----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:56:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.715138130368838 2.144935999645087 6.701894639999993 b -3.715138130368830 2.144935999645087 6.701894639999993 c 0.000000000000004 -4.289871999290180 6.701894639999993 Atomic positions (fractional): *1 Se 0.76843135686362 0.28142626371799 0.76843135686362 78.960 2 Se 0.28142626371799 0.76843135686362 0.76843135686362 78.960 3 Se 0.76843135686362 0.76843135686362 0.28142626371799 78.960 4 Se 0.71857373628201 0.23156864313638 0.23156864313638 78.960 5 Se 0.23156864313638 0.71857373628201 0.23156864313638 78.960 6 Se 0.23156864313638 0.23156864313638 0.71857373628201 78.960 *7 Rb 0.80068577782826 0.80068577782826 0.80068577782826 85.468 8 Rb 0.19931422217174 0.19931422217174 0.19931422217174 85.468 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 *10 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 12 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.430276260737668 0.000000000000000 0.000000000000000 b -3.715138130368834 6.434807998935267 0.000000000000000 c 0.000000000000000 0.000000000000000 20.105683920000001 Atomic positions (fractional): *1 Se 0.49566836438188 0.50433163561812 0.27276299248175 78.960 > 1 2 Se 0.00866327123625 0.50433163561812 0.27276299248175 78.960 > 2 3 Se 0.49566836438188 0.99133672876375 0.27276299248175 78.960 > 3 4 Se 0.65800339543042 0.82900169771521 0.06057034085159 78.960 > 4 5 Se 0.17099830228479 0.82900169771521 0.06057034085159 78.960 > 5 6 Se 0.17099830228479 0.34199660456958 0.06057034085159 78.960 > 6 7 Se 0.16233503104854 0.83766496895146 0.60609632581508 78.960 > 1 8 Se 0.67532993790291 0.83766496895146 0.60609632581508 78.960 > 2 9 Se 0.16233503104854 0.32467006209709 0.60609632581508 78.960 > 3 10 Se 0.32467006209709 0.16233503104854 0.39390367418492 78.960 > 4 11 Se 0.83766496895146 0.16233503104854 0.39390367418492 78.960 > 5 12 Se 0.83766496895146 0.67532993790291 0.39390367418492 78.960 > 6 13 Se 0.82900169771521 0.17099830228479 0.93942965914841 78.960 > 1 14 Se 0.34199660456958 0.17099830228479 0.93942965914841 78.960 > 2 15 Se 0.82900169771521 0.65800339543042 0.93942965914841 78.960 > 3 16 Se 0.99133672876375 0.49566836438188 0.72723700751825 78.960 > 4 17 Se 0.50433163561812 0.49566836438188 0.72723700751825 78.960 > 5 18 Se 0.50433163561812 0.00866327123625 0.72723700751825 78.960 > 6 *19 Rb 0.66666666666667 0.33333333333333 0.13401911116159 85.468 > 7 20 Rb 0.00000000000000 0.00000000000000 0.19931422217174 85.468 > 8 21 Rb 0.33333333333333 0.66666666666667 0.46735244449493 85.468 > 7 22 Rb 0.66666666666667 0.33333333333333 0.53264755550508 85.468 > 8 23 Rb 0.00000000000000 0.00000000000000 0.80068577782826 85.468 > 7 24 Rb 0.33333333333333 0.66666666666667 0.86598088883841 85.468 > 8 *25 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 *26 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 10 27 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 11 28 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 12 29 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 9 30 Pt 0.16666666666667 0.83333333333333 0.33333333333333 195.084 > 10 31 Pt 0.16666666666667 0.33333333333333 0.33333333333333 195.084 > 11 32 Pt 0.66666666666667 0.83333333333333 0.33333333333333 195.084 > 12 33 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 9 34 Pt 0.83333333333333 0.16666666666667 0.66666666666667 195.084 > 10 35 Pt 0.83333333333333 0.66666666666667 0.66666666666667 195.084 > 11 36 Pt 0.33333333333333 0.16666666666667 0.66666666666667 195.084 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.860552521475336 0.000000000000000 0.000000000000000 b -7.430276260737668 12.869615997870534 0.000000000000000 c 0.000000000000000 0.000000000000000 20.105683920000001 Atomic positions (fractional): *1 Se 0.24783418219094 0.25216581780906 0.27276299248175 78.960 > 1 2 Se 0.74783418219094 0.25216581780906 0.27276299248175 78.960 > 1 3 Se 0.24783418219094 0.75216581780906 0.27276299248175 78.960 > 1 4 Se 0.74783418219094 0.75216581780906 0.27276299248175 78.960 > 1 5 Se 0.00433163561812 0.25216581780906 0.27276299248175 78.960 > 2 6 Se 0.50433163561812 0.25216581780906 0.27276299248175 78.960 > 2 7 Se 0.00433163561812 0.75216581780906 0.27276299248175 78.960 > 2 8 Se 0.50433163561812 0.75216581780906 0.27276299248175 78.960 > 2 9 Se 0.24783418219094 0.49566836438188 0.27276299248175 78.960 > 3 10 Se 0.74783418219094 0.49566836438188 0.27276299248175 78.960 > 3 11 Se 0.24783418219094 0.99566836438188 0.27276299248175 78.960 > 3 12 Se 0.74783418219094 0.99566836438188 0.27276299248175 78.960 > 3 13 Se 0.32900169771521 0.41450084885761 0.06057034085159 78.960 > 4 14 Se 0.82900169771521 0.41450084885761 0.06057034085159 78.960 > 4 15 Se 0.32900169771521 0.91450084885760 0.06057034085159 78.960 > 4 16 Se 0.82900169771521 0.91450084885760 0.06057034085159 78.960 > 4 17 Se 0.08549915114239 0.41450084885761 0.06057034085159 78.960 > 5 18 Se 0.58549915114240 0.41450084885761 0.06057034085159 78.960 > 5 19 Se 0.08549915114239 0.91450084885760 0.06057034085159 78.960 > 5 20 Se 0.58549915114240 0.91450084885760 0.06057034085159 78.960 > 5 21 Se 0.08549915114239 0.17099830228479 0.06057034085159 78.960 > 6 22 Se 0.58549915114240 0.17099830228479 0.06057034085159 78.960 > 6 23 Se 0.08549915114239 0.67099830228479 0.06057034085159 78.960 > 6 24 Se 0.58549915114240 0.67099830228479 0.06057034085159 78.960 > 6 25 Se 0.08116751552427 0.41883248447573 0.60609632581508 78.960 > 1 26 Se 0.58116751552427 0.41883248447573 0.60609632581508 78.960 > 1 27 Se 0.08116751552427 0.91883248447573 0.60609632581508 78.960 > 1 28 Se 0.58116751552427 0.91883248447573 0.60609632581508 78.960 > 1 29 Se 0.33766496895146 0.41883248447573 0.60609632581508 78.960 > 2 30 Se 0.83766496895146 0.41883248447573 0.60609632581508 78.960 > 2 31 Se 0.33766496895146 0.91883248447573 0.60609632581508 78.960 > 2 32 Se 0.83766496895146 0.91883248447573 0.60609632581508 78.960 > 2 33 Se 0.08116751552427 0.16233503104854 0.60609632581508 78.960 > 3 34 Se 0.58116751552427 0.16233503104854 0.60609632581508 78.960 > 3 35 Se 0.08116751552427 0.66233503104854 0.60609632581508 78.960 > 3 36 Se 0.58116751552427 0.66233503104854 0.60609632581508 78.960 > 3 37 Se 0.16233503104854 0.08116751552427 0.39390367418492 78.960 > 4 38 Se 0.66233503104854 0.08116751552427 0.39390367418492 78.960 > 4 39 Se 0.16233503104854 0.58116751552427 0.39390367418492 78.960 > 4 40 Se 0.66233503104854 0.58116751552427 0.39390367418492 78.960 > 4 41 Se 0.41883248447573 0.08116751552427 0.39390367418492 78.960 > 5 42 Se 0.91883248447573 0.08116751552427 0.39390367418492 78.960 > 5 43 Se 0.41883248447573 0.58116751552427 0.39390367418492 78.960 > 5 44 Se 0.91883248447573 0.58116751552427 0.39390367418492 78.960 > 5 45 Se 0.41883248447573 0.33766496895146 0.39390367418492 78.960 > 6 46 Se 0.91883248447573 0.33766496895146 0.39390367418492 78.960 > 6 47 Se 0.41883248447573 0.83766496895146 0.39390367418492 78.960 > 6 48 Se 0.91883248447573 0.83766496895146 0.39390367418492 78.960 > 6 49 Se 0.41450084885761 0.08549915114239 0.93942965914841 78.960 > 1 50 Se 0.91450084885760 0.08549915114239 0.93942965914841 78.960 > 1 51 Se 0.41450084885761 0.58549915114240 0.93942965914841 78.960 > 1 52 Se 0.91450084885760 0.58549915114240 0.93942965914841 78.960 > 1 53 Se 0.17099830228479 0.08549915114239 0.93942965914841 78.960 > 2 54 Se 0.67099830228479 0.08549915114239 0.93942965914841 78.960 > 2 55 Se 0.17099830228479 0.58549915114240 0.93942965914841 78.960 > 2 56 Se 0.67099830228479 0.58549915114240 0.93942965914841 78.960 > 2 57 Se 0.41450084885761 0.32900169771521 0.93942965914841 78.960 > 3 58 Se 0.91450084885760 0.32900169771521 0.93942965914841 78.960 > 3 59 Se 0.41450084885761 0.82900169771521 0.93942965914841 78.960 > 3 60 Se 0.91450084885760 0.82900169771521 0.93942965914841 78.960 > 3 61 Se 0.49566836438188 0.24783418219094 0.72723700751825 78.960 > 4 62 Se 0.99566836438188 0.24783418219094 0.72723700751825 78.960 > 4 63 Se 0.49566836438188 0.74783418219094 0.72723700751825 78.960 > 4 64 Se 0.99566836438188 0.74783418219094 0.72723700751825 78.960 > 4 65 Se 0.25216581780906 0.24783418219094 0.72723700751825 78.960 > 5 66 Se 0.75216581780906 0.24783418219094 0.72723700751825 78.960 > 5 67 Se 0.25216581780906 0.74783418219094 0.72723700751825 78.960 > 5 68 Se 0.75216581780906 0.74783418219094 0.72723700751825 78.960 > 5 69 Se 0.25216581780906 0.00433163561812 0.72723700751825 78.960 > 6 70 Se 0.75216581780906 0.00433163561812 0.72723700751825 78.960 > 6 71 Se 0.25216581780906 0.50433163561812 0.72723700751825 78.960 > 6 72 Se 0.75216581780906 0.50433163561812 0.72723700751825 78.960 > 6 *73 Rb 0.33333333333333 0.16666666666667 0.13401911116159 85.468 > 7 74 Rb 0.83333333333333 0.16666666666667 0.13401911116159 85.468 > 7 75 Rb 0.33333333333333 0.66666666666667 0.13401911116159 85.468 > 7 76 Rb 0.83333333333333 0.66666666666667 0.13401911116159 85.468 > 7 77 Rb 0.00000000000000 0.00000000000000 0.19931422217174 85.468 > 8 78 Rb 0.50000000000000 0.00000000000000 0.19931422217174 85.468 > 8 79 Rb 0.00000000000000 0.50000000000000 0.19931422217174 85.468 > 8 80 Rb 0.50000000000000 0.50000000000000 0.19931422217174 85.468 > 8 81 Rb 0.16666666666667 0.33333333333333 0.46735244449493 85.468 > 7 82 Rb 0.66666666666667 0.33333333333333 0.46735244449493 85.468 > 7 83 Rb 0.16666666666667 0.83333333333333 0.46735244449493 85.468 > 7 84 Rb 0.66666666666667 0.83333333333333 0.46735244449493 85.468 > 7 85 Rb 0.33333333333333 0.16666666666667 0.53264755550508 85.468 > 8 86 Rb 0.83333333333333 0.16666666666667 0.53264755550508 85.468 > 8 87 Rb 0.33333333333333 0.66666666666667 0.53264755550508 85.468 > 8 88 Rb 0.83333333333333 0.66666666666667 0.53264755550508 85.468 > 8 89 Rb 0.00000000000000 0.00000000000000 0.80068577782826 85.468 > 7 90 Rb 0.50000000000000 0.00000000000000 0.80068577782826 85.468 > 7 91 Rb 0.00000000000000 0.50000000000000 0.80068577782826 85.468 > 7 92 Rb 0.50000000000000 0.50000000000000 0.80068577782826 85.468 > 7 93 Rb 0.16666666666667 0.33333333333333 0.86598088883841 85.468 > 8 94 Rb 0.66666666666667 0.33333333333333 0.86598088883841 85.468 > 8 95 Rb 0.16666666666667 0.83333333333333 0.86598088883841 85.468 > 8 96 Rb 0.66666666666667 0.83333333333333 0.86598088883841 85.468 > 8 *97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 9 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 9 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 *101 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 10 102 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 10 103 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 10 104 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 10 105 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 11 106 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 11 107 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 11 108 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 11 109 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 12 110 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 12 111 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 12 112 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 12 113 Pt 0.33333333333333 0.16666666666667 0.33333333333333 195.084 > 9 114 Pt 0.83333333333333 0.16666666666667 0.33333333333333 195.084 > 9 115 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 9 116 Pt 0.83333333333333 0.66666666666667 0.33333333333333 195.084 > 9 117 Pt 0.08333333333333 0.41666666666667 0.33333333333333 195.084 > 10 118 Pt 0.58333333333333 0.41666666666667 0.33333333333333 195.084 > 10 119 Pt 0.08333333333333 0.91666666666667 0.33333333333333 195.084 > 10 120 Pt 0.58333333333333 0.91666666666667 0.33333333333333 195.084 > 10 121 Pt 0.08333333333333 0.16666666666667 0.33333333333333 195.084 > 11 122 Pt 0.58333333333333 0.16666666666667 0.33333333333333 195.084 > 11 123 Pt 0.08333333333333 0.66666666666667 0.33333333333333 195.084 > 11 124 Pt 0.58333333333333 0.66666666666667 0.33333333333333 195.084 > 11 125 Pt 0.33333333333333 0.41666666666667 0.33333333333333 195.084 > 12 126 Pt 0.83333333333333 0.41666666666667 0.33333333333333 195.084 > 12 127 Pt 0.33333333333333 0.91666666666667 0.33333333333333 195.084 > 12 128 Pt 0.83333333333333 0.91666666666667 0.33333333333333 195.084 > 12 129 Pt 0.16666666666667 0.33333333333333 0.66666666666667 195.084 > 9 130 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 9 131 Pt 0.16666666666667 0.83333333333333 0.66666666666667 195.084 > 9 132 Pt 0.66666666666667 0.83333333333333 0.66666666666667 195.084 > 9 133 Pt 0.41666666666667 0.08333333333333 0.66666666666667 195.084 > 10 134 Pt 0.91666666666667 0.08333333333333 0.66666666666667 195.084 > 10 135 Pt 0.41666666666667 0.58333333333333 0.66666666666667 195.084 > 10 136 Pt 0.91666666666667 0.58333333333333 0.66666666666667 195.084 > 10 137 Pt 0.41666666666667 0.33333333333333 0.66666666666667 195.084 > 11 138 Pt 0.91666666666667 0.33333333333333 0.66666666666667 195.084 > 11 139 Pt 0.41666666666667 0.83333333333333 0.66666666666667 195.084 > 11 140 Pt 0.91666666666667 0.83333333333333 0.66666666666667 195.084 > 11 141 Pt 0.16666666666667 0.08333333333333 0.66666666666667 195.084 > 12 142 Pt 0.66666666666667 0.08333333333333 0.66666666666667 195.084 > 12 143 Pt 0.16666666666667 0.58333333333333 0.66666666666667 195.084 > 12 144 Pt 0.66666666666667 0.58333333333333 0.66666666666667 195.084 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.0721646 0.0000000 0.0000000 0.0000000 12.0721646 0.0000000 0.0000000 0.0000000 4.5313956 -------------------------- Born effective charges -------------------------- 1 Se -1.0610105 0.2305688 0.0615033 0.2305688 -0.7947726 -0.0355090 0.1396571 -0.0806311 -0.2738775 2 Se -1.0610105 -0.2305688 -0.0615033 -0.2305688 -0.7947726 -0.0355090 -0.1396571 -0.0806311 -0.2738775 3 Se -0.6616536 -0.0000000 0.0000000 0.0000000 -1.1941294 0.0710179 0.0000000 0.1612621 -0.2738775 4 Se -1.0610105 -0.2305688 -0.0615033 -0.2305688 -0.7947726 -0.0355090 -0.1396571 -0.0806311 -0.2738775 5 Se -1.0610105 0.2305688 0.0615033 0.2305688 -0.7947726 -0.0355090 0.1396571 -0.0806311 -0.2738775 6 Se -0.6616536 -0.0000000 0.0000000 0.0000000 -1.1941294 0.0710179 0.0000000 0.1612621 -0.2738775 7 Rb 1.1501078 -0.0000000 -0.0000000 0.0000000 1.1501078 0.0000000 0.0000000 -0.0000000 1.7928259 8 Rb 1.1501078 -0.0000000 -0.0000000 0.0000000 1.1501078 0.0000000 0.0000000 -0.0000000 1.7928259 9 Pt 2.5116073 -0.0000000 -0.0000000 0.0000000 2.5116073 0.0000000 0.0000000 -0.0000000 -0.5249993 10 Pt -0.2400825 0.8520385 -0.6452936 0.8520385 0.7437668 0.3725604 -0.5762730 0.3327114 -0.4724625 11 Pt 1.2356914 -0.0000000 -0.0000000 0.0000000 -0.7320071 -0.7451208 0.0000000 -0.6654227 -0.4724625 12 Pt -0.2400825 -0.8520385 0.6452936 -0.8520385 0.7437668 0.3725604 0.5762730 0.3327114 -0.4724625 ---------------------------------------------------------------------------- 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: 742 Number of blocks in projector: 454 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: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 286 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (742, 728), data: False |-- (124, 120), data: True |-- (286, 282), data: True |-- (332, 326), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.021 Solver_block: 100 / 160 - Time: 0.874 Solver_block: 160 / 160 - Time: 0.549 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.451 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 742 Number of blocks in