0.870 -0.508) 1.036 1.869 ( 0.241 0.870 0.508) 1.036 2.023 ( 1.058 -0.485 -0.438) 1.244 2.023 ( 1.058 -0.485 0.438) 1.244 2.071 ( -1.580 0.859 -1.525) 2.358 2.071 ( -1.580 0.859 1.525) 2.358 2.304 ( 1.326 -0.290 -0.653) 1.507 2.304 ( 1.326 -0.290 0.653) 1.507 2.352 ( -2.843 -4.177 -3.936) 6.405 2.352 ( -2.843 -4.177 3.936) 6.405 2.581 ( 0.909 -0.648 -0.375) 1.178 2.581 ( 0.909 -0.648 0.375) 1.178 2.601 ( -0.847 -0.848 -0.453) 1.282 2.601 ( -0.847 -0.848 0.453) 1.282 =================== 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 3/6480 10.0 1.270 1.413 1.389 0.000 0.000 0.000 3/6480 20.0 0.520 0.585 0.551 0.000 0.000 0.000 3/6480 30.0 0.354 0.404 0.378 0.000 0.000 0.000 3/6480 40.0 0.275 0.320 0.297 0.000 0.000 0.000 3/6480 50.0 0.226 0.266 0.246 0.000 0.000 0.000 3/6480 60.0 0.192 0.228 0.210 0.000 0.000 0.000 3/6480 70.0 0.167 0.199 0.183 0.000 0.000 0.000 3/6480 80.0 0.148 0.177 0.162 0.000 0.000 0.000 3/6480 90.0 0.132 0.159 0.146 0.000 0.000 0.000 3/6480 100.0 0.120 0.144 0.132 0.000 0.000 0.000 3/6480 110.0 0.109 0.132 0.121 0.000 0.000 0.000 3/6480 120.0 0.100 0.121 0.111 0.000 0.000 0.000 3/6480 130.0 0.093 0.112 0.103 0.000 0.000 0.000 3/6480 140.0 0.086 0.105 0.096 0.000 0.000 0.000 3/6480 150.0 0.081 0.098 0.089 0.000 0.000 0.000 3/6480 160.0 0.076 0.092 0.084 0.000 0.000 0.000 3/6480 170.0 0.071 0.087 0.079 0.000 0.000 0.000 3/6480 180.0 0.068 0.082 0.075 0.000 0.000 0.000 3/6480 190.0 0.064 0.078 0.071 0.000 0.000 0.000 3/6480 200.0 0.061 0.074 0.068 0.000 0.000 0.000 3/6480 210.0 0.058 0.070 0.064 0.000 0.000 0.000 3/6480 220.0 0.055 0.067 0.061 0.000 0.000 0.000 3/6480 230.0 0.053 0.064 0.059 0.000 0.000 0.000 3/6480 240.0 0.051 0.062 0.056 0.000 0.000 0.000 3/6480 250.0 0.049 0.059 0.054 0.000 0.000 0.000 3/6480 260.0 0.047 0.057 0.052 0.000 0.000 0.000 3/6480 270.0 0.045 0.055 0.050 0.000 0.000 0.000 3/6480 280.0 0.044 0.053 0.048 0.000 0.000 0.000 3/6480 290.0 0.042 0.051 0.047 0.000 0.000 0.000 3/6480 300.0 0.041 0.050 0.045 0.000 0.000 0.000 3/6480 310.0 0.039 0.048 0.044 0.000 0.000 0.000 3/6480 320.0 0.038 0.046 0.042 0.000 0.000 0.000 3/6480 330.0 0.037 0.045 0.041 0.000 0.000 0.000 3/6480 340.0 0.036 0.044 0.040 0.000 0.000 0.000 3/6480 350.0 0.035 0.043 0.039 0.000 0.000 0.000 3/6480 360.0 0.034 0.041 0.038 0.000 0.000 0.000 3/6480 370.0 0.033 0.040 0.037 0.000 0.000 0.000 3/6480 380.0 0.032 0.039 0.036 0.000 0.000 0.000 3/6480 390.0 0.031 0.038 0.035 0.000 0.000 0.000 3/6480 400.0 0.031 0.037 0.034 0.000 0.000 0.000 3/6480 410.0 0.030 0.036 0.033 0.000 0.000 0.000 3/6480 420.0 0.029 0.035 0.032 0.000 0.000 0.000 3/6480 430.0 0.028 0.035 0.032 0.000 0.000 0.000 3/6480 440.0 0.028 0.034 0.031 0.000 0.000 0.000 3/6480 450.0 0.027 0.033 0.030 0.000 0.000 0.000 3/6480 460.0 0.027 0.032 0.030 0.000 0.000 0.000 3/6480 470.0 0.026 0.032 