----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:43:19]------------------------- 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 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.331315866872023 1.923336112494230 4.518680703333328 b -3.331315866872016 1.923336112494230 4.518680703333328 c 0.000000000000004 -3.846672224988466 4.518680703333328 Atomic positions (fractional): *1 Na 0.25000000000000 0.99032681240516 0.50967318759484 22.990 2 Na 0.00967318759484 0.49032681240516 0.75000000000000 22.990 3 Na 0.49032681240516 0.75000000000000 0.00967318759484 22.990 4 Na 0.50967318759484 0.25000000000000 0.99032681240516 22.990 5 Na 0.99032681240516 0.50967318759485 0.25000000000000 22.990 6 Na 0.75000000000000 0.00967318759485 0.49032681240516 22.990 *7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 *9 O 0.36820761118175 0.36820761118176 0.36820761118175 15.999 10 O 0.86820761118175 0.86820761118175 0.86820761118175 15.999 11 O 0.63179238881825 0.63179238881825 0.63179238881825 15.999 12 O 0.13179238881825 0.13179238881825 0.13179238881825 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.662631733744039 0.000000000000000 0.000000000000000 b -3.331315866872020 5.770008337482696 0.000000000000000 c 0.000000000000000 0.000000000000000 13.556042109999998 Atomic positions (fractional): *1 Na 0.33333333333333 0.40699347907182 0.91666666666667 22.990 > 1 2 Na 0.25967318759484 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.74032681240516 0.74032681240516 0.75000000000000 22.990 > 3 4 Na 0.59300652092818 0.92633985426151 0.91666666666667 22.990 > 4 5 Na 0.07366014573849 0.66666666666667 0.91666666666667 22.990 > 5 6 Na 0.00000000000000 0.25967318759484 0.75000000000000 22.990 > 6 7 Na 0.00000000000000 0.74032681240516 0.25000000000000 22.990 > 1 8 Na 0.92633985426151 0.33333333333333 0.08333333333333 22.990 > 2 9 Na 0.40699347907182 0.07366014573849 0.08333333333333 22.990 > 3 10 Na 0.25967318759484 0.25967318759484 0.25000000000000 22.990 > 4 11 Na 0.74032681240516 0.00000000000000 0.25000000000000 22.990 > 5 12 Na 0.66666666666667 0.59300652092818 0.08333333333333 22.990 > 6 13 Na 0.66666666666667 0.07366014573849 0.58333333333333 22.990 > 1 14 Na 0.59300652092818 0.66666666666667 0.41666666666667 22.990 > 2 15 Na 0.07366014573849 0.40699347907182 0.41666666666667 22.990 > 3 16 Na 0.92633985426151 0.59300652092818 0.58333333333333 22.990 > 4 17 Na 0.40699347907182 0.33333333333333 0.58333333333333 22.990 > 5 18 Na 0.33333333333333 0.92633985426151 0.41666666666667 22.990 > 6 *19 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 7 20 Cu 0.66666666666667 0.33333333333333 0.83333333333333 63.546 > 8 21 Cu 0.66666666666667 0.33333333333333 0.33333333333333 63.546 > 7 22 Cu 0.33333333333333 0.66666666666667 0.16666666666667 63.546 > 8 23 Cu 0.33333333333333 0.66666666666667 0.66666666666667 63.546 > 7 24 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 8 *25 O 0.66666666666667 0.33333333333333 0.70154094451509 15.999 > 9 26 O 0.66666666666667 0.33333333333333 0.20154094451509 15.999 > 10 27 O 0.66666666666667 0.33333333333333 0.96512572215158 15.999 > 11 28 O 0.66666666666667 0.33333333333333 0.46512572215158 15.999 > 12 29 O 0.33333333333333 0.66666666666667 0.03487427784842 15.999 > 9 30 O 0.33333333333333 0.66666666666667 0.53487427784842 15.999 > 10 31 O 0.33333333333333 0.66666666666667 0.29845905548491 15.999 > 11 32 O 0.33333333333333 0.66666666666667 0.79845905548491 15.999 > 12 33 O 0.00000000000000 0.00000000000000 0.36820761118175 15.999 > 9 34 O 0.00000000000000 0.00000000000000 0.86820761118175 15.999 > 10 35 O 0.00000000000000 0.00000000000000 0.63179238881825 15.999 > 11 36 O 0.00000000000000 0.00000000000000 0.13179238881825 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.325263467488078 0.000000000000000 0.000000000000000 b -6.662631733744040 11.540016674965392 0.000000000000000 c 0.000000000000000 0.000000000000000 13.556042109999998 Atomic positions (fractional): *1 Na 0.16666666666667 0.20349673953591 0.91666666666667 22.990 > 1 2 Na 0.66666666666667 0.20349673953591 0.91666666666667 22.990 > 1 3 Na 0.16666666666667 0.70349673953591 0.91666666666667 22.990 > 1 4 Na 0.66666666666667 0.70349673953591 0.91666666666667 22.990 > 1 5 Na 0.12983659379742 0.00000000000000 0.75000000000000 22.990 > 2 6 Na 0.62983659379742 0.00000000000000 0.75000000000000 22.990 > 2 7 Na 0.12983659379742 0.50000000000000 0.75000000000000 22.990 > 2 8 Na 0.62983659379742 0.50000000000000 0.75000000000000 22.990 > 2 9 Na 0.37016340620258 0.37016340620258 0.75000000000000 22.990 > 3 10 Na 0.87016340620258 0.37016340620258 0.75000000000000 22.990 > 3 11 Na 0.37016340620258 0.87016340620258 0.75000000000000 22.990 > 3 12 Na 0.87016340620258 0.87016340620258 0.75000000000000 22.990 > 3 13 Na 0.29650326046409 0.46316992713075 0.91666666666667 22.990 > 4 14 Na 0.79650326046409 0.46316992713075 0.91666666666667 22.990 > 4 15 Na 0.29650326046409 0.96316992713075 0.91666666666667 22.990 > 4 16 Na 0.79650326046409 0.96316992713075 0.91666666666667 22.990 > 4 17 Na 0.03683007286925 0.33333333333333 0.91666666666667 22.990 > 5 18 Na 0.53683007286925 0.33333333333333 0.91666666666667 22.990 > 5 19 Na 0.03683007286925 0.83333333333333 0.91666666666667 22.990 > 5 20 Na 0.53683007286925 0.83333333333333 0.91666666666667 22.990 > 5 21 Na 0.00000000000000 0.12983659379742 0.75000000000000 22.990 > 6 22 Na 0.50000000000000 0.12983659379742 0.75000000000000 22.990 > 6 23 Na 0.00000000000000 0.62983659379742 0.75000000000000 22.990 > 6 24 Na 0.50000000000000 0.62983659379742 0.75000000000000 22.990 > 6 25 Na 0.00000000000000 0.37016340620258 0.25000000000000 22.990 > 1 26 Na 0.50000000000000 0.37016340620258 0.25000000000000 22.990 > 1 27 Na 0.00000000000000 0.87016340620258 0.25000000000000 22.990 > 1 28 Na 0.50000000000000 0.87016340620258 0.25000000000000 22.990 > 1 29 Na 0.46316992713075 0.16666666666667 0.08333333333333 22.990 > 2 30 Na 0.96316992713075 0.16666666666667 0.08333333333333 22.990 > 2 31 Na 0.46316992713075 0.66666666666667 0.08333333333333 22.990 > 2 32 Na 0.96316992713075 0.66666666666667 0.08333333333333 22.990 > 2 33 Na 0.20349673953591 0.03683007286925 0.08333333333333 22.990 > 3 34 Na 0.70349673953591 0.03683007286925 0.08333333333333 22.990 > 3 35 Na 0.20349673953591 0.53683007286925 0.08333333333333 22.990 > 3 36 Na 0.70349673953591 0.53683007286925 0.08333333333333 22.990 > 3 37 Na 0.12983659379742 0.12983659379742 0.25000000000000 22.990 > 4 38 Na 0.62983659379742 0.12983659379742 0.25000000000000 22.990 > 4 39 Na 0.12983659379742 0.62983659379742 0.25000000000000 22.990 > 4 40 Na 0.62983659379742 0.62983659379742 0.25000000000000 22.990 > 4 41 Na 0.37016340620258 0.00000000000000 0.25000000000000 22.990 > 5 42 Na 0.87016340620258 0.00000000000000 0.25000000000000 22.990 > 5 43 Na 0.37016340620258 0.50000000000000 0.25000000000000 22.990 > 5 44 Na 0.87016340620258 0.50000000000000 0.25000000000000 22.990 > 5 45 Na 0.33333333333333 0.29650326046409 0.08333333333333 22.990 > 6 46 Na 0.83333333333333 0.29650326046409 0.08333333333333 22.990 > 6 47 Na 0.33333333333333 0.79650326046409 0.08333333333333 22.990 > 6 48 Na 0.83333333333333 0.79650326046409 0.08333333333333 22.990 > 6 49 Na 0.33333333333333 0.03683007286925 0.58333333333333 22.990 > 1 50 Na 0.83333333333333 0.03683007286925 0.58333333333333 22.990 > 1 51 Na 0.33333333333333 0.53683007286925 0.58333333333333 22.990 > 1 52 Na 0.83333333333333 0.53683007286925 0.58333333333333 22.990 > 1 53 Na 0.29650326046409 0.33333333333333 0.41666666666667 22.990 > 2 54 Na 0.79650326046409 0.33333333333333 0.41666666666667 22.990 > 2 55 Na 0.29650326046409 0.83333333333333 0.41666666666667 22.990 > 2 56 Na 0.79650326046409 0.83333333333333 0.41666666666667 22.990 > 2 57 Na 0.03683007286925 0.20349673953591 0.41666666666667 22.990 > 3 58 Na 0.53683007286925 0.20349673953591 0.41666666666667 22.990 > 3 59 Na 0.03683007286925 0.70349673953591 0.41666666666667 22.990 > 3 60 Na 0.53683007286925 0.70349673953591 0.41666666666667 22.990 > 3 61 Na 0.46316992713075 0.29650326046409 0.58333333333333 22.990 > 4 62 Na 0.96316992713075 0.29650326046409 0.58333333333333 22.990 > 4 63 Na 0.46316992713075 0.79650326046409 0.58333333333333 22.990 > 4 64 Na 0.96316992713075 0.79650326046409 0.58333333333333 22.990 > 4 65 Na 0.20349673953591 0.16666666666667 0.58333333333333 22.990 > 5 66 Na 0.70349673953591 0.16666666666667 0.58333333333333 22.990 > 5 67 Na 0.20349673953591 0.66666666666667 0.58333333333333 22.990 > 5 68 Na 0.70349673953591 0.66666666666667 0.58333333333333 22.990 > 5 69 Na 0.16666666666667 0.46316992713075 0.41666666666667 22.990 > 6 70 Na 0.66666666666667 0.46316992713075 0.41666666666667 22.990 > 6 71 Na 0.16666666666667 0.96316992713075 0.41666666666667 22.990 > 6 72 Na 0.66666666666667 0.96316992713075 0.41666666666667 22.990 > 6 *73 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 7 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 7 75 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 7 76 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 7 77 Cu 0.33333333333333 0.16666666666667 0.83333333333333 63.546 > 8 78 Cu 0.83333333333333 0.16666666666667 0.83333333333333 63.546 > 8 79 Cu 0.33333333333333 0.66666666666667 0.83333333333333 63.546 > 8 80 Cu 0.83333333333333 0.66666666666667 0.83333333333333 63.546 > 8 81 Cu 0.33333333333333 0.16666666666667 0.33333333333333 63.546 > 7 82 Cu 0.83333333333333 0.16666666666667 0.33333333333333 63.546 > 7 83 Cu 0.33333333333333 0.66666666666667 0.33333333333333 63.546 > 7 84 Cu 0.83333333333333 0.66666666666667 0.33333333333333 63.546 > 7 85 Cu 0.16666666666667 0.33333333333333 0.16666666666667 63.546 > 8 86 Cu 0.66666666666667 0.33333333333333 0.16666666666667 63.546 > 8 87 Cu 0.16666666666667 0.83333333333333 0.16666666666667 63.546 > 8 88 Cu 0.66666666666667 0.83333333333333 0.16666666666667 63.546 > 8 89 Cu 0.16666666666667 0.33333333333333 0.66666666666667 63.546 > 7 90 Cu 0.66666666666667 0.33333333333333 0.66666666666667 63.546 > 7 91 Cu 0.16666666666667 0.83333333333333 0.66666666666667 63.546 > 7 92 Cu 0.66666666666667 0.83333333333333 0.66666666666667 63.546 > 7 93 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 8 94 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 8 95 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 8 96 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 8 *97 O 0.33333333333333 0.16666666666667 0.70154094451509 15.999 > 9 98 O 0.83333333333333 0.16666666666667 0.70154094451509 15.999 > 9 99 O 0.33333333333333 0.66666666666667 0.70154094451509 15.999 > 9 100 O 0.83333333333333 0.66666666666667 0.70154094451509 15.999 > 9 101 O 0.33333333333333 0.16666666666667 0.20154094451509 15.999 > 10 102 O 0.83333333333333 0.16666666666667 0.20154094451509 15.999 > 10 103 O 0.33333333333333 0.66666666666667 0.20154094451509 15.999 > 10 104 O 0.83333333333333 0.66666666666667 0.20154094451509 15.999 > 10 105 O 0.33333333333333 0.16666666666667 0.96512572215158 15.999 > 11 106 O 0.83333333333333 0.16666666666667 0.96512572215158 15.999 > 11 107 O 0.33333333333333 0.66666666666667 0.96512572215158 15.999 > 11 108 O 0.83333333333333 0.66666666666667 0.96512572215158 15.999 > 11 109 O 0.33333333333333 0.16666666666667 0.46512572215158 15.999 > 12 110 O 0.83333333333333 0.16666666666667 0.46512572215158 15.999 > 12 111 O 0.33333333333333 0.66666666666667 0.46512572215158 15.999 > 12 112 O 0.83333333333333 0.66666666666667 0.46512572215158 15.999 > 12 113 O 0.16666666666667 0.33333333333333 0.03487427784842 15.999 > 9 114 O 0.66666666666667 0.33333333333333 0.03487427784842 15.999 > 9 115 O 0.16666666666667 0.83333333333333 0.03487427784842 15.999 > 9 116 O 0.66666666666667 0.83333333333333 0.03487427784842 15.999 > 9 117 O 0.16666666666667 0.33333333333333 0.53487427784842 15.999 > 10 118 O 0.66666666666667 0.33333333333333 0.53487427784842 15.999 > 10 119 O 0.16666666666667 0.83333333333333 0.53487427784842 15.999 > 10 120 O 0.66666666666667 0.83333333333333 0.53487427784842 15.999 > 10 121 O 0.16666666666667 0.33333333333333 0.29845905548491 15.999 > 11 122 O 0.66666666666667 0.33333333333333 0.29845905548491 15.999 > 11 123 O 0.16666666666667 0.83333333333333 0.29845905548491 15.999 > 11 124 O 0.66666666666667 0.83333333333333 0.29845905548491 15.999 > 11 125 O 0.16666666666667 0.33333333333333 0.79845905548491 15.999 > 12 126 O 0.66666666666667 0.33333333333333 0.79845905548491 15.999 > 12 127 O 0.16666666666667 0.83333333333333 0.79845905548491 15.999 > 12 128 O 0.66666666666667 0.83333333333333 0.79845905548491 15.999 > 12 129 O 0.00000000000000 0.00000000000000 0.36820761118175 15.999 > 9 130 O 0.50000000000000 0.00000000000000 0.36820761118175 15.999 > 9 131 O 0.00000000000000 0.50000000000000 0.36820761118175 15.999 > 9 132 O 0.50000000000000 0.50000000000000 0.36820761118175 15.999 > 9 133 O 0.00000000000000 0.00000000000000 0.86820761118175 15.999 > 10 134 O 0.50000000000000 0.00000000000000 0.86820761118175 15.999 > 10 135 O 0.00000000000000 0.50000000000000 0.86820761118175 15.999 > 10 136 O 0.50000000000000 0.50000000000000 0.86820761118175 15.999 > 10 137 O 0.00000000000000 0.00000000000000 0.63179238881825 15.999 > 11 138 O 0.50000000000000 0.00000000000000 0.63179238881825 15.999 > 11 139 O 0.00000000000000 0.50000000000000 0.63179238881825 15.999 > 11 140 O 0.50000000000000 0.50000000000000 0.63179238881825 15.999 > 11 141 O 0.00000000000000 0.00000000000000 0.13179238881825 15.999 > 12 142 O 0.50000000000000 0.00000000000000 0.13179238881825 15.999 > 12 143 O 0.00000000000000 0.50000000000000 0.13179238881825 15.999 > 12 144 O 0.50000000000000 0.50000000000000 0.13179238881825 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4719052 0.0000000 0.0000000 0.0000000 3.4719052 0.0000000 0.0000000 0.0000000 3.5561683 -------------------------- Born effective charges -------------------------- 1 Na 1.0448257 0.0040195 -0.0724477 0.0040195 1.0401844 -0.0418277 -0.0744438 -0.0429801 1.0068803 2 Na 1.0378638 0.0000000 -0.0000000 0.0000000 1.0471463 0.0836554 0.0000000 0.0859603 1.0068803 3 Na 1.0448257 -0.0040195 0.0724477 -0.0040195 1.0401844 -0.0418277 0.0744438 -0.0429801 1.0068803 4 Na 1.0448257 -0.0040195 0.0724477 -0.0040195 1.0401844 -0.0418277 0.0744438 -0.0429801 1.0068803 5 Na 1.0378638 0.0000000 -0.0000000 0.0000000 1.0471463 0.0836554 0.0000000 0.0859603 1.0068803 6 Na 1.0448257 0.0040195 -0.0724477 0.0040195 1.0401844 -0.0418277 -0.0744438 -0.0429801 1.0068803 7 Cu -0.5224303 0.0024835 -0.0000000 -0.0024835 -0.5224303 -0.0000000 0.0000000 0.0000000 1.6355448 8 Cu -0.5224303 -0.0024835 -0.0000000 0.0024835 -0.5224303 -0.0000000 0.0000000 0.0000000 1.6355448 9 O -1.3025424 -0.0010248 -0.0000000 0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 10 O -1.3025424 0.0010248 -0.0000000 -0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 11 O -1.3025424 -0.0010248 -0.0000000 0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 12 O -1.3025424 0.0010248 -0.0000000 -0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 ---------------------------------------------------------------------------- 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: 9936/9936 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 715 Number of blocks in projector: 376 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 338 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 105 Use standard eigh solver. Tree of FC basis block matrices: - (715, 704), data: False |-- (105, 102), data: True |-- (272, 270), data: True |-- (338, 332), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.022 Solver_block: 100 / 160 - Time: 0.824 Solver_block: 160 / 160 - Time: 0.530 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.383 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9936/9936 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 715 Number of blocks in projector: 376 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 338 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 105 Use standard eigh solver. Tree of FC basis block matrices: - (715, 704), data: False |-- (105, 102), data: True |-- (272, 270), data: True |-- (338, 332), 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 2026-01-09 03:43:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:43:30]------------------------- 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 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.331315866872023 1.923336112494230 4.518680703333328 b -3.331315866872016 1.923336112494230 4.518680703333328 c 0.000000000000004 -3.846672224988466 4.518680703333328 Atomic positions (fractional): 1 Na 0.25000000000000 0.99032681240516 0.50967318759484 22.990 2 Na 0.00967318759484 0.49032681240516 0.75000000000000 22.990 3 Na 0.49032681240516 0.75000000000000 0.00967318759484 22.990 4 Na 0.50967318759484 0.25000000000000 0.99032681240516 22.990 5 Na 0.99032681240516 0.50967318759485 0.25000000000000 22.990 6 Na 0.75000000000000 0.00967318759485 0.49032681240516 22.990 7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 9 O 0.36820761118175 0.36820761118176 0.36820761118175 15.999 10 O 0.86820761118175 0.86820761118175 0.86820761118175 15.999 11 O 0.63179238881825 0.63179238881825 0.63179238881825 15.999 12 O 0.13179238881825 0.13179238881825 0.13179238881825 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.325263467488078 0.000000000000000 0.000000000000000 b -6.662631733744040 11.540016674965392 0.000000000000000 c 0.000000000000000 0.000000000000000 13.556042109999998 Atomic positions (fractional): 1 Na 0.16666666666667 0.20349673953591 0.91666666666667 22.990 > 1 2 Na 0.66666666666667 0.20349673953591 0.91666666666667 22.990 > 1 3 Na 0.16666666666667 0.70349673953591 0.91666666666667 22.990 > 1 4 Na 0.66666666666667 0.70349673953591 0.91666666666667 22.990 > 1 5 Na 0.12983659379742 0.00000000000000 0.75000000000000 22.990 > 5 6 Na 0.62983659379742 0.00000000000000 0.75000000000000 22.990 > 5 7 Na 0.12983659379742 0.50000000000000 0.75000000000000 22.990 > 5 8 Na 0.62983659379742 0.50000000000000 0.75000000000000 22.990 > 5 9 Na 0.37016340620258 0.37016340620258 0.75000000000000 22.990 > 9 10 Na 0.87016340620258 0.37016340620258 0.75000000000000 22.990 > 9 11 Na 0.37016340620258 0.87016340620258 0.75000000000000 22.990 > 9 12 Na 0.87016340620258 0.87016340620258 0.75000000000000 22.990 > 9 13 Na 0.29650326046409 0.46316992713075 0.91666666666667 22.990 > 13 14 Na 0.79650326046409 0.46316992713075 0.91666666666667 22.990 > 13 15 Na 0.29650326046409 0.96316992713075 0.91666666666667 22.990 > 13 16 Na 0.79650326046409 0.96316992713075 0.91666666666667 22.990 > 13 17 Na 0.03683007286925 0.33333333333333 0.91666666666667 22.990 > 17 18 Na 0.53683007286925 0.33333333333333 0.91666666666667 22.990 > 17 19 Na 0.03683007286925 0.83333333333333 0.91666666666667 22.990 > 17 20 Na 0.53683007286925 0.83333333333333 0.91666666666667 22.990 > 17 21 Na 0.00000000000000 0.12983659379742 0.75000000000000 22.990 > 21 22 Na 0.50000000000000 0.12983659379742 0.75000000000000 22.990 > 21 23 Na 0.00000000000000 0.62983659379742 0.75000000000000 22.990 > 21 24 Na 0.50000000000000 0.62983659379742 0.75000000000000 22.990 > 21 25 Na 0.00000000000000 0.37016340620258 0.25000000000000 22.990 > 1 26 Na 0.50000000000000 0.37016340620258 0.25000000000000 22.990 > 1 27 Na 0.00000000000000 0.87016340620258 0.25000000000000 22.990 > 1 28 Na 0.50000000000000 0.87016340620258 0.25000000000000 22.990 > 1 29 Na 0.46316992713075 0.16666666666667 0.08333333333333 22.990 > 5 30 Na 0.96316992713075 0.16666666666667 0.08333333333333 22.990 > 5 31 Na 0.46316992713075 0.66666666666667 0.08333333333333 22.990 > 5 32 Na 0.96316992713075 0.66666666666667 0.08333333333333 22.990 > 5 33 Na 0.20349673953591 0.03683007286925 0.08333333333333 22.990 > 9 34 Na 0.70349673953591 0.03683007286925 0.08333333333333 22.990 > 9 35 Na 0.20349673953591 0.53683007286925 0.08333333333333 22.990 > 9 36 Na 0.70349673953591 0.53683007286925 0.08333333333333 22.990 > 9 37 Na 0.12983659379742 0.12983659379742 0.25000000000000 22.990 > 13 38 Na 0.62983659379742 0.12983659379742 0.25000000000000 22.990 > 13 39 Na 0.12983659379742 0.62983659379742 0.25000000000000 22.990 > 13 40 Na 0.62983659379742 0.62983659379742 0.25000000000000 22.990 > 13 41 Na 0.37016340620258 0.00000000000000 0.25000000000000 22.990 > 17 42 Na 0.87016340620258 0.00000000000000 0.25000000000000 22.990 > 17 43 Na 0.37016340620258 0.50000000000000 0.25000000000000 22.990 > 17 44 Na 0.87016340620258 0.50000000000000 0.25000000000000 22.990 > 17 45 Na 0.33333333333333 0.29650326046409 0.08333333333333 22.990 > 21 46 Na 0.83333333333333 0.29650326046409 0.08333333333333 22.990 > 21 47 Na 0.33333333333333 0.79650326046409 0.08333333333333 