projector: 454 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: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 286 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (742, 728), data: False |-- (124, 120), data: True |-- (286, 282), data: True |-- (332, 326), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:56:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:56:45]------------------------- 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-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.715138130368838 2.144935999645087 6.701894639999993 b -3.715138130368830 2.144935999645087 6.701894639999993 c 0.000000000000004 -4.289871999290180 6.701894639999993 Atomic positions (fractional): 1 Se 0.76843135686362 0.28142626371799 0.76843135686362 78.960 2 Se 0.28142626371799 0.76843135686362 0.76843135686362 78.960 3 Se 0.76843135686362 0.76843135686362 0.28142626371799 78.960 4 Se 0.71857373628201 0.23156864313638 0.23156864313638 78.960 5 Se 0.23156864313638 0.71857373628201 0.23156864313638 78.960 6 Se 0.23156864313638 0.23156864313638 0.71857373628201 78.960 7 Rb 0.80068577782826 0.80068577782826 0.80068577782826 85.468 8 Rb 0.19931422217174 0.19931422217174 0.19931422217174 85.468 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 12 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.860552521475336 0.000000000000000 0.000000000000000 b -7.430276260737668 12.869615997870534 0.000000000000000 c 0.000000000000000 0.000000000000000 20.105683920000001 Atomic positions (fractional): 1 Se 0.24783418219094 0.25216581780906 0.27276299248175 78.960 > 1 2 Se 0.74783418219094 0.25216581780906 0.27276299248175 78.960 > 1 3 Se 0.24783418219094 0.75216581780906 0.27276299248175 78.960 > 1 4 Se 0.74783418219094 0.75216581780906 0.27276299248175 78.960 > 1 5 Se 0.00433163561812 0.25216581780906 0.27276299248175 78.960 > 5 6 Se 0.50433163561812 0.25216581780906 0.27276299248175 78.960 > 5 7 Se 0.00433163561812 0.75216581780906 0.27276299248175 78.960 > 5 8 Se 0.50433163561812 0.75216581780906 0.27276299248175 78.960 > 5 9 Se 0.24783418219094 0.49566836438188 0.27276299248175 78.960 > 9 10 Se 0.74783418219094 0.49566836438188 0.27276299248175 78.960 > 9 11 Se 0.24783418219094 0.99566836438188 0.27276299248175 78.960 > 9 12 Se 0.74783418219094 0.99566836438188 0.27276299248175 78.960 > 9 13 Se 0.32900169771521 0.41450084885761 0.06057034085159 78.960 > 13 14 Se 0.82900169771521 0.41450084885761 0.06057034085159 78.960 > 13 15 Se 0.32900169771521 0.91450084885760 0.06057034085159 78.960 > 13 16 Se 0.82900169771521 0.91450084885760 0.06057034085159 78.960 > 13 17 Se 0.08549915114239 0.41450084885761 0.06057034085159 78.960 > 17 18 Se 0.58549915114240 0.41450084885761 0.06057034085159 78.960 > 17 19 Se 0.08549915114239 0.91450084885760 0.06057034085159 78.960 > 17 20 Se 0.58549915114240 0.91450084885760 0.06057034085159 78.960 > 17 21 Se 0.08549915114239 0.17099830228479 0.06057034085159 78.960 > 21 22 Se 0.58549915114240 0.17099830228479 0.06057034085159 78.960 > 21 23 Se 0.08549915114239 0.67099830228479 0.06057034085159 78.960 > 21 24 Se 0.58549915114240 0.67099830228479 0.06057034085159 78.960 > 21 25 Se 0.08116751552427 0.41883248447573 0.60609632581508 78.960 > 1 26 Se 0.58116751552427 0.41883248447573 0.60609632581508 78.960 > 1 27 Se 0.08116751552427 0.91883248447573 0.60609632581508 78.960 > 1 28 Se 0.58116751552427 0.91883248447573 0.60609632581508 78.960 > 1 29 Se 0.33766496895146 0.41883248447573 0.60609632581508 78.960 > 5 30 Se 0.83766496895146 0.41883248447573 0.60609632581508 78.960 > 5 31 Se 0.33766496895146 0.91883248447573 0.60609632581508 78.960 > 5 32 Se 0.83766496895146 0.91883248447573 0.60609632581508 78.960 > 5 33 Se 0.08116751552427 0.16233503104854 0.60609632581508 78.960 > 9 34 Se 0.58116751552427 0.16233503104854 0.60609632581508 78.960 > 9 35 Se 0.08116751552427 0.66233503104854 0.60609632581508 78.960 > 9 36 Se 0.58116751552427 0.66233503104854 0.60609632581508 78.960 > 9 37 Se 0.16233503104854 0.08116751552427 0.39390367418492 78.960 > 13 38 Se 0.66233503104854 0.08116751552427 0.39390367418492 78.960 > 13 39 Se 0.16233503104854 0.58116751552427 0.39390367418492 78.960 > 13 40 Se 0.66233503104854 0.58116751552427 0.39390367418492 78.960 > 13 41 Se 0.41883248447573 0.08116751552427 0.39390367418492 78.960 > 17 42 Se 0.91883248447573 0.08116751552427 0.39390367418492 78.960 > 17 43 Se 0.41883248447573 0.58116751552427 0.39390367418492 78.960 > 17 44 Se 0.91883248447573 0.58116751552427 0.39390367418492 78.960 > 17 45 Se 0.41883248447573 0.33766496895146 0.39390367418492 78.960 > 21 46 Se 0.91883248447573 0.33766496895146 0.39390367418492 78.960 > 21 47 Se 0.41883248447573 0.83766496895146 0.39390367418492 78.960 > 21 48 Se 0.91883248447573 0.83766496895146 0.39390367418492 78.960 > 21 49 Se 0.41450084885761 0.08549915114239 0.93942965914841 78.960 > 1 50 Se 0.91450084885760 0.08549915114239 0.93942965914841 78.960 > 1 51 Se 0.41450084885761 0.58549915114240 0.93942965914841 78.960 > 1 52 Se 0.91450084885760 0.58549915114240 0.93942965914841 78.960 > 1 53 Se 0.17099830228479 0.08549915114239 0.93942965914841 78.960 > 5 54 Se 0.67099830228479 0.08549915114239 0.93942965914841 78.960 > 5 55 Se 0.17099830228479 0.58549915114240 0.93942965914841 78.960 > 5 56 Se 0.67099830228479 0.58549915114240 0.93942965914841 78.960 > 5 57 Se 0.41450084885761 0.32900169771521 0.93942965914841 78.960 > 9 58 Se 0.91450084885760 0.32900169771521 0.93942965914841 78.960 > 9 59 Se 0.41450084885761 0.82900169771521 0.93942965914841 78.960 > 9 60 Se 0.91450084885760 0.82900169771521 0.93942965914841 78.960 > 9 61 Se 0.49566836438188 0.24783418219094 0.72723700751825 78.960 > 13 62 Se 0.99566836438188 0.24783418219094 0.72723700751825 78.960 > 13 63 Se 0.49566836438188 0.74783418219094 0.72723700751825 78.960 > 13 64 Se 0.99566836438188 0.74783418219094 0.72723700751825 78.960 > 13 65 Se 0.25216581780906 0.24783418219094 0.72723700751825 78.960 > 17 66 Se 0.75216581780906 0.24783418219094 0.72723700751825 78.960 > 17 67 Se 0.25216581780906 0.74783418219094 0.72723700751825 78.960 > 17 68 Se 0.75216581780906 0.74783418219094 0.72723700751825 78.960 > 17 69 Se 0.25216581780906 0.00433163561812 0.72723700751825 78.960 > 21 70 Se 0.75216581780906 0.00433163561812 0.72723700751825 78.960 > 21 71 Se 0.25216581780906 0.50433163561812 0.72723700751825 78.960 > 21 72 Se 0.75216581780906 0.50433163561812 0.72723700751825 78.960 > 21 73 Rb 0.33333333333333 0.16666666666667 0.13401911116159 85.468 > 73 74 Rb 0.83333333333333 0.16666666666667 0.13401911116159 85.468 > 73 75 Rb 0.33333333333333 0.66666666666667 0.13401911116159 85.468 > 73 76 Rb 0.83333333333333 0.66666666666667 0.13401911116159 85.468 > 73 77 Rb 0.00000000000000 0.00000000000000 0.19931422217174 85.468 > 77 78 Rb 0.50000000000000 0.00000000000000 0.19931422217174 85.468 > 77 79 Rb 0.00000000000000 0.50000000000000 0.19931422217174 85.468 > 77 80 Rb 0.50000000000000 0.50000000000000 0.19931422217174 85.468 > 77 81 Rb 0.16666666666667 0.33333333333333 0.46735244449493 85.468 > 73 82 Rb 0.66666666666667 0.33333333333333 0.46735244449493 85.468 > 73 83 Rb 0.16666666666667 0.83333333333333 0.46735244449493 85.468 > 73 84 Rb 0.66666666666667 0.83333333333333 0.46735244449493 85.468 > 73 85 Rb 0.33333333333333 0.16666666666667 0.53264755550508 85.468 > 77 86 Rb 0.83333333333333 0.16666666666667 0.53264755550508 85.468 > 77 87 Rb 0.33333333333333 0.66666666666667 0.53264755550508 85.468 > 77 88 Rb 0.83333333333333 0.66666666666667 0.53264755550508 85.468 > 77 89 Rb 0.00000000000000 0.00000000000000 0.80068577782826 85.468 > 73 90 Rb 0.50000000000000 0.00000000000000 0.80068577782826 85.468 > 73 91 Rb 0.00000000000000 0.50000000000000 0.80068577782826 85.468 > 73 92 Rb 0.50000000000000 0.50000000000000 0.80068577782826 85.468 > 73 93 Rb 0.16666666666667 0.33333333333333 0.86598088883841 85.468 > 77 94 Rb 0.66666666666667 0.33333333333333 0.86598088883841 85.468 > 77 95 Rb 0.16666666666667 0.83333333333333 0.86598088883841 85.468 > 77 96 Rb 0.66666666666667 0.83333333333333 0.86598088883841 85.468 > 77 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 101 102 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 101 103 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 101 104 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 101 105 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 105 106 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 105 107 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 105 108 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 105 109 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 109 110 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 109 111 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 109 112 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 109 113 Pt 0.33333333333333 0.16666666666667 0.33333333333333 195.084 > 97 114 Pt 0.83333333333333 0.16666666666667 0.33333333333333 195.084 > 97 115 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 97 116 Pt 0.83333333333333 0.66666666666667 0.33333333333333 195.084 > 97 117 Pt 0.08333333333333 0.41666666666667 0.33333333333333 195.084 > 101 118 Pt 0.58333333333333 0.41666666666667 0.33333333333333 195.084 > 101 119 Pt 0.08333333333333 0.91666666666667 0.33333333333333 195.084 > 101 120 Pt 0.58333333333333 0.91666666666667 0.33333333333333 195.084 > 101 121 Pt 0.08333333333333 0.16666666666667 0.33333333333333 195.084 > 105 122 Pt 0.58333333333333 0.16666666666667 0.33333333333333 195.084 > 105 123 Pt 0.08333333333333 0.66666666666667 0.33333333333333 195.084 > 105 124 Pt 0.58333333333333 0.66666666666667 0.33333333333333 195.084 > 105 125 Pt 0.33333333333333 0.41666666666667 0.33333333333333 195.084 > 109 126 Pt 0.83333333333333 0.41666666666667 0.33333333333333 195.084 > 109 127 Pt 0.33333333333333 0.91666666666667 0.33333333333333 195.084 > 109 128 Pt 0.83333333333333 0.91666666666667 0.33333333333333 195.084 > 109 129 Pt 0.16666666666667 0.33333333333333 0.66666666666667 195.084 > 97 130 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 97 131 Pt 0.16666666666667 0.83333333333333 0.66666666666667 195.084 > 97 132 Pt 0.66666666666667 0.83333333333333 0.66666666666667 195.084 > 97 133 Pt 0.41666666666667 0.08333333333333 0.66666666666667 195.084 > 101 134 Pt 0.91666666666667 0.08333333333333 0.66666666666667 195.084 > 101 135 Pt 0.41666666666667 0.58333333333333 0.66666666666667 195.084 > 101 136 Pt 0.91666666666667 0.58333333333333 0.66666666666667 195.084 > 101 137 Pt 0.41666666666667 0.33333333333333 0.66666666666667 195.084 > 105 138 Pt 0.91666666666667 0.33333333333333 0.66666666666667 195.084 > 105 139 Pt 0.41666666666667 0.83333333333333 0.66666666666667 195.084 > 105 140 Pt 0.91666666666667 0.83333333333333 0.66666666666667 195.084 > 105 141 Pt 0.16666666666667 0.08333333333333 0.66666666666667 195.084 > 109 142 Pt 0.66666666666667 0.08333333333333 0.66666666666667 195.084 > 109 143 Pt 0.16666666666667 0.58333333333333 0.66666666666667 195.084 > 109 144 Pt 0.66666666666667 0.58333333333333 0.66666666666667 195.084 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.0721646 0.0000000 0.0000000 0.0000000 12.0721646 0.0000000 0.0000000 0.0000000 4.5313956 -------------------------- Born effective charges -------------------------- 1 Se -1.0610105 0.2305688 0.0615033 0.2305688 -0.7947726 -0.0355090 0.1396571 -0.0806311 -0.2738775 2 Se -1.0610105 -0.2305688 -0.0615033 -0.2305688 -0.7947726 -0.0355090 -0.1396571 -0.0806311 -0.2738775 3 Se -0.6616536 -0.0000000 0.0000000 0.0000000 -1.1941294 0.0710179 0.0000000 0.1612621 -0.2738775 4 Se -1.0610105 -0.2305688 -0.0615033 -0.2305688 -0.7947726 -0.0355090 -0.1396571 -0.0806311 -0.2738775 5 Se -1.0610105 0.2305688 0.0615033 0.2305688 -0.7947726 -0.0355090 0.1396571 -0.0806311 -0.2738775 6 Se -0.6616536 -0.0000000 0.0000000 0.0000000 -1.1941294 0.0710179 0.0000000 0.1612621 -0.2738775 7 Rb 1.1501078 -0.0000000 -0.0000000 0.0000000 1.1501078 0.0000000 0.0000000 -0.0000000 1.7928259 8 Rb 1.1501078 -0.0000000 -0.0000000 0.0000000 1.1501078 0.0000000 0.0000000 -0.0000000 1.7928259 9 Pt 2.5116073 -0.0000000 -0.0000000 0.0000000 2.5116073 0.0000000 0.0000000 -0.0000000 -0.5249993 10 Pt -0.2400825 0.8520385 -0.6452936 0.8520385 0.7437668 0.3725604 -0.5762730 0.3327114 -0.4724625 11 Pt 1.2356914 -0.0000000 -0.0000000 0.0000000 -0.7320071 -0.7451208 0.0000000 -0.6654227 -0.4724625 12 Pt -0.2400825 -0.8520385 0.6452936 -0.8520385 0.7437668 0.3725604 0.5762730 0.3327114 -0.4724625 ---------------------------------------------------------------------------- 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] Computing fc3[ 101, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:56:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:56:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.715138130368838 2.144935999645087 6.701894639999993 b -3.715138130368830 2.144935999645087 6.701894639999993 c 0.000000000000004 -4.289871999290180 6.701894639999993 Atomic positions (fractional): 1 Se 0.76843135686362 0.28142626371799 0.76843135686362 78.960 2 Se 0.28142626371799 0.76843135686362 0.76843135686362 78.960 3 Se 0.76843135686362 0.76843135686362 0.28142626371799 78.960 4 Se 0.71857373628201 0.23156864313638 0.23156864313638 78.960 5 Se 0.23156864313638 0.71857373628201 0.23156864313638 78.960 6 Se 0.23156864313638 0.23156864313638 0.71857373628201 78.960 7 Rb 0.80068577782826 0.80068577782826 0.80068577782826 85.468 8 Rb 0.19931422217174 0.19931422217174 0.19931422217174 85.468 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 12 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.860552521475336 0.000000000000000 0.000000000000000 b -7.430276260737668 12.869615997870534 0.000000000000000 c 0.000000000000000 0.000000000000000 20.105683920000001 Atomic positions (fractional): 1 Se 0.24783418219094 0.25216581780906 0.27276299248175 78.960 > 1 2 Se 0.74783418219094 0.25216581780906 0.27276299248175 78.960 > 1 3 Se 0.24783418219094 0.75216581780906 0.27276299248175 78.960 > 1 4 Se 0.74783418219094 0.75216581780906 0.27276299248175 78.960 > 1 5 Se 0.00433163561812 0.25216581780906 0.27276299248175 78.960 > 5 6 Se 0.50433163561812 0.25216581780906 0.27276299248175 78.960 > 5 7 Se 0.00433163561812 0.75216581780906 0.27276299248175 78.960 > 5 8 Se 0.50433163561812 0.75216581780906 0.27276299248175 78.960 > 5 9 Se 0.24783418219094 0.49566836438188 0.27276299248175 78.960 > 9 10 Se 0.74783418219094 0.49566836438188 0.27276299248175 78.960 > 9 11 Se 0.24783418219094 0.99566836438188 0.27276299248175 78.960 > 9 12 Se 0.74783418219094 0.99566836438188 0.27276299248175 78.960 > 9 13 Se 0.32900169771521 0.41450084885761 0.06057034085159 78.960 > 13 14 Se 0.82900169771521 0.41450084885761 0.06057034085159 78.960 > 13 15 Se 0.32900169771521 0.91450084885760 0.06057034085159 78.960 > 13 16 Se 0.82900169771521 0.91450084885760 0.06057034085159 78.960 > 13 17 Se 0.08549915114239 0.41450084885761 0.06057034085159 78.960 > 17 18 Se 0.58549915114240 0.41450084885761 0.06057034085159 78.960 > 17 19 Se 0.08549915114239 0.91450084885760 0.06057034085159 78.960 > 17 20 Se 0.58549915114240 0.91450084885760 0.06057034085159 78.960 > 17 21 Se 0.08549915114239 0.17099830228479 0.06057034085159 78.960 > 21 22 Se 0.58549915114240 0.17099830228479 0.06057034085159 78.960 > 21 23 Se 0.08549915114239 0.67099830228479 0.06057034085159 78.960 > 21 24 Se 0.58549915114240 0.67099830228479 0.06057034085159 78.960 > 21 25 Se 0.08116751552427 0.41883248447573 0.60609632581508 78.960 > 1 26 Se 0.58116751552427 0.41883248447573 