0.029 0.000 0.000 0.000 3/6480 480.0 0.026 0.031 0.028 0.000 0.000 0.000 3/6480 490.0 0.025 0.030 0.028 0.000 0.000 0.000 3/6480 500.0 0.025 0.030 0.027 0.000 0.000 0.000 3/6480 510.0 0.024 0.029 0.027 0.000 0.000 0.000 3/6480 520.0 0.024 0.029 0.026 0.000 0.000 0.000 3/6480 530.0 0.023 0.028 0.026 0.000 0.000 0.000 3/6480 540.0 0.023 0.028 0.025 0.000 0.000 0.000 3/6480 550.0 0.022 0.027 0.025 0.000 0.000 0.000 3/6480 560.0 0.022 0.027 0.024 0.000 0.000 0.000 3/6480 570.0 0.022 0.026 0.024 0.000 0.000 0.000 3/6480 580.0 0.021 0.026 0.023 0.000 0.000 0.000 3/6480 590.0 0.021 0.025 0.023 0.000 0.000 0.000 3/6480 600.0 0.020 0.025 0.023 0.000 0.000 0.000 3/6480 610.0 0.020 0.024 0.022 0.000 0.000 0.000 3/6480 620.0 0.020 0.024 0.022 0.000 0.000 0.000 3/6480 630.0 0.019 0.024 0.022 0.000 0.000 0.000 3/6480 640.0 0.019 0.023 0.021 0.000 0.000 0.000 3/6480 650.0 0.019 0.023 0.021 0.000 0.000 0.000 3/6480 660.0 0.019 0.023 0.021 0.000 0.000 0.000 3/6480 670.0 0.018 0.022 0.020 0.000 0.000 0.000 3/6480 680.0 0.018 0.022 0.020 0.000 0.000 0.000 3/6480 690.0 0.018 0.022 0.020 0.000 0.000 0.000 3/6480 700.0 0.018 0.021 0.019 0.000 0.000 0.000 3/6480 710.0 0.017 0.021 0.019 0.000 0.000 0.000 3/6480 720.0 0.017 0.021 0.019 0.000 0.000 0.000 3/6480 730.0 0.017 0.020 0.019 0.000 0.000 0.000 3/6480 740.0 0.017 0.020 0.018 0.000 0.000 0.000 3/6480 750.0 0.016 0.020 0.018 0.000 0.000 0.000 3/6480 760.0 0.016 0.020 0.018 0.000 0.000 0.000 3/6480 770.0 0.016 0.019 0.018 0.000 0.000 0.000 3/6480 780.0 0.016 0.019 0.017 0.000 0.000 0.000 3/6480 790.0 0.016 0.019 0.017 0.000 0.000 0.000 3/6480 800.0 0.015 0.019 0.017 0.000 0.000 0.000 3/6480 810.0 0.015 0.018 0.017 0.000 0.000 0.000 3/6480 820.0 0.015 0.018 0.017 0.000 0.000 0.000 3/6480 830.0 0.015 0.018 0.016 0.000 0.000 0.000 3/6480 840.0 0.015 0.018 0.016 0.000 0.000 0.000 3/6480 850.0 0.014 0.018 0.016 0.000 0.000 0.000 3/6480 860.0 0.014 0.017 0.016 0.000 0.000 0.000 3/6480 870.0 0.014 0.017 0.016 0.000 0.000 0.000 3/6480 880.0 0.014 0.017 0.015 0.000 0.000 0.000 3/6480 890.0 0.014 0.017 0.015 0.000 0.000 0.000 3/6480 900.0 0.014 0.017 0.015 0.000 0.000 0.000 3/6480 910.0 0.013 0.016 0.015 0.000 0.000 0.000 3/6480 920.0 0.013 0.016 0.015 0.000 0.000 0.000 3/6480 930.0 0.013 0.016 0.015 0.000 0.000 0.000 3/6480 940.0 0.013 0.016 0.014 0.000 0.000 0.000 3/6480 950.0 0.013 0.016 0.014 0.000 0.000 0.000 3/6480 960.0 0.013 0.016 0.014 0.000 0.000 0.000 3/6480 970.0 0.013 0.015 0.014 0.000 0.000 0.000 3/6480 980.0 0.013 0.015 0.014 0.000 0.000 0.000 3/6480 990.0 0.012 0.015 0.014 0.000 0.000 0.000 3/6480 1000.0 0.012 0.015 0.014 0.000 0.000 0.000 3/6480 Thermal conductivity related properties were written into "kappa-m594.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:48:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|