22.990 > 21 48 Na 0.83333333333333 0.79650326046409 0.08333333333333 22.990 > 21 49 Na 0.33333333333333 0.03683007286925 0.58333333333333 22.990 > 1 50 Na 0.83333333333333 0.03683007286925 0.58333333333333 22.990 > 1 51 Na 0.33333333333333 0.53683007286925 0.58333333333333 22.990 > 1 52 Na 0.83333333333333 0.53683007286925 0.58333333333333 22.990 > 1 53 Na 0.29650326046409 0.33333333333333 0.41666666666667 22.990 > 5 54 Na 0.79650326046409 0.33333333333333 0.41666666666667 22.990 > 5 55 Na 0.29650326046409 0.83333333333333 0.41666666666667 22.990 > 5 56 Na 0.79650326046409 0.83333333333333 0.41666666666667 22.990 > 5 57 Na 0.03683007286925 0.20349673953591 0.41666666666667 22.990 > 9 58 Na 0.53683007286925 0.20349673953591 0.41666666666667 22.990 > 9 59 Na 0.03683007286925 0.70349673953591 0.41666666666667 22.990 > 9 60 Na 0.53683007286925 0.70349673953591 0.41666666666667 22.990 > 9 61 Na 0.46316992713075 0.29650326046409 0.58333333333333 22.990 > 13 62 Na 0.96316992713075 0.29650326046409 0.58333333333333 22.990 > 13 63 Na 0.46316992713075 0.79650326046409 0.58333333333333 22.990 > 13 64 Na 0.96316992713075 0.79650326046409 0.58333333333333 22.990 > 13 65 Na 0.20349673953591 0.16666666666667 0.58333333333333 22.990 > 17 66 Na 0.70349673953591 0.16666666666667 0.58333333333333 22.990 > 17 67 Na 0.20349673953591 0.66666666666667 0.58333333333333 22.990 > 17 68 Na 0.70349673953591 0.66666666666667 0.58333333333333 22.990 > 17 69 Na 0.16666666666667 0.46316992713075 0.41666666666667 22.990 > 21 70 Na 0.66666666666667 0.46316992713075 0.41666666666667 22.990 > 21 71 Na 0.16666666666667 0.96316992713075 0.41666666666667 22.990 > 21 72 Na 0.66666666666667 0.96316992713075 0.41666666666667 22.990 > 21 73 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 73 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 73 75 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 73 76 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 73 77 Cu 0.33333333333333 0.16666666666667 0.83333333333333 63.546 > 77 78 Cu 0.83333333333333 0.16666666666667 0.83333333333333 63.546 > 77 79 Cu 0.33333333333333 0.66666666666667 0.83333333333333 63.546 > 77 80 Cu 0.83333333333333 0.66666666666667 0.83333333333333 63.546 > 77 81 Cu 0.33333333333333 0.16666666666667 0.33333333333333 63.546 > 73 82 Cu 0.83333333333333 0.16666666666667 0.33333333333333 63.546 > 73 83 Cu 0.33333333333333 0.66666666666667 0.33333333333333 63.546 > 73 84 Cu 0.83333333333333 0.66666666666667 0.33333333333333 63.546 > 73 85 Cu 0.16666666666667 0.33333333333333 0.16666666666667 63.546 > 77 86 Cu 0.66666666666667 0.33333333333333 0.16666666666667 63.546 > 77 87 Cu 0.16666666666667 0.83333333333333 0.16666666666667 63.546 > 77 88 Cu 0.66666666666667 0.83333333333333 0.16666666666667 63.546 > 77 89 Cu 0.16666666666667 0.33333333333333 0.66666666666667 63.546 > 73 90 Cu 0.66666666666667 0.33333333333333 0.66666666666667 63.546 > 73 91 Cu 0.16666666666667 0.83333333333333 0.66666666666667 63.546 > 73 92 Cu 0.66666666666667 0.83333333333333 0.66666666666667 63.546 > 73 93 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 77 94 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 77 95 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 77 96 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 77 97 O 0.33333333333333 0.16666666666667 0.70154094451509 15.999 > 97 98 O 0.83333333333333 0.16666666666667 0.70154094451509 15.999 > 97 99 O 0.33333333333333 0.66666666666667 0.70154094451509 15.999 > 97 100 O 0.83333333333333 0.66666666666667 0.70154094451509 15.999 > 97 101 O 0.33333333333333 0.16666666666667 0.20154094451509 15.999 > 101 102 O 0.83333333333333 0.16666666666667 0.20154094451509 15.999 > 101 103 O 0.33333333333333 0.66666666666667 0.20154094451509 15.999 > 101 104 O 0.83333333333333 0.66666666666667 0.20154094451509 15.999 > 101 105 O 0.33333333333333 0.16666666666667 0.96512572215158 15.999 > 105 106 O 0.83333333333333 0.16666666666667 0.96512572215158 15.999 > 105 107 O 0.33333333333333 0.66666666666667 0.96512572215158 15.999 > 105 108 O 0.83333333333333 0.66666666666667 0.96512572215158 15.999 > 105 109 O 0.33333333333333 0.16666666666667 0.46512572215158 15.999 > 109 110 O 0.83333333333333 0.16666666666667 0.46512572215158 15.999 > 109 111 O 0.33333333333333 0.66666666666667 0.46512572215158 15.999 > 109 112 O 0.83333333333333 0.66666666666667 0.46512572215158 15.999 > 109 113 O 0.16666666666667 0.33333333333333 0.03487427784842 15.999 > 97 114 O 0.66666666666667 0.33333333333333 0.03487427784842 15.999 > 97 115 O 0.16666666666667 0.83333333333333 0.03487427784842 15.999 > 97 116 O 0.66666666666667 0.83333333333333 0.03487427784842 15.999 > 97 117 O 0.16666666666667 0.33333333333333 0.53487427784842 15.999 > 101 118 O 0.66666666666667 0.33333333333333 0.53487427784842 15.999 > 101 119 O 0.16666666666667 0.83333333333333 0.53487427784842 15.999 > 101 120 O 0.66666666666667 0.83333333333333 0.53487427784842 15.999 > 101 121 O 0.16666666666667 0.33333333333333 0.29845905548491 15.999 > 105 122 O 0.66666666666667 0.33333333333333 0.29845905548491 15.999 > 105 123 O 0.16666666666667 0.83333333333333 0.29845905548491 15.999 > 105 124 O 0.66666666666667 0.83333333333333 0.29845905548491 15.999 > 105 125 O 0.16666666666667 0.33333333333333 0.79845905548491 15.999 > 109 126 O 0.66666666666667 0.33333333333333 0.79845905548491 15.999 > 109 127 O 0.16666666666667 0.83333333333333 0.79845905548491 15.999 > 109 128 O 0.66666666666667 0.83333333333333 0.79845905548491 15.999 > 109 129 O 0.00000000000000 0.00000000000000 0.36820761118175 15.999 > 97 130 O 0.50000000000000 0.00000000000000 0.36820761118175 15.999 > 97 131 O 0.00000000000000 0.50000000000000 0.36820761118175 15.999 > 97 132 O 0.50000000000000 0.50000000000000 0.36820761118175 15.999 > 97 133 O 0.00000000000000 0.00000000000000 0.86820761118175 15.999 > 101 134 O 0.50000000000000 0.00000000000000 0.86820761118175 15.999 > 101 135 O 0.00000000000000 0.50000000000000 0.86820761118175 15.999 > 101 136 O 0.50000000000000 0.50000000000000 0.86820761118175 15.999 > 101 137 O 0.00000000000000 0.00000000000000 0.63179238881825 15.999 > 105 138 O 0.50000000000000 0.00000000000000 0.63179238881825 15.999 > 105 139 O 0.00000000000000 0.50000000000000 0.63179238881825 15.999 > 105 140 O 0.50000000000000 0.50000000000000 0.63179238881825 15.999 > 105 141 O 0.00000000000000 0.00000000000000 0.13179238881825 15.999 > 109 142 O 0.50000000000000 0.00000000000000 0.13179238881825 15.999 > 109 143 O 0.00000000000000 0.50000000000000 0.13179238881825 15.999 > 109 144 O 0.50000000000000 0.50000000000000 0.13179238881825 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4719052 0.0000000 0.0000000 0.0000000 3.4719052 0.0000000 0.0000000 0.0000000 3.5561683 -------------------------- Born effective charges -------------------------- 1 Na 1.0448257 0.0040195 -0.0724477 0.0040195 1.0401844 -0.0418277 -0.0744438 -0.0429801 1.0068803 2 Na 1.0378638 0.0000000 -0.0000000 0.0000000 1.0471463 0.0836554 0.0000000 0.0859603 1.0068803 3 Na 1.0448257 -0.0040195 0.0724477 -0.0040195 1.0401844 -0.0418277 0.0744438 -0.0429801 1.0068803 4 Na 1.0448257 -0.0040195 0.0724477 -0.0040195 1.0401844 -0.0418277 0.0744438 -0.0429801 1.0068803 5 Na 1.0378638 0.0000000 -0.0000000 0.0000000 1.0471463 0.0836554 0.0000000 0.0859603 1.0068803 6 Na 1.0448257 0.0040195 -0.0724477 0.0040195 1.0401844 -0.0418277 -0.0744438 -0.0429801 1.0068803 7 Cu -0.5224303 0.0024835 -0.0000000 -0.0024835 -0.5224303 -0.0000000 0.0000000 0.0000000 1.6355448 8 Cu -0.5224303 -0.0024835 -0.0000000 0.0024835 -0.5224303 -0.0000000 0.0000000 0.0000000 1.6355448 9 O -1.3025424 -0.0010248 -0.0000000 0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 10 O -1.3025424 0.0010248 -0.0000000 -0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 11 O -1.3025424 -0.0010248 -0.0000000 0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 12 O -1.3025424 0.0010248 -0.0000000 -0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:43:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:43:44]------------------------- 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 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.331315866872023 1.923336112494230 4.518680703333328 b -3.331315866872016 1.923336112494230 4.518680703333328 c 0.000000000000004 -3.846672224988466 4.518680703333328 Atomic positions (fractional): 1 Na 0.25000000000000 0.99032681240516 0.50967318759484 22.990 2 Na 0.00967318759484 0.49032681240516 0.75000000000000 22.990 3 Na 0.49032681240516 0.75000000000000 0.00967318759484 22.990 4 Na 0.50967318759484 0.25000000000000 0.99032681240516 22.990 5 Na 0.99032681240516 0.50967318759485 0.25000000000000 22.990 6 Na 0.75000000000000 0.00967318759485 0.49032681240516 22.990 7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 9 O 0.36820761118175 0.36820761118176 0.36820761118175 15.999 10 O 0.86820761118175 0.86820761118175 0.86820761118175 15.999 11 O 0.63179238881825 0.63179238881825 0.63179238881825 15.999 12 O 0.13179238881825 0.13179238881825 0.13179238881825 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.325263467488078 0.000000000000000 0.000000000000000 b -6.662631733744040 11.540016674965392 0.000000000000000 c 0.000000000000000 0.000000000000000 13.556042109999998 Atomic positions (fractional): 1 Na 0.16666666666667 0.20349673953591 0.91666666666667 22.990 > 1 2 Na 0.66666666666667 0.20349673953591 0.91666666666667 22.990 > 1 3 Na 0.16666666666667 0.70349673953591 0.91666666666667 22.990 > 1 4 Na 0.66666666666667 0.70349673953591 0.91666666666667 22.990 > 1 5 Na 0.12983659379742 0.00000000000000 0.75000000000000 22.990 > 5 6 Na 0.62983659379742 0.00000000000000 0.75000000000000 22.990 > 5 7 Na 0.12983659379742 0.50000000000000 0.75000000000000 22.990 > 5 8 Na 0.62983659379742 0.50000000000000 0.75000000000000 22.990 > 5 9 Na 0.37016340620258 0.37016340620258 0.75000000000000 22.990 > 9 10 Na 0.87016340620258 0.37016340620258 0.75000000000000 22.990 > 9 11 Na 0.37016340620258 0.87016340620258 0.75000000000000 22.990 > 9 12 Na 0.87016340620258 0.87016340620258 0.75000000000000 22.990 > 9 13 Na 0.29650326046409 0.46316992713075 0.91666666666667 22.990 > 13 14 Na 0.79650326046409 0.46316992713075 0.91666666666667 22.990 > 13 15 Na 0.29650326046409 0.96316992713075 0.91666666666667 22.990 > 13 16 Na 0.79650326046409 0.96316992713075 0.91666666666667 22.990 > 13 17 Na 0.03683007286925 0.33333333333333 0.91666666666667 22.990 > 17 18 Na 0.53683007286925 0.33333333333333 0.91666666666667 22.990 > 17 19 Na 0.03683007286925 0.83333333333333 0.91666666666667 22.990 > 17 20 Na 0.53683007286925 0.83333333333333 0.91666666666667 22.990 > 17 21 Na 0.00000000000000 0.12983659379742 0.75000000000000 22.990 > 21 22 Na 0.50000000000000 0.12983659379742 0.75000000000000 22.990 > 21 23 Na 0.00000000000000 0.62983659379742 0.75000000000000 22.990 > 21 24 Na 0.50000000000000 0.62983659379742 0.75000000000000 22.990 > 21 25 Na 0.00000000000000 0.37016340620258 0.25000000000000 22.990 > 1 26 Na 0.50000000000000 0.37016340620258 0.25000000000000 22.990 > 1 27 Na 0.00000000000000 0.87016340620258 0.25000000000000 22.990 > 1 28 Na 0.50000000000000 0.87016340620258 0.25000000000000 22.990 > 1 29 Na 0.46316992713075 0.16666666666667 0.08333333333333 22.990 > 5 30 Na 0.96316992713075 0.16666666666667 0.08333333333333 22.990 > 5 31 Na 0.46316992713075 0.66666666666667 0.08333333333333 22.990 > 5 32 Na 0.96316992713075 0.66666666666667 0.08333333333333 22.990 > 5 33 Na 0.20349673953591 0.03683007286925 0.08333333333333 22.990 > 9 34 Na 0.70349673953591 0.03683007286925 0.08333333333333 22.990 > 9 35 Na 0.20349673953591 0.53683007286925 0.08333333333333 22.990 > 9 36 Na 0.70349673953591 0.53683007286925 0.08333333333333 22.990 > 9 37 Na 0.12983659379742 0.12983659379742 0.25000000000000 22.990 > 13 38 Na 0.62983659379742 0.12983659379742 0.25000000000000 22.990 > 13 39 Na 0.12983659379742 0.62983659379742 0.25000000000000 22.990 > 13 40 Na 0.62983659379742 0.62983659379742 0.25000000000000 22.990 > 13 41 Na 0.37016340620258 0.00000000000000 0.25000000000000 22.990 > 17 42 Na 0.87016340620258 0.00000000000000 0.25000000000000 22.990 > 17 43 Na 0.37016340620258 0.50000000000000 0.25000000000000 22.990 > 17 44 Na 0.87016340620258 0.50000000000000 0.25000000000000 22.990 > 17 45 Na 0.33333333333333 0.29650326046409 0.08333333333333 22.990 > 21 46 Na 0.83333333333333 0.29650326046409 0.08333333333333 22.990 > 21 47 Na 0.33333333333333 0.79650326046409 0.08333333333333 22.990 > 21 48 Na 0.83333333333333 0.79650326046409 0.08333333333333 22.990 > 21 49 Na 0.33333333333333 0.03683007286925 0.58333333333333 22.990 > 1 50 Na 0.83333333333333 0.03683007286925 0.58333333333333 22.990 > 1 51 Na 0.33333333333333 0.53683007286925 0.58333333333333 22.990 > 1 52 Na 0.83333333333333 0.53683007286925 0.58333333333333 22.990 > 1 53 Na 0.29650326046409 0.33333333333333 0.41666666666667 22.990 > 5 54 Na 0.79650326046409 0.33333333333333 0.41666666666667 22.990 > 5 55 Na 0.29650326046409 0.83333333333333 0.41666666666667 22.990 > 5 56 Na 0.79650326046409 0.83333333333333 0.41666666666667 22.990 > 5 57 Na 0.03683007286925 0.20349673953591 0.41666666666667 22.990 > 9 58 Na 0.53683007286925 0.20349673953591 0.41666666666667 22.990 > 9 59 Na 0.03683007286925 0.70349673953591 0.41666666666667 22.990 > 9 60 Na 0.53683007286925 0.70349673953591 0.41666666666667 22.990 > 9 61 Na 0.46316992713075 0.29650326046409 0.58333333333333 22.990 > 13 62 Na 0.96316992713075 0.29650326046409 0.58333333333333 22.990 > 13 63 Na 0.46316992713075 0.79650326046409 0.58333333333333 22.990 > 13 64 Na 0.96316992713075 0.79650326046409 0.58333333333333 22.990 > 13 65 Na 0.20349673953591 0.16666666666667 0.58333333333333 22.990 > 17 66 Na 0.70349673953591 0.16666666666667 0.58333333333333 22.990 > 17 67 Na 0.20349673953591 0.66666666666667 0.58333333333333 22.990 > 17 68 Na 0.70349673953591 0.66666666666667 0.58333333333333 22.990 > 17 69 Na 0.16666666666667 0.46316992713075 0.41666666666667 22.990 > 21 70 Na 0.66666666666667 0.46316992713075 0.41666666666667 22.990 > 21 71 Na 0.16666666666667 0.96316992713075 0.41666666666667 22.990 > 21 72 Na 0.66666666666667 0.96316992713075 0.41666666666667 22.990 > 21 73 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 73 74 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 73 75 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 73 76 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 73 77 Cu 0.33333333333333 0.16666666666667 0.83333333333333 63.546 > 77 78 Cu 0.83333333333333 0.16666666666667 0.83333333333333 63.546 > 77 79 Cu 0.33333333333333 0.66666666666667 0.83333333333333 63.546 > 77 80 Cu 0.83333333333333 0.66666666666667 0.83333333333333 63.546 > 77 81 Cu 0.33333333333333 0.16666666666667 0.33333333333333 63.546 > 73 82 Cu 0.83333333333333 0.16666666666667 0.33333333333333 63.546 > 73 83 Cu 0.33333333333333 0.66666666666667 0.33333333333333 63.546 > 73 84 Cu 0.83333333333333 0.66666666666667 0.33333333333333 63.546 > 73 85 Cu 0.16666666666667 0.33333333333333 0.16666666666667 63.546 > 77 86 Cu 0.66666666666667 0.33333333333333 0.16666666666667 63.546 > 77 87 Cu 0.16666666666667 0.83333333333333 0.16666666666667 63.546 > 77 88 Cu 0.66666666666667 0.83333333333333 0.16666666666667 63.546 > 77 89 Cu 0.16666666666667 0.33333333333333 0.66666666666667 63.546 > 73 90 Cu 0.66666666666667 0.33333333333333 0.66666666666667 63.546 > 73 91 Cu 0.16666666666667 0.83333333333333 0.66666666666667 63.546 > 73 92 Cu 0.66666666666667 0.83333333333333 0.66666666666667 63.546 > 73 93 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 77 94 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 77 95 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 77 96 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 77 97 O 0.33333333333333 0.16666666666667 0.70154094451509 15.999 > 97 98 O 0.83333333333333 0.16666666666667 0.70154094451509 15.999 > 97 99 O 0.33333333333333 0.66666666666667 0.70154094451509 15.999 > 97 100 O 0.83333333333333 0.66666666666667 0.70154094451509 15.999 > 97 101 O 0.33333333333333 0.16666666666667 0.20154094451509 15.999 > 101 102 O 0.83333333333333 0.16666666666667 0.20154094451509 15.999 > 101 103 O 0.33333333333333 0.66666666666667 0.20154094451509 15.999 > 101 104 O 0.83333333333333 0.66666666666667 0.20154094451509 15.999 > 101 105 O 0.33333333333333 0.16666666666667 0.96512572215158 15.999 > 105 106 O 0.83333333333333 0.16666666666667 0.96512572215158 15.999 > 105 107 O 0.33333333333333 0.66666666666667 0.96512572215158 15.999 > 105 108 O 0.83333333333333 0.66666666666667 0.96512572215158 15.999 > 105 109 O 0.33333333333333 0.16666666666667 0.46512572215158 15.999 > 109 110 O 0.83333333333333 0.16666666666667 0.46512572215158 15.999 > 109 111 O 0.33333333333333 0.66666666666667 0.46512572215158 15.999 > 109 112 O 0.83333333333333 0.66666666666667 0.46512572215158 15.999 > 109 113 O 0.16666666666667 0.33333333333333 0.03487427784842 15.999 > 97 114 O 0.66666666666667 0.33333333333333 0.03487427784842 15.999 > 97 115 O 0.16666666666667 0.83333333333333 0.03487427784842 15.999 > 97 116 O 0.66666666666667 0.83333333333333 0.03487427784842 15.999 > 97 117 O 0.16666666666667 0.33333333333333 0.53487427784842 15.999 > 101 118 O 0.66666666666667 0.33333333333333 0.53487427784842 15.999 > 101 119 O 0.16666666666667 0.83333333333333 0.53487427784842 15.999 > 101 120 O 0.66666666666667 0.83333333333333 0.53487427784842 15.999 > 101 121 O 0.16666666666667 0.33333333333333 0.29845905548491 15.999 > 105 122 O 0.66666666666667 0.33333333333333 0.29845905548491 15.999 > 105 123 O 0.16666666666667 0.83333333333333 0.29845905548491 15.999 > 105 124 O 0.66666666666667 0.83333333333333 0.29845905548491 15.999 > 105 125 O 0.16666666666667 0.33333333333333 0.79845905548491 15.999 > 109 126 O 0.66666666666667 0.33333333333333 0.79845905548491 15.999 > 109 127 O 0.16666666666667 0.83333333333333 0.79845905548491 15.999 > 109 128 O 0.66666666666667 0.83333333333333 0.79845905548491 15.999 > 109 129 O 0.00000000000000 0.00000000000000 0.36820761118175 15.999 > 97 130 O 0.50000000000000 0.00000000000000 0.36820761118175 15.999 > 97 131 O 0.00000000000000 0.50000000000000 0.36820761118175 15.999 > 97 132 O 0.50000000000000 0.50000000000000 0.36820761118175 15.999 > 97 133 O 0.00000000000000 0.00000000000000 0.86820761118175 15.999 > 101 134 O 0.50000000000000 0.00000000000000 0.86820761118175 15.999 > 101 135 O 0.00000000000000 0.50000000000000 0.86820761118175 15.999 > 101 136 O 0.50000000000000 0.50000000000000 0.86820761118175 15.999 > 101 137 O 0.00000000000000 0.00000000000000 0.63179238881825 15.999 > 105 138 O 0.50000000000000 0.00000000000000 0.63179238881825 15.999 > 105 139 O 0.00000000000000 0.50000000000000 0.63179238881825 15.999 > 105 140 O 0.50000000000000 0.50000000000000 0.63179238881825 15.999 > 105 141 O 0.00000000000000 0.00000000000000 0.13179238881825 15.999 > 109 142 O 0.50000000000000 0.00000000000000 0.13179238881825 15.999 > 109 143 O 0.00000000000000 0.50000000000000 0.13179238881825 15.999 > 109 144 O 0.50000000000000 0.50000000000000 0.13179238881825 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4719052 0.0000000 0.0000000 0.0000000 3.4719052 0.0000000 0.0000000 0.0000000 3.5561683 -------------------------- Born effective charges -------------------------- 1 Na 1.0448257 0.0040195 -0.0724477 0.0040195 1.0401844 -0.0418277 -0.0744438 -0.0429801 1.0068803 2 Na 1.0378638 0.0000000 -0.0000000 0.0000000 1.0471463 0.0836554 0.0000000 0.0859603 1.0068803 3 Na 1.0448257 -0.0040195 0.0724477 -0.0040195 1.0401844 -0.0418277 0.0744438 -0.0429801 1.0068803 4 Na 1.0448257 -0.0040195 0.0724477 -0.0040195 1.0401844 -0.0418277 0.0744438 -0.0429801 1.0068803 5 Na 1.0378638 0.0000000 -0.0000000 0.0000000 1.0471463 0.0836554 0.0000000 0.0859603 1.0068803 6 Na 1.0448257 0.0040195 -0.0724477 0.0040195 1.0401844 -0.0418277 -0.0744438 -0.0429801 1.0068803 7 Cu -0.5224303 0.0024835 -0.0000000 -0.0024835 -0.5224303 -0.0000000 0.0000000 0.0000000 1.6355448 8 Cu -0.5224303 -0.0024835 -0.0000000 0.0024835 -0.5224303 -0.0000000 0.0000000 0.0000000 1.6355448 9 O -1.3025424 -0.0010248 -0.0000000 0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 10 O -1.3025424 0.0010248 -0.0000000 -0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 11 O -1.3025424 -0.0010248 -0.0000000 0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 12 O -1.3025424 0.0010248 -0.0000000 -0.0010248 -1.3025424 -0.0000000 0.0000000 0.0000000 -2.3280929 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.74, Number of G-points: 289, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 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 2.910 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 