0.60609632581508 78.960 > 1 27 Se 0.08116751552427 0.91883248447573 0.60609632581508 78.960 > 1 28 Se 0.58116751552427 0.91883248447573 0.60609632581508 78.960 > 1 29 Se 0.33766496895146 0.41883248447573 0.60609632581508 78.960 > 5 30 Se 0.83766496895146 0.41883248447573 0.60609632581508 78.960 > 5 31 Se 0.33766496895146 0.91883248447573 0.60609632581508 78.960 > 5 32 Se 0.83766496895146 0.91883248447573 0.60609632581508 78.960 > 5 33 Se 0.08116751552427 0.16233503104854 0.60609632581508 78.960 > 9 34 Se 0.58116751552427 0.16233503104854 0.60609632581508 78.960 > 9 35 Se 0.08116751552427 0.66233503104854 0.60609632581508 78.960 > 9 36 Se 0.58116751552427 0.66233503104854 0.60609632581508 78.960 > 9 37 Se 0.16233503104854 0.08116751552427 0.39390367418492 78.960 > 13 38 Se 0.66233503104854 0.08116751552427 0.39390367418492 78.960 > 13 39 Se 0.16233503104854 0.58116751552427 0.39390367418492 78.960 > 13 40 Se 0.66233503104854 0.58116751552427 0.39390367418492 78.960 > 13 41 Se 0.41883248447573 0.08116751552427 0.39390367418492 78.960 > 17 42 Se 0.91883248447573 0.08116751552427 0.39390367418492 78.960 > 17 43 Se 0.41883248447573 0.58116751552427 0.39390367418492 78.960 > 17 44 Se 0.91883248447573 0.58116751552427 0.39390367418492 78.960 > 17 45 Se 0.41883248447573 0.33766496895146 0.39390367418492 78.960 > 21 46 Se 0.91883248447573 0.33766496895146 0.39390367418492 78.960 > 21 47 Se 0.41883248447573 0.83766496895146 0.39390367418492 78.960 > 21 48 Se 0.91883248447573 0.83766496895146 0.39390367418492 78.960 > 21 49 Se 0.41450084885761 0.08549915114239 0.93942965914841 78.960 > 1 50 Se 0.91450084885760 0.08549915114239 0.93942965914841 78.960 > 1 51 Se 0.41450084885761 0.58549915114240 0.93942965914841 78.960 > 1 52 Se 0.91450084885760 0.58549915114240 0.93942965914841 78.960 > 1 53 Se 0.17099830228479 0.08549915114239 0.93942965914841 78.960 > 5 54 Se 0.67099830228479 0.08549915114239 0.93942965914841 78.960 > 5 55 Se 0.17099830228479 0.58549915114240 0.93942965914841 78.960 > 5 56 Se 0.67099830228479 0.58549915114240 0.93942965914841 78.960 > 5 57 Se 0.41450084885761 0.32900169771521 0.93942965914841 78.960 > 9 58 Se 0.91450084885760 0.32900169771521 0.93942965914841 78.960 > 9 59 Se 0.41450084885761 0.82900169771521 0.93942965914841 78.960 > 9 60 Se 0.91450084885760 0.82900169771521 0.93942965914841 78.960 > 9 61 Se 0.49566836438188 0.24783418219094 0.72723700751825 78.960 > 13 62 Se 0.99566836438188 0.24783418219094 0.72723700751825 78.960 > 13 63 Se 0.49566836438188 0.74783418219094 0.72723700751825 78.960 > 13 64 Se 0.99566836438188 0.74783418219094 0.72723700751825 78.960 > 13 65 Se 0.25216581780906 0.24783418219094 0.72723700751825 78.960 > 17 66 Se 0.75216581780906 0.24783418219094 0.72723700751825 78.960 > 17 67 Se 0.25216581780906 0.74783418219094 0.72723700751825 78.960 > 17 68 Se 0.75216581780906 0.74783418219094 0.72723700751825 78.960 > 17 69 Se 0.25216581780906 0.00433163561812 0.72723700751825 78.960 > 21 70 Se 0.75216581780906 0.00433163561812 0.72723700751825 78.960 > 21 71 Se 0.25216581780906 0.50433163561812 0.72723700751825 78.960 > 21 72 Se 0.75216581780906 0.50433163561812 0.72723700751825 78.960 > 21 73 Rb 0.33333333333333 0.16666666666667 0.13401911116159 85.468 > 73 74 Rb 0.83333333333333 0.16666666666667 0.13401911116159 85.468 > 73 75 Rb 0.33333333333333 0.66666666666667 0.13401911116159 85.468 > 73 76 Rb 0.83333333333333 0.66666666666667 0.13401911116159 85.468 > 73 77 Rb 0.00000000000000 0.00000000000000 0.19931422217174 85.468 > 77 78 Rb 0.50000000000000 0.00000000000000 0.19931422217174 85.468 > 77 79 Rb 0.00000000000000 0.50000000000000 0.19931422217174 85.468 > 77 80 Rb 0.50000000000000 0.50000000000000 0.19931422217174 85.468 > 77 81 Rb 0.16666666666667 0.33333333333333 0.46735244449493 85.468 > 73 82 Rb 0.66666666666667 0.33333333333333 0.46735244449493 85.468 > 73 83 Rb 0.16666666666667 0.83333333333333 0.46735244449493 85.468 > 73 84 Rb 0.66666666666667 0.83333333333333 0.46735244449493 85.468 > 73 85 Rb 0.33333333333333 0.16666666666667 0.53264755550508 85.468 > 77 86 Rb 0.83333333333333 0.16666666666667 0.53264755550508 85.468 > 77 87 Rb 0.33333333333333 0.66666666666667 0.53264755550508 85.468 > 77 88 Rb 0.83333333333333 0.66666666666667 0.53264755550508 85.468 > 77 89 Rb 0.00000000000000 0.00000000000000 0.80068577782826 85.468 > 73 90 Rb 0.50000000000000 0.00000000000000 0.80068577782826 85.468 > 73 91 Rb 0.00000000000000 0.50000000000000 0.80068577782826 85.468 > 73 92 Rb 0.50000000000000 0.50000000000000 0.80068577782826 85.468 > 73 93 Rb 0.16666666666667 0.33333333333333 0.86598088883841 85.468 > 77 94 Rb 0.66666666666667 0.33333333333333 0.86598088883841 85.468 > 77 95 Rb 0.16666666666667 0.83333333333333 0.86598088883841 85.468 > 77 96 Rb 0.66666666666667 0.83333333333333 0.86598088883841 85.468 > 77 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 101 102 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 101 103 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 101 104 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 101 105 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 105 106 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 105 107 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 105 108 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 105 109 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 109 110 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 109 111 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 109 112 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 109 113 Pt 0.33333333333333 0.16666666666667 0.33333333333333 195.084 > 97 114 Pt 0.83333333333333 0.16666666666667 0.33333333333333 195.084 > 97 115 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 97 116 Pt 0.83333333333333 0.66666666666667 0.33333333333333 195.084 > 97 117 Pt 0.08333333333333 0.41666666666667 0.33333333333333 195.084 > 101 118 Pt 0.58333333333333 0.41666666666667 0.33333333333333 195.084 > 101 119 Pt 0.08333333333333 0.91666666666667 0.33333333333333 195.084 > 101 120 Pt 0.58333333333333 0.91666666666667 0.33333333333333 195.084 > 101 121 Pt 0.08333333333333 0.16666666666667 0.33333333333333 195.084 > 105 122 Pt 0.58333333333333 0.16666666666667 0.33333333333333 195.084 > 105 123 Pt 0.08333333333333 0.66666666666667 0.33333333333333 195.084 > 105 124 Pt 0.58333333333333 0.66666666666667 0.33333333333333 195.084 > 105 125 Pt 0.33333333333333 0.41666666666667 0.33333333333333 195.084 > 109 126 Pt 0.83333333333333 0.41666666666667 0.33333333333333 195.084 > 109 127 Pt 0.33333333333333 0.91666666666667 0.33333333333333 195.084 > 109 128 Pt 0.83333333333333 0.91666666666667 0.33333333333333 195.084 > 109 129 Pt 0.16666666666667 0.33333333333333 0.66666666666667 195.084 > 97 130 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 97 131 Pt 0.16666666666667 0.83333333333333 0.66666666666667 195.084 > 97 132 Pt 0.66666666666667 0.83333333333333 0.66666666666667 195.084 > 97 133 Pt 0.41666666666667 0.08333333333333 0.66666666666667 195.084 > 101 134 Pt 0.91666666666667 0.08333333333333 0.66666666666667 195.084 > 101 135 Pt 0.41666666666667 0.58333333333333 0.66666666666667 195.084 > 101 136 Pt 0.91666666666667 0.58333333333333 0.66666666666667 195.084 > 101 137 Pt 0.41666666666667 0.33333333333333 0.66666666666667 195.084 > 105 138 Pt 0.91666666666667 0.33333333333333 0.66666666666667 195.084 > 105 139 Pt 0.41666666666667 0.83333333333333 0.66666666666667 195.084 > 105 140 Pt 0.91666666666667 0.83333333333333 0.66666666666667 195.084 > 105 141 Pt 0.16666666666667 0.08333333333333 0.66666666666667 195.084 > 109 142 Pt 0.66666666666667 0.08333333333333 0.66666666666667 195.084 > 109 143 Pt 0.16666666666667 0.58333333333333 0.66666666666667 195.084 > 109 144 Pt 0.66666666666667 0.58333333333333 0.66666666666667 195.084 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.0721646 0.0000000 0.0000000 0.0000000 12.0721646 0.0000000 0.0000000 0.0000000 4.5313956 -------------------------- Born effective charges -------------------------- 1 Se -1.0610105 0.2305688 0.0615033 0.2305688 -0.7947726 -0.0355090 0.1396571 -0.0806311 -0.2738775 2 Se -1.0610105 -0.2305688 -0.0615033 -0.2305688 -0.7947726 -0.0355090 -0.1396571 -0.0806311 -0.2738775 3 Se -0.6616536 -0.0000000 0.0000000 0.0000000 -1.1941294 0.0710179 0.0000000 0.1612621 -0.2738775 4 Se -1.0610105 -0.2305688 -0.0615033 -0.2305688 -0.7947726 -0.0355090 -0.1396571 -0.0806311 -0.2738775 5 Se -1.0610105 0.2305688 0.0615033 0.2305688 -0.7947726 -0.0355090 0.1396571 -0.0806311 -0.2738775 6 Se -0.6616536 -0.0000000 0.0000000 0.0000000 -1.1941294 0.0710179 0.0000000 0.1612621 -0.2738775 7 Rb 1.1501078 -0.0000000 -0.0000000 0.0000000 1.1501078 0.0000000 0.0000000 -0.0000000 1.7928259 8 Rb 1.1501078 -0.0000000 -0.0000000 0.0000000 1.1501078 0.0000000 0.0000000 -0.0000000 1.7928259 9 Pt 2.5116073 -0.0000000 -0.0000000 0.0000000 2.5116073 0.0000000 0.0000000 -0.0000000 -0.5249993 10 Pt -0.2400825 0.8520385 -0.6452936 0.8520385 0.7437668 0.3725604 -0.5762730 0.3327114 -0.4724625 11 Pt 1.2356914 -0.0000000 -0.0000000 0.0000000 -0.7320071 -0.7451208 0.0000000 -0.6654227 -0.4724625 12 Pt -0.2400825 -0.8520385 0.6452936 -0.8520385 0.7437668 0.3725604 0.5762730 0.3327114 -0.4724625 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.61, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 5.414 ( 0.000 0.000 0.000) 0.000 5.414 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 0.000) 0.000 6.540 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.831 ( 0.000 0.000 0.000) 0.000 6.839 ( 0.000 0.000 0.000) 0.000 6.839 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.127 ( 4.265 2.462 11.913) 12.891 0.362 ( 14.845 8.571 3.986) 17.599 0.604 ( 25.982 15.001 0.529) 30.006 1.221 ( 0.699 0.404 0.668) 1.048 1.298 ( 1.603 0.925 -0.157) 1.857 1.706 ( -2.480 -1.432 -1.476) 3.222 1.707 ( -2.861 -1.652 0.449) 3.334 2.085 ( -3.366 -1.944 0.541) 3.925 2.130 ( -2.456 -1.418 -0.074) 2.836 2.185 ( 0.028 0.016 -0.273) 0.275 2.374 ( -2.204 -1.273 0.343) 2.568 2.634 ( -4.477 -2.585 0.471) 5.191 2.747 ( 0.514 0.297 -0.517) 0.787 2.774 ( -1.061 -0.613 2.373) 2.671 2.791 ( -0.744 -0.429 -0.096) 0.864 3.512 ( -5.163 -2.981 1.304) 6.103 4.443 ( -11.612 -6.704 0.062) 13.409 4.504 ( -6.667 -3.849 0.034) 7.699 4.968 ( 4.264 2.462 -0.186) 4.927 5.006 ( 7.227 4.173 0.068) 8.346 5.455 ( 3.506 2.024 -0.013) 4.048 5.465 ( 4.318 2.493 0.010) 4.986 5.565 ( 4.226 2.440 -0.003) 4.880 5.899 ( 2.101 1.213 -0.085) 2.427 6.110 ( -1.737 -1.003 0.008) 2.006 6.134 ( -1.413 -0.816 -0.315) 1.661 6.292 ( 4.980 2.875 0.002) 5.750 6.468 ( 2.325 1.342 -0.044) 2.685 6.470 ( 2.087 1.205 0.023) 2.409 6.516 ( -1.542 -0.890 0.016) 1.781 6.720 ( -2.825 -1.631 0.201) 3.268 6.823 ( -1.291 -0.745 -0.229) 1.508 6.829 ( -0.284 -0.164 -0.046) 0.331 6.885 ( -1.091 -0.630 -0.364) 1.311 6.934 ( -2.201 -1.271 0.006) 2.542 6.975 ( -0.986 -0.569 -0.379) 1.200 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 10.180 5.877 5.911) 13.157 0.712 ( 14.093 8.136 3.848) 16.722 1.136 ( 19.684 11.365 -0.968) 22.750 1.245 ( 0.880 0.508 0.966) 1.402 1.338 ( 1.441 0.832 1.785) 2.441 1.621 ( -3.829 -2.210 -1.970) 4.840 1.642 ( -2.358 -1.361 1.568) 3.142 1.995 ( -4.375 -2.526 0.859) 5.125 2.026 ( -6.844 -3.951 -1.189) 7.991 2.179 ( 0.049 0.028 -2.136) 2.137 2.338 ( -0.532 -0.307 0.388) 0.726 2.513 ( -5.710 -3.297 1.226) 6.707 2.641 ( -6.699 -3.868 0.998) 7.800 2.791 ( 0.859 0.496 -0.205) 1.013 2.858 ( 4.623 2.669 -1.443) 5.530 3.378 ( -6.632 -3.829 1.400) 7.784 4.122 ( -16.347 -9.438 0.241) 18.877 4.332 ( -8.050 -4.648 0.024) 9.296 5.068 ( 4.451 2.570 -0.260) 5.146 5.202 ( 9.778 5.645 -0.035) 11.291 5.556 ( 5.080 2.933 -0.022) 5.866 5.586 ( 5.795 3.346 -0.044) 6.692 5.682 ( 5.445 3.144 -0.019) 6.287 5.957 ( 2.897 1.673 -0.117) 3.348 6.093 ( 0.176 0.102 0.063) 0.213 6.101 ( -0.787 -0.455 -0.414) 0.999 6.381 ( 0.782 0.451 -0.064) 0.905 6.443 ( -0.986 -0.569 0.061) 1.140 6.529 ( 2.657 1.534 -0.114) 3.070 6.573 ( 4.300 2.483 0.079) 4.966 6.630 ( -4.504 -2.600 0.119) 5.202 6.778 ( -2.494 -1.440 -0.165) 2.885 6.807 ( -1.924 -1.111 -0.290) 2.241 6.850 ( -1.855 -1.071 -0.023) 2.142 6.882 ( -1.836 -1.060 0.117) 2.124 6.940 ( -1.991 -1.150 -0.050) 2.300 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 12.038 6.950 1.795) 14.015 1.036 ( 12.455 7.191 3.094) 14.711 1.267 ( 0.365 0.211 1.154) 1.228 1.270 ( -4.591 -2.651 1.803) 5.600 1.449 ( 4.704 2.716 -1.305) 5.586 1.533 ( -2.236 -1.291 -1.696) 3.090 1.672 ( 1.738 1.003 1.091) 2.284 1.808 ( -11.037 -6.372 -2.026) 12.905 1.965 ( 2.492 1.439 3.268) 4.354 2.169 ( 1.451 0.838 -3.402) 3.792 2.358 ( 1.049 0.606 -3.125) 3.352 2.425 ( -2.683 -1.549 1.085) 3.283 2.509 ( -4.267 -2.464 4.725) 6.827 2.820 ( 1.551 0.895 -0.141) 1.796 2.903 ( -0.915 -0.528 -2.471) 2.687 3.294 ( 0.360 0.208 0.980) 1.064 3.749 ( -16.236 -9.374 0.407) 18.752 4.171 ( -5.710 -3.297 0.014) 6.594 5.153 ( 2.955 1.706 -0.202) 3.418 5.424 ( 9.543 5.510 -0.118) 11.020 5.663 ( 4.104 2.370 -0.020) 4.739 5.683 ( 1.829 1.056 -0.040) 2.112 5.768 ( 1.596 0.922 -0.045) 1.844 6.013 ( 1.787 1.032 -0.149) 2.069 6.121 ( 2.896 1.672 -0.247) 3.353 6.131 ( 3.690 2.130 0.153) 4.263 6.314 ( -3.560 -2.055 0.053) 4.111 6.427 ( -5.149 -2.973 -0.006) 5.946 6.550 ( 0.916 0.529 -0.044) 1.059 6.551 ( -1.368 -0.790 -0.127) 1.585 6.696 ( 4.979 2.875 0.062) 5.750 6.728 ( -0.984 -0.568 -0.013) 1.137 6.759 ( -1.560 -0.901 -0.301) 1.827 6.805 ( -2.016 -1.164 0.087) 2.330 6.855 ( -0.910 -0.525 0.122) 1.057 6.885 ( -2.892 -1.670 0.041) 3.339 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.244 ( -0.000 -0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.546 ( -0.000 -0.000 0.000) 0.000 1.587 ( 0.000 0.000 -0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.253 ( -0.001 -0.000 0.000) 0.001 2.260 ( 0.001 0.000 0.000) 0.001 2.400 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 -0.000) 0.000 2.837 ( -0.000 -0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.463 ( -0.000 -0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.719 ( -0.000 -0.000 0.000) 0.000 5.772 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.174 ( 0.000 0.000 0.000) 0.000 6.238 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 6.295 ( -0.000 -0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.577 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.825 ( -0.000 -0.000 0.000) 0.000 6.843 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( -0.000 1.216 14.227) 14.279 0.337 ( -0.000 16.115 1.616) 16.196 0.641 ( -0.000 28.960 4.037) 29.240 1.227 ( -0.000 0.871 1.176) 1.463 1.296 ( 0.000 2.424 0.042) 2.424 1.687 ( 0.000 -3.869 -1.798) 4.266 1.720 ( -0.000 -1.988 0.090) 1.991 2.104 ( -0.000 -4.724 2.262) 5.238 2.116 ( 0.000 -2.982 -1.570) 3.370 2.177 ( 0.000 0.672 -1.174) 1.353 2.378 ( -0.000 -2.630 0.835) 2.760 2.633 ( -0.000 -5.635 0.433) 5.651 2.752 ( 0.000 3.718 -0.219) 3.725 2.790 ( -0.000 -6.408 3.524) 7.313 2.793 ( -0.000 -0.654 0.071) 0.658 3.521 ( -0.000 -6.560 2.095) 6.886 4.443 ( -0.000 -13.546 -0.015) 13.546 4.505 ( -0.000 -7.675 0.051) 7.676 4.970 ( 0.000 5.012 0.074) 5.013 5.004 ( 0.000 8.369 -0.128) 8.370 5.455 ( 0.000 4.041 0.010) 4.041 5.467 ( 0.000 5.027 0.108) 5.028 5.565 ( 0.000 4.890 0.006) 4.890 5.897 ( 0.000 2.375 -0.207) 2.384 6.106 ( 0.000 -2.067 -0.361) 2.098 6.137 ( -0.000 -1.455 -0.048) 1.455 6.290 ( 0.000 5.690 -0.206) 5.694 6.467 ( 0.000 2.671 -0.084) 2.672 6.468 ( 0.000 2.290 -0.090) 2.292 6.517 ( -0.000 -1.801 0.052) 1.802 6.720 ( -0.000 -3.370 0.179) 3.374 6.826 ( -0.000 -1.458 0.123) 1.463 6.828 ( 0.000 -0.214 -0.148) 0.261 6.880 ( 0.000 -0.967 -0.864) 1.297 6.935 ( -0.000 -2.565 0.097) 2.567 6.968 ( 0.000 -1.011 -0.899) 1.353 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 3.458 4.011 9.740) 11.087 0.632 ( 12.032 13.448 2.548) 18.224 1.021 ( 10.330 21.925 1.037) 24.259 1.250 ( 0.422 0.946 1.883) 2.149 1.337 ( 1.516 1.943 1.725) 3.008 1.614 ( -1.972 -4.775 -1.766) 5.460 1.683 ( -1.660 -1.824 0.441) 2.506 1.989 ( -4.497 -7.049 -0.557) 8.379 2.112 ( 0.053 -1.909 0.691) 2.031 2.167 ( -1.425 1.478 -2.184) 2.998 2.341 ( -1.465 -2.726 0.972) 3.243 2.579 ( -1.080 -5.249 0.733) 5.409 2.682 ( -4.219 -6.965 0.498) 8.158 2.699 ( -2.683 -2.942 0.215) 3.987 2.891 ( 3.570 7.340 -0.648) 8.188 3.426 ( -3.956 -7.415 1.830) 8.601 4.205 ( -9.085 -16.245 0.029) 18.613 4.393 ( -4.427 -7.673 0.087) 8.859 5.033 ( 2.318 4.600 -0.115) 5.152 5.151 ( 5.473 9.385 -0.066) 10.864 5.526 ( 2.825 4.918 -0.029) 5.672 5.554 ( 3.373 6.059 0.048) 6.935 5.649 ( 3.192 5.579 0.002) 6.428 5.936 ( 1.656 2.634 -0.283) 3.124 6.088 ( -0.074 -0.678 -0.307) 0.748 6.111 ( -0.927 -0.786 -0.164) 1.227 6.371 ( 2.786 4.686 -0.231) 5.457 6.446 ( -2.073 -3.877 0.074) 4.397 6.524 ( 2.104 4.007 -0.196) 4.531 6.534 ( 2.107 2.860 -0.119) 3.554 6.657 ( -2.622 -4.763 0.149) 5.440 6.801 ( -1.281 -1.527 -0.093) 1.996 6.819 ( -0.748 -0.915 -0.172) 1.194 6.852 ( -0.841 -2.056 -0.427) 2.262 6.889 ( -1.695 -3.200 0.087) 3.622 6.947 ( -0.542 -1.733 -0.481) 1.879 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 8.086 3.654 4.569) 9.980 0.972 ( 10.623 12.594 2.257) 16.630 1.251 ( 1.639 -1.107 1.270) 2.350 1.305 ( 0.376 3.645 0.745) 3.739 1.413 ( 2.977 4.262 0.610) 5.235 1.526 ( -1.617 -3.603 -1.342) 4.171 1.690 ( 1.218 3.771 1.504) 4.239 1.845 ( -2.509 -5.571 -0.760) 6.157 2.067 ( -6.921 2.984 1.916) 7.776 2.142 ( 0.165 0.861 -3.933) 4.030 2.306 ( 0.848 -3.323 -0.123) 3.432 2.496 ( -5.021 -0.606 0.739) 5.111 2.545 ( -2.423 -8.170 1.436) 8.642 2.673 ( 4.050 -5.983 0.385) 7.236 2.997 ( -1.480 7.973 -1.553) 8.256 3.303 ( -2.300 -5.202 1.350) 5.845 3.871 ( -11.531 -14.667 0.115) 18.658 4.225 ( -6.301 -6.997 0.079) 9.416 5.126 ( 3.327 4.163 -0.198) 5.333 5.342 ( 6.935 7.651 -0.083) 10.326 5.630 ( 3.651 4.493 -0.019) 5.790 5.667 ( 2.849 4.268 -0.043) 5.132 5.751 ( 2.901 3.741 -0.015) 4.734 5.991 ( 2.115 1.956 -0.348) 2.902 6.091 ( 1.053 0.312 -0.169) 1.112 6.120 ( 1.587 2.808 -0.070) 3.226 6.349 ( -3.772 -3.885 0.049) 5.415 6.456 ( 1.022 1.978 -0.223) 2.238 6.523 ( -2.110 -4.787 0.032) 5.232 6.590 ( -0.076 2.822 -0.231) 2.833 6.641 ( 4.312 2.835 -0.128) 5.162 6.750 ( -2.655 -1.525 -0.059) 3.063 6.777 ( -1.702 -1.700 -0.226) 2.416 6.809 ( -1.461 -2.796 -0.170) 3.159 6.845 ( -0.008 -2.651 0.024) 2.651 6.909 ( -1.620 -1.840 -0.251) 2.464 ======================= Grid point 13 (9/65) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 8.978 -4.611 1.370) 10.185 1.181 ( 2.192 0.160 -1.944) 2.934 1.248 ( -2.537 1.937 2.125) 3.835 1.292 ( 0.154 0.037 1.914) 1.920 1.491 ( 0.965 3.108 -1.019) 3.410 1.500 ( 3.364 0.341 0.600) 3.434 1.659 ( -5.744 2.119 -0.576) 6.149 1.788 ( -7.795 4.286 0.227) 8.899 2.040 ( -0.698 -0.547 2.357) 2.518 2.180 ( 5.265 5.105 -3.561) 8.153 2.284 ( -0.936 -2.437 -1.986) 3.280 2.413 ( -2.044 -1.357 -0.242) 2.465 2.546 ( 4.680 -1.326 4.032) 6.318 2.689 ( 4.107 -8.397 1.439) 9.458 2.910 ( -7.798 -0.620 -1.527) 7.970 3.337 ( 6.883 -0.154 -0.219) 6.889 3.580 ( -11.165 -3.525 0.106) 11.708 4.085 ( -1.629 -6.024 0.030) 6.240 5.202 ( 0.584 3.798 -0.077) 3.844 5.500 ( 5.832 0.435 -0.040) 5.849 5.693 ( -0.779 1.760 0.009) 1.925 5.737 ( 1.784 4.708 -0.015) 5.035 5.798 ( -1.443 2.123 -0.005) 2.567 6.028 ( 0.729 0.821 -0.251) 1.126 6.142 ( 4.191 0.946 -0.020) 4.296 6.201 ( 2.590 2.636 -0.036) 3.696 6.268 ( -1.216 -2.406 0.026) 2.696 6.358 ( -5.760 -2.580 -0.002) 6.311 6.523 ( -0.677 -0.451 -0.136) 0.825 6.588 ( -0.855 2.018 -0.128) 2.195 6.722 ( 0.222 -0.169 -0.030) 0.280 6.740 ( 3.400 1.024 -0.158) 3.554 6.748 ( 0.752 -0.843 -0.152) 1.140 6.760 ( -0.418 -1.932 -0.068) 1.978 6.816 ( -0.807 -2.867 -0.143) 2.982 6.860 ( -1.632 -1.151 -0.158) 2.004 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -2.204 -11.687 -0.350) 11.898 1.188 ( 1.807 2.149 -3.139) 4.211 1.209 ( -9.727 -0.819 -0.298) 9.765 1.260 ( 1.352 -0.209 -0.504) 1.458 1.487 ( -0.949 -0.164 -0.430) 1.054 1.535 ( -1.517 -1.764 2.341) 3.301 1.674 ( 0.748 6.584 1.234) 6.741 1.799 ( 0.606 8.199 1.431) 8.345 1.993 ( -2.786 -0.666 -2.460) 3.776 2.214 ( -1.983 -0.520 0.213) 2.061 2.325 ( 5.418 0.440 1.214) 5.570 2.407 ( 2.077 1.093 -1.123) 2.602 2.494 ( -7.736 -3.773 -0.257) 8.611 2.677 ( 6.638 -10.973 -0.080) 12.825 2.946 ( 5.312 7.327 2.221) 9.319 3.329 ( -3.788 -6.607 -1.075) 7.691 3.576 ( 8.358 8.116 -0.308) 11.654 4.084 ( 6.002 -1.642 -0.010) 6.222 5.204 ( -3.436 1.466 0.125) 3.738 5.501 ( -3.190 -4.886 0.065) 5.836 5.693 ( -1.141 1.564 -0.012) 1.936 5.738 ( -4.932 0.833 0.033) 5.002 5.799 ( -1.090 2.320 0.051) 2.563 6.030 ( -0.849 -0.034 -0.043) 0.851 6.143 ( -2.901 -3.207 0.065) 4.325 6.200 ( -3.499 -0.832 -0.104) 3.598 6.268 ( 2.648 -0.168 -0.029) 2.654 6.358 ( 5.098 3.680 -0.012) 6.287 6.525 ( 0.838 0.476 0.012) 0.963 6.590 ( -1.183 1.866 0.051) 2.210 6.723 ( 0.043 -0.250 0.036) 0.257 6.740 ( -2.703 -2.381 -0.187) 3.607 6.751 ( 1.145 -1.538 0.042) 1.918 6.760 ( 1.478 0.086 -0.050) 1.482 6.815 ( 2.923 -0.752 -0.332) 3.036 6.860 ( 1.889 0.992 -0.122) 2.137 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -10.659 -6.349 -1.919) 12.554 0.929 ( -17.649 -0.890 -2.007) 17.785 1.238 ( 1.364 -0.883 -0.168) 1.633 1.289 ( -0.730 0.586 -0.709) 1.174 1.424 ( -10.899 -1.453 1.471) 11.094 1.538 ( 4.336 -1.351 -0.050) 4.542 1.671 ( -4.638 1.966 -0.756) 5.094 1.852 ( 7.144 -1.337 0.251) 7.272 2.043 ( 2.317 7.110 -0.523) 7.497 2.202 ( -1.277 0.129 2.077) 2.442 2.309 ( 0.580 -3.775 0.228) 3.826 2.469 ( 4.221 3.118 -1.954) 5.600 2.532 ( 7.777 2.568 0.148) 8.191 2.671 ( 4.429 -8.253 0.188) 9.369 3.027 ( -7.446 4.514 1.464) 8.830 3.278 ( 5.767 -0.599 -1.125) 5.906 3.868 ( 18.496 2.988 -0.203) 18.737 4.224 ( 9.198 1.910 -0.022) 9.394 5.130 ( -5.225 -0.912 0.157) 5.306 5.344 ( -10.086 -2.229 0.039) 10.329 5.631 ( -5.688 -0.918 0.009) 5.761 5.668 ( -5.134 -0.377 0.045) 5.148 5.752 ( -4.710 -0.681 0.027) 4.759 5.995 ( -2.747 -0.713 0.024) 2.839 6.093 ( -0.636 -0.702 0.035) 0.948 6.121 ( -3.111 0.015 0.049) 3.111 6.349 ( 5.276 1.337 -0.019) 5.443 6.458 ( -2.209 0.264 0.053) 2.225 6.522 ( 5.220 -0.605 -0.095) 5.256 6.593 ( -2.607 1.621 0.073) 3.071 6.641 ( -4.515 -2.184 -0.132) 5.017 6.751 ( 2.721 1.624 0.072) 3.170 6.781 ( 2.535 0.131 0.170) 2.544 6.811 ( 3.068 0.539 0.098) 3.117 6.842 ( 2.359 -1.337 -0.341) 2.733 6.911 ( 2.501 0.757 -0.082) 2.614 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( -11.362 0.000 0.000) 11.362 0.607 ( -18.527 0.000 0.000) 18.527 1.009 ( -26.262 0.000 0.000) 26.262 1.233 ( -0.917 0.000 0.000) 0.917 1.321 ( -1.698 0.000 0.000) 1.698 1.630 ( 5.843 -0.000 -0.000) 5.843 1.680 ( 2.442 -0.000 -0.000) 2.442 1.990 ( 8.142 -0.000 -0.000) 8.142 2.107 ( 1.839 -0.000 -0.000) 1.839 2.188 ( -0.712 0.000 0.000) 0.712 2.333 ( 2.860 -0.000 -0.000) 2.860 2.572 ( 4.946 -0.000 -0.000) 4.946 2.673 ( 6.885 -0.000 -0.000) 6.885 2.699 ( 4.253 -0.000 -0.000) 4.253 2.899 ( -8.450 0.000 0.000) 8.450 3.407 ( 7.941 -0.000 -0.000) 7.941 4.205 ( 18.594 -0.000 -0.000) 18.594 4.393 ( 8.858 -0.000 -0.000) 8.858 5.034 ( -5.153 0.000 0.000) 5.153 5.151 ( -10.868 0.000 0.000) 10.868 5.526 ( -5.678 0.000 0.000) 5.678 5.554 ( -6.986 0.000 0.000) 6.986 5.649 ( -6.430 0.000 0.000) 6.430 5.939 ( -3.127 0.000 0.000) 3.127 6.091 ( 0.640 -0.000 -0.000) 0.640 6.113 ( 1.271 -0.000 -0.000) 1.271 6.374 ( -5.473 0.000 0.000) 5.473 6.445 ( 4.396 -0.000 -0.000) 4.396 6.526 ( -4.610 0.000 0.000) 4.610 6.535 ( -3.505 0.000 0.000) 3.505 6.655 ( 5.340 -0.000 -0.000) 5.340 6.802 ( 1.961 -0.000 -0.000) 1.961 6.821 ( 1.205 -0.000 -0.000) 1.205 6.856 ( 2.339 -0.000 -0.000) 2.339 6.888 ( 3.635 -0.000 -0.000) 3.635 6.952 ( 1.997 -0.000 -0.000) 1.997 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -0.000 5.834 8.568) 10.366 0.663 ( -0.000 15.075 1.878) 15.191 1.173 ( 0.000 19.269 0.077) 19.269 1.269 ( -0.000 1.671 1.453) 2.214 1.364 ( -0.000 4.223 3.576) 5.534 1.570 ( 0.000 -4.723 -2.558) 5.371 1.667 ( -0.000 -4.428 1.102) 4.563 2.008 ( 0.000 -4.949 -2.726) 5.650 2.016 ( -0.000 -5.603 1.637) 5.838 2.207 ( 0.000 3.320 -0.875) 3.433 2.341 ( -0.000 -2.090 1.004) 2.319 2.489 ( -0.000 -8.730 0.350) 8.737 2.644 ( -0.000 -8.230 0.733) 8.262 2.800 ( -0.000 1.138 0.177) 1.152 2.871 ( 0.000 6.763 -0.815) 6.811 3.388 ( -0.000 -8.982 1.731) 9.147 4.115 ( -0.000 -19.288 -0.070) 19.288 4.334 ( -0.000 -9.281 0.084) 9.281 5.074 ( 0.000 5.180 -0.017) 5.180 5.200 ( 0.000 11.446 -0.105) 11.446 5.556 ( 0.000 5.845 -0.035) 5.845 5.589 ( 0.000 6.693 0.045) 6.693 5.683 ( 0.000 6.330 0.014) 6.330 5.949 ( 0.000 3.123 -0.417) 3.151 6.082 ( 0.000 0.107 -0.372) 0.387 6.109 ( 0.000 -0.711 -0.067) 0.714 6.379 ( 0.000 1.504 -0.150) 1.511 6.438 ( 0.000 -1.655 -0.124) 1.660 6.526 ( 0.000 3.008 -0.227) 3.017 6.564 ( 0.000 4.351 -0.316) 4.363 6.629 ( -0.000 -5.245 0.077) 5.246 6.783 ( -0.000 -3.108 0.040) 3.109 6.812 ( 0.000 -1.580 -0.116) 1.584 6.840 ( 0.000 -2.246 -0.522) 2.306 6.877 ( -0.000 -2.766 -0.051) 2.767 6.925 ( 0.000 -2.438 -0.580) 2.506 ======================= Grid point 20 (14/65) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.412 6.826 5.289) 8.645 0.919 ( 10.204 12.883 1.568) 16.509 1.239 ( -1.251 -1.890 0.656) 2.359 1.332 ( 2.586 1.417 1.684) 3.396 1.459 ( -1.875 8.594 0.505) 8.811 1.506 ( -0.849 -2.672 -1.938) 3.409 1.672 ( 5.188 1.555 1.984) 5.768 1.865 ( -5.290 -3.131 -1.039) 6.234 2.049 ( 4.294 -3.855 0.088) 5.771 2.213 ( -2.023 2.917 -0.933) 3.671 2.298 ( -3.053 -2.563 -0.276) 3.996 2.426 ( 1.726 -9.048 0.208) 9.213 2.580 ( -1.577 -2.532 1.739) 3.453 2.684 ( -8.524 0.429 0.312) 8.541 3.028 ( 5.873 7.007 -1.144) 9.214 3.287 ( -2.869 -8.221 1.249) 8.796 3.861 ( -6.178 -17.923 -0.048) 18.958 4.226 ( -2.947 -8.956 0.089) 9.429 5.131 ( 1.484 5.114 -0.124) 5.326 5.343 ( 3.122 9.945 -0.080) 10.423 5.630 ( 2.070 5.435 -0.021) 5.816 5.669 ( 2.091 4.611 -0.024) 5.063 5.752 ( 1.719 4.492 0.006) 4.809 5.984 ( 0.950 2.520 -0.483) 2.736 6.087 ( -0.001 1.145 -0.190) 1.161 6.122 ( 1.336 2.680 -0.066) 2.995 6.350 ( -1.494 -5.351 0.055) 5.556 6.453 ( 1.537 2.327 -0.301) 2.805 6.519 ( -2.984 -4.789 -0.025) 5.642 6.588 ( 2.774 1.664 -0.296) 3.249 6.632 ( 0.702 4.308 -0.279) 4.374 6.753 ( -0.028 -3.076 0.001) 3.077 6.781 ( -1.875 -2.390 -0.123) 3.040 6.808 ( -0.004 -2.300 -0.375) 2.330 6.828 ( -2.331 -2.387 -0.131) 3.339 6.899 ( -0.032 -2.585 -0.380) 2.613 ======================= Grid point 21 (15/65) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -1.111 -1.972 2.680) 3.508 1.127 ( 2.615 0.594 -2.122) 3.420 1.238 ( 5.280 0.287 2.578) 5.883 1.333 ( -3.369 -2.736 1.360) 4.548 1.481 ( -0.116 -0.236 0.519) 0.582 1.519 ( 2.435 7.798 0.248) 8.173 1.763 ( -3.102 5.421 -1.630) 6.455 1.874 ( 5.142 5.462 0.860) 7.551 2.078 ( 1.365 -2.427 0.391) 2.812 2.173 ( -3.870 1.595 -3.723) 5.602 2.224 ( 2.316 -4.466 1.057) 5.141 2.371 ( -0.794 -7.050 0.037) 7.095 2.483 ( -4.548 -0.831 -0.223) 4.629 2.672 ( 1.167 3.237 4.368) 5.561 3.062 ( -9.617 0.500 -1.651) 9.770 3.190 ( 3.603 -9.223 -0.047) 9.902 3.670 ( -1.385 -2.918 0.083) 3.231 4.063 ( -5.300 -9.190 0.061) 10.608 5.223 ( 2.956 5.488 -0.156) 6.236 5.444 ( 0.909 1.698 0.013) 1.926 5.719 ( 2.472 4.199 0.033) 4.873 5.734 ( 1.930 3.564 -0.042) 4.053 5.831 ( 2.014 3.745 -0.004) 4.252 6.019 ( 1.172 1.342 -0.422) 1.831 6.101 ( 0.739 1.010 -0.027) 1.252 6.194 ( 1.499 2.507 -0.045) 2.921 6.267 ( -1.756 -3.070 0.047) 3.537 6.403 ( -2.452 -4.054 0.077) 4.739 6.514 ( 1.324 1.774 -0.299) 2.234 6.632 ( -0.242 0.130 -0.299) 0.406 6.679 ( 1.295 0.671 -0.155) 1.466 6.719 ( -0.665 -1.017 0.001) 1.215 6.730 ( -0.145 -1.116 -0.049) 1.127 6.771 ( -1.687 -0.944 -0.228) 1.946 6.792 ( 0.529 -2.120 -0.166) 2.191 6.863 ( -0.992 -2.470 -0.247) 2.673 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 2.777 -9.105 0.532) 9.534 1.171 ( 3.510 2.739 -2.569) 5.140 1.239 ( -3.509 -3.243 1.384) 4.975 1.309 ( -0.564 0.186 0.282) 0.658 1.473 ( -0.331 -0.852 0.426) 1.008 1.576 ( -2.189 0.970 1.015) 2.601 1.868 ( 0.973 15.263 -0.297) 15.297 1.894 ( -9.573 5.886 1.024) 11.284 2.003 ( -1.519 -2.908 -0.309) 3.295 2.176 ( 2.660 -4.372 -2.138) 5.546 2.267 ( 1.130 0.622 -0.191) 1.304 2.319 ( 9.399 -7.646 -0.055) 12.117 2.476 ( 3.040 -2.496 -0.411) 3.955 2.660 ( -12.544 -0.939 2.777) 12.882 2.947 ( 2.584 6.944 0.930) 7.467 3.166 ( 6.196 -11.697 -1.562) 13.329 3.695 ( -5.695 9.588 0.028) 11.152 3.938 ( 4.776 -8.371 -0.002) 9.638 5.295 ( -2.797 5.321 -0.023) 6.012 5.434 ( 2.958 -5.362 0.036) 6.124 5.758 ( -2.149 3.644 0.008) 4.231 5.806 ( 0.053 -0.023 0.011) 0.058 5.853 ( -2.325 4.059 0.027) 4.677 6.038 ( 0.188 0.352 -0.141) 0.423 6.152 ( 4.694 -0.156 -0.069) 4.697 6.153 ( -2.265 -3.900 -0.010) 4.509 6.244 ( 0.411 -0.756 -0.004) 0.861 6.399 ( -2.932 4.560 0.132) 5.423 6.510 ( 1.245 -1.271 -0.147) 1.785 6.623 ( -0.577 1.429 -0.049) 1.542 6.676 ( 1.789 -3.068 -0.089) 3.552 6.722 ( 0.041 0.130 0.059) 0.149 6.745 ( -0.123 -0.469 -0.013) 0.485 6.751 ( 1.587 -1.201 -0.224) 2.003 6.789 ( -0.749 0.951 -0.133) 1.218 6.832 ( 1.099 -1.301 -0.130) 1.708 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -0.869 0.000 0.000) 0.869 1.180 ( -5.576 0.000 0.000) 5.576 1.205 ( -5.878 0.000 0.000) 5.878 1.257 ( 3.886 -0.000 -0.000) 3.886 1.481 ( 1.365 -0.000 -0.000) 1.365 1.536 ( -3.087 0.000 0.000) 3.087 1.790 ( -2.920 0.000 0.000) 2.920 1.840 ( -9.634 0.000 0.000) 9.634 2.055 ( 1.734 -0.000 -0.000) 1.734 2.190 ( 4.226 -0.000 -0.000) 4.226 2.329 ( -5.902 0.000 0.000) 5.902 2.344 ( 7.367 -0.000 -0.000) 7.367 2.492 ( 2.281 -0.000 -0.000) 2.281 2.546 ( 2.875 -0.000 -0.000) 2.875 3.143 ( 7.048 -0.000 -0.000) 7.048 3.148 ( 1.080 -0.000 -0.000) 1.080 3.668 ( 3.349 -0.000 -0.000) 3.349 4.061 ( 10.535 -0.000 -0.000) 10.535 5.226 ( -6.169 0.000 0.000) 6.169 5.444 ( -1.760 0.000 0.000) 1.760 5.719 ( -4.804 0.000 0.000) 4.804 5.735 ( -4.051 0.000 0.000) 4.051 5.831 ( -4.235 0.000 0.000) 4.235 6.029 ( -1.457 0.000 0.000) 1.457 6.103 ( -1.235 0.000 0.000) 1.235 6.195 ( -2.926 0.000 0.000) 2.926 6.266 ( 3.554 -0.000 -0.000) 3.554 6.401 ( 4.865 -0.000 -0.000) 4.865 6.521 ( -2.136 0.000 0.000) 2.136 6.639 ( 0.395 -0.000 -0.000) 0.395 6.682 ( -1.083 0.000 0.000) 1.083 6.720 ( 1.260 -0.000 -0.000) 1.260 6.730 ( 0.899 -0.000 -0.000) 0.899 6.785 ( 1.195 -0.000 -0.000) 1.195 6.788 ( 2.287 -0.000 -0.000) 2.287 6.869 ( 2.772 -0.000 -0.000) 2.772 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -0.000 12.147 3.206) 12.563 0.964 ( -0.000 13.003 2.038) 13.162 1.215 ( -0.000 -8.925 0.965) 8.977 1.320 ( 0.000 2.581 -0.220) 2.590 1.459 ( 0.000 -2.968 -1.940) 3.546 1.557 ( -0.000 -9.259 1.906) 9.453 1.653 ( 0.000 15.336 0.356) 15.341 1.888 ( 0.000 -3.191 -2.081) 3.810 1.976 ( -0.000 -0.662 2.477) 2.564 2.230 ( -0.000 -2.156 0.126) 2.160 2.277 ( 0.000 -4.777 -3.012) 5.648 2.342 ( -0.000 -5.878 0.022) 5.878 2.613 ( -0.000 5.554 3.885) 6.777 2.832 ( -0.000 1.714 0.069) 1.715 2.973 ( 0.000 2.712 -1.351) 3.029 3.257 ( -0.000 -3.368 0.524) 3.408 3.724 ( -0.000 -19.914 -0.027) 19.914 4.173 ( -0.000 -6.624 0.048) 6.624 5.159 ( 0.000 3.411 -0.083) 3.412 5.425 ( 0.000 11.212 -0.107) 11.213 5.663 ( 0.000 4.814 -0.022) 4.814 5.686 ( 0.000 1.994 -0.006) 1.994 5.770 ( 0.000 1.947 0.002) 1.947 5.996 ( 0.000 1.899 -0.454) 1.953 6.114 ( 0.000 4.120 -0.128) 4.122 6.134 ( 0.000 3.448 -0.028) 3.448 6.314 ( -0.000 -4.246 0.040) 4.247 6.422 ( -0.000 -5.872 -0.129) 5.873 6.543 ( 0.000 1.214 -0.162) 1.224 6.545 ( 0.000 -1.524 -0.234) 1.541 6.672 ( 0.000 5.051 -0.355) 5.063 6.730 ( -0.000 -1.300 0.005) 1.300 6.770 ( 0.000 -1.940 -0.111) 1.943 6.784 ( 0.000 -2.694 -0.318) 2.712 6.837 ( 0.000 -1.461 -0.178) 1.472 6.862 ( 0.000 -3.289 -0.277) 3.301 ======================= Grid point 29 (19/65) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -8.507 7.528 1.749) 11.493 1.082 ( 0.021 -4.079 -0.917) 4.181 1.168 ( 5.334 2.002 2.244) 6.123 1.351 ( -0.819 0.406 -0.197) 0.935 1.450 ( 3.780 1.652 -1.717) 4.469 1.517 ( 4.368 -3.715 1.943) 6.054 1.814 ( 3.200 3.169 0.111) 4.505 1.844 ( -0.279 5.774 -1.298) 5.925 2.010 ( 1.312 -0.801 2.382) 2.835 2.148 ( -1.343 -8.694 -2.885) 9.258 2.201 ( -2.327 -1.761 0.072) 2.919 2.345 ( 2.983 -0.943 -0.188) 3.134 2.679 ( -13.920 3.632 0.016) 14.386 2.736 ( 0.881 8.345 3.700) 9.171 3.000 ( 3.269 -10.135 -1.790) 10.799 3.244 ( -6.105 3.917 -0.172) 7.256 3.567 ( 4.591 -10.426 0.118) 11.392 4.085 ( -4.461 -4.427 0.029) 6.285 5.207 ( 2.685 2.358 -0.078) 3.574 5.503 ( -2.657 5.394 -0.042) 6.013 5.693 ( 1.899 0.128 0.015) 1.904 5.739 ( 3.221 3.942 -0.016) 5.090 5.802 ( 2.465 -0.165 -0.005) 2.471 6.013 ( 0.681 0.861 -0.265) 1.130 6.141 ( -1.585 4.673 -0.024) 4.934 6.195 ( 1.135 2.329 -0.039) 2.591 6.268 ( -1.294 -2.123 0.025) 2.486 6.358 ( 1.134 -5.876 -0.001) 5.984 6.517 ( -0.154 -0.735 -0.150) 0.766 6.585 ( 2.273 0.183 -0.140) 2.285 6.716 ( -0.150 3.741 -0.221) 3.751 6.724 ( -0.201 0.142 -0.009) 0.246 6.738 ( -2.231 -1.733 -0.102) 2.827 6.762 ( 0.679 -0.919 -0.115) 1.148 6.789 ( -2.190 -2.068 -0.089) 3.013 6.845 ( 0.278 -2.138 -0.133) 2.160 ======================= Grid point 30 (20/65) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -10.865 0.000 0.000) 10.865 1.099 ( 4.246 -0.000 -0.000) 4.246 1.266 ( 4.242 -0.000 -0.000) 4.242 1.299 ( -3.872 0.000 0.000) 3.872 1.492 ( -0.309 0.000 0.000) 0.309 1.609 ( 1.087 -0.000 -0.000) 1.087 1.906 ( 7.335 -0.000 -0.000) 7.335 1.951 ( 6.978 -0.000 -0.000) 6.978 1.989 ( -1.050 0.000 0.000) 1.050 2.121 ( 5.204 -0.000 -0.000) 5.204 2.145 ( -4.564 0.000 0.000) 4.564 2.343 ( -6.496 0.000 0.000) 6.496 2.472 ( -5.616 0.000 0.000) 5.616 2.852 ( -3.945 0.000 0.000) 3.945 2.940 ( 4.822 -0.000 -0.000) 4.822 3.075 ( -9.812 0.000 0.000) 9.812 3.697 ( 11.120 -0.000 -0.000) 11.120 3.938 ( -9.676 0.000 0.000) 9.676 5.294 ( 5.770 -0.000 -0.000) 5.770 5.436 ( -6.074 0.000 0.000) 6.074 5.759 ( 4.304 -0.000 -0.000) 4.304 5.806 ( -0.225 0.000 0.000) 0.225 5.855 ( 4.615 -0.000 -0.000) 4.615 6.030 ( 0.801 -0.000 -0.000) 0.801 6.139 ( -2.665 0.000 0.000) 2.665 6.160 ( -1.617 0.000 0.000) 1.617 6.244 ( -0.852 0.000 0.000) 0.852 6.407 ( 5.599 -0.000 -0.000) 5.599 6.501 ( -1.926 0.000 0.000) 1.926 6.620 ( 1.681 -0.000 -0.000) 1.681 6.672 ( -2.952 0.000 0.000) 2.952 6.726 ( 0.394 -0.000 -0.000) 0.394 6.736 ( -1.347 0.000 0.000) 1.347 6.742 ( 0.059 -0.000 -0.000) 0.059 6.787 ( 1.834 -0.000 -0.000) 1.834 6.824 ( -1.256 0.000 0.000) 1.256 ======================= Grid point 39 (21/65) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.000 -0.000 -0.000) 0.000 1.024 ( -0.000 0.000 0.000) 0.000 1.148 ( -0.000 0.000 0.000) 0.000 1.386 ( -0.000 -0.000 0.000) 0.000 1.389 ( 0.000 0.000 -0.000) 0.000 1.414 ( -0.000 -0.000 0.000) 0.000 1.841 ( -0.000 0.000 0.000) 0.000 1.847 ( -0.000 -0.000 0.000) 0.000 2.056 ( -0.000 0.001 0.000) 0.001 2.062 ( 0.000 -0.001 -0.000) 0.001 2.238 ( -0.000 0.000 0.000) 0.000 2.282 ( -0.000 0.000 0.000) 0.000 2.837 ( -0.000 0.000 0.000) 0.000 2.852 ( -0.000 0.000 0.000) 0.000 2.861 ( 0.000 -0.000 -0.000) 0.000 3.357 ( 0.000 -0.000 -0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 4.104 ( -0.000 0.000 0.000) 0.000 5.194 ( -0.000 -0.000 0.000) 0.000 5.577 ( -0.000 -0.000 0.000) 0.000 5.667 ( -0.000 0.000 0.000) 0.000 5.720 ( -0.000 -0.000 0.000) 0.000 5.776 ( -0.000 0.000 0.000) 0.000 6.010 ( -0.000 0.000 0.000) 0.000 6.189 ( -0.000 0.000 0.000) 0.000 6.211 ( -0.000 -0.000 0.000) 0.000 6.269 ( -0.000 0.000 0.000) 0.000 6.295 ( -0.000 0.000 0.000) 0.000 6.505 ( -0.000 0.000 0.000) 0.000 6.573 ( -0.000 0.000 0.000) 0.000 6.724 ( -0.000 0.000 0.000) 0.000 6.740 ( -0.000 0.000 0.000) 0.000 6.746 ( -0.000 -0.000 0.000) 0.000 6.752 ( -0.000 0.000 0.000) 0.000 6.810 ( -0.000 0.000 0.000) 0.000 6.818 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 78 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.185 ( -0.000 0.000 9.325) 9.325 0.185 ( -0.000 0.000 9.325) 9.325 0.354 ( -0.000 0.000 18.134) 18.134 1.230 ( -0.000 0.000 2.042) 2.042 1.230 ( -0.000 0.000 2.042) 2.042 1.723 ( 0.000 -0.000 -1.749) 1.749 1.723 ( 0.000 -0.000 -1.749) 1.749 2.142 ( 0.000 -0.000 -1.300) 1.300 2.142 ( 0.000 -0.000 -1.300) 1.300 2.212 ( 0.000 -0.000 -1.188) 1.188 2.419 ( -0.000 0.000 1.812) 1.812 2.691 ( -0.000 0.000 0.826) 0.826 2.691 ( -0.000 0.000 0.826) 0.826 2.806 ( 0.000 -0.000 -0.056) 0.056 3.059 ( 0.000 -0.000 -2.031) 2.031 3.653 ( -0.000 0.000 0.431) 0.431 4.592 ( -0.000 0.000 0.087) 0.087 4.592 ( -0.000 0.000 0.087) 0.087 4.909 ( 0.000 -0.000 -0.078) 0.078 4.909 ( 0.000 -0.000 -0.078) 0.078 5.414 ( -0.000 0.000 0.020) 0.020 5.414 ( -0.000 0.000 0.020) 0.020 5.515 ( -0.000 0.000 0.006) 0.006 5.872 ( 0.000 -0.000 -0.180) 0.180 6.149 ( 0.000 -0.000 -0.374) 0.374 6.149 ( 0.000 -0.000 -0.374) 0.374 6.205 ( 0.000 -0.000 -0.084) 0.084 6.439 ( 0.000 -0.000 -0.084) 0.084 6.439 ( 0.000 -0.000 -0.084) 0.084 6.542 ( -0.000 0.000 0.091) 0.091 6.763 ( -0.000 0.000 0.077) 0.077 6.828 ( 0.000 -0.000 -0.226) 0.226 6.839 ( 0.000 -0.000 -0.026) 0.026 6.839 ( 0.000 -0.000 -0.026) 0.026 6.962 ( -0.000 0.000 0.110) 0.110 6.962 ( -0.000 0.000 0.110) 0.110 ======================= Grid point 79 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 1.690 0.976 12.082) 12.238 0.458 ( 12.974 7.491 5.476) 15.951 0.664 ( 20.302 11.722 5.492) 24.078 1.254 ( 0.589 0.340 2.902) 2.980 1.303 ( 3.239 1.870 1.107) 3.900 1.666 ( -2.727 -1.574 -2.766) 4.191 1.707 ( -1.556 -0.898 -0.433) 1.848 2.087 ( -3.413 -1.971 -1.124) 4.098 2.114 ( -2.571 -1.484 -1.481) 3.318 2.175 ( -0.981 -0.566 -0.606) 1.284 2.395 ( -2.675 -1.544 2.101) 3.736 2.649 ( -4.234 -2.445 1.043) 4.999 2.744 ( 3.302 1.906 0.059) 3.813 2.789 ( -0.827 -0.478 -0.079) 0.959 2.828 ( -9.265 -5.349 2.068) 10.896 3.554 ( -6.210 -3.585 2.562) 7.615 4.445 ( -11.514 -6.648 0.112) 13.296 4.506 ( -6.695 -3.865 0.100) 7.731 4.964 ( 4.185 2.416 -0.190) 4.836 5.006 ( 7.210 4.163 -0.038) 8.326 5.455 ( 3.481 2.010 -0.009) 4.020 5.466 ( 4.268 2.464 0.070) 4.929 5.565 ( 4.218 2.435 0.003) 4.870 5.895 ( 2.103 1.214 -0.283) 2.444 6.107 ( -1.586 -0.916 -0.317) 1.859 6.126 ( -1.454 -0.839 -0.496) 1.751 6.290 ( 4.994 2.883 -0.203) 5.770 6.466 ( 2.287 1.320 -0.144) 2.644 6.469 ( 2.271 1.311 -0.068) 2.623 6.517 ( -1.716 -0.991 0.066) 1.982 6.725 ( -2.983 -1.722 0.320) 3.459 6.818 ( -1.292 -0.746 -0.229) 1.510 6.827 ( -0.388 -0.224 -0.181) 0.483 6.871 ( 0.020 0.012 -0.972) 0.972 6.935 ( -2.214 -1.278 0.100) 2.558 6.963 ( -0.427 -0.247 -0.556) 0.743 ======================= Grid point 80 (24/65) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 4.457 2.573 8.140) 9.630 0.783 ( 13.240 7.644 3.342) 15.649 1.126 ( 16.485 9.518 -0.268) 19.037 1.287 ( 0.483 0.279 3.443) 3.488 1.380 ( 2.591 1.496 2.353) 3.806 1.577 ( -3.451 -1.993 -2.496) 4.702 1.675 ( -0.700 -0.404 2.033) 2.188 1.995 ( -7.265 -4.195 -2.133) 8.656 1.996 ( -3.280 -1.894 -1.577) 4.103 2.149 ( -1.280 -0.739 -0.472) 1.551 2.349 ( -1.913 -1.105 0.888) 2.381 2.534 ( -5.667 -3.272 0.944) 6.612 2.662 ( -5.923 -3.419 0.987) 6.910 2.788 ( 0.842 0.486 -0.025) 0.973 2.832 ( 3.740 2.159 -1.123) 4.462 3.410 ( -7.247 -4.184 1.757) 8.551 4.126 ( -16.256 -9.385 0.143) 18.771 4.333 ( -8.081 -4.666 0.076) 9.332 5.064 ( 4.447 2.568 -0.197) 5.139 5.200 ( 9.723 5.614 -0.099) 11.228 5.556 ( 5.078 2.932 -0.039) 5.864 5.586 ( 5.720 3.302 0.000) 6.605 5.682 ( 5.427 3.133 -0.004) 6.267 5.952 ( 2.905 1.677 -0.366) 3.375 6.091 ( 0.367 0.212 -0.212) 0.473 6.094 ( -0.670 -0.387 -0.342) 0.846 6.379 ( 1.109 0.640 -0.140) 1.289 6.443 ( -1.361 -0.786 -0.040) 1.572 6.525 ( 2.628 1.517 -0.234) 3.044 6.572 ( 4.522 2.611 -0.190) 5.225 6.632 ( -4.780 -2.760 0.119) 5.521 6.775 ( -2.320 -1.340 -0.128) 2.682 6.802 ( -2.040 -1.178 -0.210) 2.364 6.847 ( -1.550 -0.895 -0.339) 1.821 6.883 ( -1.849 -1.068 0.004) 2.135 6.935 ( -1.735 -1.002 -0.422) 2.047 ======================= Grid point 81 (25/65) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 8.772 5.064 2.752) 10.496 1.078 ( 11.108 6.413 1.338) 12.896 1.277 ( -2.596 -1.499 -0.901) 3.130 1.311 ( -0.571 -0.329 2.502) 2.588 1.446 ( 2.432 1.404 0.697) 2.894 1.504 ( -1.188 -0.686 -0.322) 1.409 1.701 ( -0.267 -0.154 1.959) 1.983 1.774 ( -10.473 -6.047 -1.848) 12.233 2.011 ( 6.707 3.872 -0.005) 7.745 2.110 ( -1.490 -0.860 -0.981) 1.980 2.310 ( -1.967 -1.136 -2.152) 3.129 2.434 ( -3.278 -1.892 -0.088) 3.786 2.600 ( -0.393 -0.227 4.780) 4.801 2.820 ( 1.588 0.917 0.069) 1.835 2.866 ( -1.135 -0.655 -1.343) 1.876 3.305 ( -0.737 -0.426 0.193) 0.873 3.752 ( -16.229 -9.370 -0.028) 18.740 4.172 ( -5.736 -3.312 0.048) 6.624 5.150 ( 3.057 1.765 -0.084) 3.531 5.422 ( 9.551 5.514 -0.104) 11.029 5.663 ( 4.128 2.383 -0.021) 4.766 5.683 ( 1.879 1.085 -0.007) 2.170 5.767 ( 1.596 0.921 -0.001) 1.843 6.007 ( 1.917 1.107 -0.427) 2.255 6.119 ( 3.080 1.778 -0.024) 3.557 6.131 ( 3.725 2.151 -0.118) 4.303 6.315 ( -3.590 -2.073 0.035) 4.145 6.426 ( -4.984 -2.877 -0.121) 5.756 6.547 ( -1.242 -0.717 -0.214) 1.450 6.548 ( 0.758 0.438 -0.149) 0.888 6.693 ( 5.015 2.895 -0.368) 5.802 6.728 ( -1.008 -0.582 0.002) 1.163 6.755 ( -1.420 -0.820 -0.105) 1.643 6.803 ( -1.966 -1.135 -0.271) 2.287 6.854 ( -0.932 -0.538 -0.200) 1.094 6.882 ( -2.750 -1.588 -0.360) 3.196 ======================= Grid point 82 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -0.594 -0.343 1.353) 1.517 1.148 ( -2.213 -1.278 -2.793) 3.786 1.233 ( -6.606 -3.814 -2.226) 7.946 1.256 ( 2.589 1.494 1.254) 3.241 1.484 ( 1.078 0.622 -1.197) 1.727 1.532 ( -1.123 -0.649 -1.418) 1.922 1.630 ( 4.414 2.548 4.074) 6.525 1.705 ( -0.251 -0.145 3.529) 3.541 2.027 ( -4.705 -2.717 -0.708) 5.479 2.214 ( 4.299 2.482 -3.181) 5.896 2.257 ( 3.715 2.145 -0.455) 4.313 2.386 ( -0.598 -0.345 -1.411) 1.571 2.593 ( -7.683 -4.436 4.522) 9.957 2.842 ( 0.066 0.038 0.173) 0.189 2.848 ( 4.033 2.328 1.149) 4.796 3.406 ( 1.311 0.757 -0.060) 1.515 3.449 ( -1.951 -1.127 -1.450) 2.679 4.103 ( -0.020 -0.011 0.027) 0.035 5.188 ( 0.150 0.087 0.101) 0.201 5.573 ( 0.253 0.146 0.069) 0.301 5.668 ( -0.110 -0.064 -0.020) 0.129 5.719 ( 0.011 0.007 0.014) 0.019 5.772 ( 0.044 0.025 0.061) 0.079 6.028 ( 0.222 0.128 -0.298) 0.393 6.176 ( 0.120 0.069 0.226) 0.265 6.234 ( -0.148 -0.085 -0.388) 0.424 6.270 ( -0.045 -0.026 -0.029) 0.059 6.295 ( 0.075 0.043 0.000) 0.086 6.510 ( 0.120 0.069 -0.084) 0.163 6.577 ( 0.161 0.093 -0.053) 0.193 6.725 ( 0.087 0.050 -0.009) 0.100 6.744 ( 0.167 0.096 0.133) 0.234 6.771 ( -0.518 -0.299 -0.505) 0.783 6.777 ( 0.690 0.398 -0.566) 0.977 6.823 ( -0.051 -0.029 -0.240) 0.247 6.839 ( -0.020 -0.011 -0.376) 0.377 ======================= Grid point 83 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -14.350 -8.285 -0.570) 16.580 0.977 ( -12.824 -7.404 -2.739) 15.059 1.228 ( 5.912 3.413 -2.067) 7.133 1.273 ( -1.287 -0.743 1.422) 2.056 1.481 ( -2.484 -1.434 1.469) 3.223 1.549 ( 3.642 2.103 0.018) 4.205 1.659 ( -7.182 -4.147 -0.348) 8.301 1.852 ( 9.733 5.619 2.569) 11.529 1.919 ( -0.449 -0.259 -1.247) 1.351 2.212 ( 0.079 0.045 1.296) 1.299 2.396 ( 2.672 1.543 -1.937) 3.643 2.402 ( -5.210 -3.008 -1.558) 6.215 2.455 ( 7.049 4.070 1.931) 8.366 2.824 ( -1.505 -0.869 0.266) 1.758 2.950 ( 0.304 0.176 2.332) 2.358 3.272 ( -0.591 -0.341 -1.215) 1.394 3.739 ( 16.571 9.567 -0.592) 19.143 4.171 ( 5.699 3.291 0.028) 6.581 5.157 ( -2.882 -1.664 0.203) 3.334 5.426 ( -9.586 -5.534 0.069) 11.069 5.664 ( -4.106 -2.371 0.009) 4.742 5.684 ( -1.759 -1.016 0.062) 2.032 5.769 ( -1.622 -0.937 0.062) 1.874 6.012 ( -1.654 -0.955 -0.218) 1.922 6.126 ( -3.637 -2.100 -0.347) 4.215 6.127 ( -2.793 -1.613 0.323) 3.242 6.314 ( 3.571 2.062 -0.037) 4.124 6.427 ( 5.260 3.037 -0.091) 6.074 6.549 ( -1.075 -0.620 -0.103) 1.245 6.552 ( 1.442 0.833 -0.031) 1.666 6.691 ( -4.781 -2.760 -0.441) 5.538 6.728 ( 1.000 0.577 0.034) 1.155 6.765 ( 1.710 0.987 0.311) 1.999 6.801 ( 2.142 1.236 -0.376) 2.501 6.850 ( 0.992 0.573 -0.377) 1.206 6.880 ( 2.993 1.728 -0.459) 3.486 ======================= Grid point 84 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( -11.741 -6.778 1.856) 13.683 0.658 ( -14.107 -8.145 -1.495) 16.358 1.159 ( -19.942 -11.514 1.291) 23.064 1.246 ( -1.438 -0.830 0.855) 1.868 1.324 ( -1.563 -0.902 0.547) 1.886 1.611 ( 3.525 2.035 -1.866) 4.478 1.648 ( 4.075 2.352 1.067) 4.824 1.991 ( 4.905 2.832 0.646) 5.700 2.036 ( 5.625 3.247 -0.345) 6.504 2.209 ( -1.531 -0.884 0.777) 1.931 2.333 ( 0.537 0.310 -0.069) 0.624 2.493 ( 6.509 3.758 -0.765) 7.555 2.633 ( 7.015 4.050 0.190) 8.103 2.795 ( -0.923 -0.533 0.264) 1.097 2.877 ( -5.487 -3.168 0.360) 6.346 3.367 ( 6.872 3.967 0.336) 7.942 4.118 ( 16.534 9.546 -0.222) 19.093 4.333 ( 8.032 4.637 0.043) 9.275 5.072 ( -4.467 -2.579 0.172) 5.161 5.201 ( -9.857 -5.691 -0.048) 11.382 5.556 ( -5.073 -2.929 -0.007) 5.858 5.588 ( -5.824 -3.362 0.099) 6.725 5.682 ( -5.467 -3.157 0.023) 6.313 5.956 ( -2.816 -1.626 -0.212) 3.258 6.089 ( -0.064 -0.037 -0.310) 0.319 6.108 ( 0.763 0.441 0.244) 0.915 6.381 ( -0.839 -0.484 -0.042) 0.969 6.441 ( 0.990 0.571 -0.140) 1.151 6.529 ( -2.649 -1.529 -0.075) 3.060 6.570 ( -3.973 -2.294 -0.280) 4.597 6.629 ( 4.385 2.532 -0.028) 5.064 6.781 ( 2.646 1.528 0.123) 3.058 6.811 ( 1.649 0.952 0.158) 1.911 6.848 ( 2.032 1.173 -0.294) 2.365 6.879 ( 2.064 1.192 -0.137) 2.388 6.936 ( 2.171 1.254 -0.506) 2.558 ======================= Grid point 87 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -0.000 12.226 5.126) 13.257 0.464 ( -0.000 0.285 12.966) 12.969 0.729 ( -0.000 22.120 4.689) 22.611 1.262 ( -0.000 0.360 2.491) 2.517 1.322 ( -0.000 3.858 2.968) 4.867 1.641 ( 0.000 -3.834 -2.965) 4.847 1.712 ( 0.000 -0.241 -0.963) 0.993 2.074 ( 0.000 -3.767 -2.690) 4.628 2.135 ( -0.000 -5.125 0.243) 5.131 2.144 ( 0.000 1.756 -1.862) 2.559 2.413 ( -0.000 -3.289 2.994) 4.448 2.648 ( -0.000 -5.945 1.041) 6.035 2.751 ( 0.000 4.454 0.079) 4.454 2.794 ( -0.000 -0.448 0.012) 0.448 2.837 ( -0.000 -11.369 0.673) 11.388 3.567 ( -0.000 -7.428 2.407) 7.808 4.443 ( -0.000 -13.641 0.083) 13.642 4.506 ( -0.000 -7.674 0.105) 7.675 4.970 ( 0.000 5.046 -0.082) 5.047 5.002 ( 0.000 8.386 -0.120) 8.387 5.456 ( 0.000 4.002 -0.002) 4.002 5.468 ( 0.000 5.074 0.013) 5.074 5.565 ( 0.000 4.895 0.006) 4.895 5.892 ( 0.000 2.277 -0.313) 2.299 6.098 ( 0.000 -2.028 -0.450) 2.077 6.133 ( 0.000 -1.251 -0.383) 1.308 6.286 ( 0.000 5.601 -0.281) 5.608 6.465 ( 0.000 2.605 -0.164) 2.610 6.466 ( 0.000 2.337 -0.115) 2.340 6.518 ( -0.000 -2.012 0.069) 2.013 6.724 ( -0.000 -3.616 0.297) 3.628 6.824 ( 0.000 -0.214 -0.288) 0.359 6.827 ( -0.000 -1.378 -0.018) 1.378 6.860 ( 0.000 0.120 -1.092) 1.098 6.937 ( -0.000 -2.607 0.138) 2.611 6.955 ( 0.000 -1.017 -0.364) 1.081 ======================= Grid point 88 (30/65) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.013 -0.111 10.201) 10.201 0.692 ( 11.897 11.224 3.563) 16.739 1.035 ( 8.191 18.408 0.216) 20.149 1.298 ( 1.517 0.536 2.936) 3.348 1.385 ( 0.738 2.915 3.265) 4.438 1.570 ( -1.393 -4.083 -2.493) 4.982 1.697 ( -0.557 -0.366 0.946) 1.157 1.957 ( -4.355 -6.943 -2.657) 8.616 2.109 ( -0.548 -1.085 -3.191) 3.415 2.134 ( -1.287 1.009 0.829) 1.834 2.373 ( -2.379 -3.619 2.569) 5.036 2.597 ( -0.535 -5.834 1.074) 5.956 2.680 ( -4.790 -5.872 -0.405) 7.588 2.706 ( -2.784 -4.284 0.073) 5.110 2.880 ( 3.121 6.762 -0.493) 7.464 3.464 ( -4.320 -8.009 1.943) 9.305 4.206 ( -9.014 -16.349 0.067) 18.670 4.396 ( -4.426 -7.677 0.122) 8.863 5.030 ( 2.198 4.636 -0.159) 5.133 5.149 ( 5.487 9.373 -0.100) 10.862 