7.230 ( 0.000 0.000 0.000) 0.000 7.452 ( 0.000 0.000 0.000) 0.000 7.452 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 7.968 ( 0.000 0.000 0.000) 0.000 7.968 ( 0.000 0.000 0.000) 0.000 18.387 ( 0.000 0.000 0.000) 0.000 18.930 ( 0.000 0.000 0.000) 0.000 19.359 ( 0.000 0.000 0.000) 0.000 20.354 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/85) ======================= q-point: ( 0.11 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 20.966 12.105 -3.088) 24.406 0.547 ( 12.045 6.954 33.512) 36.283 1.046 ( 35.331 20.399 29.588) 50.397 2.864 ( -2.471 -1.427 -4.259) 5.127 2.980 ( 1.759 1.015 -3.391) 3.952 3.230 ( -0.619 -0.357 13.107) 13.126 3.575 ( -16.719 -9.653 5.376) 20.040 3.674 ( -6.533 -3.772 1.346) 7.663 4.103 ( -7.877 -4.548 -4.770) 10.270 4.421 ( 11.701 6.756 5.009) 14.410 4.447 ( 7.850 4.532 -5.454) 10.579 5.026 ( -4.300 -2.483 2.569) 5.591 5.061 ( -0.440 -0.254 -0.428) 0.664 5.525 ( 9.487 5.477 -0.024) 10.955 5.815 ( -9.711 -5.606 -21.952) 24.650 5.921 ( 6.272 3.621 -1.788) 7.459 6.144 ( -9.167 -5.293 2.843) 10.960 6.261 ( -0.511 -0.295 -3.734) 3.780 6.392 ( -5.870 -3.389 14.636) 16.129 6.664 ( -7.149 -4.127 -1.025) 8.318 6.774 ( 8.375 4.835 -0.516) 9.684 6.886 ( 4.377 2.527 6.411) 8.164 6.959 ( -0.614 -0.355 -3.233) 3.310 7.176 ( -5.024 -2.900 -4.458) 7.316 7.221 ( -0.771 -0.445 -1.811) 2.018 7.334 ( -2.022 -1.168 -4.513) 5.081 7.473 ( 1.543 0.891 1.090) 2.089 7.511 ( 0.166 0.096 1.792) 1.802 7.828 ( -0.752 -0.434 0.635) 1.076 7.848 ( -0.196 -0.113 0.314) 0.387 8.084 ( 5.053 2.917 11.227) 12.653 9.697 ( 22.759 13.140 -72.247) 76.878 18.406 ( 0.300 0.173 3.734) 3.751 18.896 ( -0.957 -0.553 -4.942) 5.064 19.833 ( -29.992 -17.316 89.418) 95.890 20.346 ( 0.936 0.540 -4.526) 4.653 ======================= Grid point 2 (3/85) ======================= q-point: ( 0.22 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 20.613 11.901 -2.195) 23.902 1.081 ( 11.823 6.826 31.795) 34.602 2.032 ( 31.556 18.219 26.943) 45.317 2.745 ( -3.691 -2.131 -5.923) 7.297 2.969 ( -3.894 -2.248 -0.856) 4.578 3.125 ( -9.445 -5.453 3.058) 11.326 3.301 ( -11.555 -6.671 7.785) 15.448 3.821 ( -11.799 -6.812 -8.261) 15.933 3.853 ( 13.563 7.830 15.252) 21.861 4.514 ( 2.548 1.471 -6.345) 6.994 4.710 ( 8.807 5.085 4.258) 11.025 4.938 ( -5.627 -3.249 6.504) 9.193 5.032 ( -0.486 -0.281 -4.236) 4.273 5.349 ( -15.428 -8.908 -17.673) 25.094 5.743 ( 8.908 5.143 -2.129) 10.505 5.989 ( -5.684 -3.281 0.640) 6.594 6.063 ( 7.072 4.083 -5.625) 9.916 6.131 ( -3.070 -1.772 -16.196) 16.580 6.363 ( -5.076 -2.931 8.721) 10.508 6.569 ( -5.235 -3.022 14.288) 15.514 6.865 ( -3.325 -1.920 -15.837) 16.295 6.903 ( 4.473 2.583 -5.909) 7.849 6.960 ( -8.078 -4.664 -0.190) 9.329 7.042 ( 5.102 2.946 2.505) 6.402 7.185 ( -0.861 -0.497 1.017) 1.422 7.289 ( -2.418 -1.396 2.979) 4.083 7.523 ( 1.813 1.047 -3.189) 3.815 7.532 ( 2.452 1.416 1.355) 3.139 7.815 ( -1.247 -0.720 1.889) 2.375 7.850 ( -0.188 -0.109 1.060) 1.082 8.324 ( 6.374 3.680 14.545) 16.301 9.572 ( 7.197 4.155 -39.264) 40.134 18.458 ( 0.427 0.246 6.802) 6.819 18.822 ( -0.572 -0.330 -8.024) 8.051 19.915 ( -13.068 -7.545 46.661) 49.040 20.319 ( 1.647 0.951 -9.201) 9.396 ======================= Grid point 3 (4/85) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 19.874 11.474 -1.487) 22.996 1.588 ( 11.092 6.404 28.809) 31.528 2.616 ( -9.634 -5.562 -0.531) 11.137 2.639 ( -1.255 -0.725 -7.315) 7.457 2.882 ( 10.026 5.789 14.752) 18.752 3.154 ( 8.052 4.649 13.145) 16.101 3.201 ( -4.022 -2.322 9.762) 10.811 3.487 ( -10.355 -5.979 -9.053) 14.998 4.319 ( 13.254 7.652 8.262) 17.392 4.463 ( -1.819 -1.050 -7.992) 8.263 4.640 ( -10.673 -6.162 -6.291) 13.837 4.929 ( -1.026 -0.592 0.734) 1.394 4.963 ( -1.398 -0.807 -8.114) 8.272 5.137 ( 3.827 2.210 13.054) 13.782 5.806 ( -1.419 -0.819 -13.687) 13.785 5.876 ( -3.634 -2.098 -9.746) 10.611 5.907 ( -2.431 -1.404 1.719) 3.292 6.168 ( 5.697 3.289 -9.585) 11.625 6.316 ( -5.265 -3.040 8.170) 10.184 6.515 ( -12.341 -7.125 -16.720) 21.969 6.629 ( -3.421 -1.975 20.128) 20.512 6.899 ( 2.765 1.596 -13.137) 13.519 6.902 ( 0.133 0.077 0.468) 0.493 7.055 ( -0.594 -0.343 -5.482) 5.525 7.266 ( 1.871 1.080 8.456) 8.728 7.286 ( 0.041 0.024 3.455) 3.456 7.542 ( 2.845 1.643 -4.516) 5.585 7.588 ( 1.550 0.895 0.930) 2.017 7.807 ( -1.053 -0.608 2.535) 2.812 7.852 ( -0.650 -0.376 1.254) 1.462 8.593 ( 6.454 3.726 16.015) 17.664 9.379 ( 0.555 0.321 -28.360) 28.367 18.531 ( 0.226 0.130 8.786) 8.790 18.747 ( 0.252 0.146 -9.378) 9.382 20.010 ( -7.580 -4.376 32.124) 33.295 20.267 ( 2.261 1.305 -13.990) 14.232 ======================= Grid point 4 (5/85) ======================= q-point: ( 0.44 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 18.449 10.651 -1.455) 21.352 1.976 ( 0.293 0.169 16.950) 16.953 2.320 ( -8.586 -4.957 7.546) 12.459 2.495 ( -4.390 -2.534 -16.088) 16.868 3.040 ( 3.225 1.862 0.921) 3.836 3.149 ( -6.498 -3.752 -0.025) 7.504 3.420 ( 7.754 4.477 6.528) 11.080 3.566 ( 3.508 2.025 14.625) 15.176 4.164 ( -3.436 -1.983 -10.831) 11.535 4.297 ( -6.608 -3.815 -9.580) 12.247 4.713 ( 3.489 2.014 6.059) 7.276 4.839 ( -2.795 -1.613 -9.246) 9.793 5.163 ( 13.379 7.724 18.944) 24.445 5.386 ( 6.700 3.868 14.262) 16.225 5.555 ( -7.031 -4.059 -15.947) 17.894 5.688 ( -9.180 -5.300 -12.028) 16.032 5.922 ( 1.535 0.887 5.651) 5.923 6.097 ( -7.206 -4.161 -12.888) 15.341 6.234 ( 3.425 1.977 -9.790) 10.559 6.267 ( -5.263 -3.039 8.622) 10.548 6.729 ( -3.244 -1.873 21.337) 21.663 6.827 ( 3.139 1.812 -19.546) 19.880 6.935 ( 1.397 0.807 2.381) 2.876 6.992 ( -1.454 -0.839 -3.517) 3.898 7.327 ( 2.186 1.262 -1.534) 2.954 7.335 ( -1.107 -0.639 6.197) 6.327 7.578 ( 2.939 1.697 -2.814) 4.409 7.608 ( -0.737 -0.426 1.104) 1.394 7.813 ( 0.246 0.142 1.552) 1.578 7.838 ( -1.154 -0.667 0.254) 1.357 8.870 ( 5.590 3.227 18.443) 19.540 9.138 ( -3.367 -1.944 -22.379) 22.714 18.607 ( -0.236 -0.137 9.687) 9.691 18.678 ( 0.550 0.318 -9.817) 9.837 20.103 ( -4.827 -2.787 24.357) 24.986 20.192 ( 3.193 1.843 -18.869) 19.226 ======================= Grid point 10 (6/85) ======================= q-point: ( 0.11 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -0.000 33.796 5.036) 34.169 0.762 ( -0.000 23.455 19.116) 30.258 1.277 ( -0.000 13.367 59.514) 60.996 2.883 ( 0.000 -0.059 -7.596) 7.597 3.052 ( -0.000 3.721 10.250) 10.905 3.299 ( -0.000 -1.431 12.500) 12.582 3.507 ( 0.000 -20.192 0.057) 20.192 3.745 ( -0.000 -11.079 6.922) 13.064 4.029 ( 0.000 -10.417 -12.357) 16.162 4.352 ( -0.000 11.860 -0.325) 11.865 4.532 ( -0.000 14.183 2.966) 14.490 5.024 ( -0.000 -6.729 1.691) 6.939 5.099 ( -0.000 -1.682 3.333) 3.734 5.519 ( -0.000 9.546 -1.442) 9.655 5.644 ( 0.000 -0.394 -17.089) 17.094 5.828 ( 0.000 -0.001 -11.162) 11.162 6.177 ( 0.000 -5.412 -4.496) 7.036 6.324 ( 0.000 3.759 -2.594) 4.567 6.451 ( 0.000 -16.860 1.154) 16.899 6.712 ( -0.000 -3.127 5.871) 6.651 6.782 ( -0.000 -3.381 3.757) 5.054 6.803 ( -0.000 4.528 3.353) 5.634 6.937 ( 0.000 -0.308 -2.651) 2.669 7.092 ( 0.000 -1.340 -9.961) 10.051 7.167 ( 0.000 -4.136 -6.387) 7.610 7.321 ( 0.000 0.923 -5.003) 5.087 7.404 ( 0.000 -1.134 -0.312) 1.176 7.576 ( -0.000 0.544 7.444) 7.464 7.847 ( 0.000 -0.772 0.108) 0.779 8.005 ( -0.000 -1.419 5.284) 5.472 8.102 ( -0.000 6.941 14.838) 16.381 9.129 ( 0.000 50.345 -64.668) 81.955 18.451 ( -0.000 0.169 7.393) 7.395 18.866 ( 0.000 -3.384 -3.001) 4.522 20.291 ( 0.000 1.073 -8.808) 8.873 20.528 ( -0.000 -58.465 72.410) 93.066 ======================= Grid point 11 (7/85) ======================= q-point: ( 0.22 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -4.453 28.027 8.717) 29.687 1.295 ( 8.311 18.122 23.301) 30.666 2.055 ( 19.501 15.564 44.497) 51.015 2.764 ( -4.651 -2.966 -5.842) 8.035 3.097 ( -3.287 1.528 8.631) 9.361 3.144 ( -10.972 -14.983 2.635) 18.757 3.523 ( -10.940 -6.423 7.121) 14.548 3.686 ( 10.620 -1.952 4.664) 11.762 3.911 ( 4.898 -2.234 -5.567) 7.744 4.399 ( -2.373 3.263 1.389) 4.267 4.741 ( 3.340 8.301 2.611) 9.321 4.957 ( 1.848 -4.862 2.439) 5.744 5.043 ( -5.234 -6.485 -3.898) 9.200 5.371 ( -9.303 -3.097 -13.220) 16.460 5.692 ( 4.017 11.764 -1.829) 12.565 5.839 ( 7.756 -2.067 -5.676) 9.831 6.042 ( -4.261 -1.933 -17.769) 18.375 6.108 ( -6.673 -3.373 -0.434) 7.490 6.424 ( 2.311 -2.619 -2.274) 4.168 6.714 ( 0.582 -4.770 0.220) 4.810 6.751 ( -4.877 0.323 -2.602) 5.537 6.805 ( 0.593 -2.637 -1.640) 3.162 6.954 ( 1.997 -6.432 -4.305) 7.994 7.014 ( -0.847 -1.482 -7.044) 7.248 7.135 ( 5.406 2.039 2.392) 6.254 7.327 ( 0.379 1.041 1.541) 1.898 7.397 ( 1.244 -1.859 -0.966) 2.436 7.635 ( -1.272 3.229 5.591) 6.581 7.840 ( 0.263 -1.313 -0.021) 1.339 7.951 ( -6.802 0.284 7.290) 9.975 8.366 ( 6.862 4.416 13.688) 15.936 9.172 ( 9.367 22.980 -43.862) 50.395 18.527 ( 0.066 -0.027 10.375) 10.375 18.786 ( -1.813 -2.837 -4.355) 5.504 20.220 ( 0.650 1.435 -12.996) 13.091 20.417 ( -14.423 -25.283 45.326) 53.868 ======================= Grid point 12 (8/85) ======================= q-point: ( 0.33 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 4.122 20.945 7.934) 22.773 1.770 ( 7.109 12.676 24.615) 28.586 2.584 ( -3.578 -5.769 -5.637) 8.824 2.759 ( -2.882 4.109 14.695) 15.529 2.893 ( 4.283 -7.034 10.217) 13.123 3.206 ( 4.994 6.676 16.366) 18.368 3.362 ( -5.095 -2.120 4.109) 6.880 3.577 ( -11.506 0.100 -5.441) 12.728 4.256 ( 14.352 8.727 9.773) 19.434 4.366 ( -1.029 -5.181 -0.577) 5.314 4.673 ( -12.394 -9.882 -15.375) 22.083 4.780 ( 3.445 -8.811 1.008) 9.514 5.031 ( -0.676 3.958 -4.655) 6.147 5.254 ( -0.698 2.715 13.317) 13.609 5.710 ( -3.704 -3.340 -13.728) 14.606 5.848 ( 0.964 4.951 -4.535) 6.782 5.908 ( 1.477 -1.723 -2.820) 3.620 6.067 ( 2.096 3.816 -6.903) 8.161 6.408 ( -1.041 -1.004 -0.406) 1.502 6.491 ( -8.356 -4.700 -17.253) 19.738 6.708 ( 1.385 -3.457 -13.259) 13.773 6.742 ( -1.221 -0.848 1.852) 2.375 6.905 ( 2.358 -7.977 5.829) 10.157 6.959 ( 1.375 -2.518 -5.226) 5.962 7.283 ( 2.508 1.268 7.530) 8.037 7.360 ( 0.586 3.686 1.047) 3.876 7.428 ( 3.912 -0.047 0.794) 3.992 7.673 ( -3.143 3.943 3.002) 5.868 7.824 ( -0.013 -2.670 0.352) 2.693 7.918 ( -4.206 -0.630 7.073) 8.254 8.639 ( 7.584 4.550 13.531) 16.165 9.126 ( 3.728 10.482 -32.396) 34.253 18.618 ( -0.245 -0.358 12.344) 12.351 18.695 ( -1.588 -1.329 -5.504) 5.881 20.126 ( 1.032 1.567 -17.022) 17.125 20.353 ( -9.939 -11.425 30.663) 34.198 ======================= Grid point 13 (9/85) ======================= q-point: ( 0.44 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 9.317 14.379 6.626) 18.370 2.103 ( -0.047 -2.828 11.014) 11.371 2.400 ( -2.271 -1.998 3.975) 4.995 2.556 ( -13.321 -1.062 -4.415) 14.074 3.027 ( 2.370 2.246 -0.400) 3.289 3.339 ( -6.536 3.857 -2.363) 7.948 3.434 ( -2.914 5.036 13.049) 14.287 3.664 ( 5.119 3.759 19.278) 20.297 4.101 ( -5.905 -5.570 -11.924) 14.424 4.283 ( -5.129 -5.720 -3.719) 8.535 4.651 ( 7.834 -2.685 5.262) 9.812 4.789 ( 0.258 -1.441 -6.115) 6.288 5.093 ( 12.916 -0.696 9.909) 16.294 5.449 ( 2.078 1.527 13.756) 13.996 5.523 ( -3.014 0.697 -10.174) 10.634 5.721 ( -9.799 -2.426 -8.675) 13.310 5.967 ( 2.734 2.940 3.215) 5.144 6.072 ( -0.300 2.248 -9.140) 9.417 6.161 ( -5.927 -0.364 -10.799) 12.324 6.382 ( -3.320 -1.908 4.639) 6.015 6.582 ( 3.707 -0.845 -21.507) 21.840 6.760 ( 5.047 -0.842 -4.164) 6.597 6.897 ( 3.792 -4.931 -4.983) 7.970 6.954 ( 0.031 -6.000 9.379) 11.134 7.346 ( -1.059 2.238 4.043) 4.741 7.436 ( 0.647 2.210 3.927) 4.553 7.520 ( 3.180 2.709 2.375) 4.805 7.648 ( -4.473 1.766 0.102) 4.810 7.801 ( 0.708 -3.495 0.453) 3.595 7.903 ( -3.487 -0.765 5.748) 6.766 8.929 ( 8.015 4.665 11.633) 14.877 8.984 ( -0.784 4.529 -22.356) 22.823 18.618 ( -1.081 -0.387 -6.081) 6.188 18.709 ( -0.943 -0.730 13.346) 13.399 20.006 ( 1.432 1.554 -20.704) 20.812 20.352 ( -6.443 -5.713 21.882) 23.515 ======================= Grid point 14 (10/85) ======================= q-point: (-0.44 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -7.397 -10.175 -10.470) 16.367 1.970 ( 2.445 2.279 6.268) 7.104 2.265 ( -10.847 2.789 -7.574) 13.520 2.601 ( 3.302 4.435 14.821) 15.818 3.080 ( 1.383 4.535 -6.082) 7.712 3.265 ( -9.002 7.248 10.086) 15.339 3.453 ( -9.834 -4.507 -11.186) 15.561 3.544 ( -6.597 2.284 -4.707) 8.420 4.176 ( 3.158 -3.775 6.884) 8.462 4.269 ( 10.140 -0.030 13.804) 17.128 4.657 ( -0.610 -4.668 -5.072) 6.920 4.836 ( 7.504 -1.237 8.357) 11.300 5.152 ( -14.510 -9.723 -17.320) 24.598 5.333 ( -1.492 -3.562 -6.027) 7.159 5.612 ( 10.130 8.131 7.531) 15.014 5.674 ( 2.168 0.481 10.693) 10.921 5.976 ( -4.546 4.194 -0.607) 6.215 6.115 ( 6.739 3.314 -0.552) 7.530 6.166 ( 3.718 6.245 2.148) 7.579 6.352 ( -3.324 -2.421 8.564) 9.500 6.480 ( 5.004 3.069 -23.074) 23.808 6.788 ( 6.906 -5.070 -7.900) 11.653 6.909 ( 4.728 -1.377 -0.941) 5.013 6.958 ( 0.640 -6.384 4.584) 7.885 7.368 ( -3.002 2.950 2.417) 4.853 7.453 ( -6.228 1.539 5.286) 8.313 7.547 ( -0.938 -2.553 -3.438) 4.384 7.628 ( 0.573 2.225 2.701) 3.546 7.795 ( 1.759 -1.930 -0.519) 2.662 7.881 ( -3.605 -0.422 5.337) 6.454 8.774 ( -4.115 0.784 -20.225) 20.654 9.238 ( 7.873 4.524 16.068) 18.456 18.549 ( -0.997 -0.171 -6.055) 6.139 18.789 ( -1.736 -0.991 13.751) 13.896 19.866 ( 1.989 1.454 -24.085) 24.211 20.377 ( -4.351 -2.827 15.572) 16.414 ======================= Grid point 15 (11/85) ======================= q-point: (-0.33 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -11.975 -12.009 -15.447) 22.940 1.767 ( -22.277 2.137 -3.155) 22.600 2.416 ( 15.247 3.121 3.415) 15.933 2.721 ( -1.840 1.449 6.435) 6.848 2.992 ( -7.762 -2.558 -6.711) 10.575 3.136 ( -17.154 -5.840 -15.784) 24.031 3.270 ( -9.115 7.806 6.112) 13.468 3.458 ( 8.027 10.021 2.964) 13.177 4.346 ( 9.088 -7.103 5.712) 12.871 4.420 ( -14.984 -11.475 -13.473) 23.189 4.583 ( 10.138 5.914 7.170) 13.754 4.788 ( 3.653 -8.041 1.684) 8.991 5.018 ( 7.193 3.049 3.257) 8.464 5.206 ( -9.074 3.763 -1.792) 9.985 5.778 ( 5.408 -4.316 2.682) 7.421 5.913 ( 5.274 5.168 7.206) 10.317 5.964 ( -1.551 1.724 7.174) 7.539 6.165 ( 4.741 0.399 -6.292) 7.888 6.338 ( -2.972 7.892 1.010) 8.493 6.427 ( 3.943 2.328 -12.180) 13.012 6.505 ( 10.934 5.867 13.786) 18.548 6.783 ( 7.179 -6.464 -7.196) 12.046 6.939 ( 1.840 -4.877 0.478) 5.235 6.988 ( 6.150 -1.834 0.563) 6.442 7.299 ( -8.411 1.301 -2.050) 8.754 7.367 ( -6.573 2.819 -0.555) 7.174 7.498 ( 1.414 -6.481 0.866) 6.690 7.661 ( -2.227 2.568 1.594) 3.754 7.808 ( 1.903 -0.863 -1.225) 2.422 7.875 ( -3.162 0.940 7.165) 7.888 8.534 ( -5.986 -1.378 -16.632) 17.730 9.538 ( 6.733 3.616 17.285) 18.899 18.483 ( -1.102 -0.240 -5.168) 5.289 18.859 ( -2.195 -0.984 13.893) 14.100 19.705 ( 2.375 1.171 -27.283) 27.411 20.400 ( -3.221 -1.307 10.093) 10.675 ======================= Grid point 16 (12/85) ======================= q-point: (-0.22 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -14.034 -7.921 -15.376) 22.274 1.378 ( -26.001 3.903 0.519) 26.297 2.304 ( -36.666 -10.134 -11.964) 39.877 2.690 ( 13.617 -0.773 1.438) 13.715 2.874 ( 6.084 4.842 3.970) 8.730 3.039 ( 5.200 -1.441 -3.513) 6.439 3.297 ( -5.616 10.859 8.150) 14.693 3.681 ( 2.980 -1.756 -5.600) 6.582 3.941 ( -7.430 -0.146 -10.459) 12.830 4.414 ( 5.162 -11.419 3.148) 12.921 4.737 ( 6.685 0.151 -0.735) 6.727 4.881 ( -1.298 0.129 -3.175) 3.432 5.102 ( -3.964 2.578 4.884) 6.798 5.339 ( 13.639 10.037 13.790) 21.839 5.804 ( 5.680 -7.928 -5.314) 11.107 5.879 ( -5.651 -1.011 2.171) 6.137 6.134 ( 1.471 1.829 -0.598) 2.422 6.209 ( 3.271 -0.379 4.232) 5.362 6.332 ( -4.977 5.051 0.490) 7.108 6.464 ( 4.822 7.019 -1.607) 8.666 6.764 ( 7.339 -7.656 -7.780) 13.153 6.866 ( 10.493 3.075 8.303) 13.730 6.944 ( 1.611 -3.373 2.739) 4.634 7.083 ( 6.617 -1.534 0.469) 6.809 7.151 ( -7.332 2.371 -2.123) 7.993 7.283 ( -3.316 2.299 -4.517) 6.057 7.472 ( 0.949 -4.770 1.083) 4.983 7.626 ( -4.881 1.237 0.402) 5.051 7.818 ( 1.575 -0.545 -1.297) 2.112 7.908 ( -3.178 2.355 8.623) 9.487 8.285 ( -6.790 -2.322 -13.061) 14.902 9.808 ( 5.646 2.198 16.025) 17.132 18.427 ( -1.024 -0.199 -3.129) 3.298 18.926 ( -2.191 -0.653 12.861) 13.062 19.519 ( 1.683 0.532 -27.750) 27.806 20.405 ( -2.559 -0.525 4.895) 5.548 ======================= Grid point 17 (13/85) ======================= q-point: (-0.11 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -16.568 -0.000 0.000) 16.568 0.969 ( -27.593 -0.000 0.000) 27.593 1.497 ( -43.492 -0.000 0.000) 43.492 2.874 ( 4.653 0.000 -0.000) 4.653 3.030 ( 6.845 0.000 -0.000) 6.845 3.122 ( 2.666 0.000 -0.000) 2.666 3.374 ( 1.664 0.000 -0.000) 1.664 3.509 ( 6.374 0.000 -0.000) 6.374 4.055 ( 8.128 0.000 -0.000) 8.128 4.385 ( -1.183 -0.000 0.000) 1.183 4.713 ( -13.623 -0.000 0.000) 13.623 4.872 ( 8.846 0.000 -0.000) 8.846 5.116 ( -0.788 -0.000 0.000) 0.788 5.679 ( -6.319 -0.000 0.000) 6.319 5.793 ( 6.972 0.000 -0.000) 6.972 5.814 ( 9.480 0.000 -0.000) 9.480 6.112 ( -1.458 -0.000 0.000) 1.458 6.266 ( 1.972 0.000 -0.000) 1.972 6.301 ( -1.017 -0.000 0.000) 1.017 6.669 ( 5.811 0.000 -0.000) 5.811 6.725 ( 4.402 0.000 -0.000) 4.402 6.908 ( -7.240 -0.000 0.000) 7.240 6.974 ( 0.826 0.000 -0.000) 0.826 7.160 ( 2.342 0.000 -0.000) 2.342 7.174 ( 3.997 0.000 -0.000) 3.997 7.282 ( 6.342 0.000 -0.000) 6.342 7.456 ( -0.307 -0.000 0.000) 0.307 7.546 ( -4.790 -0.000 0.000) 4.790 7.833 ( 1.040 0.000 -0.000) 1.040 7.919 ( -3.393 -0.000 0.000) 3.393 8.087 ( -6.357 -0.000 0.000) 6.357 10.000 ( 5.342 0.000 -0.000) 5.342 18.398 ( -0.700 -0.000 0.000) 0.700 18.959 ( -1.656 -0.000 0.000) 1.656 19.372 ( -0.760 -0.000 0.000) 0.760 20.386 ( -1.861 -0.000 0.000) 1.861 ======================= Grid point 20 (14/85) ======================= q-point: ( 0.22 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -0.000 29.400 5.995) 30.005 1.527 ( -0.000 22.233 20.215) 30.049 2.401 ( -0.000 9.443 44.397) 45.390 2.730 ( 0.000 -2.824 -1.107) 3.033 2.942 ( 0.000 -22.199 -0.519) 22.205 3.535 ( -0.000 4.357 10.790) 11.637 3.541 ( -0.000 1.093 2.499) 2.728 3.582 ( 0.000 -0.957 -3.492) 3.620 3.709 ( -0.000 -8.290 13.425) 15.778 4.581 ( -0.000 9.966 0.133) 9.967 4.787 ( -0.000 6.363 -0.064) 6.364 4.829 ( 0.000 -13.053 -0.767) 13.076 4.979 ( 0.000 -8.242 -9.737) 12.757 5.373 ( 0.000 -0.195 -1.500) 1.512 5.709 ( 0.000 1.066 -6.267) 6.357 5.789 ( -0.000 14.767 -1.861) 14.884 5.906 ( 0.000 -2.271 -17.035) 17.186 6.104 ( 0.000 -16.637 1.033) 16.669 6.269 ( 0.000 5.313 -14.841) 15.763 6.660 ( 0.000 -4.851 -9.789) 10.925 6.717 ( 0.000 -3.082 -6.834) 7.497 6.755 ( 0.000 -3.507 -1.187) 3.702 6.879 ( 0.000 -9.034 -3.799) 9.800 6.924 ( 0.000 0.483 -2.227) 2.279 7.164 ( -0.000 7.601 4.137) 8.654 7.363 ( -0.000 2.856 3.805) 4.758 7.401 ( -0.000 -1.835 4.745) 5.087 7.694 ( -0.000 -1.323 4.513) 4.703 7.835 ( -0.000 -0.373 2.384) 2.413 8.056 ( -0.000 -2.530 4.966) 5.573 8.456 ( -0.000 6.052 12.004) 13.443 9.020 ( 0.000 24.213 -35.409) 42.896 18.622 ( -0.000 -0.546 13.330) 13.342 18.738 ( 0.000 -3.308 -3.718) 4.976 20.110 ( 0.000 1.839 -16.434) 16.537 20.595 ( -0.000 -24.866 33.158) 41.446 ======================= Grid point 21 (15/85) ======================= q-point: ( 0.33 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -8.681 24.973 9.553) 28.112 1.969 ( 5.232 13.961 18.453) 23.723 2.550 ( -3.729 -2.713 -6.345) 7.844 2.744 ( 2.461 -14.291 -2.801) 14.769 3.014 ( 5.657 5.236 37.550) 38.333 3.296 ( -3.707 -4.975 -12.064) 13.566 3.513 ( -8.124 9.419 15.627) 19.973 3.691 ( -2.090 -4.215 11.534) 12.457 4.120 ( 19.672 7.289 13.503) 24.949 4.514 ( -11.386 1.887 -3.696) 12.119 4.614 ( -9.056 -10.876 -7.052) 15.812 4.681 ( -2.576 -8.417 -7.422) 11.514 4.970 ( 5.532 1.166 -4.911) 7.489 5.400 ( -0.987 2.011 12.336) 12.538 5.618 ( -2.065 -2.447 -14.865) 15.206 5.827 ( 3.081 3.385 -2.340) 5.141 5.885 ( -1.066 3.894 -3.224) 5.166 5.986 ( 2.840 -4.325 -2.464) 5.731 6.256 ( 7.163 1.622 -17.100) 18.611 6.446 ( -6.453 -2.034 -15.505) 16.917 6.631 ( -1.059 -5.954 -5.793) 8.374 6.702 ( 2.121 -5.007 -6.913) 8.795 6.757 ( -0.325 -6.374 -1.801) 6.632 6.927 ( -0.170 -0.143 0.448) 0.500 7.303 ( 4.980 6.660 -0.463) 8.329 7.416 ( -2.320 -0.064 8.715) 9.019 7.445 ( 0.449 2.123 7.050) 7.376 7.704 ( 1.795 -4.666 2.081) 5.416 7.857 ( -2.292 1.587 4.300) 5.125 8.028 ( -3.804 -2.530 4.923) 6.716 8.657 ( 6.333 5.037 9.558) 12.523 8.973 ( 0.743 16.443 -27.897) 32.390 18.669 ( -1.365 -2.011 -3.535) 4.290 18.730 ( -0.299 -1.098 15.364) 15.406 19.984 ( 0.187 2.001 -19.422) 19.525 20.578 ( -5.273 -15.206 23.901) 28.815 ======================= Grid point 22 (16/85) ======================= q-point: ( 0.44 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -4.325 17.666 9.013) 20.298 2.106 ( -4.914 -8.378 -1.031) 9.767 2.491 ( 0.305 2.461 10.814) 11.095 2.678 ( -2.866 1.903 -3.183) 4.687 3.039 ( -3.600 2.150 -7.433) 8.534 3.409 ( 1.295 3.786 14.980) 15.505 3.689 ( -4.359 -2.097 12.450) 13.356 3.781 ( 3.357 4.695 18.786) 19.652 4.091 ( -11.207 -6.108 -14.423) 19.259 4.378 ( -12.247 1.502 1.123) 12.390 4.533 ( 7.188 -3.986 5.748) 10.030 4.675 ( 9.592 1.562 -0.293) 9.722 4.944 ( 3.931 -5.482 -2.025) 7.043 5.499 ( -0.152 1.758 -5.903) 6.161 5.546 ( 0.316 0.028 11.412) 11.417 5.789 ( -7.156 -1.280 -6.048) 9.456 5.911 ( 4.765 1.783 -2.363) 5.609 5.979 ( 4.798 -2.725 -7.850) 