5.525 ( 2.816 4.905 -0.036) 5.656 5.555 ( 3.328 6.008 -0.005) 6.869 5.649 ( 3.181 5.581 0.003) 6.424 5.930 ( 1.665 2.545 -0.384) 3.065 6.081 ( 0.054 -0.626 -0.334) 0.711 6.107 ( -0.940 -0.520 -0.319) 1.121 6.366 ( 2.810 4.622 -0.317) 5.419 6.448 ( -2.034 -3.902 0.096) 4.401 6.520 ( 2.034 3.889 -0.265) 4.397 6.531 ( 2.175 2.799 -0.197) 3.550 6.660 ( -2.686 -4.934 0.172) 5.620 6.799 ( -1.465 -1.417 -0.102) 2.041 6.815 ( -0.705 -0.807 -0.243) 1.099 6.842 ( -0.463 -1.899 -0.580) 2.039 6.891 ( -1.710 -3.237 0.089) 3.662 6.938 ( -0.404 -1.659 -0.412) 1.756 ======================= Grid point 89 (31/65) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 4.160 0.931 5.006) 6.575 1.005 ( 9.465 10.355 1.184) 14.079 1.262 ( 4.701 4.021 -0.489) 6.205 1.334 ( -2.370 0.898 2.256) 3.393 1.438 ( 2.026 0.803 1.586) 2.695 1.502 ( -0.803 -2.741 -0.238) 2.867 1.720 ( -0.926 0.875 0.753) 1.480 1.823 ( -0.304 -2.596 -0.999) 2.798 2.040 ( -4.787 4.595 -4.515) 8.026 2.133 ( -1.488 -0.697 2.660) 3.126 2.304 ( -1.838 -4.047 -0.044) 4.445 2.500 ( -6.488 -1.495 -0.230) 6.662 2.576 ( 2.406 -8.688 1.630) 9.161 2.683 ( 3.265 -2.974 0.607) 4.458 2.976 ( -1.611 7.470 -0.573) 7.663 3.323 ( -3.418 -5.899 0.689) 6.852 3.871 ( -11.488 -14.736 -0.037) 18.685 4.227 ( -6.359 -6.996 0.086) 9.455 5.123 ( 3.370 4.162 -0.123) 5.357 5.341 ( 6.930 7.704 -0.083) 10.362 5.630 ( 3.675 4.538 -0.018) 5.839 5.667 ( 2.842 4.238 -0.034) 5.103 5.751 ( 2.892 3.739 0.005) 4.727 5.983 ( 2.129 1.907 -0.474) 2.897 6.088 ( 1.205 0.473 -0.098) 1.298 6.118 ( 1.687 2.938 -0.146) 3.391 6.350 ( -3.785 -3.894 0.049) 5.431 6.451 ( 1.272 2.069 -0.282) 2.445 6.523 ( -2.298 -4.764 -0.045) 5.289 6.585 ( -0.004 2.619 -0.265) 2.633 6.637 ( 4.164 2.830 -0.313) 5.044 6.749 ( -2.506 -1.484 -0.012) 2.913 6.775 ( -1.819 -1.574 -0.062) 2.406 6.804 ( -1.183 -2.731 -0.293) 2.991 6.843 ( -0.187 -2.776 -0.254) 2.794 6.903 ( -1.523 -1.730 -0.379) 2.335 ======================= Grid point 90 (32/65) ======================= q-point: ( 0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 7.299 -5.378 1.790) 9.241 1.139 ( 0.547 -2.469 -2.381) 3.474 1.274 ( -3.277 1.590 1.052) 3.791 1.307 ( -1.861 1.339 -0.422) 2.331 1.467 ( -0.384 0.887 -1.558) 1.834 1.552 ( 5.718 4.964 4.487) 8.802 1.648 ( -5.666 -0.324 -0.684) 5.717 1.805 ( -5.308 4.789 1.423) 7.289 2.075 ( -4.257 -3.386 0.950) 5.521 2.106 ( 7.395 6.008 -3.341) 10.097 2.255 ( -0.872 -0.777 -1.338) 1.776 2.400 ( -2.345 -1.133 -1.092) 2.823 2.613 ( 7.857 -7.694 2.750) 11.336 2.735 ( 1.665 -1.807 3.347) 4.153 2.892 ( -7.491 -0.881 -0.392) 7.553 3.321 ( 6.170 -1.147 -1.404) 6.430 3.580 ( -11.266 -3.127 -0.147) 11.693 4.085 ( -1.668 -6.050 0.032) 6.275 5.202 ( 0.754 3.801 0.015) 3.875 5.500 ( 5.885 0.543 0.007) 5.910 5.693 ( -0.793 1.734 0.005) 1.907 5.737 ( 1.827 4.747 0.011) 5.087 5.799 ( -1.398 2.124 0.044) 2.543 6.022 ( 0.918 0.970 -0.408) 1.396 6.142 ( 4.373 0.955 0.035) 4.476 6.199 ( 2.351 2.541 -0.159) 3.466 6.268 ( -1.243 -2.362 0.008) 2.669 6.358 ( -5.755 -2.394 -0.015) 6.233 6.520 ( -0.493 -0.429 -0.190) 0.680 6.585 ( -0.716 2.086 -0.138) 2.209 6.722 ( 0.315 -0.152 -0.032) 0.351 6.734 ( 3.897 1.311 -0.464) 4.138 6.747 ( 0.211 -1.187 -0.052) 1.206 6.757 ( -0.603 -1.549 -0.210) 1.676 6.810 ( -0.801 -2.842 -0.503) 2.995 6.855 ( -1.581 -1.061 -0.328) 1.932 ======================= Grid point 91 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -3.635 -12.823 0.538) 13.339 1.135 ( 2.673 2.874 -2.090) 4.447 1.175 ( -10.705 0.884 -2.426) 11.012 1.289 ( 0.292 -1.103 2.659) 2.894 1.475 ( 1.646 0.523 -0.808) 1.907 1.551 ( -3.759 1.176 -0.848) 4.029 1.722 ( 1.448 4.020 3.800) 5.718 1.835 ( -1.206 4.850 1.997) 5.382 1.956 ( -3.406 -0.173 -1.216) 3.621 2.206 ( 1.484 0.004 -0.829) 1.700 2.299 ( 7.639 2.459 -3.262) 8.663 2.380 ( -0.480 0.788 -1.373) 1.654 2.547 ( -9.995 -5.078 4.793) 12.192 2.680 ( 6.884 -11.823 0.335) 13.686 2.987 ( 6.146 7.894 1.994) 10.202 3.299 ( -3.323 -7.326 -1.952) 8.278 3.570 ( 7.665 8.626 -0.288) 11.543 4.084 ( 6.002 -1.674 0.020) 6.231 5.207 ( -3.318 1.425 0.100) 3.612 5.503 ( -3.159 -4.957 0.057) 5.878 5.693 ( -1.120 1.577 -0.004) 1.934 5.738 ( -4.933 0.848 0.032) 5.006 5.800 ( -1.074 2.295 0.067) 2.535 6.027 ( -0.749 0.151 -0.314) 0.826 6.144 ( -3.025 -3.451 -0.011) 4.589 6.198 ( -3.149 -0.525 -0.124) 3.195 6.267 ( 2.567 -0.146 -0.012) 2.572 6.358 ( 4.925 3.738 -0.007) 6.183 6.524 ( 0.879 0.488 -0.128) 1.013 6.590 ( -1.115 1.952 -0.063) 2.249 6.724 ( 0.072 -0.224 0.023) 0.236 6.733 ( -3.154 -2.350 -0.490) 3.964 6.748 ( 2.516 -1.881 -0.282) 3.154 6.761 ( 0.712 1.094 0.137) 1.313 6.805 ( 2.940 -0.770 -0.607) 3.099 6.856 ( 1.867 1.196 -0.334) 2.243 ======================= Grid point 92 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -10.329 -5.173 2.218) 11.762 0.907 ( -17.678 1.375 -0.294) 17.734 1.234 ( 2.698 -0.343 -0.155) 2.724 1.298 ( -1.486 0.696 1.580) 2.278 1.450 ( -11.292 -4.222 0.902) 12.089 1.530 ( 4.392 -0.682 -0.704) 4.500 1.659 ( -4.532 3.147 -0.335) 5.528 1.862 ( 6.815 -2.059 0.783) 7.162 2.043 ( 2.190 6.525 0.348) 6.891 2.221 ( -0.533 -1.147 0.178) 1.277 2.308 ( -0.059 -3.878 -0.463) 3.906 2.436 ( 6.491 4.865 -1.326) 8.220 2.548 ( 5.345 2.457 1.457) 6.060 2.677 ( 4.630 -8.575 0.397) 9.753 3.042 ( -8.875 2.795 -0.045) 9.305 3.270 ( 7.246 0.531 0.337) 7.273 3.864 ( 18.555 3.381 -0.182) 18.862 4.224 ( 9.206 1.897 0.050) 9.400 5.132 ( -5.185 -1.107 0.024) 5.302 5.344 ( -10.119 -2.266 -0.026) 10.369 5.631 ( -5.698 -0.923 -0.009) 5.772 5.669 ( -5.090 -0.445 0.028) 5.110 5.752 ( -4.735 -0.729 0.024) 4.791 5.992 ( -2.710 -0.547 -0.320) 2.783 6.091 ( -0.752 -0.619 -0.187) 0.992 6.122 ( -2.978 -0.082 0.058) 2.980 6.349 ( 5.327 1.362 0.027) 5.498 6.457 ( -2.455 0.281 -0.163) 2.476 6.520 ( 5.415 -0.444 -0.087) 5.433 6.593 ( -2.772 1.665 -0.148) 3.237 6.637 ( -4.303 -1.871 -0.291) 4.701 6.752 ( 2.722 1.616 0.052) 3.166 6.783 ( 2.852 -0.349 -0.030) 2.873 6.812 ( 2.620 1.235 -0.037) 2.897 6.834 ( 2.705 -1.267 -0.425) 3.017 6.906 ( 2.420 1.100 -0.368) 2.683 ======================= Grid point 96 (35/65) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -0.000 -0.565 8.894) 8.912 0.718 ( -0.000 13.612 3.609) 14.083 1.163 ( 0.000 17.129 -1.173) 17.169 1.297 ( -0.000 0.437 1.458) 1.522 1.444 ( -0.000 4.357 4.471) 6.244 1.524 ( 0.000 -4.527 -1.829) 4.882 1.692 ( -0.000 -2.450 1.450) 2.847 1.938 ( 0.000 -5.177 -4.440) 6.820 2.032 ( 0.000 -4.146 -0.366) 4.162 2.185 ( 0.000 3.745 -1.136) 3.914 2.374 ( -0.000 -4.668 2.412) 5.254 2.504 ( -0.000 -9.214 1.157) 9.286 2.652 ( -0.000 -6.686 -0.015) 6.686 2.801 ( 0.000 1.163 -0.010) 1.163 2.853 ( 0.000 6.152 -0.999) 6.233 3.422 ( -0.000 -9.821 1.637) 9.957 4.115 ( -0.000 -19.369 0.142) 19.370 4.335 ( -0.000 -9.310 0.075) 9.311 5.072 ( 0.000 5.193 -0.196) 5.196 5.198 ( 0.000 11.442 -0.103) 11.443 5.555 ( 0.000 5.835 -0.043) 5.835 5.589 ( 0.000 6.672 -0.058) 6.672 5.683 ( 0.000 6.330 -0.004) 6.330 5.942 ( 0.000 3.010 -0.368) 3.033 6.077 ( 0.000 0.279 -0.207) 0.347 6.105 ( 0.000 -0.496 -0.340) 0.601 6.376 ( 0.000 2.134 -0.176) 2.141 6.437 ( -0.000 -2.326 -0.020) 2.326 6.521 ( 0.000 2.942 -0.245) 2.952 6.559 ( 0.000 4.347 -0.189) 4.351 6.631 ( -0.000 -5.547 0.117) 5.548 6.782 ( -0.000 -3.050 -0.072) 3.051 6.808 ( 0.000 -1.425 -0.285) 1.453 6.830 ( 0.000 -1.917 -0.425) 1.964 6.877 ( -0.000 -3.013 0.031) 3.013 6.917 ( 0.000 -2.409 -0.221) 2.419 ======================= Grid point 97 (36/65) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -0.838 2.225 5.114) 5.640 0.958 ( 8.585 11.286 2.348) 14.373 1.248 ( -0.006 1.150 0.057) 1.152 1.353 ( 4.008 0.172 0.589) 4.055 1.459 ( -1.758 -1.229 -1.330) 2.524 1.497 ( -2.426 4.021 2.563) 5.350 1.724 ( 4.450 0.928 2.892) 5.388 1.814 ( -3.868 -2.254 -4.067) 6.048 2.035 ( 2.416 -1.587 -1.818) 3.414 2.198 ( -1.508 3.069 -0.507) 3.457 2.302 ( -2.742 -6.905 0.592) 7.453 2.440 ( 1.758 -8.954 1.237) 9.208 2.606 ( -4.184 0.222 0.967) 4.300 2.689 ( -5.849 1.050 0.153) 5.945 3.006 ( 5.697 6.224 -1.118) 8.511 3.309 ( -3.108 -8.991 1.016) 9.567 3.862 ( -6.247 -17.922 0.121) 18.980 4.227 ( -2.918 -9.006 0.074) 9.467 5.128 ( 1.461 5.149 -0.199) 5.356 5.341 ( 3.173 9.966 -0.088) 10.459 5.630 ( 2.100 5.477 -0.019) 5.866 5.668 ( 2.083 4.613 -0.067) 5.062 5.752 ( 1.719 4.482 -0.017) 4.801 5.976 ( 0.912 2.492 -0.356) 2.678 6.085 ( 0.052 1.313 -0.030) 1.315 6.119 ( 1.415 2.868 -0.195) 3.203 6.351 ( -1.504 -5.375 0.046) 5.582 6.447 ( 1.499 2.539 -0.246) 2.959 6.519 ( -2.871 -4.904 0.035) 5.683 6.583 ( 2.575 1.669 -0.248) 3.079 6.628 ( 0.770 4.145 -0.129) 4.218 6.752 ( -0.087 -2.975 -0.051) 2.977 6.779 ( -1.679 -2.393 -0.095) 2.925 6.800 ( -0.201 -1.959 -0.379) 2.006 6.828 ( -2.204 -2.639 0.084) 3.440 6.893 ( -0.063 -2.464 -0.175) 2.471 ======================= Grid point 98 (37/65) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -2.425 -4.018 1.988) 5.097 1.096 ( 1.190 -0.411 -1.174) 1.721 1.275 ( 2.625 -0.352 0.978) 2.824 1.360 ( -2.096 -3.455 2.046) 4.530 1.469 ( 1.787 1.407 -1.527) 2.739 1.560 ( 2.824 7.722 3.628) 8.987 1.717 ( -2.091 4.851 -3.429) 6.298 1.890 ( 4.363 4.398 1.027) 6.280 2.056 ( 2.503 2.844 -2.418) 4.494 2.142 ( -5.395 -4.836 0.098) 7.246 2.239 ( 2.087 -0.977 0.479) 2.354 2.375 ( -2.603 -9.059 0.351) 9.432 2.478 ( -3.564 -1.114 -0.280) 3.744 2.741 ( 2.986 5.688 2.732) 6.981 3.043 ( -7.786 -1.311 -0.382) 7.905 3.181 ( 0.696 -9.471 -0.818) 9.531 3.671 ( -1.407 -2.800 0.066) 3.135 4.064 ( -5.331 -9.237 0.037) 10.665 5.220 ( 3.025 5.499 -0.112) 6.277 5.444 ( 0.984 1.795 0.008) 2.047 5.720 ( 2.480 4.245 0.023) 4.917 5.734 ( 1.965 3.554 -0.028) 4.062 5.831 ( 2.054 3.739 -0.005) 4.266 6.012 ( 1.181 1.547 -0.307) 1.970 6.101 ( 0.720 1.032 0.025) 1.259 6.193 ( 1.483 2.518 -0.064) 2.923 6.268 ( -1.748 -3.047 0.032) 3.513 6.404 ( -2.384 -3.973 0.056) 4.634 6.509 ( 1.293 1.841 -0.215) 2.259 6.627 ( -0.022 0.273 -0.207) 0.343 6.676 ( 1.137 0.918 -0.124) 1.467 6.720 ( -0.621 -0.940 0.069) 1.129 6.729 ( -0.316 -1.201 -0.105) 1.247 6.770 ( -1.529 -1.046 0.055) 1.853 6.787 ( 0.312 -1.779 -0.338) 1.837 6.859 ( -1.048 -2.332 -0.161) 2.562 ======================= Grid point 99 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 2.293 -10.172 0.711) 10.451 1.124 ( 1.563 3.866 -1.976) 4.615 1.267 ( -1.377 -1.682 1.048) 2.413 1.321 ( -2.867 -1.251 0.778) 3.223 1.452 ( 0.003 0.065 -1.503) 1.504 1.612 ( -2.408 -1.871 1.844) 3.564 1.870 ( 0.839 16.416 0.666) 16.451 1.917 ( -5.347 4.607 1.406) 7.197 1.994 ( -3.595 -3.535 -0.517) 5.068 2.142 ( 3.432 -1.250 -1.432) 3.923 2.232 ( -0.218 0.464 -2.914) 2.959 2.331 ( 8.258 -6.509 0.766) 10.543 2.471 ( 2.879 -2.985 -0.084) 4.148 2.725 ( -13.409 -5.614 3.979) 15.071 2.966 ( 5.624 8.809 0.795) 10.481 3.127 ( 5.597 -11.647 -2.437) 13.149 3.696 ( -5.749 9.547 0.035) 11.145 3.938 ( 4.778 -8.391 0.007) 9.656 5.295 ( -2.660 5.284 -0.032) 5.916 5.435 ( 2.903 -5.366 0.050) 6.101 5.758 ( -2.178 3.659 0.019) 4.258 5.807 ( 0.098 -0.080 0.004) 0.127 5.853 ( -2.306 4.043 0.042) 4.654 6.034 ( 0.212 0.641 -0.192) 0.702 6.147 ( 2.100 -2.265 -0.315) 3.104 6.156 ( 0.247 -1.632 0.186) 1.661 6.244 ( 0.402 -0.756 -0.003) 0.856 6.402 ( -3.080 4.541 0.202) 5.491 6.507 ( 1.467 -1.223 -0.229) 1.923 6.621 ( -0.526 1.524 -0.073) 1.614 6.674 ( 1.676 -2.841 -0.117) 3.300 6.723 ( 0.037 0.198 0.098) 0.224 6.744 ( -0.854 -1.452 -0.186) 1.695 6.746 ( 2.207 0.101 -0.246) 2.223 6.787 ( -0.862 1.294 -0.074) 1.557 6.829 ( 1.081 -1.080 -0.206) 1.542 ======================= Grid point 100 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.029 0.119 1.788) 1.793 1.170 ( -1.534 1.990 -2.396) 3.472 1.196 ( -7.139 3.021 1.619) 7.919 1.295 ( 2.880 -1.883 2.610) 4.319 1.476 ( 1.960 0.277 -0.260) 1.996 1.528 ( -5.242 -1.691 -0.691) 5.551 1.785 ( -3.562 -4.948 -0.753) 6.143 1.853 ( -8.250 2.581 1.251) 8.734 2.063 ( 1.928 0.573 0.812) 2.169 2.200 ( 3.482 2.603 0.928) 4.445 2.260 ( -0.467 -1.559 -4.710) 4.983 2.368 ( 4.146 2.862 0.561) 5.069 2.487 ( 2.875 -3.351 -0.248) 4.422 2.591 ( 0.153 -0.185 3.966) 3.974 3.101 ( 4.012 -9.407 -2.392) 10.503 3.179 ( 4.751 8.872 1.250) 10.142 3.668 ( 3.311 0.185 0.052) 3.316 4.062 ( 10.556 0.005 0.050) 10.556 5.225 ( -6.187 -0.132 -0.109) 6.190 5.444 ( -1.807 -0.042 0.011) 1.808 5.719 ( -4.825 0.032 0.023) 4.825 5.735 ( -4.050 -0.080 -0.032) 4.051 5.831 ( -4.239 -0.090 -0.001) 4.239 6.026 ( -1.546 0.238 -0.289) 1.591 6.102 ( -1.238 0.083 -0.062) 1.242 6.195 ( -2.923 0.038 -0.001) 2.923 6.266 ( 3.551 0.010 0.035) 3.551 6.402 ( 4.830 -0.060 0.054) 4.831 6.519 ( -2.155 0.169 -0.210) 2.172 6.637 ( 0.273 -0.239 -0.217) 0.423 6.681 ( -1.118 0.590 -0.092) 1.268 6.720 ( 1.249 -0.076 -0.049) 1.252 6.731 ( 0.939 0.342 0.014) 1.000 6.778 ( 1.650 -1.227 -0.434) 2.101 6.792 ( 1.756 1.609 0.160) 2.387 6.868 ( 2.731 0.275 -0.189) 2.751 ======================= Grid point 105 (40/65) ======================= q-point: ( 0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.000 7.843 2.943) 8.377 1.014 ( -0.000 12.184 3.106) 12.574 1.233 ( -0.000 -8.060 0.696) 8.090 1.305 ( 0.000 -0.042 -0.989) 0.990 1.430 ( 0.000 -2.456 -0.730) 2.562 1.609 ( -0.000 -10.201 3.347) 10.736 1.672 ( -0.000 12.687 1.635) 12.792 1.815 ( 0.000 0.497 -5.520) 5.543 2.000 ( 0.000 1.354 -0.169) 1.365 2.225 ( 0.000 0.640 -1.503) 1.634 2.239 ( -0.000 -9.361 -0.161) 9.363 2.359 ( -0.000 -6.673 1.615) 6.866 2.672 ( -0.000 7.136 2.399) 7.528 2.832 ( 0.000 1.752 -0.137) 1.757 2.936 ( 0.000 1.998 -2.384) 3.110 3.270 ( -0.000 -4.394 0.879) 4.481 3.728 ( -0.000 -19.903 0.391) 19.907 4.174 ( -0.000 -6.654 0.014) 6.654 5.157 ( 0.000 3.530 -0.203) 3.536 5.423 ( 0.000 11.218 -0.128) 11.219 5.663 ( 0.000 4.843 -0.021) 4.843 5.685 ( 0.000 2.085 -0.055) 2.086 5.770 ( 0.000 1.948 -0.044) 1.948 5.990 ( 0.000 2.048 -0.147) 2.053 6.115 ( -0.000 4.158 0.172) 4.162 6.131 ( 0.000 3.658 -0.245) 3.666 6.315 ( -0.000 -4.286 0.049) 4.286 6.420 ( -0.000 -5.638 -0.036) 5.638 6.541 ( 0.000 0.994 -0.018) 0.994 6.542 ( 0.000 -1.377 -0.130) 1.384 6.669 ( 0.000 5.087 0.038) 5.087 6.729 ( -0.000 -1.340 -0.029) 1.340 6.766 ( 0.000 -1.757 -0.290) 1.780 6.782 ( -0.000 -2.599 0.066) 2.599 6.837 ( -0.000 -1.496 0.128) 1.501 6.861 ( -0.000 -3.190 0.092) 3.191 ======================= Grid point 106 (41/65) ======================= q-point: ( 0.62 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -8.581 4.677 0.790) 9.805 1.077 ( -1.352 -4.007 0.483) 4.256 1.219 ( 4.604 -1.150 2.954) 5.590 1.337 ( 2.462 1.122 -1.234) 2.974 1.423 ( 2.607 1.002 -0.607) 2.858 1.566 ( 4.324 -4.506 2.785) 6.838 1.771 ( -1.646 3.231 -4.663) 5.907 1.834 ( 4.375 6.819 0.258) 8.106 2.039 ( 1.204 3.666 0.591) 3.904 2.107 ( -1.988 -9.992 -1.172) 10.255 2.213 ( -1.164 -1.786 0.958) 2.337 2.352 ( 2.451 -1.887 0.908) 3.224 2.671 ( -14.427 2.649 -0.763) 14.688 2.789 ( 1.673 9.484 1.691) 9.778 2.952 ( 2.812 -11.047 -3.055) 11.801 3.256 ( -5.795 3.074 1.345) 6.696 3.570 ( 4.349 -10.607 0.257) 11.467 4.086 ( -4.447 -4.469 0.004) 6.305 5.205 ( 2.693 2.521 -0.126) 3.691 5.502 ( -2.550 5.460 -0.072) 6.027 5.693 ( 1.888 0.128 0.008) 1.892 5.738 ( 3.223 3.987 -0.034) 5.127 5.801 ( 2.469 -0.133 -0.050) 2.473 6.011 ( 0.622 1.162 0.046) 1.319 6.142 ( -1.566 4.625 0.063) 4.884 6.195 ( 1.124 2.464 0.009) 2.708 6.268 ( -1.297 -2.162 0.025) 2.522 6.358 ( 1.156 -5.884 -0.005) 5.997 6.515 ( -0.199 -0.587 0.002) 0.620 6.583 ( 2.232 0.370 -0.039) 2.263 6.716 ( -0.341 3.592 0.163) 3.611 6.724 ( -0.062 0.476 0.019) 0.480 6.739 ( -2.194 -1.729 0.177) 2.799 6.759 ( 0.552 -0.683 -0.225) 0.906 6.791 ( -2.140 -2.068 0.320) 2.993 6.845 ( 0.185 -2.032 0.125) 2.044 ======================= Grid point 107 (42/65) ======================= q-point: (-0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -10.598 -2.242 -0.532) 10.845 1.102 ( 3.587 2.331 0.470) 4.304 1.274 ( 2.166 -1.125 0.218) 2.451 1.313 ( -1.323 -2.934 1.409) 3.514 1.461 ( -0.856 0.779 -2.255) 2.535 1.623 ( 0.484 -3.045 0.620) 3.145 1.892 ( 10.479 7.386 -1.332) 12.889 1.941 ( 5.874 -0.571 -0.994) 5.985 1.988 ( -0.881 -4.623 0.086) 4.707 2.123 ( 0.286 3.808 0.533) 3.856 2.176 ( -0.696 -2.410 2.725) 3.703 2.340 ( -7.386 1.928 -0.257) 7.638 2.471 ( -5.119 0.560 -0.090) 5.151 2.802 ( -1.244 -12.228 -4.017) 12.931 2.965 ( 4.596 9.955 1.170) 11.027 3.087 ( -11.608 -1.153 1.458) 11.755 3.697 ( 11.128 -0.152 -0.020) 11.129 3.938 ( -9.671 -0.032 -0.010) 9.671 5.294 ( 5.809 0.241 0.021) 5.814 5.436 ( -6.080 -0.120 -0.035) 6.081 5.758 ( 4.289 -0.041 -0.019) 4.290 5.807 ( -0.194 0.029 0.005) 0.196 5.854 ( 4.627 0.018 -0.032) 4.627 6.031 ( 0.695 0.376 0.127) 0.800 6.142 ( -2.764 0.079 0.248) 2.776 6.159 ( -1.597 -0.037 -0.142) 1.604 6.244 ( -0.853 -0.020 0.001) 0.853 6.406 ( 5.555 -0.308 -0.156) 5.566 6.503 ( -1.881 0.494 0.178) 1.953 6.620 ( 1.650 0.220 0.054) 1.665 6.672 ( -3.052 0.029 0.078) 3.053 6.725 ( 0.269 0.085 -0.098) 0.298 6.739 ( -1.321 -0.441 0.263) 1.418 6.743 ( -0.104 0.699 0.126) 0.718 6.786 ( 1.777 0.042 -0.020) 1.778 6.825 ( -1.314 0.260 0.157) 1.348 ======================= Grid point 108 (43/65) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 4.488 7.774 -0.000) 8.977 1.195 ( 2.082 3.606 0.000) 4.163 1.231 ( -1.595 -2.762 -0.000) 3.189 1.307 ( -0.385 -0.667 -0.000) 0.771 1.455 ( 1.086 1.881 0.000) 2.172 1.573 ( -1.973 -3.417 -0.000) 3.946 1.874 ( -3.363 -5.824 0.000) 6.725 1.882 ( -8.216 -14.231 -0.000) 16.433 2.005 ( 0.985 1.707 -0.000) 1.971 2.207 ( 3.501 6.063 -0.000) 7.001 2.253 ( 1.276 2.210 -0.000) 2.551 2.326 ( 4.447 7.702 -0.000) 8.894 2.481 ( 2.160 3.741 -0.000) 4.320 2.632 ( -3.913 -6.778 0.000) 7.827 2.938 ( -2.369 -4.103 -0.000) 4.737 3.181 ( 6.687 11.582 -0.000) 13.373 3.695 ( -5.576 -9.659 -0.000) 11.153 3.938 ( 4.815 8.339 -0.000) 9.629 5.295 ( -3.025 -5.239 -0.000) 6.050 5.434 ( 3.067 5.313 -0.000) 6.135 5.758 ( -2.110 -3.655 -0.000) 4.221 5.806 ( 0.009 0.015 -0.000) 0.017 5.853 ( -2.343 -4.058 -0.000) 4.686 6.039 ( -0.056 -0.098 -0.000) 0.113 6.151 ( 0.726 1.257 -0.000) 1.451 6.155 ( 1.672 2.897 -0.000) 3.345 6.244 ( 0.432 0.747 -0.000) 0.863 6.398 ( -2.699 -4.674 -0.000) 5.397 6.512 ( 0.849 1.470 -0.000) 1.698 6.623 ( -0.752 -1.303 -0.000) 1.504 6.677 ( 1.829 3.168 -0.000) 3.658 6.721 ( -0.036 -0.063 -0.000) 0.073 6.745 ( 0.142 0.246 -0.000) 0.284 6.754 ( 1.001 1.734 -0.000) 2.002 6.790 ( -0.513 -0.888 -0.000) 1.026 6.833 ( 0.886 1.535 -0.000) 1.773 ======================= Grid point 115 (44/65) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 -1.785 -1.081) 2.087 1.042 ( -0.000 -2.068 1.858) 2.780 1.159 ( -0.000 -5.611 1.110) 5.720 1.334 ( 0.000 8.047 -2.694) 8.486 1.425 ( -0.000 1.436 1.169) 1.852 1.444 ( -0.000 -7.007 2.962) 7.607 1.808 ( 0.000 4.258 -3.811) 5.714 1.831 ( 0.000 0.488 -1.476) 1.554 2.020 ( 0.000 -8.510 -1.421) 8.628 2.105 ( -0.000 7.919 2.468) 8.294 2.241 ( -0.000 1.197 0.252) 1.223 2.305 ( -0.000 -1.218 2.159) 2.479 2.779 ( 0.000 -11.403 -4.383) 12.216 2.851 ( 0.000 0.075 -0.172) 0.188 2.880 ( -0.000 9.862 0.407) 9.870 3.374 ( -0.000 2.166 1.644) 2.719 3.404 ( -0.000 -3.006 0.075) 3.007 4.104 ( 0.000 -0.022 -0.027) 0.035 5.193 ( 0.000 0.173 -0.102) 0.201 5.576 ( 0.000 0.327 -0.079) 0.337 5.667 ( -0.000 -0.151 0.016) 0.152 5.720 ( 0.000 0.015 -0.014) 0.020 5.775 ( 0.000 0.047 -0.062) 0.078 6.013 ( -0.000 0.266 0.320) 0.416 6.187 ( 0.000 0.139 -0.221) 0.261 6.215 ( -0.000 -0.173 0.413) 0.448 6.269 ( -0.000 -0.050 0.018) 0.053 6.295 ( 0.000 0.093 -0.001) 0.093 6.506 ( -0.000 0.149 0.100) 0.180 6.574 ( -0.000 0.188 0.069) 0.201 6.724 ( -0.000 0.112 0.007) 0.113 6.746 ( -0.000 -0.474 0.539) 0.718 6.751 ( 0.000 0.189 -0.137) 0.234 6.751 ( -0.000 0.687 0.522) 0.862 6.812 ( -0.000 -0.093 0.209) 0.229 6.822 ( -0.000 -0.039 0.369) 0.371 ======================= Grid point 116 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -8.898 -9.614 -1.342) 13.169 1.106 ( 0.306 6.529 1.430) 6.691 1.146 ( 6.639 -8.614 0.158) 10.877 1.336 ( -1.200 -0.420 -1.931) 2.312 1.464 ( 0.657 2.118 0.219) 2.229 1.520 ( 5.279 -0.913 1.866) 5.673 1.789 ( 2.269 -0.054 -2.757) 3.571 1.855 ( 1.793 -4.339 -0.042) 4.695 1.964 ( 1.908 1.184 -2.034) 3.030 2.189 ( -0.725 4.712 1.078) 4.888 2.232 ( -2.603 4.852 3.434) 6.489 2.357 ( 2.333 0.312 1.026) 2.568 2.641 ( -1.093 -11.782 -4.679) 12.724 2.688 ( -12.260 0.273 -0.631) 12.279 3.012 ( 3.662 9.839 -0.473) 10.509 3.263 ( -5.664 -5.560 1.700) 8.117 3.566 ( 4.332 10.572 0.096) 11.426 4.085 ( -4.464 4.383 -0.037) 6.256 5.208 ( 2.768 -2.208 -0.016) 3.541 5.503 ( -2.725 -5.291 -0.014) 5.951 5.693 ( 1.915 -0.149 -0.009) 1.921 5.739 ( 3.214 -3.884 -0.012) 5.041 5.801 ( 2.489 0.198 -0.043) 2.497 6.020 ( 0.627 -0.614 0.411) 0.969 6.143 ( -1.576 -4.596 0.092) 4.860 6.196 ( 1.158 -2.511 0.063) 2.766 6.267 ( -1.339 2.116 -0.011) 2.504 6.358 ( 0.976 5.981 -0.002) 6.060 6.520 ( -0.077 0.909 0.204) 0.935 6.588 ( 2.278 -0.025 0.149) 2.283 6.723 ( -0.305 -2.397 0.344) 2.441 6.724 ( -0.126 -1.510 0.161) 1.524 6.742 ( -2.620 1.596 0.299) 3.082 6.763 ( 0.750 1.120 -0.073) 1.350 6.794 ( -2.180 2.113 0.493) 3.076 6.849 ( 0.251 2.209 0.331) 2.248 ======================= Grid point 124 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.000 -16.057 -1.241) 16.105 0.947 ( -0.000 -14.197 0.343) 14.201 1.206 ( 0.000 8.127 0.219) 8.130 1.305 ( 0.000 -2.774 -1.622) 3.214 1.488 ( -0.000 1.974 0.824) 2.139 1.543 ( 0.000 7.044 0.199) 7.047 1.654 ( -0.000 -15.022 0.247) 15.024 1.893 ( 0.000 7.695 -1.373) 7.817 1.928 ( 0.000 1.274 -2.037) 2.403 2.226 ( 0.000 1.576 -0.365) 1.618 2.340 ( -0.000 2.677 3.618) 4.501 2.359 ( -0.000 4.093 1.719) 4.440 2.532 ( 0.000 -2.407 -4.621) 5.211 2.829 ( 0.000 -1.708 -0.235) 1.724 2.980 ( 0.000 -1.313 -0.657) 1.468 3.255 ( -0.000 0.941 0.463) 1.048 3.729 ( 0.000 19.618 0.430) 19.622 4.172 ( 0.000 6.594 -0.054) 6.594 5.159 ( -0.000 -3.327 -0.085) 3.329 5.426 ( -0.000 -11.150 0.022) 11.150 5.664 ( -0.000 -4.772 0.009) 4.772 5.685 ( -0.000 -1.972 -0.047) 1.973 5.770 ( -0.000 -1.916 -0.045) 1.916 6.006 ( -0.000 -1.842 0.476) 1.903 6.119 ( -0.000 -4.142 0.345) 4.157 6.132 ( 0.000 -3.269 -0.208) 3.276 6.313 ( 0.000 4.179 -0.004) 4.179 6.424 ( 0.000 6.056 0.140) 6.058 6.546 ( -0.000 -1.317 0.201) 1.332 6.550 ( -0.000 1.643 0.185) 1.653 6.681 ( -0.000 -5.231 0.551) 5.260 6.729 ( 0.000 1.220 -0.034) 1.220 6.770 ( 0.000 2.038 -0.138) 2.043 6.792 ( -0.000 2.637 0.481) 2.680 6.843 ( -0.000 1.312 0.397) 1.371 6.870 ( -0.000 3.414 0.545) 3.457 ======================= Grid point 153 (47/65) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -0.000 0.000 6.796) 6.796 0.338 ( -0.000 0.000 6.796) 6.796 0.660 ( -0.000 0.000 14.270) 14.270 1.285 ( -0.000 0.000 3.761) 3.761 1.285 ( -0.000 0.000 3.761) 3.761 1.678 ( 0.000 -0.000 -2.955) 2.955 1.678 ( 0.000 -0.000 -2.955) 2.955 2.110 ( 0.000 -0.000 -2.005) 2.005 2.110 ( 0.000 -0.000 -2.005) 2.005 2.179 ( 0.000 -0.000 -2.088) 2.088 2.475 ( -0.000 0.000 4.162) 4.162 2.710 ( -0.000 0.000 1.113) 1.113 2.710 ( -0.000 0.000 1.113) 1.113 2.804 ( 0.000 -0.000 -0.080) 0.080 2.998 ( 0.000 -0.000 -4.568) 4.568 3.667 ( -0.000 0.000 0.972) 0.972 4.594 ( -0.000 0.000 0.125) 0.125 4.594 ( -0.000 0.000 0.125) 0.125 4.907 ( 0.000 -0.000 -0.113) 0.113 4.907 ( 0.000 -0.000 -0.113) 0.113 5.415 ( -0.000 0.000 0.027) 0.027 5.415 ( -0.000 0.000 0.027) 0.027 5.515 ( -0.000 0.000 0.008) 0.008 5.867 ( 0.000 -0.000 -0.259) 0.259 6.140 ( 0.000 -0.000 -0.530) 0.530 6.140 ( 0.000 -0.000 -0.530) 0.530 6.203 ( 0.000 -0.000 -0.111) 0.111 6.437 ( 0.000 -0.000 -0.118) 0.118 6.437 ( 0.000 -0.000 -0.118) 0.118 6.544 ( -0.000 0.000 0.123) 0.123 6.765 ( -0.000 0.000 0.104) 0.104 6.823 ( 0.000 -0.000 -0.320) 0.320 6.838 ( 0.000 -0.000 -0.037) 0.037 6.838 ( 0.000 -0.000 -0.037) 0.037 6.964 ( -0.000 0.000 0.157) 0.157 6.964 ( -0.000 0.000 0.157) 0.157 ======================= Grid point 154 (48/65) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 11.042 6.375 3.539) 13.233 0.561 ( 6.634 3.830 8.597) 11.514 0.779 ( 9.248 5.340 5.935) 12.217 1.325 ( 0.616 0.356 4.425) 4.482 1.340 ( 2.778 1.604 2.727) 4.210 1.610 ( -2.422 -1.398 -2.966) 4.077 1.689 ( 0.691 0.399 -1.538) 1.732 2.050 ( -3.411 -1.969 -2.228) 4.524 2.078 ( -2.835 -1.637 -2.313) 4.008 2.159 ( -0.189 -0.109 -1.141) 1.162 2.456 ( -3.722 -2.149 4.329) 6.100 2.669 ( -4.300 -2.483 0.979) 5.061 2.749 ( 2.450 1.414 0.374) 2.854 2.789 ( -0.764 -0.441 -0.010) 0.882 2.829 ( -8.553 -4.938 -1.876) 10.053 3.595 ( -6.134 -3.541 1.778) 7.302 4.447 ( -11.509 -6.645 0.104) 13.289 4.508 ( -6.714 -3.877 0.106) 7.754 4.961 ( 4.151 2.396 -0.083) 4.793 5.005 ( 7.212 4.164 -0.123) 8.329 5.455 ( 3.441 1.987 -0.001) 3.974 5.467 ( 4.287 2.475 0.003) 4.950 5.565 ( 4.213 2.433 0.006) 4.865 5.889 ( 2.023 1.168 -0.293) 2.354 6.100 ( -1.509 -0.871 -0.434) 1.796 6.118 ( -1.359 -0.785 -0.387) 1.616 6.286 ( 4.953 2.860 -0.281) 5.727 6.463 ( 2.221 1.282 -0.161) 2.569 6.467 ( 2.398 1.384 -0.127) 2.772 6.518 ( -1.925 -1.112 0.068) 2.224 6.730 ( -3.052 -1.762 0.190) 3.529 6.815 ( -1.100 -0.635 -0.140) 1.278 6.824 ( -0.591 -0.341 -0.160) 0.701 6.855 ( 0.348 0.201 -0.719) 0.824 6.937 ( -2.264 -1.307 0.133) 2.618 6.957 ( -0.764 -0.441 -0.173) 0.899 ======================= Grid point 155 (49/65) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -0.125 -0.072 7.136) 7.138 0.826 ( 12.151 7.015 1.115) 14.075 1.121 ( 13.835 7.988 -0.336) 15.979 1.354 ( -0.449 -0.259 2.655) 2.706 1.418 ( 2.680 1.547 1.710) 3.536 1.549 ( -1.761 -1.017 0.494) 2.093 1.707 ( 1.274 0.735 0.541) 1.567 1.945 ( -3.503 -2.022 -2.597) 4.806 1.948 ( -7.312 -4.221 -2.875) 8.919 2.158 ( -0.018 -0.011 0.752) 0.752 2.378 ( -4.937 -2.850 2.203) 6.111 2.546 ( -6.204 -3.582 0.253) 7.169 2.669 ( -3.897 -2.250 -0.382) 4.516 2.790 ( 0.879 0.507 0.181) 1.031 2.821 ( 3.177 1.834 -0.133) 3.671 3.438 ( -8.070 -4.659 1.120) 9.385 4.127 ( -16.327 -9.426 -0.044) 18.853 4.335 ( -8.107 -4.681 0.083) 9.361 5.061 ( 4.459 2.574 -0.018) 5.148 5.198 ( 9.722 5.613 -0.107) 11.226 5.555 ( 5.069 2.927 -0.036) 5.854 5.586 ( 5.690 3.285 0.006) 6.571 5.682 ( 5.425 3.132 0.013) 6.264 5.944 ( 2.815 1.625 -0.403) 3.276 6.086 ( 0.519 0.300 -0.358) 0.698 6.090 ( -0.480 -0.277 -0.068) 0.558 6.376 ( 1.600 0.924 -0.157) 1.854 6.441 ( -1.874 -1.082 -0.109) 2.166 6.521 ( 2.578 1.488 -0.225) 2.985 6.567 ( 4.478 2.585 -0.343) 5.182 6.634 ( -4.988 -2.880 0.048) 5.760 6.774 ( -2.257 -1.303 0.023) 2.606 6.799 ( -1.913 -1.105 -0.063) 2.210 6.838 ( -1.312 -0.757 -0.509) 1.598 6.882 ( -2.077 -1.199 -0.089) 2.400 6.927 ( -1.757 -1.014 -0.429) 2.073 ======================= Grid point 156 (50/65) ======================= q-point: ( 0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 6.013 3.471 2.387) 7.342 1.089 ( 10.741 6.201 -0.182) 12.404 1.255 ( -2.401 -1.386 -1.137) 2.997 1.319 ( -3.148 -1.818 -1.356) 3.880 1.453 ( -0.551 -0.318 -0.357) 0.730 1.559 ( 0.550 0.317 5.886) 5.920 1.730 ( 1.397 0.806 0.456) 1.676 1.734 ( -8.940 -5.162 -2.494) 10.620 1.973 ( 7.398 4.271 -1.690) 8.708 2.144 ( -3.138 -1.812 2.866) 4.620 2.274 ( -3.517 -2.030 -1.663) 4.388 2.422 ( -4.223 -2.438 -1.172) 5.015 2.675 ( 3.661 2.114 2.823) 5.084 2.823 ( 1.592 0.919 0.240) 1.853 2.859 ( -1.363 -0.787 0.673) 1.712 3.302 ( -2.071 -1.196 -0.554) 2.454 3.748 ( -16.552 -9.557 -0.446) 19.118 4.173 ( -5.762 -3.327 0.054) 6.654 5.150 ( 3.130 1.807 0.085) 3.615 5.421 ( 9.602 5.544 -0.032) 11.088 5.663 ( 4.164 2.404 -0.010) 4.808 5.683 ( 1.901 1.098 0.032) 2.195 5.768 ( 1.623 0.937 0.046) 1.874 5.999 ( 1.969 1.137 -0.474) 2.322 6.120 ( 3.237 1.869 0.209) 3.744 6.127 ( 3.721 2.148 -0.326) 4.309 6.316 ( -3.647 -2.105 0.000) 4.211 6.423 ( -4.836 -2.792 -0.171) 5.586 6.543 ( -1.138 -0.657 -0.189) 1.327 6.545 ( 0.672 0.388 -0.175) 0.795 6.684 ( 4.864 2.808 -0.574) 5.646 6.728 ( -1.062 -0.613 0.018) 1.226 6.756 ( -1.361 -0.786 0.149) 1.579 6.796 ( -2.002 -1.156 -0.503) 2.366 6.849 ( -1.051 -0.607 -0.391) 1.275 6.874 ( -2.688 -1.552 -0.494) 3.142 ======================= Grid point 157 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -1.279 -0.738 1.751) 2.291 1.089 ( -3.029 -1.749 -3.112) 4.682 1.189 ( -7.735 -4.466 -2.135) 9.183 1.288 ( 5.275 3.045 2.162) 6.463 1.454 ( 1.559 0.900 -1.784) 2.535 1.495 ( -3.873 -2.236 -2.448) 5.099 1.720 ( 5.537 3.197 5.188) 8.234 1.779 ( 0.183 0.105 3.857) 3.862 2.013 ( -7.350 -4.244 -0.516) 8.503 2.155 ( 7.097 4.097 -2.936) 8.704 2.248 ( 2.282 1.318 -0.482) 2.679 2.350 ( -1.079 -0.623 -2.382) 2.689 2.687 ( -9.861 -5.693 5.243) 12.535 2.846 ( 0.093 0.053 0.245) 0.267 2.872 ( 7.000 4.041 1.092) 8.156 3.403 ( 8.055 4.651 -0.390) 9.309 3.415 ( -9.009 -5.201 -1.882) 10.571 4.104 ( -0.027 -0.016 0.038) 0.049 5.190 ( 0.212 0.122 0.144) 0.284 5.574 ( 0.379 0.219 0.104) 0.450 5.668 ( -0.170 -0.098 -0.025) 0.198 5.719 ( 0.017 0.010 0.020) 0.028 5.774 ( 0.060 0.034 0.087) 0.111 6.021 ( 0.320 0.185 -0.437) 0.572 6.182 ( 0.170 0.098 0.316) 0.372 6.225 ( -0.211 -0.122 -0.568) 0.618 6.270 ( -0.063 -0.036 -0.030) 0.079 6.295 ( 0.110 0.064 0.001) 0.127 6.508 ( 0.176 0.102 -0.130) 0.242 6.575 ( 0.229 0.132 -0.085) 0.278 6.725 ( 0.130 0.075 -0.012) 0.151 6.748 ( 0.234 0.135 0.191) 0.331 6.759 ( -0.755 -0.436 -0.752) 1.152 6.764 ( 1.013 0.585 -0.760) 1.395 6.817 ( -0.099 -0.057 -0.314) 0.334 6.830 ( -0.038 -0.022 -0.527) 0.529 ======================= Grid point 162 (52/65) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -0.000 10.165 4.593) 11.155 0.663 ( -0.000 9.716 7.625) 12.351 0.804 ( -0.000 7.254 3.487) 8.049 1.316 ( -0.000 -0.829 3.214) 3.319 1.396 ( -0.000 4.212 4.240) 5.976 1.586 ( 0.000 -3.089 -2.512) 3.982 1.683 ( 0.000 1.971 -2.303) 3.031 2.026 ( 0.000 -4.905 -2.049) 5.316 2.091 ( 0.000 -1.295 -2.878) 3.156 2.138 ( 0.000 -0.422 -0.387) 0.573 2.487 ( -0.000 -4.283 4.715) 6.370 2.668 ( -0.000 -5.953 0.988) 6.034 2.755 ( -0.000 3.186 0.245) 3.196 2.793 ( 0.000 -0.353 -0.064) 0.359 2.813 ( 0.000 -9.290 -2.898) 9.731 3.604 ( -0.000 -7.088 1.506) 7.246 4.445 ( -0.000 -13.639 0.133) 13.640 4.508 ( -0.000 -7.697 0.099) 7.697 4.968 ( 0.000 5.007 -0.191) 5.011 5.000 ( 0.000 8.389 -0.042) 8.389 5.455 ( 0.000 3.954 -0.012) 3.954 5.467 ( 0.000 5.054 -0.038) 5.054 5.565 ( 0.000 4.889 0.003) 4.889 5.887 ( 0.000 2.189 -0.243) 2.202 6.091 ( 0.000 -1.941 -0.286) 1.962 6.124 ( 0.000 -1.139 -0.497) 1.242 6.281 ( 0.000 5.534 -0.191) 5.537 6.462 ( 0.000 2.524 -0.145) 2.528 6.465 ( 0.000 2.483 -0.079) 2.484 6.519 ( -0.000 -2.246 0.052) 2.247 6.729 ( -0.000 -3.659 0.205) 3.665 6.818 ( 0.000 -0.157 -0.274) 0.315 6.826 ( 0.000 -1.452 -0.130) 1.458 6.845 ( 0.000 0.140 -0.504) 0.524 6.940 ( -0.000 -2.657 0.095) 2.659 6.953 ( -0.000 -1.331 0.001) 1.331 ======================= Grid point 163 (53/65) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -1.283 -1.612 6.994) 7.291 0.751 ( 8.712 9.649 2.556) 13.249 1.026 ( 8.100 16.049 -1.046) 18.008 1.348 ( 2.213 -0.672 2.247) 3.224 1.438 ( -1.373 2.105 1.259) 2.811 1.549 ( -0.173 -2.193 1.507) 2.666 1.700 ( 1.015 2.172 -1.458) 2.806 1.911 ( -4.027 -7.711 -1.460) 8.820 2.045 ( -2.332 -0.599 -3.315) 4.097 2.146 ( 0.654 0.978 0.294) 1.213 2.433 ( -3.703 -5.426 3.401) 7.397 2.616 ( -1.006 -5.627 0.809) 5.774 2.669 ( -4.269 -6.355 -0.972) 7.717 2.697 ( -2.307 -2.827 -0.745) 3.725 2.874 ( 3.063 6.128 -0.156) 6.853 3.493 ( -4.661 -8.313 1.098) 9.594 4.207 ( -9.134 -16.352 0.059) 18.730 4.398 ( -4.429 -7.682 0.085) 8.867 5.027 ( 2.286 4.545 -0.111) 5.089 5.147 ( 5.472 9.385 -0.075) 10.863 5.524 ( 2.814 4.889 -0.024) 5.641 5.554 ( 3.362 5.961 -0.039) 6.844 5.649 ( 3.188 5.572 0.002) 6.419 5.923 ( 1.573 2.481 -0.262) 2.950 6.077 ( 0.074 -0.420 -0.167) 0.458 6.101 ( -0.746 -0.469 -0.286) 0.927 6.361 ( 2.774 4.604 -0.221) 5.380 6.449 ( -2.095 -3.878 