9.595 6.187 ( -1.452 -0.754 -6.855) 7.047 6.297 ( 3.246 5.590 -15.294) 16.605 6.500 ( -3.906 -5.785 -0.503) 6.998 6.623 ( 2.225 -3.087 -9.197) 9.953 6.728 ( 4.481 -2.789 -4.521) 6.950 6.916 ( 0.827 -3.183 -0.896) 3.409 7.404 ( 3.083 2.032 -2.245) 4.321 7.466 ( -1.917 0.800 9.914) 10.129 7.541 ( 2.139 4.767 2.409) 5.753 7.707 ( 1.169 -5.600 5.471) 7.916 7.838 ( -5.991 2.416 2.505) 6.928 7.986 ( -2.783 -3.331 5.555) 7.049 8.854 ( 1.128 9.300 -17.145) 19.538 8.944 ( 6.488 4.973 3.847) 9.034 18.600 ( -1.866 -0.757 -3.410) 3.960 18.838 ( -1.009 -1.490 16.401) 16.499 19.837 ( 0.135 1.888 -21.565) 21.648 20.545 ( -5.118 -7.983 16.796) 19.288 ======================= Grid point 23 (17/85) ======================= q-point: ( 0.56 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -9.592 -9.142 -11.581) 17.598 2.045 ( -0.453 8.590 8.866) 12.353 2.456 ( -10.775 -1.023 0.126) 10.824 2.734 ( -0.448 5.121 11.815) 12.885 3.034 ( 2.059 6.137 -9.095) 11.163 3.432 ( -10.804 -7.410 -10.692) 16.910 3.549 ( -4.503 5.163 9.053) 11.353 3.832 ( -9.258 9.083 11.462) 17.308 4.107 ( 0.448 -9.156 2.853) 9.601 4.247 ( 1.803 2.406 9.315) 9.788 4.589 ( 0.118 -2.995 -2.768) 4.080 4.724 ( 6.446 -4.730 2.591) 8.404 5.122 ( 2.974 -1.694 -3.510) 4.903 5.301 ( -7.211 -6.589 -6.382) 11.668 5.564 ( 3.356 4.301 0.387) 5.470 5.754 ( 1.146 1.612 4.397) 4.822 5.972 ( 5.788 0.615 -8.108) 9.981 6.024 ( 3.722 -0.680 2.506) 4.539 6.225 ( 4.032 3.434 7.119) 8.873 6.307 ( 3.357 8.312 -11.979) 14.962 6.416 ( -1.186 -3.367 3.680) 5.127 6.564 ( 3.539 -2.924 -10.438) 11.403 6.768 ( 6.373 -2.045 -3.145) 7.395 6.877 ( 1.517 -4.404 -3.988) 6.132 7.435 ( 1.309 -1.947 1.173) 2.623 7.476 ( -2.168 -0.062 0.069) 2.170 7.635 ( 1.099 4.195 0.808) 4.411 7.710 ( -6.388 1.291 4.885) 8.144 7.769 ( -2.088 -2.238 3.730) 4.825 7.966 ( -1.807 -2.546 6.253) 6.989 8.714 ( -4.803 4.770 -17.905) 19.141 9.221 ( 11.198 3.653 9.205) 14.948 18.536 ( -2.066 -0.230 -3.092) 3.726 18.934 ( -1.925 -1.555 16.429) 16.615 19.674 ( -0.004 1.521 -22.210) 22.262 20.527 ( -4.112 -3.581 10.832) 12.127 ======================= Grid point 24 (18/85) ======================= q-point: (-0.33 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -12.582 -6.058 -10.169) 17.275 2.063 ( -11.242 -0.202 0.586) 11.259 2.370 ( -1.680 5.177 6.507) 8.483 2.821 ( -2.014 0.882 5.658) 6.070 2.914 ( -0.943 -3.456 -10.404) 11.004 3.290 ( -6.482 -0.108 -5.872) 8.746 3.497 ( -11.363 6.182 -0.871) 12.965 3.731 ( -14.071 9.585 16.230) 23.522 4.128 ( 7.312 -5.228 -1.615) 9.133 4.397 ( -3.942 -11.155 -5.486) 13.041 4.559 ( 4.124 4.914 4.855) 8.045 4.738 ( -6.274 -7.054 -2.162) 9.685 4.869 ( 11.739 -1.687 -1.571) 11.964 5.360 ( -3.080 3.582 3.330) 5.780 5.655 ( 4.639 -2.178 -2.242) 5.593 5.902 ( 7.982 4.397 4.031) 9.965 5.969 ( 2.915 -0.744 -5.813) 6.545 6.097 ( 2.218 0.294 4.903) 5.389 6.348 ( 1.903 4.295 -2.909) 5.526 6.461 ( 5.185 7.756 4.600) 10.402 6.484 ( 6.633 -0.070 5.511) 8.623 6.518 ( 5.120 -2.436 -7.413) 9.333 6.797 ( 3.734 -7.474 -2.406) 8.694 6.868 ( 6.443 -0.165 -4.001) 7.586 7.404 ( -2.235 -0.931 -4.607) 5.205 7.433 ( -2.532 -2.100 2.619) 4.205 7.550 ( -10.870 0.955 1.783) 11.057 7.720 ( 1.408 4.223 -2.064) 4.907 7.769 ( -0.819 -3.345 4.134) 5.380 7.985 ( -1.119 -0.399 7.178) 7.276 8.517 ( -6.987 1.024 -11.872) 13.814 9.509 ( 11.462 2.347 6.793) 13.529 18.478 ( -2.041 -0.122 -2.089) 2.923 19.010 ( -2.553 -1.106 14.022) 14.296 19.509 ( -0.456 0.872 -18.919) 18.944 20.509 ( -3.469 -1.145 5.305) 6.441 ======================= Grid point 25 (19/85) ======================= q-point: (-0.22 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -14.655 -0.000 0.000) 14.655 1.787 ( -20.340 -0.000 0.000) 20.340 2.480 ( 8.707 0.000 -0.000) 8.707 2.823 ( -32.713 -0.000 0.000) 32.713 2.871 ( 4.465 0.000 -0.000) 4.465 2.887 ( 1.784 0.000 -0.000) 1.784 3.526 ( 2.540 0.000 -0.000) 2.540 3.739 ( -13.895 -0.000 0.000) 13.895 3.934 ( -6.892 -0.000 0.000) 6.892 4.284 ( 4.666 0.000 -0.000) 4.666 4.638 ( 3.878 0.000 -0.000) 3.878 4.797 ( 7.343 0.000 -0.000) 7.343 5.163 ( 19.505 0.000 -0.000) 19.505 5.274 ( -9.291 -0.000 0.000) 9.291 5.668 ( 1.682 0.000 -0.000) 1.682 5.945 ( -1.121 -0.000 0.000) 1.121 6.078 ( 5.322 0.000 -0.000) 5.322 6.175 ( 3.098 0.000 -0.000) 3.098 6.457 ( -1.613 -0.000 0.000) 1.613 6.472 ( 4.724 0.000 -0.000) 4.724 6.515 ( 3.465 0.000 -0.000) 3.465 6.748 ( 12.124 0.000 -0.000) 12.124 6.824 ( 6.861 0.000 -0.000) 6.861 6.970 ( 6.882 0.000 -0.000) 6.882 7.290 ( -8.511 -0.000 0.000) 8.511 7.355 ( -5.744 -0.000 0.000) 5.744 7.453 ( -1.546 -0.000 0.000) 1.546 7.717 ( -4.164 -0.000 0.000) 4.164 7.774 ( 2.457 0.000 -0.000) 2.457 8.005 ( -1.409 -0.000 0.000) 1.409 8.336 ( -8.002 -0.000 0.000) 8.002 9.737 ( 10.287 0.000 -0.000) 10.287 18.437 ( -1.659 -0.000 0.000) 1.659 19.031 ( -2.519 -0.000 0.000) 2.519 19.405 ( -1.114 -0.000 0.000) 1.114 20.471 ( -3.102 -0.000 0.000) 3.102 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -0.000 10.673 3.587) 11.259 2.218 ( -0.000 10.102 15.023) 18.104 2.548 ( 0.000 -7.868 0.448) 7.881 2.586 ( 0.000 11.877 -5.816) 13.225 3.151 ( 0.000 -5.319 -13.514) 14.524 3.298 ( -0.000 -0.861 36.773) 36.783 3.707 ( -0.000 -3.458 11.552) 12.059 3.964 ( -0.000 8.367 14.545) 16.779 4.060 ( -0.000 8.610 15.601) 17.819 4.441 ( 0.000 -13.679 -3.994) 14.250 4.506 ( 0.000 -8.696 -15.806) 18.040 4.792 ( 0.000 5.110 -3.342) 6.106 4.840 ( 0.000 0.639 -2.047) 2.144 5.502 ( 0.000 1.280 -12.409) 12.475 5.534 ( -0.000 1.598 13.510) 13.605 5.764 ( 0.000 -9.060 -3.932) 9.876 5.871 ( -0.000 -3.722 5.942) 7.011 5.958 ( 0.000 5.701 -8.240) 10.020 6.047 ( 0.000 2.598 -17.825) 18.013 6.378 ( 0.000 -0.560 -16.151) 16.161 6.474 ( 0.000 -2.989 -10.243) 10.670 6.594 ( 0.000 -8.910 -4.312) 9.899 6.699 ( 0.000 -4.179 -0.095) 4.180 6.961 ( 0.000 3.330 -1.407) 3.615 7.289 ( 0.000 6.078 -4.750) 7.714 7.513 ( -0.000 4.633 2.522) 5.275 7.546 ( -0.000 -2.932 16.360) 16.621 7.641 ( -0.000 -5.226 2.272) 5.698 7.933 ( -0.000 -0.611 7.214) 7.240 8.062 ( -0.000 -1.949 1.021) 2.200 8.713 ( -0.000 4.833 6.262) 7.910 8.923 ( 0.000 14.303 -21.244) 25.610 18.640 ( 0.000 -1.449 -2.455) 2.850 18.854 ( -0.000 -1.781 17.471) 17.562 19.837 ( 0.000 2.312 -21.128) 21.254 20.648 ( -0.000 -12.401 16.904) 20.965 ======================= Grid point 31 (21/85) ======================= q-point: ( 0.44 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( -3.714 -2.014 -2.201) 4.764 2.184 ( -4.278 -3.874 0.833) 5.832 2.640 ( -4.026 11.367 11.129) 16.410 2.751 ( 1.995 15.166 1.710) 15.392 3.010 ( -1.534 -0.307 -7.830) 7.985 3.546 ( 3.164 -6.385 22.152) 23.270 3.774 ( -0.451 -3.115 11.711) 12.127 3.951 ( -10.653 -5.061 -6.057) 13.259 4.109 ( -4.369 1.262 -1.299) 4.730 4.426 ( 6.637 -2.112 6.583) 9.584 4.502 ( 6.316 3.192 3.497) 7.894 4.703 ( -6.892 5.596 2.975) 9.363 4.849 ( -0.726 -0.622 -2.296) 2.487 5.430 ( 1.353 -2.455 -9.410) 9.818 5.622 ( -1.302 -0.676 7.328) 7.473 5.739 ( 7.304 -6.994 -6.664) 12.111 5.832 ( -2.114 -1.575 -3.610) 4.471 5.880 ( -1.791 2.423 -1.254) 3.264 6.063 ( 5.904 2.049 -4.142) 7.498 6.248 ( 0.394 2.187 -11.406) 11.621 6.410 ( 3.018 -3.476 -8.403) 9.581 6.470 ( 1.295 -7.450 -6.007) 9.657 6.683 ( -0.032 0.009 0.539) 0.540 6.928 ( -4.690 2.549 -3.288) 6.269 7.342 ( 3.926 3.289 -3.233) 6.057 7.518 ( -0.169 -3.294 -1.648) 3.687 7.610 ( -2.012 2.565 8.435) 9.043 7.705 ( 2.256 -1.207 9.714) 10.045 7.958 ( -2.065 -2.387 6.718) 7.422 8.024 ( -2.543 -0.959 -0.599) 2.783 8.822 ( 0.865 8.433 -8.451) 11.970 8.907 ( 3.641 4.685 -2.440) 6.416 18.601 ( -1.346 -0.601 -1.755) 2.292 18.977 ( -0.658 -2.104 18.141) 18.274 19.682 ( -0.254 2.287 -21.411) 21.535 20.644 ( -2.249 -7.240 10.901) 13.278 ======================= Grid point 32 (22/85) ======================= q-point: ( 0.56 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -9.810 -5.264 -6.272) 12.778 2.173 ( -0.007 0.662 2.551) 2.636 2.710 ( -11.829 11.434 8.505) 18.520 2.847 ( -0.322 1.955 3.392) 3.928 3.008 ( -0.144 3.715 -2.993) 4.772 3.446 ( -13.114 -8.706 -13.404) 20.675 3.685 ( 3.311 -2.795 10.341) 11.212 3.953 ( 5.399 0.599 6.973) 8.839 4.152 ( -3.054 1.133 10.374) 10.873 4.376 ( -6.831 1.304 -9.174) 11.513 4.581 ( -2.827 -4.769 -1.089) 5.650 4.688 ( -1.630 7.199 10.359) 12.720 5.022 ( 6.721 2.250 3.907) 8.093 5.271 ( -2.543 -6.531 -7.883) 10.548 5.616 ( 3.165 -0.187 -10.721) 11.180 5.626 ( -0.186 -2.767 0.517) 2.821 5.843 ( 2.765 0.750 -5.002) 5.765 6.006 ( 4.556 0.382 13.499) 14.252 6.168 ( 6.076 0.237 2.862) 6.721 6.249 ( 5.447 4.180 -9.119) 11.415 6.365 ( 2.678 -4.837 -2.898) 6.242 6.434 ( 4.906 -1.044 -5.398) 7.368 6.697 ( -0.057 1.777 0.653) 1.894 6.823 ( -4.202 -0.942 -4.412) 6.165 7.403 ( 1.806 0.836 0.097) 1.992 7.466 ( 0.525 -3.000 -2.520) 3.953 7.666 ( -0.447 3.062 2.742) 4.134 7.786 ( 0.310 -0.895 6.105) 6.178 7.911 ( -7.773 1.015 1.427) 7.968 7.986 ( 0.568 -3.081 2.899) 4.269 8.739 ( -5.785 4.730 -9.735) 12.273 9.103 ( 11.550 1.627 3.657) 12.223 18.555 ( -2.261 -0.145 -1.121) 2.528 19.081 ( -1.550 -1.721 15.314) 15.488 19.530 ( -0.610 1.694 -17.640) 17.732 20.620 ( -2.844 -2.784 5.407) 6.714 ======================= Grid point 33 (23/85) ======================= q-point: (-0.33 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -11.849 -0.000 0.000) 11.849 2.172 ( -2.726 -0.000 0.000) 2.726 2.599 ( -13.823 -0.000 0.000) 13.823 2.870 ( -0.982 -0.000 0.000) 0.982 2.887 ( -5.618 -0.000 0.000) 5.618 3.277 ( 0.853 0.000 -0.000) 0.853 3.822 ( 6.651 0.000 -0.000) 6.651 3.872 ( -21.712 -0.000 0.000) 21.712 4.107 ( 2.229 0.000 -0.000) 2.229 4.403 ( -1.782 -0.000 0.000) 1.782 4.549 ( 7.284 0.000 -0.000) 7.284 4.711 ( -6.733 -0.000 0.000) 6.733 4.814 ( -9.272 -0.000 0.000) 9.272 5.382 ( 5.921 0.000 -0.000) 5.921 5.592 ( 0.075 0.000 -0.000) 0.075 5.742 ( 13.699 0.000 -0.000) 13.699 5.878 ( 3.624 0.000 -0.000) 3.624 6.099 ( 0.978 0.000 -0.000) 0.978 6.310 ( 6.456 0.000 -0.000) 6.456 6.323 ( 4.188 0.000 -0.000) 4.188 6.409 ( 7.907 0.000 -0.000) 7.907 6.493 ( 3.048 0.000 -0.000) 3.048 6.717 ( -0.066 -0.000 0.000) 0.066 6.752 ( 2.586 0.000 -0.000) 2.586 7.398 ( -1.182 -0.000 0.000) 1.182 7.462 ( 0.234 0.000 -0.000) 0.234 7.696 ( 1.238 0.000 -0.000) 1.238 7.757 ( -11.170 -0.000 0.000) 11.170 7.800 ( -1.113 -0.000 0.000) 1.113 8.008 ( 1.121 0.000 -0.000) 1.121 8.601 ( -7.668 -0.000 0.000) 7.668 9.337 ( 12.984 0.000 -0.000) 12.984 18.509 ( -2.521 -0.000 0.000) 2.521 19.114 ( -2.242 -0.000 0.000) 2.242 19.441 ( -0.926 -0.000 0.000) 0.926 20.580 ( -3.191 -0.000 0.000) 3.191 ======================= Grid point 40 (24/85) ======================= q-point: ( 0.44 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 0.000 -1.832 -0.463) 1.890 2.108 ( 0.000 -6.526 -2.925) 7.152 2.833 ( 0.000 1.963 -0.897) 2.159 2.893 ( -0.000 16.850 -1.077) 16.884 3.109 ( -0.000 11.527 13.780) 17.966 3.558 ( -0.000 -11.487 12.927) 17.294 3.843 ( -0.000 -1.330 8.067) 8.175 3.846 ( 0.000 -11.873 -17.838) 21.428 4.106 ( 0.000 0.157 -6.988) 6.990 4.472 ( -0.000 4.359 13.706) 14.382 4.548 ( -0.000 0.591 7.684) 7.707 4.751 ( 0.000 2.762 -3.050) 4.114 4.977 ( -0.000 11.212 9.451) 14.664 5.269 ( 0.000 -8.266 -11.477) 14.144 5.505 ( 0.000 -10.251 -15.884) 18.905 5.723 ( -0.000 2.865 11.356) 11.712 5.844 ( -0.000 -1.844 11.832) 11.975 5.966 ( 0.000 5.457 -11.329) 12.575 5.974 ( -0.000 1.925 0.078) 1.927 6.120 ( 0.000 -1.218 -9.746) 9.822 6.316 ( 0.000 -1.795 -4.071) 4.450 6.329 ( 0.000 -6.852 -6.176) 9.225 6.696 ( -0.000 0.631 1.372) 1.510 6.992 ( 0.000 3.094 -2.345) 3.882 7.304 ( 0.000 1.878 -1.988) 2.735 7.470 ( 0.000 -3.309 -1.303) 3.557 7.715 ( -0.000 -1.380 7.532) 7.657 7.755 ( -0.000 5.226 3.747) 6.431 7.960 ( -0.000 -7.073 4.244) 8.249 8.052 ( 0.000 2.386 -1.632) 2.891 8.835 ( 0.000 4.518 -2.725) 5.277 8.886 ( 0.000 2.751 -3.073) 4.125 18.599 ( 0.000 -0.247 -0.766) 0.805 19.108 ( -0.000 -2.052 16.208) 16.338 19.541 ( 0.000 2.105 -17.891) 18.015 20.672 ( -0.000 -3.923 5.321) 6.611 ======================= Grid point 41 (25/85) ======================= q-point: (-0.44 -0.56 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -8.992 -0.000 0.000) 8.992 2.133 ( 4.295 0.000 -0.000) 4.295 2.840 ( 1.067 0.000 -0.000) 1.067 2.980 ( -0.045 -0.000 0.000) 0.045 3.140 ( -13.504 -0.000 0.000) 13.504 3.539 ( -12.728 -0.000 0.000) 12.728 3.611 ( 5.644 0.000 -0.000) 5.644 3.902 ( 3.610 0.000 -0.000) 3.610 4.129 ( 5.987 0.000 -0.000) 5.987 4.567 ( -1.297 -0.000 0.000) 1.297 4.571 ( -10.651 -0.000 0.000) 10.651 4.727 ( 7.314 0.000 -0.000) 7.314 5.115 ( -7.814 -0.000 0.000) 7.814 5.197 ( 4.282 0.000 -0.000) 4.282 5.342 ( 5.945 0.000 -0.000) 5.945 5.789 ( -9.075 -0.000 0.000) 9.075 5.803 ( -0.392 -0.000 0.000) 0.392 6.024 ( 9.634 0.000 -0.000) 9.634 6.046 ( 5.934 0.000 -0.000) 5.934 6.109 ( 2.496 0.000 -0.000) 2.496 6.279 ( 2.120 0.000 -0.000) 2.120 6.319 ( 3.736 0.000 -0.000) 3.736 6.709 ( 0.346 0.000 -0.000) 0.346 6.924 ( -7.494 -0.000 0.000) 7.494 7.353 ( 4.590 0.000 -0.000) 4.590 7.439 ( -0.885 -0.000 0.000) 0.885 7.720 ( -1.842 -0.000 0.000) 1.842 7.806 ( 0.122 0.000 -0.000) 0.122 7.951 ( 1.737 0.000 -0.000) 1.737 8.024 ( -4.084 -0.000 0.000) 4.084 8.810 ( -3.888 -0.000 0.000) 3.888 8.957 ( 7.722 0.000 -0.000) 7.722 18.582 ( -1.434 -0.000 0.000) 1.434 19.169 ( -0.904 -0.000 0.000) 0.904 19.463 ( -0.351 -0.000 0.000) 0.351 20.663 ( -1.451 -0.000 0.000) 1.451 ======================= Grid point 93 (26/85) ======================= q-point: ( 0.11 0.11 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -0.000 0.000 24.224) 24.224 0.570 ( -0.000 0.000 24.224) 24.224 1.704 ( -0.000 0.000 66.941) 66.941 2.998 ( -0.000 0.000 6.911) 6.911 2.998 ( -0.000 0.000 6.911) 6.911 3.392 ( -0.000 0.000 4.872) 4.872 3.840 ( -0.000 0.000 2.972) 2.972 3.840 ( -0.000 0.000 2.972) 2.972 3.998 ( 0.000 -0.000 -24.780) 24.780 4.305 ( -0.000 0.000 7.243) 7.243 4.305 ( -0.000 0.000 7.243) 7.243 5.149 ( -0.000 0.000 6.268) 6.268 5.149 ( -0.000 0.000 6.268) 6.268 5.402 ( 0.000 -0.000 -1.413) 1.413 5.589 ( 0.000 -0.000 -15.805) 15.805 5.589 ( 0.000 -0.000 -15.805) 15.805 6.175 ( 0.000 -0.000 -14.297) 14.297 6.175 ( 0.000 -0.000 -14.297) 14.297 6.635 ( 0.000 -0.000 -1.681) 1.681 6.832 ( -0.000 0.000 1.994) 1.994 6.832 ( -0.000 0.000 1.994) 1.994 6.855 ( 0.000 -0.000 -7.230) 7.230 6.855 ( 0.000 -0.000 -7.230) 7.230 7.220 ( 0.000 -0.000 -0.793) 0.793 7.235 ( 0.000 -0.000 -4.428) 4.428 7.235 ( 0.000 -0.000 -4.428) 4.428 7.580 ( -0.000 0.000 2.881) 2.881 7.580 ( -0.000 0.000 2.881) 2.881 7.586 ( 0.000 -0.000 -5.818) 5.818 7.858 ( -0.000 0.000 0.414) 0.414 8.164 ( -0.000 0.000 11.846) 11.846 8.164 ( -0.000 0.000 11.846) 11.846 18.527 ( -0.000 0.000 11.271) 11.271 18.886 ( 0.000 -0.000 -3.520) 3.520 20.193 ( 0.000 -0.000 -12.604) 12.604 21.780 ( 0.000 -0.000 -2.228) 2.228 ======================= Grid point 94 (27/85) ======================= q-point: ( 0.22 0.11 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 4.824 2.785 20.100) 20.858 1.182 ( 20.531 11.854 22.084) 32.399 2.318 ( 7.902 4.562 59.228) 59.927 2.859 ( -8.746 -5.050 3.796) 10.789 3.111 ( -2.389 -1.379 10.074) 10.445 3.425 ( -7.377 -4.259 5.280) 10.022 3.676 ( -9.585 -5.534 -15.655) 19.172 3.798 ( 7.492 4.326 8.387) 12.049 3.804 ( -8.345 -4.818 -0.710) 9.662 4.382 ( 4.382 2.530 1.908) 5.407 4.594 ( 10.691 6.172 8.888) 15.211 5.082 ( -6.005 -3.467 0.781) 6.978 5.138 ( -8.594 -4.962 -1.958) 10.115 5.330 ( -3.703 -2.138 -8.208) 9.254 5.494 ( 8.661 5.000 -2.852) 10.399 5.691 ( 10.856 6.268 -11.592) 17.074 5.929 ( -4.616 -2.665 -19.398) 20.117 6.126 ( -0.183 -0.106 -10.992) 10.994 6.441 ( -6.749 -3.896 -7.922) 11.112 6.662 ( -3.578 -2.066 -16.861) 17.360 6.829 ( -1.932 -1.115 4.636) 5.145 6.867 ( -2.921 -1.686 6.898) 7.678 6.886 ( 1.824 1.053 -10.351) 10.563 7.089 ( 4.104 2.370 -0.393) 4.755 7.116 ( -4.223 -2.438 0.350) 4.889 7.302 ( 2.916 1.684 -0.660) 3.432 7.523 ( -3.770 -2.177 2.598) 5.070 7.553 ( 1.528 0.882 6.560) 6.793 7.861 ( 0.150 0.087 0.441) 0.474 8.035 ( 0.625 0.361 6.289) 6.330 8.355 ( 27.323 15.775 -26.962) 41.501 8.400 ( 6.661 3.845 12.202) 14.424 18.631 ( -0.251 -0.145 14.338) 14.341 18.810 ( -3.416 -1.972 -3.950) 5.582 20.083 ( 0.643 0.371 -16.079) 16.096 21.248 ( -34.438 -19.883 22.108) 45.497 ======================= Grid point 95 (28/85) ======================= q-point: ( 0.33 0.11 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 12.065 6.966 14.370) 20.015 1.763 ( 14.986 8.652 22.863) 28.673 2.685 ( -8.637 -4.987 0.125) 9.974 2.867 ( -2.700 -1.559 27.823) 27.997 3.190 ( -3.596 -2.076 19.872) 20.301 3.260 ( 2.230 1.288 13.564) 13.807 3.373 ( -4.745 -2.739 -17.104) 17.960 3.593 ( -11.340 -6.547 7.500) 15.090 4.178 ( 13.239 7.644 10.236) 18.398 4.425 ( -1.131 -0.653 -0.618) 1.445 4.713 ( -12.075 -6.972 -13.914) 19.698 4.906 ( 6.327 3.653 4.703) 8.689 4.929 ( -5.343 -3.085 -5.784) 8.457 5.346 ( 0.384 0.222 14.695) 14.702 5.628 ( 1.196 0.691 -9.248) 9.351 5.708 ( 1.738 1.003 -12.494) 12.654 5.839 ( 8.796 5.078 -8.342) 13.143 6.007 ( -3.529 -2.037 -3.740) 5.531 6.320 ( 3.098 1.788 -15.209) 15.623 6.420 ( -5.689 -3.284 -18.489) 19.622 6.726 ( -6.318 -3.648 -1.069) 7.373 6.768 ( -4.996 -2.884 -4.171) 7.119 6.871 ( 3.222 1.860 -10.461) 11.102 7.093 ( -1.386 -0.800 5.766) 5.984 7.252 ( 7.940 4.584 0.960) 9.218 7.350 ( 1.321 0.763 1.734) 2.309 7.477 ( -2.468 -1.425 4.370) 5.218 7.625 ( -0.468 -0.270 6.912) 6.933 7.874 ( 0.341 0.197 1.227) 1.289 8.028 ( -5.358 -3.094 10.208) 11.937 8.613 ( 18.010 10.398 -33.220) 39.193 8.659 ( 7.870 4.544 11.739) 14.846 18.696 ( -3.576 -2.065 -3.919) 5.693 18.745 ( -0.896 -0.517 16.259) 16.291 19.957 ( 0.932 0.538 -19.132) 19.163 20.830 ( -20.851 -12.038 23.190) 33.429 ======================= Grid point 96 (29/85) ======================= q-point: ( 0.44 0.11 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 14.073 8.125 10.998) 19.622 2.225 ( 9.816 5.667 21.730) 24.509 2.433 ( -10.775 -6.221 -10.911) 16.549 2.678 ( -16.656 -9.616 5.917) 20.122 3.172 ( -4.296 -2.480 12.645) 13.583 3.216 ( -0.963 -0.556 -6.674) 6.766 3.486 ( -4.280 -2.471 10.964) 12.026 3.773 ( 6.110 3.528 23.412) 24.452 4.107 ( -7.509 -4.335 -9.690) 13.003 4.341 ( -4.800 -2.771 -1.595) 5.767 4.682 ( 8.825 5.095 6.843) 12.275 4.762 ( -3.817 -2.204 -9.300) 10.292 5.154 ( 10.342 5.971 10.952) 16.204 5.451 ( -4.804 -2.774 -10.874) 12.208 5.544 ( 3.799 2.193 18.163) 18.685 5.662 ( -3.713 -2.143 -11.166) 11.960 5.947 ( 5.466 3.156 -5.217) 8.188 5.956 ( 1.752 1.011 -1.746) 2.672 6.101 ( -8.350 -4.821 -15.172) 17.976 6.286 ( 5.318 3.070 -16.994) 18.069 6.572 ( -6.807 -3.930 0.620) 7.884 6.690 ( 3.344 1.930 -8.441) 9.282 6.846 ( 2.339 1.351 -10.288) 10.637 7.085 ( -1.360 -0.785 -1.354) 2.074 7.398 ( -0.465 -0.268 7.656) 7.674 7.419 ( 5.973 3.448 1.072) 6.979 7.490 ( 0.595 0.344 2.831) 2.914 7.633 ( -3.253 -1.878 4.702) 6.018 7.890 ( -0.667 -0.385 3.574) 3.656 7.982 ( -5.493 -3.172 8.213) 10.377 8.652 ( 8.795 5.078 -28.035) 29.818 8.946 ( 9.234 5.331 11.980) 16.037 18.596 ( -2.452 -1.415 -3.895) 4.815 18.852 ( -1.811 -1.045 17.006) 17.134 19.812 ( 1.018 0.588 -21.388) 21.420 20.643 ( -11.790 -6.807 17.125) 21.877 ======================= Grid point 97 (30/85) ======================= q-point: ( 0.56 0.11 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 7.011 4.048 4.090) 9.070 2.090 ( -5.142 -2.969 -11.279) 12.747 2.260 ( -19.539 -11.281 9.771) 24.587 2.634 ( 6.834 3.946 12.680) 14.935 3.171 ( -2.906 -1.678 4.691) 5.767 3.188 ( -3.434 -1.983 11.468) 12.134 3.469 ( -13.404 -7.739 -14.951) 21.520 3.503 ( -3.488 -2.014 -0.617) 4.075 4.256 ( -0.487 -0.281 2.950) 3.003 4.385 ( 7.500 4.330 20.250) 22.024 4.648 ( 0.375 0.217 -5.241) 5.259 4.902 ( 5.954 3.438 8.481) 10.917 5.183 ( -14.522 -8.384 -15.269) 22.678 5.356 ( -8.653 -4.996 -11.891) 15.532 5.530 ( 13.843 7.992 9.696) 18.695 5.765 ( 5.130 2.962 12.834) 14.136 5.883 ( -2.196 -1.268 -4.092) 4.814 6.039 ( 4.609 2.661 -4.770) 7.147 6.049 ( 6.786 3.918 -7.284) 10.698 6.286 ( 4.804 2.773 -5.248) 7.636 6.469 ( -4.105 -2.370 6.127) 7.746 6.744 ( 7.431 4.290 -10.924) 13.891 6.815 ( 2.663 1.537 -10.004) 10.466 7.023 ( -0.723 -0.418 -6.062) 6.119 7.430 ( -3.802 -2.195 8.827) 9.859 7.506 ( -3.540 -2.044 6.038) 7.292 7.530 ( 2.739 1.581 -2.575) 4.078 7.580 ( 0.682 0.394 -2.733) 2.844 7.911 ( -1.865 -1.077 8.904) 9.161 7.921 ( -4.869 -2.811 5.124) 7.607 8.567 ( 2.513 1.451 -22.321) 22.509 9.260 ( 9.834 5.678 12.217) 16.680 18.520 ( -1.699 -0.981 -3.583) 4.085 18.941 ( -2.646 -1.528 16.603) 16.882 19.654 ( 0.916 0.529 -22.197) 22.222 20.556 ( -6.897 -3.982 11.105) 13.665 ======================= Grid point 98 (31/85) ======================= q-point: (-0.33 0.11 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( -14.941 -8.626 -8.218) 19.110 1.876 ( -21.143 -12.207 9.232) 26.101 2.326 ( 15.879 9.168 5.583) 19.167 2.746 ( -2.481 -1.432 -0.399) 2.892 3.136 ( -13.681 -7.899 4.375) 16.393 3.164 ( -3.520 -2.033 7.356) 8.405 3.192 ( -10.118 -5.842 -6.989) 13.614 3.335 ( 6.606 3.814 0.708) 7.661 4.396 ( 9.836 5.679 -1.879) 11.512 4.512 ( -18.517 -10.691 -17.565) 27.671 4.602 ( 1.148 0.663 12.870) 12.938 4.864 ( 7.352 4.245 7.439) 11.288 5.066 ( 2.298 1.327 6.422) 6.948 5.124 ( -7.697 -4.444 -6.522) 11.024 5.863 ( 1.293 0.747 -0.034) 1.494 5.876 ( 9.801 5.658 8.927) 14.414 5.990 ( 10.019 5.784 -12.669) 17.156 6.013 ( -0.798 -0.461 -0.390) 1.000 6.103 ( 4.001 2.310 -2.944) 5.478 6.461 ( 1.704 0.984 7.596) 7.846 6.522 ( 6.382 3.685 13.804) 15.648 6.788 ( 5.631 3.251 -16.076) 17.341 6.820 ( 5.021 2.899 -7.788) 9.709 6.996 ( 2.882 1.664 -4.371) 5.493 7.352 ( -6.342 -3.662 0.456) 7.338 7.369 ( -8.828 -5.097 2.100) 10.408 7.558 ( 1.108 0.640 -2.298) 2.630 7.623 ( 1.712 0.989 0.155) 1.983 7.856 ( -3.059 -1.766 1.242) 3.744 7.958 ( -2.544 -1.469 14.441) 14.737 8.409 ( -1.806 -1.043 -17.501) 17.625 9.571 ( 9.319 5.380 10.704) 15.178 18.461 ( -1.391 -0.803 -2.466) 2.943 19.005 ( -2.859 -1.651 13.491) 13.889 19.495 ( 0.246 0.142 -18.868) 18.870 20.503 ( -4.276 -2.469 5.527) 7.411 ======================= Grid point 99 (32/85) ======================= q-point: (-0.22 0.11 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -16.519 -9.537 8.881) 21.040 1.482 ( -21.607 -12.475 10.872) 27.216 2.471 ( -29.554 -17.063 -10.257) 35.635 2.720 ( 4.721 2.726 -2.909) 6.179 2.735 ( 14.151 8.170 3.002) 16.614 3.174 ( -3.196 -1.845 10.741) 11.358 3.183 ( -2.440 -1.409 10.779) 11.141 3.578 ( 12.982 7.495 -0.496) 14.998 3.912 ( -17.586 -10.153 -19.522) 28.168 4.611 ( 11.971 6.912 -4.637) 14.580 4.689 ( -1.433 -0.827 9.994) 10.130 4.883 ( -9.874 -5.701 -4.571) 12.283 5.107 ( -0.694 -0.401 0.690) 1.057 5.263 ( 14.996 8.658 15.703) 23.375 5.850 ( -0.436 -0.252 -17.121) 17.128 5.924 ( 3.713 2.144 0.966) 4.395 6.018 ( -0.640 -0.370 -4.599) 4.658 6.170 ( 3.418 1.974 -0.740) 4.016 6.259 ( 7.788 4.496 14.049) 16.680 6.490 ( -2.341 -1.352 6.830) 7.345 6.749 ( 4.101 2.368 -17.591) 18.218 6.803 ( 7.570 4.370 3.198) 9.308 6.956 ( 9.638 5.565 4.488) 12.000 7.055 ( 4.425 2.555 -5.059) 7.190 7.177 ( -7.619 -4.399 -2.781) 9.227 7.213 ( -4.769 -2.754 -0.341) 5.518 7.529 ( -1.710 -0.987 -3.214) 3.772 7.632 ( -2.197 -1.269 2.730) 3.727 7.817 ( 0.101 0.058 -2.088) 2.092 8.024 ( -3.286 -1.897 16.876) 17.297 8.214 ( -4.180 -2.413 -12.819) 13.698 9.827 ( 7.653 4.419 3.467) 9.493 18.422 ( -1.072 -0.619 -0.142) 1.246 19.010 ( -2.103 -1.214 -1.373) 2.790 19.396 ( -1.010 -0.583 1.525) 1.920 20.449 ( -2.869 -1.657 0.266) 3.324 ======================= Grid point 100 (33/85) ======================= q-point: (-0.11 0.11 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -15.090 -8.712 33.964) 38.173 1.101 ( -21.715 -12.537 14.093) 28.764 1.664 ( -35.529 -20.513 -2.282) 41.089 2.913 ( 9.571 5.526 4.558) 11.954 2.975 ( 4.991 2.881 -9.714) 11.295 3.210 ( -2.733 -1.578 14.193) 14.539 3.241 ( 2.987 1.725 5.658) 6.627 3.558 ( -0.847 -0.489 -3.878) 4.000 3.850 ( 12.683 7.322 -4.906) 15.444 4.615 ( -11.158 -6.442 -3.110) 13.255 4.691 ( -5.506 -3.179 7.223) 9.622 4.842 ( 10.287 5.939 -1.236) 11.942 5.080 ( -0.368 -0.212 -1.742) 1.793 5.686 ( 12.526 7.232 7.550) 16.316 5.700 ( -2.526 -1.459 -11.926) 12.278 5.851 ( -7.716 -4.455 -8.801) 12.523 6.041 ( 6.769 3.908 -0.868) 7.864 6.250 ( 3.648 2.106 2.758) 5.035 6.385 ( -2.928 -1.690 4.512) 5.638 6.612 ( 6.473 3.737 9.731) 12.270 6.701 ( 3.108 1.794 -12.998) 13.484 6.913 ( 3.312 1.912 -1.787) 4.222 6.948 ( -7.240 -4.180 -4.323) 9.411 7.125 ( 2.244 1.295 -4.354) 5.066 7.160 ( 1.748 1.009 -5.643) 5.993 7.236 ( 7.921 4.573 7.149) 11.609 7.444 ( -2.492 -1.439 -3.859) 4.814 7.575 ( -3.904 -2.254 2.488) 5.149 7.826 ( 1.441 0.832 -0.879) 1.882 8.041 ( -3.646 -2.105 -5.633) 7.032 8.080 ( -4.309 -2.488 16.935) 17.651 9.884 ( 0.395 0.228 -22.173) 22.178 18.415 ( -0.588 -0.339 3.333) 3.401 18.900 ( -1.066 -0.615 -11.209) 11.276 19.559 ( 3.984 2.300 37.538) 37.819 20.378 ( -1.897 -1.095 -4.551) 5.051 ======================= Grid point 103 (34/85) ======================= q-point: ( 0.22 0.22 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.000 17.406 18.685) 25.536 1.303 ( -0.000 19.495 24.509) 31.317 2.737 ( -0.000 -5.270 44.034) 44.348 2.889 ( -0.000 -6.101 17.386) 18.426 3.294 ( -0.000 -4.494 4.511) 6.368 3.493 ( 0.000 -1.557 -18.302) 18.369 3.547 ( -0.000 3.313 9.784) 10.330 3.624 ( -0.000 -10.302 4.762) 11.350 3.978 ( -0.000 -5.320 10.862) 12.095 4.406 ( -0.000 6.711 4.531) 8.097 4.665 ( -0.000 9.712 7.291) 12.144 5.058 ( 0.000 -11.169 -2.149) 11.373 5.080 ( 0.000 -12.293 -13.921) 18.572 5.355 ( -0.000 3.787 3.821) 5.380 5.489 ( 0.000 12.499 -2.894) 12.829 5.552 ( 0.000 7.797 -11.231) 13.672 5.803 ( 0.000 -2.262 -16.370) 16.525 5.994 ( 0.000 6.863 -20.603) 21.716 6.384 ( 0.000 -11.764 -4.850) 12.724 6.629 ( 0.000 -3.542 -14.971) 15.385 6.635 ( 0.000 0.869 -15.673) 15.697 6.908 ( -0.000 -8.626 5.293) 10.120 6.923 ( -0.000 -0.796 1.718) 1.894 7.025 ( 0.000 3.415 -2.580) 4.280 7.036 ( 0.000 -8.958 -3.326) 9.555 7.295 ( -0.000 5.352 -0.539) 5.379 7.541 ( -0.000 -2.822 13.335) 13.631 7.724 ( -0.000 2.408 5.863) 6.339 7.856 ( -0.000 -0.518 0.809) 0.961 8.054 ( 0.000 35.207 -23.243) 42.187 8.215 ( -0.000 -6.551 9.262) 11.345 8.491 ( -0.000 7.883 8.110) 11.310 18.761 ( -0.000 -0.660 17.408) 17.421 18.778 ( 0.000 -3.239 -4.487) 5.534 19.942 ( 0.000 0.755 -18.592) 18.607 21.375 ( -0.000 -29.539 10.231) 31.261 ======================= Grid point 104 (35/85) ======================= q-point: ( 0.33 0.22 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -5.446 20.214 17.938) 27.569 1.831 ( 12.295 16.154 22.391) 30.224 2.686 ( -3.894 -14.671 2.133) 15.328 3.110 ( 1.205 -17.156 -9.251) 19.529 3.255 ( -10.991 -5.301 17.657) 21.463 3.337 ( 2.732 -1.523 21.767) 21.991 3.446 ( -5.922 10.303 14.668) 18.878 3.845 ( -6.484 -1.049 11.268) 13.043 4.106 ( 14.097 5.029 11.711) 19.004 4.455 ( -4.221 1.902 2.764) 5.392 4.702 ( -10.781 -10.787 -15.732) 21.911 4.838 ( 1.466 -4.604 -0.707) 4.884 4.915 ( 2.205 -1.092 -4.232) 4.896 5.447 ( 1.808 2.566 7.374) 8.014 5.537 ( 1.680 -0.186 -11.785) 11.906 5.630 ( 3.538 12.642 -4.901) 14.013 5.735 ( 2.640 4.427 -1.775) 5.451 5.921 ( 2.647 4.365 -18.915) 19.592 6.213 ( -2.167 -6.417 -4.973) 8.403 6.351 ( -6.314 -1.842 -16.527) 17.788 6.619 ( 6.393 -3.329 -15.189) 16.812 6.789 ( -5.946 -5.222 -4.934) 9.326 6.832 ( -4.292 -4.682 -0.310) 6.359 6.997 ( 5.364 -6.689 -1.442) 8.694 7.150 ( 8.274 5.897 -3.680) 10.806 7.356 ( 1.018 5.605 -0.544) 5.723 7.592 ( -4.263 -2.980 13.654) 14.612 7.769 ( -1.739 2.531 6.667) 7.341 7.862 ( -0.204 -0.350 2.466) 2.499 8.159 ( -3.712 -0.596 6.186) 7.238 8.291 ( 9.152 19.411 -22.824) 31.328 8.673 ( 5.828 5.615 8.049) 11.414 18.691 ( -2.251 -2.790 -3.876) 5.280 18.897 ( -0.728 -1.319 19.147) 19.206 19.792 ( 0.244 0.925 -20.328) 20.350 21.095 ( -11.438 -20.146 11.879) 26.035 ======================= Grid point 105 (36/85) ======================= q-point: ( 0.44 0.22 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -0.215 17.725 16.180) 24.001 2.289 ( 5.017 2.292 16.081) 17.001 2.437 ( -5.314 -5.140 -3.753) 8.291 2.908 ( -9.721 -17.399 5.319) 20.628 3.028 ( 0.546 -6.103 -2.589) 6.652 3.447 ( -6.975 6.556 16.714) 19.261 3.758 ( -11.599 4.152 9.561) 15.594 3.903 ( 6.076 2.242 25.481) 26.291 4.113 ( -9.767 -7.326 -9.983) 15.771 4.390 ( -5.553 -1.703 0.683) 5.849 4.604 ( 12.340 3.664 7.385) 14.841 4.685 ( -1.618 -6.561 -8.298) 10.702 5.029 ( 9.080 -3.075 -0.075) 9.587 5.423 ( -0.461 0.150 -7.213) 7.229 5.644 ( 0.885 0.814 10.052) 10.123 5.672 ( -1.930 6.567 -4.967) 8.457 5.845 ( 3.022 2.635 -8.723) 9.600 5.868 ( 6.246 4.992 -8.162) 11.426 6.095 ( -6.058 0.684 -12.701) 14.089 6.163 ( 1.349 -0.174 -2.349) 2.715 6.542 ( 1.609 -3.746 -10.607) 11.364 6.616 ( -1.394 -1.247 -8.963) 9.156 6.740 ( -0.220 -4.635 -2.836) 5.439 6.982 ( 3.230 -5.295 -5.767) 8.469 7.309 ( 7.975 4.168 -3.824) 9.777 7.431 ( 1.942 6.256 -0.717) 6.589 7.579 ( -3.962 -2.772 6.809) 8.351 7.794 ( -6.661 2.585 8.016) 10.738 7.894 ( 2.023 -3.997 7.233) 8.508 8.109 ( -4.910 -4.119 6.523) 9.144 8.404 ( 5.713 15.998 -22.718) 28.367 8.920 ( 9.604 4.888 8.130) 13.499 18.599 ( -2.694 -1.593 -2.908) 4.272 19.018 ( -1.779 -1.884 18.896) 19.073 19.637 ( 0.212 0.869 -20.280) 20.300 20.853 ( -9.858 -11.497 9.593) 17.927 ======================= Grid point 106 (37/85) ======================= q-point: ( 0.56 0.22 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.069 7.190 10.325) 12.582 2.046 ( -6.591 -9.711 -1.313) 11.810 2.576 ( -16.252 -9.216 5.793) 19.560 2.697 ( 4.661 8.633 12.367) 15.786 3.032 ( 5.173 -10.811 4.963) 12.972 3.491 ( -14.501 -8.230 -14.093) 21.832 3.537 ( -9.186 5.042 12.316) 16.171 3.717 ( -13.487 9.936 7.335) 18.287 4.258 ( -3.894 -3.650 -3.410) 6.334 4.393 ( 10.439 -5.052 19.473) 22.665 4.596 ( 1.942 -0.466 -1.427) 2.455 4.839 ( 7.634 -2.024 4.155) 8.924 5.147 ( 4.743 -5.100 -3.382) 7.742 5.357 ( -10.447 -5.974 -12.524) 17.369 5.439 ( 4.384 6.647 -4.752) 9.273 5.760 ( 1.176 0.761 -3.097) 3.399 5.893 ( 6.422 1.467 -3.229) 7.336 5.974 ( 1.100 7.851 -6.700) 10.379 6.027 ( -0.588 8.033 7.497) 11.004 6.260 ( 5.546 2.459 8.713) 10.616 6.467 ( 3.145 -3.116 -7.964) 9.112 6.556 ( 2.240 -1.496 -7.474) 7.944 6.704 ( 3.802 0.238 -6.693) 7.701 6.921 ( 1.808 -3.604 -7.792) 8.774 7.426 ( 5.954 1.663 -3.031) 6.885 7.512 ( -2.477 -2.382 -1.856) 3.906 7.526 ( 1.698 5.161 0.137) 5.435 7.723 ( -10.247 0.526 5.785) 11.779 7.945 ( -0.226 -6.820 10.772) 12.752 8.044 ( -2.854 -1.591 3.152) 4.540 8.421 ( 0.242 10.151 -15.574) 18.592 9.211 ( 11.668 4.642 7.303) 14.527 18.525 ( -2.445 -0.752 -1.861) 3.163 19.100 ( -2.635 -1.919 13.513) 13.900 19.495 ( -0.162 0.403 -14.532) 14.538 20.692 ( -6.813 -6.236 5.162) 10.580 ======================= Grid point 107 (38/85) ======================= q-point: (-0.33 0.22 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -11.871 -15.102 6.175) 20.177 2.156 ( -5.686 -4.164 8.205) 10.816 2.317 ( -5.378 5.076 8.727) 11.438 2.801 ( -5.955 0.908 -5.487) 8.149 3.046 ( 3.994 -11.876 10.712) 16.485 3.221 ( 1.189 0.795 -5.375) 5.562 3.402 ( -18.861 0.653 -2.031) 18.981 3.662 ( -16.669 12.905 18.162) 27.825 4.206 ( 7.664 -2.203 -8.768) 11.852 4.563 ( -11.423 -10.659 -8.928) 17.995 4.613 ( 4.508 -6.387 10.377) 12.992 4.822 ( 4.488 -1.409 2.934) 5.544 4.953 ( 4.682 -7.738 -3.047) 9.544 5.280 ( -5.619 6.093 1.142) 8.367 5.592 ( 10.394 2.267 -14.433) 17.930 5.848 ( 8.198 4.957 4.200) 10.461 5.935 ( 0.995 4.374 -3.099) 5.453 6.046 ( 3.272 4.135 -1.809) 5.575 6.175 ( -1.915 7.474 12.028) 14.290 6.467 ( 8.990 -0.863 -2.021) 9.255 6.489 ( 5.009 -1.756 -4.585) 7.014 6.542 ( 6.252 0.908 4.493) 7.753 6.749 ( 3.658 5.341 -7.352) 9.796 6.875 ( 4.414 -2.582 -5.869) 7.785 7.375 ( -4.599 -3.896 -5.353) 8.061 7.502 ( 2.824 -0.618 -0.059) 2.892 7.563 ( -11.360 -0.224 1.528) 11.464 7.614 ( 1.573 4.681 -0.453) 4.959 7.894 ( -3.828 -4.774 2.208) 6.505 8.062 ( 1.425 -3.579 5.579) 6.779 8.368 ( -4.979 6.335 -5.600) 9.812 9.498 ( 11.738 3.621 4.021) 12.925 18.473 ( -2.053 -0.407 -0.263) 2.109 19.088 ( -2.364 -0.892 -4.177) 4.882 19.436 ( -1.311 -0.791 5.394) 5.607 20.576 ( -4.665 -3.241 0.188) 5.684 ======================= Grid point 108 (39/85) ======================= q-point: (-0.22 0.22 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -11.435 -16.475 22.133) 29.867 1.874 ( -20.345 -5.700 8.178) 22.656 2.491 ( 8.082 -1.158 -0.434) 8.176 2.742 ( 1.657 9.190 -2.973) 9.800 2.853 ( -27.800 -4.206 -2.530) 28.230 3.085 ( 1.612 -12.944 13.737) 18.943 3.418 ( 7.596 7.135 -2.325) 10.678 3.683 ( -14.950 13.303 19.071) 27.643 3.942 ( -15.195 -10.148 -19.761) 26.914 4.401 ( 11.043 -0.361 -1.260) 11.120 4.635 ( 1.968 -9.059 2.679) 9.650 4.914 ( 4.337 -7.842 -1.110) 9.030 5.138 ( 8.727 4.920 3.637) 10.658 5.231 ( 0.090 3.029 0.385) 3.055 5.596 ( 3.484 2.299 -11.802) 12.518 5.949 ( -0.123 3.430 -1.290) 3.666 6.060 ( 1.270 4.657 0.508) 4.854 6.116 ( 4.624 -0.304 -0.790) 4.701 6.326 ( 2.948 6.019 6.499) 9.336 6.473 ( 5.723 -1.016 -3.610) 6.842 6.592 ( 2.632 0.774 1.418) 3.088 6.735 ( 7.682 4.277 -3.348) 9.408 6.817 ( 8.634 -1.703 -0.233) 8.803 6.933 ( 6.088 1.393 -5.224) 8.142 7.226 ( -4.666 -0.073 -1.721) 4.974 7.367 ( -11.384 -0.973 1.143) 11.483 7.507 ( -0.544 -1.825 -1.031) 2.165 7.679 ( 0.384 2.637 1.207) 2.925 7.801 ( -2.104 -1.606 -3.042) 4.032 8.057 ( 1.101 -6.341 -1.664) 6.647 8.320 ( -7.703 4.725 8.727) 12.562 9.705 ( 9.152 1.342 -4.845) 10.442 18.448 ( -1.458 -0.216 2.404) 2.820 18.959 ( -2.145 -0.347 -13.939) 14.107 19.525 ( -0.717 -0.774 22.145) 22.170 20.468 ( -3.403 -1.638 -4.748) 6.067 ======================= Grid point 109 (40/85) ======================= q-point: (-0.11 0.22 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -11.163 -17.762 28.047) 35.025 1.543 ( -21.640 -7.240 11.778) 25.679 2.271 ( -36.160 3.431 12.757) 38.498 2.672 ( 14.678 -0.251 -2.619) 14.912 2.906 ( 5.491 5.427 -7.068) 10.467 3.112 ( 2.141 -11.539 13.672) 18.018 3.442 ( 1.261 -8.259 -4.711) 9.591 3.629 ( -7.720 8.191 8.721) 14.239 3.815 ( -1.602 15.769 1.747) 15.947 4.495 ( 2.960 -16.358 2.774) 16.853 4.667 ( 8.910 5.266 -2.725) 10.703 4.935 ( 2.428 -1.504 2.737) 3.956 5.053 ( -7.566 3.114 -6.695) 10.572 5.402 ( 12.812 -7.740 -13.108) 19.896 5.683 ( 5.511 8.433 5.653) 11.551 5.907 ( -5.943 -3.920 -0.479) 7.135 6.062 ( -1.213 8.241 -6.672) 10.673 6.140 ( 3.541 -2.208 -9.539) 10.412 6.400 ( 1.478 -2.416 2.998) 4.124 6.617 ( 1.733 1.499 1.524) 2.752 6.661 ( 5.140 7.288 7.833) 11.870 6.830 ( 1.634 -1.957 -4.872) 5.499 6.861 ( 8.044 -1.836 -11.017) 13.764 7.013 ( 7.122 2.572 -5.502) 9.360 7.185 ( -7.448 1.858 -0.663) 7.704 7.281 ( 0.285 2.391 7.747) 8.113 7.442 ( -2.568 -1.681 -2.810) 4.161 7.651 ( -3.747 -0.966 1.865) 4.295 7.804 ( 2.061 2.220 -0.422) 3.058 7.974 ( -0.148 -7.117 -1.449) 7.265 8.336 ( -7.219 3.351 14.440) 16.488 9.681 ( -0.141 -2.496 -23.637) 23.769 18.464 ( -0.678 -0.012 6.140) 6.177 18.822 ( -0.767 -0.053 -10.503) 10.531 19.791 ( 6.258 0.994 35.365) 35.928 20.350 ( -2.500 -0.765 -9.229) 9.592 ======================= Grid point 113 (41/85) ======================= q-point: ( 0.33 0.33 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -0.000 20.948 14.448) 25.447 2.084 ( -0.000 18.492 24.921) 31.032 2.604 ( -0.000 -14.344 3.110) 14.677 2.836 ( 0.000 -17.688 -9.170) 19.924 3.199 ( 0.000 -11.485 -4.658) 12.394 3.648 ( -0.000 1.206 40.053) 40.071 3.799 ( -0.000 2.842 12.485) 12.805 4.003 ( -0.000 12.131 18.150) 21.831 4.037 ( -0.000 -5.698 8.867) 10.540 4.559 ( 0.000 0.047 -3.566) 3.567 4.565 ( 0.000 -11.504 -16.220) 19.886 4.764 ( 0.000 -6.478 -2.762) 7.042 4.818 ( 0.000 0.529 -1.717) 1.797 5.370 ( 0.000 1.888 -13.245) 13.379 5.556 ( -0.000 7.025 3.870) 8.020 5.695 ( 0.000 13.617 -8.471) 16.037 5.766 ( -0.000 2.676 3.884) 4.716 5.821 ( 0.000 4.605 -9.070) 10.172 6.104 ( 0.000 -12.162 -3.055) 12.540 6.260 ( 0.000 -2.753 -17.239) 17.458 6.404 ( 0.000 0.557 -11.998) 12.011 6.734 ( 0.000 -9.302 -5.255) 10.683 6.785 ( 0.000 -7.099 -5.420) 8.932 6.913 ( 0.000 -0.014 -2.748) 2.748 7.103 ( 0.000 8.631 -4.152) 9.578 7.405 ( 0.000 7.234 -1.791) 7.452 7.728 ( -0.000 -2.993 11.851) 12.223 7.746 ( 0.000 -3.573 0.433) 3.599 7.949 ( -0.000 1.817 6.487) 6.736 8.210 ( -0.000 -7.281 6.194) 9.559 8.292 ( 0.000 26.416 -15.691) 30.724 8.725 ( -0.000 4.963 5.295) 7.257 18.655 ( 0.000 -2.200 -3.298) 3.964 19.049 ( -0.000 -2.152 19.996) 20.112 19.634 ( 0.000 1.129 -19.915) 19.947 21.060 ( -0.000 -18.564 6.246) 19.586 ======================= Grid point 114 (42/85) ======================= q-point: ( 0.44 0.33 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -5.235 16.752 14.921) 23.036 2.346 ( -8.050 -12.112 5.105) 15.413 2.532 ( 3.394 11.936 13.089) 18.036 2.723 ( 6.556 -14.237 3.912) 16.155 3.029 ( -4.661 -7.558 -2.117) 9.129 3.828 ( -9.328 1.757 19.967) 22.108 3.972 ( -6.082 -0.682 2.471) 6.600 3.994 ( 5.869 -2.402 22.180) 23.069 4.096 ( -7.588 -9.449 -13.501) 18.142 4.461 ( 0.131 -0.877 -0.945) 1.296 4.530 ( 7.836 6.061 11.872) 15.463 4.646 ( -5.902 -2.386 0.166) 6.369 4.850 ( 4.729 -2.897 -7.157) 9.054 5.342 ( 3.006 2.873 -8.307) 9.290 5.635 ( 3.846 4.734 -14.363) 15.604 5.718 ( -2.059 5.974 -10.735) 12.457 5.744 ( -2.712 -2.086 5.015) 6.071 5.883 ( 2.425 2.744 10.274) 10.907 6.058 ( 4.954 -2.573 -0.650) 5.620 6.109 ( 0.028 0.706 -10.386) 10.410 6.365 ( 3.499 -0.108 -9.291) 9.929 6.561 ( -2.791 -5.616 -8.784) 10.793 6.684 ( -1.097 -3.751 -3.390) 5.173 6.875 ( -0.350 -0.904 -4.666) 4.765 7.210 ( 5.796 6.869 -3.835) 9.771 7.456 ( 0.747 6.600 -3.762) 7.633 7.652 ( -4.605 -2.343 1.283) 5.323 7.839 ( 5.222 -3.055 4.268) 7.404 7.978 ( -4.053 0.982 5.875) 7.204 8.154 ( -2.971 -6.563 3.037) 7.818 8.431 ( -0.520 19.301 -5.982) 20.213 8.866 ( 7.161 3.772 3.973) 9.016 18.602 ( -1.579 -1.039 -2.134) 2.851 19.166 ( -1.079 -2.294 13.785) 14.016 19.501 ( -0.110 0.675 -12.677) 12.696 20.902 ( -4.305 -12.617 2.862) 13.635 ======================= Grid point 115 (43/85) ======================= q-point: ( 0.56 0.33 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( -9.253 -12.297 7.252) 17.013 2.191 ( -5.335 8.014 12.086) 15.451 2.655 ( -0.926 -7.668 2.194) 8.029 2.861 ( -0.955 9.513 15.256) 18.005 2.926 ( 1.102 -5.832 3.429) 6.855 3.530 ( -17.149 -11.981 -15.984) 26.327 3.852 ( -5.531 1.194 9.694) 11.224 3.972 ( -3.680 3.519 4.813) 7.006 4.278 ( 9.336 -2.733 7.932) 12.552 4.346 ( -8.990 -7.124 1.577) 11.578 4.611 ( -2.754 5.228 8.254) 10.151 4.699 ( 2.660 -6.287 -5.162) 8.559 4.992 ( 12.350 5.678 7.367) 15.461 5.293 ( -1.686 -4.087 -14.550) 15.207 5.493 ( -5.638 3.059 -8.228) 10.433 5.641 ( 3.602 -0.202 -8.677) 9.397 5.817 ( 3.759 -0.007 3.625) 5.222 6.014 ( -0.959 5.425 -0.042) 5.509 6.100 ( 6.350 5.048 -2.119) 8.384 6.210 ( 7.869 -1.012 7.307) 10.786 6.361 ( 3.128 1.006 -4.981) 5.967 6.439 ( 0.793 -2.374 -7.365) 7.779 6.636 ( -0.598 1.439 -0.476) 1.629 6.816 ( 0.212 -2.133 -5.448) 5.855 7.336 ( 5.509 4.732 -2.641) 7.728 7.471 ( 0.098 0.861 -6.437) 6.495 7.587 ( -2.587 2.982 -0.236) 3.955 7.918 ( 4.764 -3.804 2.400) 6.552 7.928 ( -7.597 -0.509 4.861) 9.033 8.046 ( -3.584 -4.286 -2.640) 6.179 8.528 ( -4.213 12.039 2.426) 12.984 9.087 ( 11.759 2.767 2.443) 12.325 18.551 ( -2.299 -0.236 -0.702) 2.415 19.154 ( -1.479 -0.462 -7.848) 8.000 19.477 ( -1.034 -1.472 10.331) 10.487 20.739 ( -4.529 -7.193 -0.986) 8.557 ======================= Grid point 116 (44/85) ======================= q-point: (-0.33 0.33 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -10.417 -14.373 15.319) 23.447 2.260 ( -3.744 -2.941 7.651) 9.011 2.581 ( -10.461 4.472 8.223) 14.037 2.817 ( -4.826 -2.671 -9.297) 10.810 3.005 ( -0.401 -8.572 8.285) 11.928 3.206 ( -1.450 3.920 0.609) 4.224 3.791 ( -20.039 4.980 4.827) 21.205 3.939 ( 5.687 -0.807 -11.402) 12.767 4.151 ( -6.477 -4.593 12.390) 14.716 4.502 ( 5.451 -5.920 5.974) 10.023 4.594 ( 2.165 -7.942 -6.627) 10.568 4.677 ( -2.965 3.732 5.379) 7.187 4.859 ( -8.216 -8.114 -11.937) 16.608 5.356 ( 5.561 3.427 0.954) 6.601 5.472 ( 0.997 8.266 -4.815) 9.618 5.741 ( 11.190 2.419 1.804) 11.590 5.910 ( 3.966 -0.672 4.929) 6.362 6.022 ( 1.294 3.479 -7.849) 8.682 6.229 ( 7.453 2.009 -6.384) 10.017 6.352 ( 3.189 4.105 -3.121) 6.063 6.402 ( 1.056 0.087 2.919) 3.105 6.461 ( 6.848 0.970 4.327) 8.159 6.709 ( 4.242 3.946 3.558) 6.799 6.757 ( 0.486 -2.980 -4.077) 5.073 7.367 ( -3.278 -0.762 -5.394) 6.358 7.450 ( 4.070 2.008 -0.956) 4.638 7.609 ( 0.493 5.143 -2.621) 5.794 7.794 ( -11.116 -1.472 3.741) 11.821 7.912 ( -3.361 -5.590 -1.303) 6.651 7.965 ( 4.182 -1.776 -5.214) 6.916 8.570 ( -7.015 6.801 9.170) 13.399 9.324 ( 12.876 1.083 -1.155) 12.973 18.513 ( -2.292 0.032 1.256) 2.613 19.024 ( -1.586 0.350 -15.371) 15.457 19.570 ( -1.640 -2.147 20.488) 20.666 20.593 ( -3.837 -3.484 -5.408) 7.490 ======================= Grid point 117 (45/85) ======================= q-point: (-0.22 0.33 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -10.173 -13.090 24.017) 29.183 2.135 ( -10.907 -5.245 4.541) 12.927 2.417 ( -4.466 -4.739 -4.713) 8.038 2.789 ( -0.620 6.446 -0.671) 6.510 2.973 ( 0.104 -6.475 7.242) 9.715 3.311 ( -2.050 2.854 8.560) 9.253 3.476 ( -18.554 5.427 0.471) 19.337 3.859 ( -5.757 -11.933 -13.957) 19.244 4.172 ( -5.570 3.220 14.480) 15.845 4.275 ( -0.586 -2.855 -1.861) 3.458 4.623 ( 5.509 -6.791 -13.948) 16.462 4.640 ( -4.055 2.541 4.855) 6.817 4.892 ( 13.285 -2.045 1.435) 13.518 5.361 ( -3.940 1.103 -1.334) 4.304 5.572 ( 2.936 7.089 0.088) 7.674 5.923 ( 6.076 -0.078 -4.519) 7.573 5.987 ( 1.847 -1.118 -5.245) 5.673 6.058 ( 4.896 3.249 4.051) 7.137 6.290 ( 3.664 3.048 -3.218) 5.750 6.434 ( 11.380 -0.452 -9.334) 14.725 6.506 ( 1.465 5.433 9.878) 11.368 6.637 ( 8.062 3.489 0.728) 8.815 6.703 ( -0.133 -5.269 0.491) 5.294 6.838 ( 3.907 2.461 -1.633) 4.898 7.289 ( -2.436 3.590 -1.215) 4.505 7.498 ( 0.170 -0.704 0.759) 1.049 7.559 ( -10.483 -0.953 -0.373) 10.533 7.702 ( 0.273 2.848 1.840) 3.401 7.790 ( -2.457 -2.088 -5.853) 6.683 7.953 ( 1.883 -4.563 -3.166) 5.864 8.589 ( -7.817 4.224 13.455) 16.124 9.483 ( 10.196 -1.567 -8.638) 13.455 18.502 ( -1.621 0.082 4.180) 4.484 18.875 ( -1.774 0.291 -14.223) 14.336 19.718 ( -0.208 -1.448 24.527) 24.571 20.449 ( -3.262 -1.395 -9.921) 10.536 ======================= Grid point 118 (46/85) ======================= q-point: (-0.11 0.33 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -12.109 -10.869 19.799) 25.628 1.905 ( -16.790 -4.408 11.236) 20.678 2.419 ( 11.367 -0.807 -2.820) 11.740 2.759 ( -0.488 -3.509 -1.484) 3.841 2.975 ( -13.731 4.106 5.902) 15.500 3.204 ( -12.635 0.301 17.840) 21.863 3.367 ( -3.601 -4.155 -1.077) 5.603 3.596 ( 3.562 -5.120 -6.448) 8.971 4.238 ( -4.146 6.571 11.401) 13.797 4.353 ( -1.667 -0.129 5.740) 5.979 4.562 ( 11.337 0.265 -15.077) 18.866 4.668 ( 3.424 0.213 -1.325) 3.677 5.056 ( 10.367 -3.330 -6.380) 12.620 5.272 ( -8.048 -0.404 5.871) 9.970 5.685 ( 4.263 3.455 -1.802) 5.776 5.921 ( 2.804 -0.811 -10.186) 10.596 5.947 ( -0.912 -1.509 -2.078) 2.725 6.138 ( -0.759 4.544 -3.464) 5.764 6.370 ( 3.280 -1.591 2.538) 4.442 6.506 ( 10.305 -5.122 -11.730) 16.432 6.683 ( 1.664 2.889 1.050) 3.495 6.691 ( 4.057 0.578 8.792) 9.700 6.763 ( 2.408 4.115 -5.216) 7.066 6.892 ( 5.910 4.262 -5.282) 8.999 7.310 ( -3.831 3.439 0.023) 5.148 7.394 ( -6.051 -0.310 5.642) 8.279 7.463 ( -2.856 -1.335 -0.169) 3.157 7.687 ( -1.222 -1.242 -0.908) 1.965 7.796 ( 1.978 2.996 0.622) 3.644 7.899 ( 0.563 -5.911 -0.330) 5.947 8.614 ( -7.692 3.700 14.559) 16.877 9.451 ( 2.341 -4.030 -20.707) 21.225 18.534 ( -0.545 0.104 8.065) 8.084 18.752 ( -0.812 0.020 -9.961) 9.994 19.958 ( 4.913 -0.661 28.647) 29.073 20.293 ( -2.692 -0.405 -13.933) 14.196 ======================= Grid point 123 (47/85) ======================= q-point: ( 0.44 0.44 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -0.000 -3.660 13.479) 13.967 2.395 ( -0.000 -18.789 6.987) 20.046 2.509 ( -0.000 10.681 -0.655) 10.701 2.810 ( -0.000 6.540 13.228) 14.756 3.050 ( -0.000 3.014 9.675) 10.133 3.883 ( 0.000 -6.577 -11.070) 12.876 3.953 ( 0.000 -13.591 -15.550) 20.652 4.048 ( -0.000 -14.040 22.120) 26.200 4.055 ( -0.000 3.153 5.666) 6.484 4.543 ( -0.000 2.470 11.396) 11.660 4.598 ( -0.000 1.589 8.862) 9.003 4.664 ( 0.000 -1.829 -4.936) 5.264 4.795 ( -0.000 12.658 1.655) 12.766 5.271 ( 0.000 -0.601 -9.766) 9.785 5.491 ( 0.000 -0.902 -15.442) 15.468 5.715 ( 0.000 8.376 -14.038) 16.347 5.817 ( -0.000 -3.507 8.845) 9.515 5.947 ( 0.000 -1.453 -4.824) 5.038 5.963 ( -0.000 0.689 14.215) 14.232 6.052 ( 0.000 2.670 -2.246) 3.489 6.292 ( 0.000 -0.064 -5.244) 5.245 6.425 ( 0.000 -8.637 -8.922) 12.418 6.676 ( -0.000 2.219 -0.048) 2.220 6.866 ( 0.000 3.966 -6.098) 7.274 7.200 ( 0.000 6.827 -2.341) 7.217 7.463 ( 0.000 3.746 -5.252) 6.451 7.713 ( -0.000 0.674 0.864) 1.096 7.751 ( 0.000 -0.230 -4.368) 4.374 8.038 ( -0.000 -2.508 1.892) 3.142 8.149 ( -0.000 -6.728 5.215) 8.512 8.605 ( -0.000 15.165 3.493) 15.562 8.851 ( -0.000 2.666 1.020) 2.855 18.596 ( 0.000 -0.233 -1.126) 1.150 19.180 ( 0.000 -0.214 -9.702) 9.705 19.496 ( -0.000 -1.915 12.769) 12.912 20.826 ( 0.000 -9.920 -2.079) 10.135 ======================= Grid point 124 (48/85) ======================= q-point: ( 0.56 0.44 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( -8.354 -13.882 11.512) 19.875 2.322 ( 1.304 -12.526 10.468) 16.376 2.676 ( 1.212 16.551 -1.149) 16.635 2.899 ( 2.144 -3.099 6.747) 7.728 3.169 ( -9.471 5.674 12.585) 16.741 3.577 ( -14.226 -8.475 -9.586) 19.134 3.745 ( 4.510 -5.571 -13.774) 15.528 4.060 ( 1.326 -14.767 14.032) 20.414 4.162 ( 5.405 -1.682 3.435) 6.621 4.525 ( -11.387 4.728 2.017) 12.493 4.581 ( -1.037 -1.977 -9.133) 9.402 4.733 ( 9.631 -0.742 6.501) 11.644 5.049 ( -3.255 11.014 9.661) 15.008 5.164 ( 2.539 0.783 -4.798) 5.485 5.352 ( 2.759 -5.163 -12.414) 13.725 5.674 ( -2.144 6.609 -7.458) 10.193 5.854 ( -2.291 0.540 8.407) 8.731 5.910 ( 4.614 -0.548 -11.759) 12.644 6.086 ( -0.088 2.053 1.238) 2.399 6.150 ( 6.799 0.016 7.994) 10.495 6.289 ( 3.611 1.312 1.897) 4.285 6.324 ( 2.735 -3.989 -3.296) 5.853 6.704 ( 0.171 1.372 0.635) 1.521 6.829 ( -5.292 6.330 -2.898) 8.745 7.286 ( 4.205 5.683 -1.765) 7.286 7.439 ( -0.773 0.910 -4.635) 4.787 7.649 ( -3.012 2.765 -4.575) 6.135 7.801 ( 4.930 1.523 -4.541) 6.873 7.974 ( -1.460 -6.729 -1.707) 7.094 8.101 ( -5.030 -3.515 4.424) 7.565 8.753 ( -2.930 9.244 9.146) 13.329 8.939 ( 7.751 1.459 -1.132) 7.968 18.580 ( -1.311 0.229 0.210) 1.348 19.060 ( -0.520 0.865 -16.886) 16.916 19.615 ( -0.836 -3.218 21.716) 21.969 20.697 ( -1.871 -5.838 -6.358) 8.832 ======================= Grid point 125 (49/85) ======================= q-point: (-0.33 -0.56 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -8.393 -10.963 17.210) 22.064 2.295 ( -0.725 -9.596 6.675) 11.712 2.796 ( -0.203 8.843 -6.871) 11.201 2.844 ( -15.530 -9.334 -6.545) 19.265 3.006 ( 0.720 -2.391 8.529) 8.887 3.403 ( -9.698 6.904 9.992) 15.543 3.703 ( 6.047 -4.283 -9.358) 11.937 4.040 ( 4.151 -13.566 -4.421) 14.859 4.100 ( -7.519 -2.574 -0.944) 8.004 4.466 ( -3.932 3.025 9.898) 11.072 4.524 ( 0.568 -1.071 -2.198) 2.510 4.755 ( -4.151 -10.873 -15.432) 19.329 4.998 ( -3.245 6.847 8.316) 11.250 5.214 ( 3.752 0.335 -4.148) 5.603 5.512 ( 4.278 10.356 5.467) 12.467 5.680 ( 2.691 1.926 5.958) 6.815 5.873 ( 4.321 -0.331 -12.046) 12.802 5.910 ( 2.965 0.140 3.725) 4.763 6.106 ( 3.532 2.133 -6.452) 7.658 6.262 ( 2.631 5.138 -3.360) 6.679 6.382 ( 5.235 -1.075 5.550) 7.705 6.465 ( 5.101 1.290 10.426) 11.679 6.700 ( 0.734 -0.825 -3.179) 3.366 6.801 ( -4.574 5.058 3.876) 7.844 7.373 ( 0.020 1.733 -4.274) 4.612 7.414 ( 1.820 4.116 0.604) 4.541 7.615 ( 0.599 2.291 -4.800) 5.353 7.834 ( 1.319 2.589 -10.566) 10.959 7.869 ( 0.737 -8.169 1.074) 8.272 7.981 ( -8.813 -2.384 1.981) 9.342 8.834 ( -6.100 4.673 13.372) 15.423 9.091 ( 11.714 -0.547 -4.689) 12.630 18.564 ( -1.853 0.248 2.186) 2.877 18.920 ( -0.837 0.909 -16.108) 16.156 19.750 ( -1.246 -3.094 23.040) 23.281 20.551 ( -2.527 -2.340 -10.694) 11.235 ======================= Grid point 126 (50/85) ======================= q-point: (-0.22 0.44 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -8.592 -7.503 19.266) 22.390 2.177 ( -3.973 -10.290 -3.732) 11.644 2.496 ( -9.873 -3.849 0.924) 10.637 2.733 ( -0.060 -3.527 -11.676) 12.198 3.133 ( -2.447 5.302 15.163) 16.248 3.406 ( -3.178 2.805 2.934) 5.155 3.632 ( -2.113 -6.448 -3.516) 7.642 3.860 ( -3.953 -3.104 -10.274) 11.438 4.076 ( 3.349 -9.033 5.600) 11.144 4.274 ( -10.593 -7.783 -8.776) 15.805 4.510 ( -3.151 5.854 1.918) 6.920 4.663 ( 10.259 -1.253 -6.539) 12.230 5.068 ( -12.475 11.684 12.722) 21.307 5.266 ( 8.802 -2.783 -4.316) 10.191 5.599 ( 0.774 1.628 2.695) 3.243 5.760 ( 1.170 -3.366 -7.415) 8.227 5.948 ( 6.040 5.371 1.403) 8.203 6.044 ( 6.035 0.272 5.700) 8.305 6.161 ( 6.249 3.528 -5.390) 8.974 6.291 ( 0.160 4.949 -6.374) 8.071 6.536 ( 7.217 -2.654 9.115) 11.925 6.599 ( 1.436 1.937 8.370) 8.710 6.696 ( 0.805 2.435 -2.038) 3.276 6.813 ( -0.348 2.952 -2.863) 4.127 7.362 ( -1.429 3.900 1.594) 4.448 7.475 ( 1.645 0.704 -2.660) 3.206 7.634 ( 0.810 1.351 -0.683) 1.717 7.731 ( -1.842 -3.350 -5.793) 6.940 7.808 ( -6.379 -3.410 2.178) 7.554 7.868 ( 0.446 -0.056 -4.077) 4.102 8.872 ( -7.475 2.733 15.546) 17.465 9.206 ( 10.609 -3.140 -10.271) 15.097 18.567 ( -1.387 0.073 5.169) 5.352 18.790 ( -1.003 0.536 -13.280) 13.329 19.899 ( -0.188 -2.281 23.178) 23.291 20.389 ( -2.846 -0.300 -14.960) 15.232 ======================= Grid point 127 (51/85) ======================= q-point: (-0.11 0.44 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -11.373 -2.963 12.982) 17.512 2.034 ( 3.860 -5.841 -5.772) 9.073 2.372 ( -8.586 -1.018 10.410) 13.532 2.623 ( 4.205 -7.988 -8.615) 12.478 3.185 ( -9.423 1.523 4.803) 10.686 3.388 ( 4.364 -6.688 -3.777) 8.834 3.497 ( -10.755 -4.365 6.484) 13.295 3.637 ( -8.564 -1.164 8.410) 12.060 4.091 ( 5.811 -3.849 -6.358) 9.434 4.190 ( 9.368 -1.970 -6.736) 11.705 4.555 ( -2.632 8.442 4.565) 9.952 4.766 ( 8.849 -0.420 -8.136) 12.028 5.046 ( -14.192 13.195 11.981) 22.783 5.365 ( 4.393 -1.741 4.477) 6.509 5.619 ( -0.689 -0.822 -5.587) 5.689 5.700 ( 7.815 -6.080 -6.359) 11.767 6.006 ( -3.713 2.272 1.969) 4.778 6.138 ( 3.585 0.669 -6.107) 7.113 6.230 ( 1.298 -0.926 -4.162) 4.457 6.298 ( 4.885 -2.931 0.086) 5.697 6.698 ( 4.088 0.120 9.421) 10.270 6.702 ( -0.147 4.140 -3.873) 5.671 6.760 ( 2.328 6.698 0.227) 7.094 6.809 ( 4.322 4.782 -5.110) 8.226 7.396 ( -2.512 2.419 1.763) 3.908 7.457 ( -0.238 -1.762 -2.086) 2.741 7.555 ( -6.666 -1.177 4.407) 8.077 7.657 ( 0.841 -3.242 -2.111) 3.959 7.804 ( 0.190 2.332 -0.174) 2.346 7.838 ( 1.730 -2.578 0.418) 3.133 8.901 ( -7.773 3.238 15.758) 17.867 9.187 ( 5.016 -4.940 -17.892) 19.227 18.611 ( -0.170 -0.134 9.100) 9.102 18.684 ( -0.574 -0.046 -9.587) 9.604 20.092 ( 3.084 -1.619 23.160) 23.420 20.205 ( -2.766 0.388 -18.504) 18.713 ======================= Grid point 133 (52/85) ======================= q-point: (-0.44 -0.44 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -0.000 -10.804 10.155) 14.828 2.234 ( -0.000 -12.846 11.513) 17.251 2.815 ( 0.000 15.289 -4.951) 16.071 2.909 ( -0.000 -2.202 7.606) 7.919 3.245 ( 0.000 -12.651 -10.493) 16.436 3.503 ( 0.000 -5.991 -15.214) 16.352 3.781 ( -0.000 10.525 18.576) 21.351 3.962 ( -0.000 -17.846 6.129) 18.869 4.130 ( -0.000 -0.067 1.265) 1.267 4.495 ( 0.000 -0.845 -9.476) 9.514 4.517 ( 0.000 -9.869 -10.186) 14.183 4.739 ( -0.000 7.078 1.930) 7.336 5.074 ( 0.000 -7.475 -11.213) 13.477 5.200 ( -0.000 5.313 7.328) 9.051 5.394 ( -0.000 13.117 13.700) 18.967 5.669 ( 0.000 7.776 -8.727) 11.689 5.733 ( 0.000 -5.312 -6.890) 8.700 6.002 ( 0.000 -1.914 -2.420) 3.085 6.093 ( -0.000 -1.334 1.738) 2.191 6.126 ( -0.000 5.680 7.409) 9.336 6.305 ( -0.000 2.418 6.576) 7.007 6.314 ( -0.000 0.816 9.086) 9.123 6.685 ( 0.000 -0.177 -3.883) 3.887 6.952 ( -0.000 7.272 0.520) 7.291 7.289 ( -0.000 4.777 -0.433) 4.797 7.433 ( 0.000 2.013 -1.783) 2.689 7.614 ( 0.000 -0.130 -11.143) 11.144 7.771 ( 0.000 5.646 -3.092) 6.438 7.880 ( 0.000 -9.062 -4.308) 10.034 8.147 ( -0.000 -3.786 4.037) 5.534 8.829 ( 0.000 1.023 -3.739) 3.876 8.966 ( -0.000 4.611 12.162) 13.007 18.600 ( -0.000 0.389 1.260) 1.319 18.933 ( 0.000 1.179 -16.977) 17.018 19.775 ( -0.000 -3.814 23.297) 23.607 20.597 ( 0.000 -2.858 -11.085) 11.448 ======================= Grid point 134 (53/85) ======================= q-point: (-0.33 -0.44 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -4.763 -6.950 12.620) 15.174 2.249 ( 1.275 -8.381 7.490) 11.312 2.769 ( -7.050 -6.531 -15.884) 18.565 2.876 ( -4.573 -6.031 -8.451) 11.345 3.061 ( 1.824 2.118 9.086) 9.506 3.400 ( 5.349 -3.055 -13.131) 14.504 3.798 ( -3.984 -9.898 3.046) 11.096 3.923 ( -8.878 1.769 8.344) 12.311 4.112 ( -4.454 -1.918 -2.302) 5.368 4.353 ( 7.668 -2.053 -10.943) 13.519 4.556 ( 11.823 -4.443 -4.056) 13.266 4.749 ( -9.688 2.943 7.105) 12.369 4.876 ( -3.968 -6.270 -9.128) 11.763 5.363 ( 0.842 9.613 7.286) 12.092 5.583 ( 7.417 6.745 -5.187) 11.288 5.634 ( 0.418 -2.822 -1.386) 3.172 5.806 ( 0.211 7.893 12.454) 14.746 5.926 ( -0.491 -2.173 -1.635) 2.763 6.078 ( -0.652 3.402 0.315) 3.479 6.285 ( 1.371 7.615 3.513) 8.497 6.389 ( 0.810 0.672 8.132) 8.199 6.475 ( 5.147 1.461 11.819) 12.974 6.652 ( 0.774 0.583 -5.061) 5.153 6.954 ( -5.480 2.584 0.777) 6.108 7.350 ( 1.940 3.999 -1.970) 4.862 7.456 ( -0.649 3.533 0.686) 3.657 7.539 ( 2.610 -0.668 -6.916) 7.422 7.749 ( 0.125 -7.963 -6.507) 10.285 7.801 ( 0.943 4.183 -4.586) 6.278 8.088 ( -5.416 -3.625 1.768) 6.753 8.852 ( 7.701 -1.283 -6.959) 10.459 9.080 ( -3.602 1.564 15.401) 15.894 18.612 ( -0.924 0.253 2.961) 3.112 18.809 ( -0.221 1.006 -15.064) 15.099 19.921 ( -0.603 -3.660 22.452) 22.756 20.464 ( -1.318 0.205 -15.649) 15.706 ======================= Grid point 135 (54/85) ======================= q-point: (-0.22 -0.44 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -5.233 -3.679 11.970) 13.572 2.095 ( -8.022 -14.708 -8.257) 18.678 2.468 ( 0.998 -6.248 -9.831) 11.691 2.738 ( -6.489 -0.032 -2.644) 7.007 3.181 ( 3.632 -3.752 3.016) 6.030 3.381 ( 4.413 0.197 -6.917) 8.207 3.653 ( -1.919 -9.934 -2.351) 10.388 3.750 ( -2.060 -4.989 -10.195) 11.536 4.086 ( -5.813 3.693 11.698) 13.575 4.398 ( -7.676 -1.767 -6.449) 10.180 4.466 ( -2.857 -2.916 -3.508) 5.382 4.688 ( 3.253 2.713 3.296) 5.367 4.889 ( 9.331 -0.743 -2.300) 9.639 5.429 ( -3.122 5.069 -3.383) 6.847 5.602 ( 0.261 -3.020 3.359) 4.525 5.722 ( 0.615 5.293 -1.871) 5.648 5.946 ( 2.874 0.718 2.589) 3.934 5.985 ( 3.488 3.850 10.908) 12.082 6.170 ( 0.215 7.213 4.959) 8.756 6.354 ( -3.767 7.948 -2.648) 9.185 6.491 ( 5.492 -2.265 10.729) 12.264 6.649 ( 2.717 3.129 8.087) 9.087 6.667 ( 3.226 2.648 -1.780) 4.537 6.861 ( -5.586 1.487 -4.584) 7.378 7.385 ( 2.144 1.348 -4.537) 5.195 7.446 ( -0.202 0.505 -0.553) 0.776 7.613 ( 2.993 2.169 2.691) 4.572 7.637 ( 1.823 -7.738 -3.735) 8.783 7.802 ( 0.074 2.622 -5.609) 6.192 7.948 ( -7.562 -2.205 -0.301) 7.883 8.911 ( 9.687 -3.599 -10.728) 14.896 9.140 ( -5.924 0.310 17.340) 18.327 18.631 ( -0.865 -0.071 5.741) 5.806 18.700 ( -0.242 0.478 -12.263) 12.275 20.058 ( -0.183 -2.943 20.685) 20.894 20.297 ( -2.456 1.922 -19.977) 20.219 ======================= Grid point 143 (55/85) ======================= q-point: (-0.33 -0.33 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -0.000 -7.399 5.482) 9.209 2.252 ( -0.000 -3.530 4.808) 5.965 2.620 ( 0.000 -16.131 -11.993) 20.101 2.763 ( 0.000 -0.340 -14.230) 14.234 3.155 ( -0.000 4.443 9.405) 10.402 3.164 ( 0.000 -10.141 -15.229) 18.296 3.683 ( 0.000 -11.234 -0.233) 11.237 4.017 ( 0.000 -9.885 -18.859) 21.293 4.093 ( 0.000 -7.054 -12.961) 14.756 4.225 ( -0.000 8.153 1.830) 8.356 4.473 ( -0.000 9.206 17.758) 20.003 4.882 ( -0.000 -1.567 2.630) 3.062 4.911 ( -0.000 -1.515 6.082) 6.268 5.433 ( 0.000 0.916 -12.432) 12.466 5.487 ( 0.000 13.694 -2.677) 13.953 5.632 ( -0.000 -2.294 9.763) 10.029 5.878 ( 0.000 -2.165 -0.673) 2.267 6.042 ( -0.000 5.402 13.523) 14.562 6.135 ( -0.000 5.700 6.783) 8.860 6.403 ( -0.000 7.912 4.435) 9.070 6.475 ( -0.000 2.947 7.351) 7.920 6.544 ( -0.000 1.998 13.446) 13.593 6.610 ( 0.000 2.704 -6.324) 6.878 7.012 ( 0.000 -0.146 -1.739) 1.746 7.351 ( 0.000 4.261 -6.916) 8.124 7.422 ( 0.000 -4.142 -2.323) 4.749 7.537 ( -0.000 4.034 4.971) 6.402 7.605 ( 0.000 -7.733 -7.405) 10.707 7.797 ( 0.000 4.502 -6.141) 7.614 8.112 ( -0.000 -3.997 1.196) 4.172 8.698 ( 0.000 -1.943 -10.048) 10.235 9.250 ( -0.000 -1.383 18.184) 18.236 18.650 ( -0.000 0.190 4.200) 4.205 18.703 ( 0.000 0.748 -13.267) 13.288 20.066 ( -0.000 -3.718 20.343) 20.680 20.343 ( 0.000 3.194 -20.638) 20.884 ======================= Grid point 144 (56/85) ======================= q-point: (-0.22 -0.33 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -11.428 -20.128 -12.096) 26.116 2.067 ( 1.503 -9.939 -7.890) 12.779 2.432 ( -5.301 4.233 -0.501) 6.802 2.729 ( 4.139 1.369 -3.023) 5.305 3.011 ( 10.962 -16.238 -14.526) 24.390 3.277 ( -0.669 4.432 7.413) 8.663 3.561 ( -8.087 -7.998 -21.007) 23.888 3.617 ( -1.604 -7.924 3.751) 8.913 4.141 ( 18.286 -6.302 -15.998) 25.100 4.364 ( 1.485 10.921 2.749) 11.359 4.625 ( -13.196 3.868 12.969) 18.902 4.674 ( -11.105 -2.615 4.002) 12.090 5.011 ( -0.446 3.485 8.359) 9.067 5.342 ( 1.180 -1.947 -10.312) 10.561 5.608 ( 2.513 7.507 -3.913) 8.831 5.782 ( 3.858 5.838 11.884) 13.791 5.903 ( 1.987 -1.008 5.230) 5.684 6.069 ( -0.567 -1.788 2.784) 3.357 6.346 ( 1.188 6.614 11.610) 13.415 6.490 ( 0.233 8.682 2.782) 9.120 6.516 ( -4.925 2.765 7.087) 9.062 6.625 ( 2.929 5.110 -3.938) 7.085 6.716 ( 2.840 3.575 11.177) 12.074 6.927 ( -5.942 -0.782 -4.292) 7.372 7.296 ( 1.813 -0.188 -8.882) 9.067 7.435 ( 1.550 -2.003 3.073) 3.982 7.481 ( 2.011 -7.186 -6.193) 9.698 7.643 ( 1.572 2.553 5.950) 6.663 7.781 ( 0.144 3.336 -6.620) 7.414 8.030 ( -5.562 -3.150 -0.219) 6.396 8.643 ( 6.594 -3.478 -12.346) 14.422 9.360 ( -3.045 -2.362 20.331) 20.693 18.609 ( 0.111 0.211 -10.860) 10.863 18.690 ( -0.329 -0.045 6.448) 6.456 20.180 ( -1.768 4.864 -25.276) 25.800 20.186 ( -0.016 -3.199 17.103) 17.400 ======================= Grid point 153 (57/85) ======================= q-point: (-0.22 -0.22 0.11) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 0.000 -15.214 -20.306) 25.373 1.813 ( 0.000 -22.604 -15.637) 27.485 2.455 ( 0.000 -23.048 -18.539) 29.579 2.612 ( -0.000 11.986 4.096) 12.666 2.742 ( -0.000 1.518 4.196) 4.462 3.456 ( -0.000 10.484 6.322) 12.242 3.538 ( 0.000 -2.161 -12.155) 12.345 3.588 ( 0.000 -10.050 -1.390) 10.146 3.608 ( 0.000 -8.685 -17.045) 19.130 4.512 ( -0.000 15.094 2.841) 15.359 4.830 ( 0.000 -9.845 0.846) 9.881 4.897 ( 0.000 -2.889 -3.015) 4.176 4.930 ( -0.000 4.039 14.169) 14.734 5.383 ( -0.000 3.310 8.996) 9.585 5.603 ( 0.000 12.401 -11.474) 16.895 5.846 ( -0.000 5.626 6.105) 8.302 6.023 ( 0.000 -7.581 -0.079) 7.582 6.030 ( -0.000 2.615 17.335) 17.531 6.418 ( -0.000 -0.525 6.186) 6.208 6.542 ( 0.000 6.821 -3.448) 7.643 6.615 ( 0.000 6.268 -4.914) 7.965 6.748 ( -0.000 10.480 7.804) 13.066 6.809 ( -0.000 1.776 13.679) 13.794 6.961 ( -0.000 0.161 0.299) 0.339 7.189 ( 0.000 -2.857 -6.915) 7.482 7.350 ( 0.000 -3.229 -8.309) 8.915 7.435 ( -0.000 -2.588 4.601) 5.279 7.678 ( -0.000 -1.904 2.704) 3.307 7.763 ( 0.000 4.272 -3.918) 5.797 8.057 ( -0.000 -3.035 1.103) 3.229 8.436 ( 0.000 -3.887 -14.836) 15.336 9.533 ( -0.000 -3.694 23.241) 23.533 18.527 ( 0.000 -0.188 -8.805) 8.807 18.750 ( -0.000 -0.013 7.826) 7.826 20.023 ( 0.000 7.269 -31.691) 32.514 20.281 ( -0.000 -3.090 13.423) 13.774 ======================= Grid point 184 (58/85) ======================= q-point: ( 0.22 0.22 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -0.000 0.000 27.508) 27.508 1.205 ( -0.000 0.000 27.508) 27.508 3.190 ( -0.000 0.000 46.926) 46.926 3.229 ( -0.000 0.000 11.373) 11.373 3.229 ( -0.000 0.000 11.373) 11.373 3.305 ( 0.000 -0.000 -26.632) 26.632 3.607 ( -0.000 0.000 18.088) 18.088 3.950 ( -0.000 0.000 5.601) 5.601 3.950 ( -0.000 0.000 5.601) 5.601 4.529 ( -0.000 0.000 9.465) 9.465 4.529 ( -0.000 0.000 9.465) 9.465 5.178 ( 0.000 -0.000 -13.632) 13.632 5.178 ( 0.000 -0.000 -13.632) 13.632 5.282 ( 0.000 -0.000 -5.682) 5.682 5.282 ( 0.000 -0.000 -5.682) 5.682 5.318 ( 0.000 -0.000 -5.007) 5.007 5.748 ( 0.000 -0.000 -10.108) 10.108 5.748 ( 0.000 -0.000 -10.108) 10.108 6.455 ( 0.000 -0.000 -16.987) 16.987 6.455 ( 0.000 -0.000 -16.987) 16.987 6.559 ( 0.000 -0.000 -5.261) 5.261 6.935 ( 0.000 -0.000 -2.732) 2.732 6.935 ( 0.000 -0.000 -2.732) 2.732 7.153 ( 0.000 -0.000 -4.304) 4.304 7.153 ( 0.000 -0.000 -4.304) 4.304 7.172 ( 0.000 -0.000 -3.946) 3.946 7.413 ( 0.000 -0.000 -6.825) 6.825 7.737 ( -0.000 0.000 11.154) 11.154 7.737 ( -0.000 0.000 11.154) 11.154 7.858 ( 0.000 -0.000 -0.616) 0.616 8.424 ( -0.000 0.000 8.429) 8.429 8.424 ( -0.000 0.000 8.429) 8.429 18.768 ( 0.000 -0.000 -5.697) 5.697 18.924 ( -0.000 0.000 20.300) 20.300 19.777 ( 0.000 -0.000 -19.866) 19.866 21.668 ( 0.000 -0.000 -7.468) 7.468 ======================= Grid point 185 (59/85) ======================= q-point: ( 0.33 0.22 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -2.302 -1.329 26.847) 26.978 1.766 ( 17.026 9.830 25.639) 32.309 2.960 ( -13.335 -7.699 -5.531) 16.361 3.166 ( -1.368 -0.790 -3.184) 3.554 3.394 ( -1.625 -0.938 12.247) 12.390 3.556 ( -6.713 -3.876 7.573) 10.836 3.638 ( -2.008 -1.159 41.008) 41.073 3.976 ( -9.019 -5.207 5.591) 11.820 4.091 ( 11.578 6.684 17.587) 22.091 4.491 ( -1.714 -0.990 4.952) 5.333 4.773 ( -13.327 -7.694 -16.551) 22.600 4.807 ( 7.517 4.340 5.220) 10.128 4.937 ( -8.210 -4.740 -12.672) 15.826 5.348 ( 8.261 4.770 -13.504) 16.534 5.393 ( 8.644 4.990 -8.123) 12.869 5.397 ( 9.950 5.745 -8.166) 14.096 5.702 ( 0.076 0.044 4.797) 4.797 5.762 ( 1.860 1.074 -0.629) 2.238 6.237 ( -4.079 -2.355 -15.936) 16.617 6.289 ( -6.550 -3.782 -7.099) 10.373 6.511 ( 3.084 1.780 -14.801) 15.223 6.797 ( -6.798 -3.925 -9.602) 12.402 6.938 ( -5.197 -3.001 1.569) 6.203 7.029 ( 6.694 3.865 -6.447) 10.065 7.060 ( -0.913 -0.527 -7.174) 7.251 7.239 ( 4.668 2.695 -5.183) 7.478 7.637 ( 14.281 8.245 -8.163) 18.400 7.743 ( -4.856 -2.804 9.072) 10.665 7.882 ( 4.024 2.323 4.935) 6.778 7.897 ( 2.149 1.241 6.350) 6.818 8.340 ( -6.682 -3.858 6.535) 10.111 8.637 ( 7.448 4.300 6.666) 10.881 18.695 ( -2.158 -1.246 -5.004) 5.590 19.083 ( -1.122 -0.648 20.770) 20.811 19.618 ( 0.280 0.162 -19.284) 19.287 21.421 ( -14.176 -8.184 -3.431) 16.724 ======================= Grid point 186 (60/85) ======================= q-point: ( 0.44 0.22 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 3.845 2.220 23.185) 23.606 2.299 ( 12.585 7.266 21.664) 26.086 2.591 ( -14.926 -8.618 -5.841) 18.198 3.190 ( 1.567 0.905 7.850) 8.056 3.236 ( -18.626 -10.754 9.849) 23.655 3.491 ( -1.984 -1.146 13.770) 13.959 3.787 ( -9.372 -5.411 3.491) 11.372 4.079 ( -1.524 -0.880 19.161) 19.242 4.181 ( -4.712 -2.721 0.352) 5.452 4.435 ( -4.962 -2.865 -1.181) 5.850 4.593 ( 8.812 5.088 9.958) 14.237 4.697 ( -5.011 -2.893 -9.225) 10.889 4.992 ( 8.856 5.113 -7.352) 12.595 5.365 ( 1.518 0.876 -8.358) 8.540 5.484 ( 3.667 2.117 -9.132) 10.066 5.574 ( 11.575 6.683 -9.198) 16.225 5.796 ( 4.303 2.484 2.459) 5.544 5.801 ( -1.729 -0.998 9.424) 9.633 6.030 ( -4.564 -2.635 -9.559) 10.915 6.161 ( -0.511 -0.295 0.831) 1.019 6.470 ( 3.757 2.169 -14.158) 14.808 6.546 ( -5.776 -3.335 -12.454) 14.127 6.824 ( -4.990 -2.881 0.285) 5.769 6.971 ( -0.547 -0.316 -11.068) 11.086 7.185 ( 9.774 5.643 -5.636) 12.616 7.298 ( 4.996 2.884 -5.958) 8.293 7.686 ( -4.523 -2.611 3.249) 6.150 7.804 ( 2.594 1.498 1.703) 3.446 8.001 ( 8.758 5.057 -11.015) 14.954 8.025 ( 1.179 0.681 13.776) 13.843 8.241 ( -6.498 -3.752 5.782) 9.473 8.876 ( 9.652 5.572 5.529) 12.441 18.606 ( -2.628 -1.517 -3.177) 4.393 19.191 ( -2.171 -1.253 11.876) 12.137 19.492 ( -0.031 -0.018 -9.622) 9.622 21.087 ( -13.436 -7.758 -0.501) 15.523 ======================= Grid point 187 (61/85) ======================= q-point: ( 0.56 0.22 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 6.607 3.815 18.241) 19.772 2.239 ( -13.941 -8.049 1.513) 16.168 2.671 ( 7.358 4.248 15.018) 17.255 2.883 ( -20.082 -11.594 10.060) 25.277 3.316 ( 0.848 0.489 11.833) 11.874 3.528 ( -11.722 -6.767 0.739) 13.555 3.605 ( -11.662 -6.733 1.574) 13.558 3.653 ( -5.437 -3.139 2.630) 6.807 4.262 ( -6.026 -3.479 -9.927) 12.123 4.594 ( 0.331 0.191 1.065) 1.132 4.601 ( 8.193 4.730 24.380) 26.151 4.850 ( 6.611 3.817 5.799) 9.586 5.138 ( 15.301 8.834 -19.050) 25.982 5.266 ( -9.242 -5.336 -9.236) 14.113 5.344 ( -5.075 -2.930 -8.877) 10.637 5.673 ( 3.472 2.005 -4.966) 6.383 5.816 ( 0.153 0.088 -7.192) 7.195 5.925 ( 6.589 3.804 9.180) 11.923 5.983 ( 1.310 0.756 6.490) 6.664 6.287 ( 5.771 3.332 10.046) 12.055 6.404 ( 2.739 1.582 -13.990) 14.343 6.443 ( 2.534 1.463 -8.547) 9.034 6.727 ( -3.453 -1.994 -0.312) 3.999 6.867 ( 0.168 0.097 -11.720) 11.722 7.348 ( 8.606 4.968 -4.876) 11.069 7.361 ( 5.146 2.971 -7.435) 9.518 7.600 ( -4.406 -2.544 0.408) 5.104 7.791 ( -5.863 -3.385 5.518) 8.734 8.035 ( 2.206 1.274 -13.686) 13.922 8.159 ( -0.318 -0.184 16.252) 16.257 8.186 ( -0.413 -0.239 1.406) 1.485 9.152 ( 11.296 6.522 4.202) 13.704 18.533 ( -2.228 -1.286 -1.094) 2.796 19.149 ( -1.528 -0.882 -10.110) 10.263 19.493 ( -1.944 -1.122 13.550) 13.735 20.824 ( -9.448 -5.455 -2.008) 11.093 ======================= Grid point 188 (62/85) ======================= q-point: (-0.33 0.22 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( -10.452 -6.035 13.891) 18.401 2.200 ( 7.272 4.198 13.562) 15.951 2.510 ( -20.458 -11.811 9.820) 25.582 2.804 ( -5.913 -3.414 -0.360) 6.837 3.161 ( -1.728 -0.998 -5.441) 5.795 3.346 ( -7.137 -4.120 1.834) 8.443 3.520 ( -8.869 -5.120 8.993) 13.629 3.617 ( -6.498 -3.752 20.756) 22.071 4.108 ( 2.028 1.171 -11.191) 11.434 4.658 ( -9.739 -5.623 -5.882) 12.691 4.813 ( -0.346 -0.200 11.359) 11.366 4.856 ( -1.944 -1.123 -2.069) 3.053 4.999 ( 5.762 3.327 -4.979) 8.310 5.222 ( -5.363 -3.096 0.131) 6.194 5.323 ( 13.141 7.587 -19.974) 25.084 5.797 ( 1.725 0.996 -3.241) 3.804 5.797 ( 8.891 5.133 5.874) 11.828 6.070 ( 1.728 0.998 4.382) 4.815 6.166 ( 5.725 3.305 11.908) 13.620 6.383 ( 5.249 3.031 -15.273) 16.432 6.406 ( 7.012 4.048 -12.868) 15.204 6.536 ( 2.338 1.350 9.257) 9.643 6.700 ( 1.241 0.717 5.652) 5.831 6.813 ( 2.884 1.665 -8.873) 9.477 7.365 ( 0.338 0.195 -9.232) 9.241 7.488 ( 6.721 3.880 -2.640) 8.197 7.524 ( -1.662 -0.960 -0.186) 1.929 7.653 ( -9.514 -5.493 4.265) 11.785 7.925 ( -2.854 -1.648 -8.511) 9.126 8.187 ( 0.460 0.265 -3.821) 3.858 8.276 ( -1.400 -0.808 16.787) 16.865 9.424 ( 10.776 6.222 0.560) 12.456 18.491 ( -1.663 -0.960 1.346) 2.345 19.007 ( -1.306 -0.754 -15.241) 15.316 19.589 ( -2.612 -1.508 21.451) 21.662 20.623 ( -6.155 -3.554 -5.556) 9.021 ======================= Grid point 189 (63/85) ======================= q-point: (-0.22 0.22 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -10.822 -6.248 25.884) 28.743 2.143 ( -19.998 -11.546 11.235) 25.679 2.491 ( 9.128 5.270 6.031) 12.143 2.588 ( -3.789 -2.187 -7.280) 8.493 2.980 ( -19.914 -11.498 -1.798) 23.065 3.279 ( 8.742 5.047 -0.823) 10.128 3.507 ( -5.219 -3.013 17.238) 18.261 3.626 ( -7.721 -4.458 20.220) 22.099 3.974 ( -13.867 -8.006 -17.618) 23.808 4.305 ( 3.936 2.272 -5.129) 6.853 4.867 ( 0.553 0.319 3.413) 3.472 5.002 ( -3.022 -1.745 -2.343) 4.203 5.010 ( 1.296 0.748 -10.010) 10.121 5.230 ( 8.891 5.133 14.253) 17.565 5.383 ( 6.641 3.834 -15.982) 17.727 5.819 ( 2.432 1.404 -3.712) 4.655 6.041 ( 4.551 2.628 4.589) 6.977 6.100 ( 1.505 0.869 -7.532) 7.730 6.334 ( 3.320 1.917 10.162) 10.861 6.408 ( 5.584 3.224 -4.984) 8.149 6.531 ( 7.998 4.618 -10.362) 13.881 6.582 ( 5.006 2.890 -0.546) 5.806 6.832 ( 4.351 2.512 -8.818) 10.149 6.866 ( 4.125 2.381 10.037) 11.110 7.252 ( -3.931 -2.270 -4.009) 6.056 7.444 ( -9.575 -5.528 4.522) 11.945 7.499 ( -0.439 -0.254 -3.071) 3.112 7.635 ( 5.385 3.109 1.123) 6.319 7.787 ( -3.446 -1.990 -7.297) 8.311 8.137 ( -2.203 -1.272 -3.158) 4.055 8.370 ( -2.294 -1.325 16.218) 16.433 9.602 ( 6.826 3.941 -8.047) 11.264 18.485 ( -0.974 -0.563 4.627) 4.761 18.857 ( -1.367 -0.789 -13.175) 13.270 19.739 ( -0.658 -0.380 25.725) 25.737 20.449 ( -4.040 -2.333 -9.644) 10.713 ======================= Grid point 194 (64/85) ======================= q-point: ( 0.33 0.33 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -0.000 4.531 25.425) 25.825 1.958 ( -0.000 16.867 28.562) 33.170 2.938 ( 0.000 -4.855 -9.591) 10.750 3.039 ( -0.000 -21.945 10.442) 24.303 3.535 ( -0.000 -13.141 7.224) 14.996 3.679 ( -0.000 8.131 10.851) 13.559 3.909 ( -0.000 7.653 13.373) 15.408 4.070 ( -0.000 -2.616 21.877) 22.033 4.202 ( -0.000 -4.060 15.179) 15.712 4.541 ( -0.000 0.225 4.816) 4.822 4.675 ( 0.000 -10.940 -15.876) 19.280 4.776 ( 0.000 0.207 -4.130) 4.135 4.861 ( 0.000 -6.743 -6.958) 9.689 5.190 ( 0.000 6.276 -13.309) 14.714 5.281 ( 0.000 12.429 -13.526) 18.370 5.359 ( 0.000 12.614 -5.839) 13.900 5.780 ( -0.000 1.353 9.569) 9.664 5.811 ( -0.000 1.118 10.774) 10.832 6.132 ( 0.000 -2.658 -12.900) 13.171 6.268 ( 0.000 3.153 -11.657) 12.076 6.321 ( 0.000 -10.452 -10.491) 14.809 6.812 ( 0.000 -2.599 -12.489) 12.756 6.837 ( 0.000 -1.842 -8.203) 8.407 6.922 ( 0.000 -6.210 -7.142) 9.465 6.970 ( 0.000 -1.036 -1.020) 1.454 7.213 ( 0.000 8.571 -6.620) 10.829 7.599 ( 0.000 18.609 -12.682) 22.519 7.800 ( 0.000 -2.682 -0.969) 2.852 7.960 ( -0.000 3.243 17.911) 18.202 7.982 ( -0.000 1.758 9.850) 10.006 8.397 ( -0.000 -6.998 5.037) 8.622 8.659 ( -0.000 6.065 4.053) 7.294 18.659 ( 0.000 -1.447 -4.589) 4.812 19.230 ( -0.000 -1.240 10.455) 10.528 19.493 ( 0.000 0.016 -6.835) 6.835 21.372 ( 0.000 -12.628 -8.232) 15.074 ======================= Grid point 195 (65/85) ======================= q-point: ( 0.44 0.33 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -4.469 9.424 23.383) 25.604 2.423 ( 6.714 13.368 25.560) 29.615 2.683 ( -12.078 -13.159 2.064) 17.980 3.057 ( 10.134 -14.531 9.734) 20.213 3.350 ( -6.314 -21.612 5.379) 23.149 3.771 ( -6.588 12.722 12.132) 18.774 3.970 ( -9.283 -0.567 -5.175) 10.643 4.199 ( -9.490 -9.828 -9.372) 16.567 4.230 ( 2.754 3.654 18.843) 19.390 4.467 ( 1.469 0.664 0.145) 1.619 4.533 ( 1.567 -5.085 6.416) 8.336 4.746 ( -1.319 -3.180 2.096) 4.030 4.797 ( 2.247 2.662 -8.716) 9.386 5.220 ( 6.854 1.727 -8.101) 10.751 5.374 ( 7.053 8.151 -10.010) 14.710 5.469 ( 4.111 10.647 -7.843) 13.848 5.828 ( -3.684 0.887 6.343) 7.389 5.923 ( -1.828 1.524 9.079) 9.385 6.003 ( -1.017 -2.292 -4.956) 5.554 6.163 ( 2.301 -2.882 1.171) 3.869 6.277 ( 5.106 0.413 -9.519) 10.810 6.542 ( -8.834 -2.708 -12.673) 15.684 6.773 ( 1.664 -7.877 -7.145) 10.764 6.860 ( 1.781 -2.579 -8.685) 9.233 7.035 ( 6.914 7.115 -4.893) 11.062 7.251 ( 1.418 8.835 -8.134) 12.092 7.662 ( 1.528 3.452 -7.273) 8.195 7.773 ( 2.116 4.214 -6.321) 7.886 8.031 ( -3.880 0.055 9.620) 10.373 8.170 ( -0.054 6.327 14.645) 15.953 8.329 ( -3.688 -5.019 4.348) 7.596 8.807 ( 7.680 4.942 2.126) 9.377 18.603 ( -1.419 -1.039 -2.713) 3.234 19.183 ( -0.516 -0.349 -14.034) 14.048 19.548 ( -1.023 -1.777 19.345) 19.454 21.123 ( -6.269 -11.176 -7.946) 15.078 ======================= Grid point 196 (66/85) ======================= q-point: ( 0.56 0.33 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -2.661 10.305 19.917) 22.582 2.390 ( -11.616 -12.572 8.392) 19.063 2.779 ( 2.304 7.125 17.555) 19.085 3.055 ( -9.962 -19.885 6.619) 23.205 3.204 ( 9.715 -13.299 14.662) 22.050 3.642 ( -19.560 -12.691 -14.890) 27.665 3.810 ( -6.510 2.779 -3.632) 7.956 3.906 ( -7.576 10.793 13.858) 19.129 4.279 ( -5.853 -1.567 -7.491) 9.635 4.566 ( 0.715 0.428 1.080) 1.364 4.636 ( 8.462 -1.870 13.978) 16.447 4.760 ( 4.327 -2.893 -9.003) 10.399 4.882 ( 8.779 7.790 6.186) 13.267 5.240 ( -0.076 -3.787 -9.500) 10.227 5.370 ( -3.709 3.294 -8.249) 9.626 5.550 ( 6.342 1.745 -6.122) 8.986 5.850 ( -0.921 6.814 -2.697) 7.386 5.883 ( 1.242 -1.738 1.755) 2.765 6.051 ( 2.109 1.765 5.131) 5.822 6.253 ( 2.903 -1.072 -5.275) 6.116 6.292 ( 0.329 2.402 -3.717) 4.438 6.401 ( 3.643 2.188 6.484) 7.753 6.679 ( 1.294 -5.536 -4.649) 7.344 6.783 ( -0.057 -0.341 -8.704) 8.711 7.194 ( 8.457 6.296 -5.163) 11.739 7.295 ( 2.634 8.320 -9.686) 13.037 7.602 ( -1.981 -3.727 -1.775) 4.579 7.823 ( 4.341 5.896 -11.770) 13.862 8.001 ( -6.742 -1.925 6.702) 9.699 8.190 ( -3.161 -6.952 4.956) 9.104 8.390 ( -2.734 8.562 13.012) 15.814 9.029 ( 11.738 4.564 0.358) 12.599 18.555 ( -1.895 -0.522 -0.182) 1.974 19.040 ( -0.643 -0.078 -16.748) 16.760 19.679 ( -2.398 -2.706 23.742) 24.016 20.852 ( -6.644 -7.834 -8.758) 13.499 ======================= Grid point 197 (67/85) ======================= q-point: (-0.33 0.33 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -7.755 -4.273 16.388) 18.627 2.305 ( -0.905 1.460 15.419) 15.514 2.748 ( -14.056 -13.665 6.891) 20.780 2.870 ( -6.363 -6.829 0.479) 9.347 3.170 ( -7.181 -2.235 -5.108) 9.091 3.320 ( 2.861 -12.351 11.192) 16.911 3.741 ( -13.692 4.417 6.305) 15.707 3.845 ( -0.604 -1.515 -5.703) 5.932 4.212 ( -10.394 9.362 12.681) 18.881 4.602 ( 10.974 -3.192 -11.135) 15.956 4.717 ( -3.342 -4.913 -3.199) 6.748 4.798 ( 6.465 -11.422 6.633) 14.706 4.891 ( -9.843 -6.276 -14.816) 18.863 5.178 ( 7.149 12.901 0.546) 14.760 5.337 ( -2.694 3.334 -0.134) 4.289 5.693 ( 9.891 3.607 3.910) 11.231 5.847 ( -0.631 6.479 -3.502) 7.392 5.984 ( 7.110 -2.341 -2.398) 7.860 6.143 ( 6.347 3.533 -6.184) 9.540 6.218 ( 3.603 1.988 -8.189) 9.165 6.344 ( 0.439 4.803 4.019) 6.278 6.555 ( 1.932 -2.856 5.613) 6.588 6.688 ( 4.540 1.430 0.393) 4.776 6.739 ( 1.714 1.329 -0.818) 2.318 7.291 ( 1.118 4.376 -8.066) 9.244 7.375 ( 8.010 4.348 -4.211) 10.040 7.534 ( -1.629 -0.732 -0.207) 1.798 7.796 ( -2.782 2.625 -8.893) 9.681 7.886 ( -6.920 -3.443 1.028) 7.798 8.129 ( 0.180 -7.704 3.673) 8.536 8.513 ( -5.044 7.790 13.387) 16.290 9.266 ( 12.385 3.419 -3.034) 13.202 18.531 ( -1.694 -0.213 2.798) 3.278 18.896 ( -0.841 -0.137 -14.721) 14.746 19.804 ( -2.721 -2.660 24.126) 24.424 20.610 ( -5.260 -4.881 -11.233) 13.330 ======================= Grid point 198 (68/85) ======================= q-point: (-0.22 0.33 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -7.360 -9.023 22.132) 25.008 2.324 ( -8.183 -12.283 4.159) 15.334 2.480 ( -6.472 -4.651 -1.686) 8.146 2.676 ( -4.644 2.050 4.623) 6.866 3.145 ( -1.315 -3.996 0.892) 4.301 3.266 ( -5.179 4.513 -0.487) 6.887 3.588 ( -8.803 -10.050 20.002) 24.053 3.873 ( 0.723 -1.098 -6.563) 6.694 4.161 ( -16.753 3.835 8.614) 19.224 4.339 ( -13.151 1.424 -0.451) 13.235 4.631 ( 12.899 -5.036 -19.945) 24.281 4.772 ( 3.164 -13.851 0.809) 14.231 4.935 ( 11.134 -1.682 -2.653) 11.569 5.321 ( -4.909 3.860 4.613) 7.764 5.389 ( 3.402 12.478 3.782) 13.475 5.807 ( 0.441 4.016 -7.069) 8.142 5.959 ( 3.696 -1.113 -6.873) 7.883 6.022 ( 5.139 3.422 2.799) 6.779 6.236 ( 10.385 3.146 -10.940) 15.409 6.315 ( 9.729 2.978 -3.236) 10.677 6.457 ( 0.923 5.443 7.338) 9.183 6.565 ( -0.031 0.923 -1.074) 1.417 6.716 ( 3.454 2.077 -7.231) 8.279 6.871 ( 4.271 -1.983 7.106) 8.524 7.261 ( -1.263 1.001 -0.403) 1.661 7.469 ( 1.624 0.204 -2.541) 3.022 7.565 ( 1.516 3.346 1.685) 4.042 7.654 ( -8.220 1.185 -1.304) 8.407 7.760 ( -2.229 -2.144 -4.346) 5.334 8.088 ( 0.686 -7.330 1.284) 7.473 8.594 ( -5.993 5.721 13.223) 15.604 9.420 ( 8.736 0.601 -9.873) 13.197 18.544 ( -0.953 -0.010 6.484) 6.554 18.773 ( -0.885 -0.309 -10.954) 10.994 19.949 ( -0.755 -1.452 24.455) 24.510 20.393 ( -3.894 -2.864 -14.415) 15.204 ======================= Grid point 204 (69/85) ======================= q-point: ( 0.44 0.44 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( -0.000 10.756 18.611) 21.496 2.735 ( -0.000 10.013 27.073) 28.865 2.762 ( -0.000 -21.344 7.198) 22.525 2.835 ( -0.000 -6.555 13.186) 14.725 3.243 ( -0.000 -18.138 5.208) 18.871 3.834 ( 0.000 -2.874 -16.200) 16.453 4.031 ( -0.000 5.490 5.818) 8.000 4.112 ( 0.000 -14.707 -13.008) 19.634 4.424 ( -0.000 -3.402 5.538) 6.500 4.481 ( -0.000 19.684 0.238) 19.686 4.545 ( -0.000 -5.572 9.624) 11.121 4.632 ( 0.000 0.271 -0.609) 0.667 4.841 ( -0.000 -9.161 10.335) 13.811 5.148 ( 0.000 5.449 -6.947) 8.829 5.307 ( 0.000 7.798 -8.290) 11.382 5.433 ( 0.000 8.401 -14.858) 17.069 5.915 ( 0.000 0.090 -8.957) 8.957 5.977 ( -0.000 -6.806 4.525) 8.173 6.030 ( -0.000 -0.216 6.598) 6.602 6.063 ( -0.000 1.677 15.166) 15.258 6.242 ( 0.000 1.958 -2.278) 3.004 6.493 ( 0.000 -6.749 -12.004) 13.771 6.630 ( 0.000 -0.429 -5.128) 5.146 6.757 ( 0.000 1.442 -9.545) 9.654 7.019 ( 0.000 8.375 -4.718) 9.613 7.260 ( 0.000 9.624 -9.469) 13.501 7.637 ( 0.000 5.583 -8.791) 10.414 7.723 ( 0.000 -1.680 -2.341) 2.882 8.125 ( -0.000 -2.054 6.963) 7.260 8.316 ( -0.000 -7.217 2.000) 7.489 8.406 ( -0.000 12.323 15.095) 19.487 8.785 ( -0.000 4.240 -0.779) 4.311 18.591 ( 0.000 -0.331 -1.146) 1.193 19.050 ( 0.000 0.132 -17.442) 17.443 19.723 ( -0.000 -3.255 25.103) 25.313 20.981 ( 0.000 -10.833 -11.456) 15.767 ======================= Grid point 205 (70/85) ======================= q-point: ( 0.56 0.44 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -3.147 10.622 14.841) 18.520 2.509 ( -9.070 -14.938 8.358) 19.372 2.854 ( 2.689 -19.865 13.548) 24.195 3.076 ( 7.474 -6.707 12.565) 16.085 3.161 ( -8.293 4.853 16.205) 18.840 3.698 ( -14.400 -13.186 -14.412) 24.268 3.706 ( 2.890 -5.100 -12.301) 13.626 4.151 ( 4.338 2.195 0.040) 4.862 4.313 ( -12.111 6.797 -2.347) 14.085 4.485 ( 2.629 2.056 -12.268) 12.714 4.596 ( 3.581 -10.889 9.389) 14.817 4.851 ( -2.043 2.466 14.019) 14.380 4.910 ( 6.649 6.256 13.377) 16.195 5.084 ( -0.287 0.443 -10.370) 10.384 5.310 ( 1.676 -0.442 -10.799) 10.937 5.446 ( 5.229 8.319 -10.599) 14.453 5.856 ( 0.795 -0.435 -5.295) 5.372 5.915 ( -4.274 -0.590 6.618) 7.900 6.082 ( -1.387 -0.375 2.833) 3.177 6.164 ( 0.155 -2.418 -6.320) 6.769 6.288 ( 3.925 2.032 4.536) 6.334 6.398 ( 4.186 -2.249 5.052) 6.935 6.649 ( -0.690 4.998 2.542) 5.649 6.703 ( 0.384 1.883 -8.532) 8.745 7.110 ( 5.271 9.127 -5.476) 11.877 7.274 ( 0.440 9.000 -10.072) 13.514 7.596 ( -1.412 -0.021 -3.315) 3.603 7.717 ( 2.568 1.398 -6.298) 6.944 8.115 ( -2.326 -5.002 4.418) 7.067 8.215 ( -5.141 -5.908 1.596) 7.992 8.637 ( -1.362 11.636 13.669) 18.002 8.878 ( 8.207 3.138 -3.093) 9.314 18.581 ( -0.996 0.147 1.197) 1.564 18.912 ( -0.191 0.212 -15.881) 15.884 19.883 ( -1.482 -4.053 25.295) 25.660 20.758 ( -2.772 -8.211 -13.600) 16.126 ======================= Grid point 206 (71/85) ======================= q-point: ( 0.67 0.44 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -6.231 -10.655 15.469) 19.790 2.463 ( -3.804 3.792 5.785) 7.894 2.758 ( 0.491 -16.130 6.840) 17.527 2.980 ( -16.659 -9.577 -4.630) 19.765 3.213 ( -0.091 -9.792 5.656) 11.309 3.354 ( -6.049 4.310 6.564) 9.912 3.686 ( 4.715 -2.945 -3.448) 6.542 3.991 ( -6.739 -1.692 -15.533) 17.016 4.331 ( -3.438 4.500 8.838) 10.496 4.496 ( 4.177 2.152 -5.213) 7.018 4.598 ( 5.083 -15.555 6.576) 17.636 4.849 ( -9.841 -8.267 -13.235) 18.449 4.924 ( -8.150 6.711 12.421) 16.301 5.180 ( 7.665 0.298 -4.368) 8.827 5.326 ( 3.705 11.696 4.524) 13.077 5.588 ( 11.466 7.429 -5.822) 14.851 5.824 ( -1.162 -1.282 -1.012) 2.005 5.936 ( 0.809 1.976 4.800) 5.253 6.031 ( 0.790 -0.414 -8.448) 8.495 6.128 ( 2.413 2.050 -6.774) 7.477 6.392 ( 2.981 2.870 5.790) 7.117 6.542 ( 3.314 -0.555 3.737) 5.026 6.679 ( 1.199 1.311 -0.072) 1.778 6.731 ( 0.198 4.576 3.806) 5.955 7.259 ( 7.132 6.368 -4.407) 10.529 7.286 ( 0.189 7.797 -5.896) 9.777 7.565 ( -0.989 0.471 1.252) 1.664 7.704 ( 1.955 1.331 -9.646) 9.932 8.038 ( -6.246 -4.348 3.478) 8.367 8.076 ( -2.994 -8.090 0.600) 8.647 8.795 ( -5.121 9.844 12.865) 16.989 9.040 ( 12.197 1.317 -6.261) 13.773 18.585 ( -1.260 0.226 4.192) 4.383 18.791 ( -0.223 0.072 -12.909) 12.911 20.012 ( -2.265 -3.965 23.823) 24.257 20.520 ( -3.283 -5.261 -15.968) 17.130 ======================= Grid point 207 (72/85) ======================= q-point: (-0.22 0.44 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -6.977 -12.626 13.587) 19.817 2.335 ( -6.685 -11.163 -3.606) 13.502 2.574 ( -11.777 -3.954 -1.192) 12.480 2.721 ( 2.465 -5.177 0.155) 5.736 3.209 ( -4.995 1.292 11.135) 12.272 3.343 ( -0.739 1.451 -3.823) 4.156 3.713 ( -0.129 -4.561 7.161) 8.491 3.837 ( 1.622 -2.497 -7.395) 7.972 4.331 ( -11.393 -6.682 -3.362) 13.629 4.389 ( -8.031 -0.753 -2.373) 8.409 4.523 ( 1.412 -14.252 5.629) 15.388 4.631 ( 9.119 -2.239 -7.747) 12.173 4.920 ( -13.415 11.683 8.860) 19.873 5.295 ( 11.302 -2.192 -3.886) 12.151 5.531 ( -0.308 10.913 9.529) 14.491 5.725 ( 2.615 -0.627 -11.404) 11.717 5.888 ( 6.406 4.401 6.441) 10.094 5.969 ( 5.227 1.736 -13.039) 14.155 6.056 ( 0.328 7.162 1.194) 7.268 6.179 ( 8.144 0.965 -1.794) 8.395 6.522 ( 1.486 4.582 3.562) 5.991 6.572 ( 1.999 2.936 -3.433) 4.940 6.695 ( -3.189 2.644 0.315) 4.154 6.801 ( 4.698 -3.916 1.806) 6.377 7.316 ( -0.518 4.959 2.573) 5.611 7.400 ( 5.244 2.779 -2.748) 6.540 7.600 ( -0.052 4.198 1.939) 4.625 7.667 ( 1.594 0.381 -5.344) 5.590 7.864 ( -10.529 -2.894 1.584) 11.033 8.000 ( 1.585 -9.313 0.811) 9.481 8.876 ( -7.214 7.878 11.928) 16.012 9.167 ( 10.415 -1.569 -11.046) 15.262 18.619 ( -0.675 0.119 7.945) 7.974 18.696 ( -0.136 -0.291 -9.276) 9.282 20.134 ( -1.128 -2.850 21.883) 22.097 20.287 ( -2.997 -3.007 -18.565) 19.044 ======================= Grid point 214 (73/85) ======================= q-point: ( 0.56 0.56 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 0.000 -13.587 0.818) 13.612 2.546 ( -0.000 8.801 7.679) 11.680 2.725 ( -0.000 -24.476 15.549) 28.997 3.031 ( -0.000 -3.495 7.770) 8.520 3.410 ( 0.000 -7.977 0.388) 7.986 3.481 ( 0.000 -6.268 -11.221) 12.853 3.752 ( -0.000 5.194 12.719) 13.739 4.051 ( 0.000 -1.659 -11.209) 11.331 4.390 ( 0.000 3.725 -12.725) 13.259 4.474 ( 0.000 -4.669 -6.347) 7.879 4.521 ( -0.000 -2.507 11.237) 11.514 4.706 ( 0.000 -11.985 0.195) 11.987 5.077 ( 0.000 -0.370 -6.021) 6.032 5.179 ( -0.000 3.494 5.529) 6.540 5.243 ( -0.000 12.668 10.099) 16.201 5.410 ( 0.000 10.804 -8.300) 13.624 5.793 ( 0.000 -3.756 -0.988) 3.884 6.020 ( 0.000 -2.826 -2.811) 3.986 6.071 ( -0.000 3.103 1.912) 3.645 6.077 ( 0.000 -2.014 -8.175) 8.419 6.351 ( -0.000 1.490 11.596) 11.691 6.398 ( -0.000 0.148 11.191) 11.192 6.622 ( 0.000 1.474 -8.806) 8.928 6.798 ( -0.000 9.710 4.014) 10.507 7.113 ( 0.000 9.934 -5.407) 11.310 7.282 ( 0.000 9.310 -8.240) 12.432 7.566 ( 0.000 -1.197 -4.123) 4.293 7.680 ( 0.000 1.264 -2.250) 2.580 8.062 ( 0.000 -10.199 -0.484) 10.211 8.243 ( -0.000 -3.500 2.083) 4.073 8.758 ( 0.000 2.905 -4.037) 4.973 8.905 ( -0.000 10.720 10.822) 15.232 18.610 ( -0.000 0.375 3.125) 3.147 18.794 ( 0.000 0.202 -13.723) 13.725 20.057 ( -0.000 -4.958 24.400) 24.898 20.580 ( 0.000 -6.654 -16.894) 18.157 ======================= Grid point 215 (74/85) ======================= q-point: (-0.33 -0.44 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -0.384 -9.499 3.406) 10.099 2.568 ( -4.761 -6.910 2.096) 8.649 2.649 ( 1.122 -8.815 3.845) 9.682 3.050 ( -12.094 -16.432 -12.334) 23.841 3.134 ( 5.128 -2.141 6.754) 8.746 3.379 ( 1.086 -5.230 -6.127) 8.129 3.837 ( -8.585 5.698 9.952) 14.326 3.947 ( -8.612 0.098 -9.361) 12.721 4.303 ( 6.363 -0.443 -8.360) 10.515 4.433 ( 3.000 -18.701 8.708) 20.847 4.545 ( 2.177 2.103 0.793) 3.129 4.755 ( 5.525 -1.109 3.195) 6.478 4.920 ( -5.146 -6.464 -11.222) 13.935 5.252 ( -2.221 6.857 5.706) 9.193 5.392 ( 6.435 6.888 -8.147) 12.459 5.579 ( -1.971 16.068 12.801) 20.638 5.806 ( 4.200 -2.463 3.737) 6.138 5.929 ( -0.384 -0.990 -4.477) 4.601 6.005 ( -0.882 1.106 -4.051) 4.291 6.146 ( -2.368 7.338 2.990) 8.270 6.445 ( 1.003 1.069 8.504) 8.629 6.514 ( 1.282 2.461 0.651) 2.850 6.613 ( 4.817 -0.528 0.051) 4.847 6.865 ( -3.858 6.281 -0.066) 7.372 7.201 ( 4.131 7.660 -3.027) 9.214 7.331 ( 0.083 9.562 -2.391) 9.857 7.545 ( 2.454 -2.134 -0.762) 3.340 7.668 ( -1.254 2.134 -2.530) 3.539 7.951 ( 0.991 -11.354 -1.551) 11.502 8.166 ( -6.245 -3.374 0.587) 7.122 8.799 ( 8.848 0.232 -8.568) 12.318 9.074 ( -3.599 9.861 11.715) 15.730 18.643 ( -0.530 0.145 5.769) 5.795 18.694 ( 0.143 -0.041 -10.957) 10.958 20.187 ( -1.234 -5.032 21.915) 22.519 20.365 ( -1.372 -4.340 -19.575) 20.097 ======================= Grid point 224 (75/85) ======================= q-point: (-0.33 -0.33 0.22) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 0.000 -5.598 -5.531) 7.870 2.522 ( -0.000 -17.310 9.972) 19.977 2.586 ( 0.000 2.030 -15.251) 15.386 2.879 ( 0.000 -19.797 -10.539) 22.428 3.133 ( -0.000 2.357 1.687) 2.899 3.271 ( 0.000 -9.328 0.730) 9.357 3.824 ( 0.000 -0.206 -10.905) 10.907 4.103 ( 0.000 -9.530 -12.960) 16.087 4.104 ( 0.000 -4.784 -13.966) 14.762 4.359 ( -0.000 -20.727 11.751) 23.826 4.444 ( -0.000 10.996 22.896) 25.400 4.869 ( -0.000 10.439 3.321) 10.954 4.931 ( -0.000 -0.658 2.676) 2.756 5.296 ( 0.000 3.190 -11.295) 11.736 5.304 ( 0.000 1.815 -2.450) 3.049 5.739 ( -0.000 -2.393 3.562) 4.291 5.914 ( -0.000 19.315 8.385) 21.056 5.921 ( -0.000 -0.753 5.492) 5.543 6.026 ( -0.000 5.261 3.963) 6.586 6.271 ( -0.000 7.064 1.863) 7.305 6.461 ( 0.000 2.489 -6.687) 7.136 6.543 ( -0.000 -0.887 2.393) 2.552 6.606 ( -0.000 2.497 9.741) 10.056 6.927 ( 0.000 4.908 -6.243) 7.941 7.215 ( -0.000 5.407 -0.945) 5.489 7.434 ( -0.000 10.424 2.431) 10.703 7.491 ( -0.000 -3.050 1.088) 3.238 7.677 ( 0.000 -1.542 -0.947) 1.810 7.814 ( 0.000 -9.924 -1.693) 10.067 8.191 ( 0.000 -3.601 -0.277) 3.612 8.633 ( 0.000 -0.604 -11.618) 11.634 9.288 ( -0.000 8.742 10.905) 13.976 18.609 ( 0.000 -0.360 -8.810) 8.818 18.702 ( -0.000 -0.331 7.937) 7.944 20.169 ( 0.000 -2.715 -22.408) 22.572 20.313 ( -0.000 -5.401 18.622) 19.389 ======================= Grid point 275 (76/85) ======================= q-point: ( 0.33 0.33 0.33) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( -0.000 0.000 30.327) 30.327 1.918 ( -0.000 0.000 30.327) 30.327 2.950 ( -0.000 0.000 1.379) 1.379 3.526 ( -0.000 0.000 11.373) 11.373 3.526 ( -0.000 0.000 11.373) 11.373 3.646 ( -0.000 0.000 6.605) 6.605 4.045 ( 0.000 -0.000 -1.635) 1.635 4.045 ( 0.000 -0.000 -1.635) 1.635 4.544 ( -0.000 0.000 38.359) 38.359 4.569 ( 0.000 -0.000 -7.831) 7.831 4.569 ( 0.000 -0.000 -7.831) 7.831 4.858 ( 0.000 -0.000 -17.366) 17.366 4.858 ( 0.000 -0.000 -17.366) 17.366 5.004 ( -0.000 0.000 0.834) 0.834 5.004 ( 0.000 0.000 0.834) 0.834 5.183 ( 0.000 -0.000 -5.360) 5.360 5.873 ( -0.000 0.000 10.142) 10.142 5.873 ( -0.000 0.000 10.142) 10.142 6.115 ( 0.000 -0.000 -6.525) 6.525 6.115 ( 0.000 -0.000 -6.525) 6.525 6.351 ( 0.000 -0.000 -10.325) 10.325 6.728 ( 0.000 -0.000 -12.540) 12.540 6.728 ( 0.000 -0.000 -12.540) 12.540 6.983 ( 0.000 -0.000 -9.647) 9.647 6.983 ( 0.000 -0.000 -9.647) 9.647 6.997 ( 0.000 -0.000 -10.465) 10.465 7.335 ( -0.000 0.000 1.565) 1.565 7.813 ( 0.000 -0.000 -3.407) 3.407 8.068 ( -0.000 0.000 13.946) 13.946 8.068 ( -0.000 0.000 13.946) 13.946 8.559 ( -0.000 0.000 2.414) 2.414 8.559 ( -0.000 0.000 2.414) 2.414 18.635 ( 0.000 -0.000 -4.231) 4.231 19.192 ( 0.000 -0.000 -15.793) 15.793 19.587 ( -0.000 0.000 22.415) 22.415 21.388 ( 0.000 -0.000 -15.650) 15.650 ======================= Grid point 276 (77/85) ======================= q-point: ( 0.44 0.33 0.33) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -5.759 -3.325 29.422) 30.164 2.436 ( 11.857 6.846 28.471) 31.592 2.895 ( -10.773 -6.220 8.141) 14.867 3.382 ( -3.435 -1.983 8.605) 9.475 3.661 ( 1.285 0.742 7.337) 7.486 3.732 ( -10.378 -5.992 8.423) 14.648 3.936 ( -6.967 -4.023 -6.746) 10.499 4.094 ( 15.575 8.992 -4.400) 18.515 4.348 ( -17.132 -9.891 -13.353) 23.868 4.477 ( -4.078 -2.355 -5.847) 7.507 4.600 ( 0.694 0.400 -6.880) 6.927 4.735 ( -4.543 -2.623 -2.486) 5.805 4.835 ( 1.657 0.957 22.418) 22.499 5.109 ( 8.856 5.113 -3.951) 10.962 5.220 ( 11.735 6.775 -3.140) 13.909 5.231 ( 6.482 3.743 -5.907) 9.535 5.838 ( -3.985 -2.301 0.748) 4.661 5.991 ( -1.738 -1.003 5.880) 6.213 6.070 ( -1.607 -0.928 7.617) 7.840 6.163 ( 2.571 1.484 1.708) 3.425 6.241 ( 1.221 0.705 -1.145) 1.816 6.483 ( -7.643 -4.413 -14.877) 17.298 6.780 ( 6.981 4.030 -12.726) 15.064 6.802 ( -2.602 -1.502 -12.881) 13.226 6.891 ( 1.677 0.968 -6.405) 6.691 7.031 ( 5.726 3.306 -11.645) 13.391 7.470 ( 8.402 4.851 -0.970) 9.750 7.753 ( -2.313 -1.336 -3.805) 4.649 8.130 ( -2.813 -1.624 10.785) 11.264 8.231 ( 2.548 1.471 14.675) 14.967 8.440 ( -5.942 -3.431 1.287) 6.981 8.718 ( 7.877 4.548 -0.173) 9.097 18.598 ( -0.884 -0.510 -2.067) 2.306 19.049 ( -0.147 -0.085 -17.500) 17.501 19.775 ( -1.723 -0.995 26.490) 26.565 21.170 ( -6.580 -3.799 -16.229) 17.920 ======================= Grid point 277 (78/85) ======================= q-point: ( 0.56 0.33 0.33) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -2.238 -1.292 25.434) 25.565 2.648 ( -13.758 -7.943 6.391) 17.124 2.828 ( 4.522 2.611 20.350) 21.009 3.457 ( -17.105 -9.876 8.542) 21.519 3.489 ( 2.613 1.508 9.901) 10.350 3.772 ( -20.263 -11.699 -11.772) 26.193 3.779 ( -4.879 -2.817 3.061) 6.411 3.841 ( 3.538 2.043 8.567) 9.492 4.260 ( -7.540 -4.353 -9.472) 12.866 4.363 ( 16.089 9.289 -25.962) 31.925 4.656 ( -2.917 -1.684 2.760) 4.355 4.681 ( 6.377 3.682 9.029) 11.651 5.006 ( 0.461 0.266 14.979) 14.989 5.223 ( 1.821 1.051 -7.605) 7.890 5.268 ( 1.361 0.786 -5.127) 5.362 5.422 ( 10.874 6.278 -9.266) 15.605 5.776 ( -2.285 -1.319 2.763) 3.820 5.922 ( -2.410 -1.391 1.287) 3.066 6.096 ( -2.169 -1.252 3.189) 4.054 6.215 ( -4.277 -2.469 -9.854) 11.022 6.232 ( 2.883 1.664 2.638) 4.247 6.447 ( 6.757 3.901 15.282) 17.159 6.668 ( -0.077 -0.045 -11.700) 11.700 6.730 ( -0.869 -0.502 -8.514) 8.572 7.015 ( 11.416 6.591 -7.648) 15.241 7.067 ( 6.456 3.727 -11.955) 14.089 7.626 ( 6.813 3.934 -4.124) 8.883 7.661 ( -3.146 -1.816 -3.275) 4.891 8.112 ( -5.873 -3.391 7.841) 10.367 8.327 ( -4.804 -2.773 1.142) 5.663 8.398 ( 1.709 0.987 13.944) 14.083 8.915 ( 10.741 6.201 -2.479) 12.648 18.569 ( -1.154 -0.666 1.083) 1.717 18.909 ( -0.223 -0.129 -15.405) 15.407 19.933 ( -3.477 -2.007 26.223) 26.529 20.872 ( -7.695 -4.443 -15.885) 18.201 ======================= Grid point 278 (79/85) ======================= q-point: ( 0.67 0.33 0.33) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -2.252 -1.300 16.364) 16.569 2.493 ( -5.431 -3.135 12.236) 13.749 2.931 ( -9.304 -5.372 3.141) 11.193 3.145 ( -12.203 -7.045 7.393) 15.912 3.227 ( -16.926 -9.772 -5.611) 20.334 3.500 ( -6.245 -3.606 -4.003) 8.248 3.743 ( -2.133 -1.231 8.352) 8.707 4.024 ( 0.909 0.525 14.913) 14.949 4.121 ( -3.760 -2.171 8.541) 9.581 4.424 ( 11.437 6.603 -28.348) 31.273 4.681 ( 4.085 2.358 2.004) 5.125 4.902 ( 4.840 2.794 2.983) 6.335 4.919 ( -16.438 -9.490 -14.917) 24.141 5.136 ( 2.384 1.376 11.814) 12.130 5.295 ( 0.832 0.480 -1.429) 1.721 5.609 ( 13.476 7.780 -5.973) 16.667 5.770 ( -1.458 -0.842 3.982) 4.323 5.950 ( 4.567 2.637 -3.254) 6.197 6.003 ( -0.485 -0.280 -10.669) 10.683 6.186 ( 2.025 1.169 -0.105) 2.341 6.337 ( 2.239 1.293 8.801) 9.173 6.610 ( -1.444 -0.834 -2.903) 3.348 6.617 ( 2.131 1.230 -7.116) 7.530 6.740 ( 5.902 3.407 8.911) 11.218 7.126 ( 6.412 3.702 -8.626) 11.368 7.224 ( 11.477 6.626 -4.326) 13.940 7.568 ( -3.174 -1.832 -2.033) 4.191 7.690 ( 2.410 1.391 -5.064) 5.778 7.996 ( -8.899 -5.138 4.568) 11.246 8.251 ( -3.213 -1.855 1.439) 3.979 8.533 ( 0.529 0.306 12.848) 12.863 9.135 ( 11.304 6.527 -5.595) 14.202 18.569 ( -0.948 -0.547 4.711) 4.836 18.790 ( -0.280 -0.162 -11.995) 11.999 20.054 ( -4.105 -2.370 24.456) 24.911 20.581 ( -6.382 -3.684 -16.813) 18.357 ======================= Grid point 285 (80/85) ======================= q-point: ( 0.44 0.44 0.33) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -0.000 -4.625 27.468) 27.855 2.697 ( -0.000 15.229 31.340) 34.844 3.074 ( -0.000 -4.706 16.456) 17.115 3.201 ( 0.000 -20.443 -4.686) 20.973 3.719 ( -0.000 -21.248 6.705) 22.281 3.752 ( 0.000 1.845 -6.469) 6.727 3.980 ( -0.000 0.713 1.391) 1.563 3.994 ( 0.000 22.281 -13.372) 25.986 4.305 ( 0.000 -13.791 -14.431) 19.962 4.422 ( 0.000 -3.486 -10.167) 10.748 4.610 ( -0.000 3.332 6.603) 7.397 4.760 ( -0.000 -1.367 7.789) 7.908 4.976 ( -0.000 4.502 1.721) 4.819 5.065 ( -0.000 -0.719 7.341) 7.376 5.116 ( 0.000 7.407 -5.143) 9.017 5.175 ( 0.000 5.768 -9.094) 10.769 5.872 ( 0.000 -2.356 0.043) 2.356 6.097 ( -0.000 6.509 9.184) 11.257 6.132 ( -0.000 -6.585 1.975) 6.875 6.150 ( -0.000 -4.630 9.011) 10.131 6.230 ( -0.000 0.652 9.756) 9.777 6.472 ( 0.000 -1.277 -11.866) 11.935 6.570 ( 0.000 1.933 -12.441) 12.590 6.673 ( 0.000 -3.991 -12.206) 12.842 6.828 ( 0.000 4.576 -10.263) 11.237 6.971 ( 0.000 10.335 -12.718) 16.388 7.478 ( -0.000 6.086 2.462) 6.565 7.722 ( 0.000 -1.050 -5.189) 5.294 8.229 ( -0.000 -2.265 9.080) 9.358 8.360 ( -0.000 5.946 13.877) 15.098 8.449 ( 0.000 -6.082 -0.891) 6.147 8.677 ( 0.000 5.415 -2.591) 6.003 18.592 ( -0.000 -0.262 0.090) 0.278 18.912 ( 0.000 -0.040 -15.742) 15.742 19.998 ( -0.000 -2.383 27.590) 27.693 21.022 ( 0.000 -6.173 -19.573) 20.523 ======================= Grid point 286 (81/85) ======================= q-point: ( 0.56 0.44 0.33) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -3.576 -1.607 23.032) 23.363 2.789 ( -11.777 -10.940 -3.762) 16.508 3.064 ( -3.772 9.969 24.470) 26.690 3.329 ( 14.104 -9.466 7.335) 18.502 3.507 ( -4.649 -22.523 8.475) 24.510 3.757 ( 5.690 -5.916 -0.658) 8.234 3.862 ( -17.575 -14.500 -13.832) 26.654 4.040 ( -1.869 11.477 6.130) 13.145 4.068 ( 1.757 10.642 -20.843) 23.468 4.266 ( -2.154 1.044 -12.142) 12.375 4.756 ( 0.240 4.170 13.983) 14.593 4.813 ( -5.201 6.091 8.760) 11.870 5.007 ( 5.027 -1.951 -3.429) 6.390 5.105 ( 2.659 -3.237 4.155) 5.900 5.195 ( 8.303 4.492 -13.449) 16.432 5.227 ( 3.898 3.598 -4.632) 7.042 5.851 ( -1.133 -1.563 4.166) 4.592 6.009 ( -6.617 -3.371 6.549) 9.901 6.106 ( -5.187 -3.823 -7.935) 10.222 6.207 ( -1.982 -4.960 -1.453) 5.535 6.274 ( 0.854 3.858 8.338) 9.227 6.481 ( 6.178 1.003 11.525) 13.115 6.584 ( 0.949 1.630 -6.990) 7.240 6.589 ( 4.747 1.405 -8.330) 9.690 6.873 ( 6.751 9.219 -7.061) 13.432 6.980 ( 1.565 10.805 -12.566) 16.647 7.566 ( 2.554 2.152 1.581) 3.695 7.662 ( -1.278 0.027 -4.700) 4.871 8.234 ( -3.900 -3.199 6.633) 8.333 8.337 ( -3.227 -6.022 -1.386) 6.971 8.549 ( -0.034 8.264 12.097) 14.650 8.768 ( 8.257 4.572 -5.345) 10.847 18.598 ( -0.595 -0.072 3.234) 3.289 18.794 ( -0.005 -0.085 -12.826) 12.826 20.172 ( -2.224 -3.686 26.416) 26.764 20.762 ( -3.446 -6.236 -20.395) 21.604 ======================= Grid point 287 (82/85) ======================= q-point: ( 0.67 0.44 0.33) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( -5.640 -1.227 12.410) 13.687 2.566 ( -1.721 -4.887 -0.211) 5.186 3.112 ( -14.001 -3.310 3.185) 14.736 3.248 ( -8.429 -15.516 3.900) 18.083 3.310 ( -13.010 -12.463 -4.602) 18.595 3.462 ( 3.410 -8.418 1.182) 9.159 3.832 ( 2.436 -6.495 11.392) 13.338 3.894 ( 1.866 -2.115 -17.148) 17.379 4.215 ( 0.570 10.056 2.453) 10.367 4.330 ( 5.921 10.570 1.044) 12.160 4.766 ( -8.087 5.857 0.043) 9.985 4.884 ( 0.396 -5.853 4.705) 7.520 4.996 ( -10.663 -3.550 -1.167) 11.299 5.175 ( 3.508 0.996 9.914) 10.564 5.202 ( 6.839 0.705 -6.095) 9.188 5.350 ( 14.098 8.041 -14.442) 21.726 5.868 ( -3.096 -0.120 6.639) 7.326 5.939 ( -0.756 0.190 -7.444) 7.485 5.968 ( -3.474 -1.116 7.430) 8.278 6.117 ( 2.069 -4.044 -6.635) 8.041 6.401 ( 1.313 2.551 9.475) 9.900 6.513 ( 2.243 -0.765 -10.465) 10.730 6.624 ( -1.731 5.051 -0.083) 5.340 6.715 ( 7.505 2.100 4.331) 8.916 7.048 ( 3.994 10.156 -5.736) 12.329 7.086 ( 10.527 8.408 0.036) 13.473 7.587 ( -2.262 -0.453 0.293) 2.326 7.636 ( 2.117 0.180 -2.406) 3.210 8.137 ( -8.448 -3.991 3.237) 9.888 8.235 ( -0.389 -6.963 -0.392) 6.984 8.701 ( -2.765 8.863 10.300) 13.866 8.931 ( 12.030 3.976 -8.187) 15.085 18.628 ( -0.670 0.009 6.908) 6.941 18.703 ( 0.166 -0.183 -9.322) 9.325 20.287 ( -3.752 -4.225 23.451) 24.122 20.472 ( -4.213 -5.031 -21.019) 22.020 ======================= Grid point 295 (83/85) ======================= q-point: ( 0.56 0.56 0.33) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( -0.000 -3.786 12.590) 13.147 2.698 ( 0.000 -10.764 -14.951) 18.423 3.149 ( 0.000 -4.683 -0.318) 4.693 3.345 ( -0.000 -20.305 19.690) 28.284 3.524 ( -0.000 1.914 18.615) 18.713 3.590 ( 0.000 -7.052 -1.120) 7.140 3.827 ( 0.000 -9.649 -4.813) 10.783 4.008 ( 0.000 -4.269 -9.484) 10.400 4.106 ( 0.000 14.533 -11.997) 18.845 4.229 ( 0.000 7.390 -7.850) 10.781 4.740 ( 0.000 -7.500 -2.492) 7.903 5.001 ( 0.000 2.766 -10.843) 11.190 5.014 ( -0.000 -5.838 5.968) 8.348 5.056 ( -0.000 14.796 13.165) 19.805 5.153 ( -0.000 1.829 6.874) 7.113 5.193 ( 0.000 5.269 -3.489) 6.319 5.863 ( -0.000 -3.267 5.408) 6.318 6.021 ( 0.000 -3.169 -10.852) 11.306 6.087 ( 0.000 -7.106 -10.282) 12.498 6.127 ( -0.000 -4.750 8.051) 9.348 6.400 ( -0.000 2.538 5.305) 5.881 6.476 ( -0.000 0.256 8.380) 8.383 6.501 ( 0.000 3.876 -3.906) 5.502 6.654 ( -0.000 8.450 3.710) 9.229 6.871 ( -0.000 10.788 -1.952) 10.964 6.984 ( 0.000 12.695 -10.187) 16.277 7.576 ( -0.000 -0.271 2.438) 2.453 7.643 ( 0.000 1.151 -3.439) 3.626 8.236 ( 0.000 -7.904 -0.119) 7.905 8.320 ( 0.000 -3.635 0.049) 3.635 8.657 ( 0.000 3.616 -5.003) 6.173 8.762 ( -0.000 11.443 7.974) 13.947 18.641 ( -0.000 0.164 6.045) 6.048 18.698 ( 0.000 -0.273 -9.907) 9.911 20.359 ( -0.000 -5.329 24.719) 25.287 20.550 ( 0.000 -6.393 -22.506) 23.396 ======================= Grid point 367 (84/85) ======================= q-point: ( 0.44 0.44 0.44) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( -0.000 0.000 31.623) 31.623 2.684 ( -0.000 0.000 31.623) 31.623 3.298 ( -0.000 0.000 20.829) 20.829 3.422 ( 0.000 -0.000 -25.173) 25.173 3.422 ( 0.000 -0.000 -25.173) 25.173 3.671 ( 0.000 -0.000 -6.423) 6.423 4.033 ( -0.000 0.000 10.920) 10.920 4.033 ( -0.000 0.000 10.920) 10.920 4.364 ( 0.000 -0.000 -13.244) 13.244 4.364 ( 0.000 -0.000 -13.244) 13.244 4.703 ( -0.000 0.000 7.548) 7.548 4.703 ( -0.000 0.000 7.548) 7.548 4.948 ( 0.000 -0.000 -8.417) 8.417 4.948 ( 0.000 -0.000 -8.417) 8.417 5.093 ( -0.000 0.000 4.852) 4.852 5.094 ( 0.000 -0.000 -0.968) 0.968 6.028 ( -0.000 0.000 9.768) 9.768 6.028 ( -0.000 0.000 9.768) 9.768 6.285 ( -0.000 0.000 9.489) 9.489 6.306 ( -0.000 0.000 8.913) 8.913 6.306 ( -0.000 0.000 8.913) 8.913 6.385 ( 0.000 -0.000 -9.396) 9.396 6.385 ( 0.000 -0.000 -9.396) 9.396 6.662 ( 0.000 -0.000 -16.369) 16.369 6.689 ( 0.000 -0.000 -13.846) 13.846 6.689 ( 0.000 -0.000 -13.846) 13.846 7.470 ( -0.000 0.000 8.183) 8.183 7.677 ( 0.000 -0.000 -7.596) 7.596 8.368 ( -0.000 0.000 9.927) 9.927 8.368 ( -0.000 0.000 9.927) 9.927 8.541 ( 0.000 -0.000 -3.942) 3.942 8.541 ( 0.000 -0.000 -3.942) 3.942 18.605 ( -0.000 0.000 2.683) 2.683 18.795 ( 0.000 -0.000 -12.813) 12.813 20.252 ( -0.000 0.000 28.036) 28.036 20.899 ( 0.000 -0.000 -23.728) 23.728 ======================= Grid point 368 (85/85) ======================= q-point: ( 0.56 0.44 0.44) 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 2.11e-04 2.11e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( -9.477 -5.471 28.001) 30.063 2.875 ( -13.141 -7.587 -19.313) 24.561 3.113 ( 2.537 1.465 22.732) 22.920 3.473 ( 12.091 6.981 -29.230) 32.393 3.545 ( 4.384 2.531 12.211) 13.219 3.717 ( 10.653 6.150 -7.032) 14.169 3.986 ( -11.189 -6.460 9.633) 16.117 4.015 ( -15.951 -9.209 -10.146) 21.028 4.064 ( -5.811 -3.355 13.884) 15.420 4.209 ( -3.966 -2.290 -12.824) 13.617 4.794 ( 3.346 1.932 14.950) 15.441 4.809 ( -2.452 -1.416 6.834) 7.397 4.945 ( 8.240 4.757 -13.968) 16.900 4.978 ( 7.069 4.082 -7.680) 11.208 5.129 ( 1.565 0.904 -0.753) 1.958 5.154 ( 4.119 2.378 -0.244) 4.763 5.994 ( -5.137 -2.966 11.523) 12.960 6.079 ( -6.885 -3.975 -13.090) 15.315 6.163 ( -6.623 -3.824 10.825) 13.254 6.284 ( 2.827 1.632 9.202) 9.764 6.315 ( -7.410 -4.278 -1.562) 8.698 6.441 ( 7.238 4.179 -8.528) 11.941 6.516 ( 0.320 0.185 -4.476) 4.491 6.544 ( 3.753 2.167 5.266) 6.820 6.687 ( 9.004 5.198 -2.030) 10.593 6.708 ( 7.883 4.551 -10.923) 14.218 7.565 ( 2.085 1.204 6.668) 7.090 7.615 ( 0.089 0.051 -6.792) 6.793 8.350 ( -4.803 -2.773 6.215) 8.330 8.403 ( -3.949 -2.280 -3.877) 5.986 8.529 ( 3.525 2.035 8.958) 9.840 8.626 ( 7.347 4.242 -7.111) 11.069 18.638 ( -0.225 -0.130 6.126) 6.132 18.703 ( -0.007 -0.004 -9.448) 9.448 20.445 ( -2.970 -1.715 26.456) 26.677 20.656 ( -3.480 -2.009 -24.779) 25.103 =================== 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 3/26244 10.0 338.097 338.097 428.823 0.000 -0.000 -0.000 3/26244 20.0 64.405 64.405 103.874 0.000 -0.000 -0.000 3/26244 30.0 24.652 24.652 43.792 0.000 -0.000 -0.000 3/26244 40.0 13.517 13.517 24.393 0.000 -0.000 -0.000 3/26244 50.0 8.885 8.885 16.102 0.000 -0.000 -0.000 3/26244 60.0 6.514 6.514 11.849 0.000 -0.000 -0.000 3/26244 70.0 5.127 5.127 9.372 0.000 -0.000 -0.000 3/26244 80.0 4.236 4.236 7.789 0.000 -0.000 -0.000 3/26244 90.0 3.620 3.620 6.709 0.000 -0.000 -0.000 3/26244 100.0 3.170 3.170 5.940 0.000 -0.000 -0.000 3/26244 110.0 2.828 2.828 5.379 0.000 -0.000 -0.000 3/26244 120.0 2.558 2.558 4.968 0.000 -0.000 -0.000 3/26244 130.0 2.341 2.341 4.669 0.000 -0.000 -0.000 3/26244 140.0 2.161 2.161 4.457 0.000 -0.000 -0.000 3/26244 150.0 2.011 2.011 4.311 0.000 -0.000 -0.000 3/26244 160.0 1.882 1.882 4.217 0.000 -0.000 -0.000 3/26244 170.0 1.772 1.772 4.162 0.000 -0.000 -0.000 3/26244 180.0 1.676 1.676 4.138 0.000 -0.000 -0.000 3/26244 190.0 1.591 1.591 4.135 0.000 -0.000 -0.000 3/26244 200.0 1.516 1.516 4.147 0.000 -0.000 -0.000 3/26244 210.0 1.449 1.449 4.170 0.000 -0.000 -0.000 3/26244 220.0 1.389 1.389 4.199 0.000 -0.000 -0.000 3/26244 230.0 1.334 1.334 4.231 0.000 -0.000 -0.000 3/26244 240.0 1.284 1.284 4.265 0.000 -0.000 -0.000 3/26244 250.0 1.238 1.238 4.298 0.000 -0.000 -0.000 3/26244 260.0 1.196 1.196 4.329 0.000 -0.000 -0.000 3/26244 270.0 1.158 1.158 4.357 0.000 -0.000 -0.000 3/26244 280.0 1.121 1.121 4.383 0.000 -0.000 -0.000 3/26244 290.0 1.088 1.088 4.405 0.000 -0.000 -0.000 3/26244 300.0 1.056 1.056 4.423 0.000 -0.000 -0.000 3/26244 310.0 1.027 1.027 4.437 0.000 -0.000 -0.000 3/26244 320.0 0.999 0.999 4.448 0.000 -0.000 -0.000 3/26244 330.0 0.973 0.973 4.455 0.000 -0.000 -0.000 3/26244 340.0 0.948 0.948 4.459 0.000 -0.000 -0.000 3/26244 350.0 0.925 0.925 4.459 0.000 -0.000 -0.000 3/26244 360.0 0.903 0.903 4.457 0.000 -0.000 -0.000 3/26244 370.0 0.881 0.881 4.452 0.000 -0.000 -0.000 3/26244 380.0 0.861 0.861 4.444 0.000 -0.000 -0.000 3/26244 390.0 0.842 0.842 4.434 0.000 -0.000 -0.000 3/26244 400.0 0.824 0.824 4.421 0.000 -0.000 -0.000 3/26244 410.0 0.806 0.806 4.407 0.000 -0.000 -0.000 3/26244 420.0 0.790 0.790 4.391 0.000 -0.000 -0.000 3/26244 430.0 0.774 0.774 4.373 0.000 -0.000 -0.000 3/26244 440.0 0.758 0.758 4.354 0.000 -0.000 -0.000 3/26244 450.0 0.744 0.744 4.333 0.000 -0.000 -0.000 3/26244 460.0 0.729 0.729 4.312 0.000 -0.000 -0.000 3/26244 470.0 0.716 0.716 4.289 0.000 -0.000 -0.000 3/26244 480.0 0.702 0.702 4.265 0.000 -0.000 -0.000 3/26244 490.0 0.690 0.690 4.241 0.000 -0.000 -0.000 3/26244 500.0 0.678 0.678 4.216 0.000 -0.000 -0.000 3/26244 510.0 0.666 0.666 4.190 0.000 -0.000 -0.000 3/26244 520.0 0.654 0.654 4.164 0.000 -0.000 -0.000 3/26244 530.0 0.643 0.643 4.138 0.000 -0.000 -0.000 3/26244 540.0 0.633 0.633 4.111 0.000 -0.000 -0.000 3/26244 550.0 0.622 0.622 4.084 0.000 -0.000 -0.000 3/26244 560.0 0.613 0.613 4.056 0.000 -0.000 -0.000 3/26244 570.0 0.603 0.603 4.028 0.000 -0.000 -0.000 3/26244 580.0 0.593 0.593 4.001 0.000 -0.000 -0.000 3/26244 590.0 0.584 0.584 3.973 0.000 -0.000 -0.000 3/26244 600.0 0.576 0.576 3.945 0.000 -0.000 -0.000 3/26244 610.0 0.567 0.567 3.917 0.000 -0.000 -0.000 3/26244 620.0 0.559 0.559 3.889 0.000 -0.000 -0.000 3/26244 630.0 0.551 0.551 3.861 0.000 -0.000 -0.000 3/26244 640.0 0.543 0.543 3.834 0.000 -0.000 -0.000 3/26244 650.0 0.535 0.535 3.806 0.000 -0.000 -0.000 3/26244 660.0 0.528 0.528 3.778 0.000 -0.000 -0.000 3/26244 670.0 0.521 0.521 3.751 0.000 -0.000 -0.000 3/26244 680.0 0.514 0.514 3.724 0.000 -0.000 -0.000 3/26244 690.0 0.507 0.507 3.697 0.000 -0.000 -0.000 3/26244 700.0 0.500 0.500 3.670 0.000 -0.000 -0.000 3/26244 710.0 0.494 0.494 3.643 0.000 -0.000 -0.000 3/26244 720.0 0.487 0.487 3.617 0.000 -0.000 -0.000 3/26244 730.0 0.481 0.481 3.590 0.000 -0.000 -0.000 3/26244 740.0 0.475 0.475 3.564 0.000 -0.000 -0.000 3/26244 750.0 0.469 0.469 3.538 0.000 -0.000 -0.000 3/26244 760.0 0.464 0.464 3.513 0.000 -0.000 -0.000 3/26244 770.0 0.458 0.458 3.488 0.000 -0.000 -0.000 3/26244 780.0 0.453 0.453 3.462 0.000 -0.000 -0.000 3/26244 790.0 0.447 0.447 3.438 0.000 -0.000 -0.000 3/26244 800.0 0.442 0.442 3.413 0.000 -0.000 -0.000 3/26244 810.0 0.437 0.437 3.389 0.000 -0.000 -0.000 3/26244 820.0 0.432 0.432 3.364 0.000 -0.000 -0.000 3/26244 830.0 0.427 0.427 3.341 0.000 -0.000 -0.000 3/26244 840.0 0.423 0.423 3.317 0.000 -0.000 -0.000 3/26244 850.0 0.418 0.418 3.294 0.000 -0.000 -0.000 3/26244 860.0 0.413 0.413 3.270 0.000 -0.000 -0.000 3/26244 870.0 0.409 0.409 3.248 0.000 -0.000 -0.000 3/26244 880.0 0.405 0.405 3.225 0.000 -0.000 -0.000 3/26244 890.0 0.400 0.400 3.203 0.000 -0.000 -0.000 3/26244 900.0 0.396 0.396 3.180 0.000 -0.000 -0.000 3/26244 910.0 0.392 0.392 3.159 0.000 -0.000 -0.000 3/26244 920.0 0.388 0.388 3.137 0.000 -0.000 -0.000 3/26244 930.0 0.384 0.384 3.116 0.000 -0.000 -0.000 3/26244 940.0 0.380 0.380 3.094 0.000 -0.000 -0.000 3/26244 950.0 0.377 0.377 3.074 0.000 -0.000 -0.000 3/26244 960.0 0.373 0.373 3.053 0.000 -0.000 -0.000 3/26244 970.0 0.369 0.369 3.033 0.000 -0.000 -0.000 3/26244 980.0 0.366 0.366 3.012 0.000 -0.000 -0.000 3/26244 990.0 0.362 0.362 2.992 0.000 -0.000 -0.000 3/26244 1000.0 0.359 0.359 2.973 0.000 -0.000 -0.000 3/26244 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:44:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|