0.062) 4.408 6.515 ( 2.067 3.774 -0.184) 4.307 6.527 ( 1.983 2.812 -0.152) 3.444 6.663 ( -2.793 -5.018 0.099) 5.744 6.798 ( -1.413 -1.466 -0.003) 2.036 6.811 ( -0.495 -0.728 -0.207) 0.905 6.832 ( -0.437 -1.674 -0.398) 1.775 6.892 ( -1.816 -3.292 0.050) 3.760 6.932 ( -0.623 -1.675 -0.181) 1.796 ======================= Grid point 164 (54/65) ======================= q-point: ( 0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 1.320 -1.228 2.766) 3.302 1.015 ( 7.572 9.696 -0.136) 12.303 1.246 ( 4.298 4.925 -0.769) 6.581 1.356 ( -3.960 0.463 0.118) 3.989 1.450 ( 2.252 -0.036 -0.142) 2.257 1.561 ( 1.560 -2.720 6.004) 6.774 1.676 ( -1.434 -2.157 -4.920) 5.560 1.834 ( -0.375 1.327 0.934) 1.665 1.971 ( -3.188 2.983 -1.991) 4.799 2.175 ( 0.158 0.694 1.520) 1.679 2.307 ( -5.202 -5.809 0.396) 7.808 2.489 ( -7.285 -2.320 -0.936) 7.703 2.602 ( 4.577 -8.028 1.091) 9.306 2.691 ( 3.365 -0.863 0.149) 3.477 2.975 ( -0.645 7.419 0.428) 7.459 3.329 ( -4.833 -6.852 -0.029) 8.385 3.869 ( -11.735 -14.681 -0.176) 18.796 4.228 ( -6.395 -7.009 0.045) 9.488 5.122 ( 3.505 4.065 0.023) 5.368 5.340 ( 6.958 7.749 -0.032) 10.415 5.630 ( 3.695 4.576 -0.008) 5.882 5.666 ( 2.884 4.199 0.004) 5.094 5.751 ( 2.924 3.733 0.023) 4.742 5.975 ( 2.012 1.905 -0.329) 2.790 6.087 ( 1.271 0.561 -0.040) 1.390 6.115 ( 1.797 3.044 -0.075) 3.536 6.351 ( -3.829 -3.931 0.025) 5.488 6.446 ( 1.460 2.258 -0.187) 2.696 6.522 ( -2.531 -4.761 -0.084) 5.392 6.581 ( 0.099 2.600 -0.165) 2.607 6.631 ( 3.769 2.794 -0.291) 4.700 6.750 ( -2.446 -1.478 0.060) 2.858 6.775 ( -1.684 -1.695 0.105) 2.392 6.798 ( -1.190 -2.305 -0.277) 2.609 6.837 ( -0.539 -3.011 -0.338) 3.077 6.896 ( -1.647 -1.569 -0.291) 2.293 ======================= Grid point 165 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 6.963 -5.825 0.908) 9.124 1.099 ( -1.576 -3.711 -1.774) 4.405 1.269 ( -3.054 0.558 -2.066) 3.729 1.310 ( -2.079 5.883 1.372) 6.389 1.434 ( -0.663 0.499 -1.600) 1.803 1.608 ( -5.092 3.181 -1.071) 6.099 1.671 ( 4.661 -0.106 5.108) 6.915 1.830 ( -1.066 5.572 0.918) 5.747 2.050 ( 5.177 4.613 -1.301) 7.055 2.098 ( -5.817 -5.259 0.367) 7.850 2.232 ( -0.695 -0.625 -1.073) 1.423 2.375 ( -2.847 -0.268 -1.451) 3.206 2.650 ( 9.365 -10.637 1.480) 14.250 2.790 ( 5.139 4.174 1.726) 6.842 2.902 ( -10.350 -2.780 1.762) 10.861 3.289 ( 5.630 -2.523 -1.932) 6.465 3.575 ( -11.363 -2.291 -0.277) 11.595 4.086 ( -1.674 -6.076 0.019) 6.303 5.203 ( 0.859 3.716 0.099) 3.815 5.501 ( 5.956 0.582 0.055) 5.984 5.693 ( -0.815 1.709 0.001) 1.893 5.737 ( 1.850 4.780 0.031) 5.126 5.800 ( -1.358 2.103 0.066) 2.504 6.015 ( 0.908 1.092 -0.328) 1.457 6.143 ( 4.627 0.946 -0.015) 4.723 6.196 ( 1.919 2.373 -0.127) 3.054 6.268 ( -1.245 -2.276 -0.012) 2.595 6.358 ( -5.717 -2.124 -0.006) 6.098 6.517 ( -0.382 -0.436 -0.143) 0.597 6.583 ( -0.688 2.126 -0.075) 2.236 6.720 ( 1.699 0.366 -0.204) 1.750 6.726 ( 2.353 1.141 -0.283) 2.630 6.744 ( -0.063 -2.523 -0.267) 2.538 6.755 ( -0.785 -0.152 0.103) 0.806 6.800 ( -0.766 -2.853 -0.555) 3.006 6.849 ( -1.683 -0.944 -0.309) 1.955 ======================= Grid point 171 (56/65) ======================= q-point: ( 0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 -4.046 4.506) 6.055 0.783 ( -0.000 12.996 3.093) 13.359 1.134 ( 0.000 16.586 -1.595) 16.663 1.326 ( -0.000 -1.466 1.744) 2.278 1.468 ( 0.000 0.342 -1.258) 1.304 1.564 ( -0.000 0.169 5.403) 5.406 1.696 ( 0.000 2.063 -2.115) 2.955 1.872 ( 0.000 -8.702 -1.385) 8.811 1.998 ( 0.000 -2.539 -2.927) 3.875 2.171 ( 0.000 3.006 -0.400) 3.033 2.417 ( -0.000 -7.981 1.692) 8.158 2.527 ( -0.000 -8.846 1.136) 8.919 2.646 ( 0.000 -3.373 -0.280) 3.384 2.799 ( 0.000 1.135 -0.200) 1.153 2.837 ( 0.000 5.007 -0.748) 5.063 3.445 ( -0.000 -10.178 0.779) 10.208 4.119 ( -0.000 -19.284 0.268) 19.286 4.336 ( -0.000 -9.346 0.023) 9.346 5.067 ( 0.000 5.189 -0.261) 5.195 5.196 ( 0.000 11.374 -0.038) 11.374 5.554 ( 0.000 5.833 -0.023) 5.833 5.588 ( 0.000 6.649 -0.084) 6.649 5.683 ( 0.000 6.310 -0.020) 6.310 5.937 ( 0.000 2.989 -0.102) 2.991 6.075 ( -0.000 0.495 0.077) 0.501 6.098 ( 0.000 -0.359 -0.415) 0.549 6.374 ( 0.000 2.435 -0.071) 2.436 6.437 ( -0.000 -2.696 0.076) 2.697 6.518 ( 0.000 2.905 -0.111) 2.907 6.558 ( 0.000 4.554 0.052) 4.555 6.633 ( -0.000 -5.766 0.090) 5.766 6.780 ( 0.000 -2.899 -0.182) 2.905 6.802 ( 0.000 -1.532 -0.237) 1.550 6.826 ( -0.000 -1.625 -0.011) 1.625 6.878 ( -0.000 -3.002 0.080) 3.003 6.916 ( -0.000 -2.380 0.104) 2.382 ======================= Grid point 172 (57/65) ======================= q-point: ( 0.62 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -1.775 -0.224 1.639) 2.426 0.998 ( 6.357 10.734 1.691) 12.590 1.242 ( 1.107 4.354 -0.350) 4.507 1.356 ( 4.207 -1.698 -0.070) 4.537 1.446 ( -1.791 -0.007 0.012) 1.791 1.574 ( -2.328 0.586 5.275) 5.796 1.685 ( -3.455 1.067 -6.457) 7.400 1.809 ( 4.434 -2.442 2.948) 5.858 1.987 ( 1.174 0.222 -2.772) 3.019 2.191 ( -0.046 2.105 -0.390) 2.141 2.311 ( -2.686 -8.979 0.151) 9.373 2.466 ( 1.606 -8.323 1.413) 8.594 2.614 ( -7.453 0.968 -0.162) 7.518 2.691 ( -3.041 2.274 0.091) 3.799 2.988 ( 6.152 4.740 -0.855) 7.813 3.324 ( -3.454 -8.817 0.534) 9.485 3.865 ( -6.524 -17.754 0.214) 18.916 4.228 ( -2.889 -9.042 0.019) 9.493 5.124 ( 1.578 5.129 -0.157) 5.369 5.340 ( 3.219 9.948 -0.042) 10.455 5.630 ( 2.120 5.499 -0.006) 5.893 5.667 ( 2.130 4.617 -0.055) 5.085 5.752 ( 1.740 4.443 -0.029) 4.772 5.972 ( 0.782 2.565 -0.015) 2.681 6.086 ( -0.036 1.389 0.066) 1.391 6.116 ( 1.608 3.056 -0.137) 3.456 6.351 ( -1.502 -5.346 0.012) 5.553 6.445 ( 1.371 2.548 -0.033) 2.894 6.520 ( -2.815 -4.786 0.075) 5.553 6.580 ( 2.334 1.551 -0.043) 2.803 6.627 ( 0.700 4.287 0.099) 4.345 6.751 ( -0.083 -2.903 -0.085) 2.906 6.777 ( -1.182 -2.297 -0.104) 2.585 6.796 ( -0.692 -2.013 -0.047) 2.129 6.831 ( -2.292 -2.413 0.244) 3.337 6.893 ( -0.277 -2.330 0.083) 2.348 ======================= Grid point 173 (58/65) ======================= q-point: ( 0.75 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -2.895 -5.015 -0.000) 5.791 1.085 ( -0.315 -0.546 -0.000) 0.631 1.281 ( 0.330 0.572 0.000) 0.660 1.393 ( -1.286 -2.227 -0.000) 2.571 1.444 ( 0.469 0.813 -0.000) 0.938 1.630 ( 5.713 9.895 -0.001) 11.426 1.647 ( 0.543 0.940 0.001) 1.086 1.905 ( 2.022 3.503 -0.000) 4.044 2.026 ( 2.815 4.876 -0.000) 5.631 2.146 ( -4.211 -7.295 -0.000) 8.423 2.243 ( 0.699 1.211 -0.000) 1.398 2.380 ( -5.183 -8.977 -0.000) 10.365 2.475 ( -1.236 -2.140 -0.000) 2.471 2.767 ( 3.863 6.690 -0.000) 7.725 3.042 ( -2.564 -4.441 -0.000) 5.128 3.170 ( -4.440 -7.690 0.000) 8.879 3.672 ( -1.545 -2.676 -0.000) 3.090 4.064 ( -5.344 -9.257 -0.000) 10.689 5.219 ( 3.146 5.450 -0.000) 6.293 5.444 ( 1.049 1.817 -0.000) 2.098 5.720 ( 2.467 4.273 -0.000) 4.934 5.733 ( 2.034 3.522 -0.000) 4.067 5.831 ( 2.136 3.700 -0.000) 4.272 6.009 ( 1.000 1.731 -0.000) 1.999 6.102 ( 0.629 1.090 -0.000) 1.258 6.192 ( 1.462 2.532 -0.000) 2.924 6.268 ( -1.750 -3.031 -0.000) 3.500 6.405 ( -2.293 -3.972 -0.000) 4.586 6.507 ( 1.129 1.955 -0.000) 2.257 6.625 ( 0.158 0.273 -0.000) 0.315 6.675 ( 0.713 1.234 -0.000) 1.425 6.721 ( -0.513 -0.889 -0.000) 1.026 6.728 ( -0.666 -1.154 -0.000) 1.332 6.771 ( -0.870 -1.506 -0.000) 1.739 6.783 ( -0.618 -1.070 0.000) 1.236 6.858 ( -1.254 -2.172 -0.000) 2.508 ======================= Grid point 181 (59/65) ======================= q-point: ( 0.62 0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 5.854 0.113) 5.855 1.067 ( -0.000 12.424 2.187) 12.615 1.241 ( -0.000 -4.909 0.383) 4.924 1.297 ( -0.000 -3.082 0.418) 3.110 1.436 ( -0.000 -2.640 1.066) 2.847 1.664 ( -0.000 -11.300 0.164) 11.302 1.702 ( 0.000 2.548 -4.027) 4.765 1.710 ( -0.000 8.216 2.100) 8.481 1.978 ( 0.000 4.373 -1.581) 4.650 2.191 ( 0.000 -3.111 -2.075) 3.739 2.249 ( -0.000 -5.895 0.992) 5.978 2.393 ( -0.000 -6.042 1.844) 6.317 2.698 ( 0.000 7.093 0.250) 7.097 2.828 ( 0.000 1.802 -0.266) 1.822 2.890 ( 0.000 -0.287 -2.393) 2.410 3.287 ( -0.000 -3.803 0.896) 3.907 3.738 ( -0.000 -19.593 0.591) 19.602 4.173 ( -0.000 -6.666 -0.028) 6.666 5.153 ( 0.000 3.614 -0.204) 3.620 5.421 ( 0.000 11.165 -0.066) 11.166 5.663 ( 0.000 4.840 -0.007) 4.840 5.684 ( 0.000 2.169 -0.062) 2.170 5.769 ( 0.000 1.918 -0.066) 1.919 5.991 ( -0.000 2.204 0.245) 2.217 6.120 ( -0.000 4.237 0.357) 4.252 6.126 ( 0.000 3.779 -0.319) 3.793 6.315 ( -0.000 -4.270 0.033) 4.271 6.421 ( -0.000 -5.523 0.100) 5.524 6.541 ( -0.000 -1.290 0.051) 1.291 6.542 ( -0.000 0.815 0.117) 0.823 6.674 ( -0.000 5.323 0.427) 5.341 6.729 ( -0.000 -1.304 -0.037) 1.305 6.760 ( 0.000 -1.614 -0.305) 1.643 6.787 ( -0.000 -2.438 0.422) 2.475 6.841 ( -0.000 -1.389 0.356) 1.434 6.865 ( -0.000 -3.125 0.376) 3.148 ======================= Grid point 230 (60/65) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.000 0.000 3.448) 3.448 0.434 ( -0.000 0.000 3.448) 3.448 0.871 ( -0.000 0.000 7.917) 7.917 1.361 ( -0.000 0.000 4.073) 4.073 1.361 ( -0.000 0.000 4.073) 4.073 1.618 ( 0.000 -0.000 -3.199) 3.199 1.618 ( 0.000 -0.000 -3.199) 3.199 2.075 ( 0.000 -0.000 -1.558) 1.558 2.075 ( 0.000 -0.000 -1.558) 1.558 2.144 ( 0.000 -0.000 -1.440) 1.440 2.566 ( -0.000 0.000 5.218) 5.218 2.728 ( -0.000 0.000 0.752) 0.752 2.728 ( -0.000 0.000 0.752) 0.752 2.803 ( 0.000 -0.000 -0.057) 0.057 2.896 ( 0.000 -0.000 -5.803) 5.803 3.685 ( -0.000 0.000 0.871) 0.871 4.596 ( -0.000 0.000 0.089) 0.089 4.596 ( -0.000 0.000 0.089) 0.089 4.905 ( 0.000 -0.000 -0.082) 0.082 4.905 ( 0.000 0.000 -0.082) 0.082 5.415 ( -0.000 0.000 0.018) 0.018 5.415 ( -0.000 0.000 0.018) 0.018 5.515 ( -0.000 0.000 0.006) 0.006 5.863 ( 0.000 -0.000 -0.185) 0.185 6.132 ( 0.000 -0.000 -0.376) 0.376 6.132 ( 0.000 -0.000 -0.376) 0.376 6.201 ( 0.000 -0.000 -0.072) 0.072 6.435 ( 0.000 -0.000 -0.082) 0.082 6.435 ( 0.000 -0.000 -0.082) 0.082 6.546 ( -0.000 0.000 0.083) 0.083 6.767 ( -0.000 0.000 0.070) 0.070 6.818 ( 0.000 -0.000 -0.226) 0.226 6.838 ( -0.000 -0.000 -0.027) 0.027 6.838 ( 0.000 -0.000 -0.027) 0.027 6.967 ( -0.000 0.000 0.112) 0.112 6.967 ( -0.000 0.000 0.112) 0.112 ======================= Grid point 231 (61/65) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 9.576 5.528 0.597) 11.073 0.685 ( 13.986 8.075 4.684) 16.815 0.860 ( -1.345 -0.777 2.402) 2.861 1.393 ( -0.443 -0.256 1.653) 1.731 1.396 ( 1.525 0.881 3.001) 3.479 1.577 ( -0.300 -0.173 0.348) 0.491 1.644 ( 2.231 1.288 -3.328) 4.208 2.024 ( -3.455 -1.995 -0.267) 3.998 2.035 ( -3.458 -1.996 -2.099) 4.511 2.139 ( 0.642 0.371 -0.782) 1.078 2.543 ( -4.665 -2.694 4.236) 6.853 2.682 ( -4.599 -2.655 0.377) 5.323 2.753 ( 0.284 0.164 -0.372) 0.496 2.776 ( -4.471 -2.581 -2.724) 5.837 2.789 ( -0.572 -0.330 0.086) 0.666 3.619 ( -5.974 -3.449 0.773) 6.941 4.448 ( -11.587 -6.690 0.013) 13.379 4.509 ( -6.714 -3.877 0.050) 7.753 4.961 ( 4.182 2.414 0.073) 4.829 5.002 ( 7.229 4.173 -0.133) 8.348 5.455 ( 3.408 1.967 0.007) 3.935 5.467 ( 4.295 2.480 -0.016) 4.960 5.565 ( 4.216 2.434 0.006) 4.868 5.885 ( 1.939 1.119 -0.158) 2.244 6.092 ( -1.509 -0.871 -0.324) 1.772 6.113 ( -1.182 -0.683 -0.048) 1.366 6.281 ( 4.868 2.811 -0.194) 5.625 6.460 ( 2.162 1.248 -0.086) 2.498 6.465 ( 2.392 1.381 -0.101) 2.764 6.519 ( -2.056 -1.187 0.036) 2.374 6.732 ( -3.085 -1.781 0.048) 3.562 6.813 ( -0.641 -0.370 -0.014) 0.741 6.822 ( -0.963 -0.556 -0.005) 1.112 6.844 ( 0.145 0.084 -0.386) 0.421 6.940 ( -2.316 -1.337 0.092) 2.676 6.955 ( -1.067 -0.616 -0.080) 1.234 ======================= Grid point 232 (62/65) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -3.310 -1.911 2.631) 4.641 0.825 ( 11.446 6.608 -1.218) 13.272 1.116 ( 13.698 7.909 0.170) 15.818 1.359 ( -2.094 -1.209 -1.505) 2.848 1.445 ( 1.547 0.893 1.222) 2.164 1.613 ( 1.511 0.872 5.425) 5.698 1.665 ( 1.074 0.620 -4.702) 4.863 1.893 ( -7.732 -4.464 -2.698) 9.326 1.943 ( -2.694 -1.555 2.271) 3.851 2.166 ( 1.726 0.997 0.236) 2.007 2.419 ( -7.655 -4.419 1.560) 8.975 2.543 ( -6.968 -4.023 -0.544) 8.064 2.653 ( -1.841 -1.063 -0.976) 2.339 2.794 ( 0.934 0.539 0.279) 1.114 2.825 ( 3.447 1.990 0.497) 4.011 3.450 ( -8.666 -5.003 0.207) 10.009 4.124 ( -16.515 -9.535 -0.223) 19.071 4.336 ( -8.112 -4.684 0.042) 9.367 5.063 ( 4.478 2.585 0.172) 5.173 5.197 ( 9.773 5.642 -0.051) 11.285 5.554 ( 5.059 2.921 -0.011) 5.841 5.586 ( 5.719 3.302 0.040) 6.604 5.682 ( 5.441 3.141 0.023) 6.283 5.938 ( 2.677 1.546 -0.214) 3.099 6.079 ( 0.545 0.314 -0.306) 0.699 6.091 ( -0.331 -0.191 0.246) 0.455 6.374 ( 1.997 1.153 -0.078) 2.307 6.439 ( -2.263 -1.307 -0.120) 2.616 6.518 ( 2.530 1.461 -0.085) 2.923 6.561 ( 4.230 2.442 -0.279) 4.893 6.634 ( -5.058 -2.920 -0.031) 5.840 6.776 ( -2.340 -1.351 0.178) 2.707 6.799 ( -1.617 -0.934 0.083) 1.869 6.830 ( -1.275 -0.736 -0.381) 1.520 6.880 ( -2.385 -1.377 -0.108) 2.756 6.920 ( -1.934 -1.117 -0.302) 2.253 ======================= Grid point 240 (63/65) ======================= q-point: ( 0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -0.000 10.068 2.266) 10.320 0.731 ( 0.000 21.081 0.049) 21.081 0.862 ( -0.000 -6.808 2.125) 7.132 1.375 ( -0.000 -1.840 2.741) 3.302 1.438 ( 0.000 1.990 -0.656) 2.096 1.580 ( -0.000 0.737 2.526) 2.631 1.625 ( 0.000 2.553 -3.660) 4.463 2.009 ( -0.000 -4.968 0.342) 4.980 2.042 ( 0.000 -2.585 -2.074) 3.314 2.132 ( 0.000 0.688 -0.038) 0.689 2.566 ( -0.000 -5.494 2.583) 6.071 2.682 ( -0.000 -5.703 0.408) 5.718 2.748 ( 0.000 -4.402 -1.697) 4.718 2.764 ( 0.000 0.163 -0.456) 0.484 2.791 ( 0.000 -0.435 -0.117) 0.451 3.622 ( -0.000 -6.903 0.408) 6.915 4.448 ( -0.000 -13.526 0.090) 13.526 4.509 ( -0.000 -7.730 0.035) 7.730 4.964 ( 0.000 4.917 -0.188) 4.921 5.000 ( 0.000 8.372 0.064) 8.372 5.455 ( 0.000 3.926 -0.013) 3.926 5.467 ( 0.000 4.990 -0.015) 4.990 5.565 ( 0.000 4.878 -0.003) 4.878 5.884 ( 0.000 2.180 -0.056) 2.180 6.089 ( -0.000 -1.823 0.031) 1.823 6.116 ( 0.000 -1.186 -0.319) 1.228 6.279 ( 0.000 5.540 0.002) 5.540 6.460 ( 0.000 2.479 -0.041) 2.479 6.464 ( 0.000 2.643 0.010) 2.643 6.520 ( -0.000 -2.382 0.012) 2.382 6.732 ( -0.000 -3.613 0.078) 3.614 6.814 ( 0.000 -0.296 -0.139) 0.327 6.823 ( 0.000 -1.415 -0.130) 1.421 6.840 ( -0.000 0.026 0.018) 0.032 6.940 ( -0.000 -2.690 0.000) 2.690 6.954 ( -0.000 -1.388 0.080) 1.391 ======================= Grid point 241 (64/65) ======================= q-point: ( 0.62 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 2.268 3.928 -0.000) 4.535 0.782 ( 1.676 2.904 -0.000) 3.353 1.011 ( 9.245 16.014 -0.000) 18.491 1.373 ( -0.313 -0.542 -0.000) 0.626 1.436 ( -0.046 -0.079 -0.000) 0.092 1.606 ( 0.245 0.425 -0.000) 0.491 1.651 ( 1.159 2.007 0.000) 2.317 1.906 ( -3.936 -6.818 -0.000) 7.872 2.006 ( -1.139 -1.972 -0.000) 2.277 2.148 ( 0.863 1.495 -0.000) 1.727 2.473 ( -4.130 -7.154 -0.000) 8.261 2.624 ( -2.654 -4.597 -0.000) 5.308 2.653 ( -3.105 -5.377 -0.000) 6.209 2.690 ( -1.728 -2.993 -0.000) 3.456 2.873 ( 3.332 5.771 -0.000) 6.664 3.503 ( -4.844 -8.391 -0.000) 9.689 4.208 ( -9.377 -16.242 -0.000) 18.754 4.398 ( -4.435 -7.681 -0.000) 8.870 5.026 ( 2.532 4.385 -0.000) 5.063 5.146 ( 5.433 9.409 -0.000) 10.865 5.524 ( 2.818 4.880 -0.000) 5.635 5.554 ( 3.419 5.922 -0.000) 6.838 5.649 ( 3.209 5.558 -0.000) 6.418 5.921 ( 1.444 2.501 -0.000) 2.888 6.075 ( -0.110 -0.190 -0.000) 0.220 6.098 ( -0.375 -0.649 -0.000) 0.750 6.358 ( 2.681 4.644 -0.000) 5.362 6.450 ( -2.206 -3.820 -0.000) 4.411 6.513 ( 2.139 3.705 -0.000) 4.278 6.526 ( 1.689 2.926 -0.000) 3.379 6.663 ( -2.892 -5.009 -0.000) 5.783 6.798 ( -1.017 -1.762 -0.000) 2.035 6.808 ( -0.374 -0.648 -0.000) 0.748 6.828 ( -0.811 -1.404 -0.000) 1.621 6.893 ( -1.906 -3.301 -0.000) 3.811 6.931 ( -0.920 -1.593 -0.000) 1.840 ======================= Grid point 314 (65/65) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -0.000 0.000 0.000) 0.000 0.466 ( -0.000 0.000 0.000) 0.000 0.946 ( -0.000 0.000 0.000) 0.000 1.409 ( -0.000 0.000 0.000) 0.000 1.409 ( -0.000 0.000 0.000) 0.000 1.580 ( -0.000 -0.000 -0.000) 0.000 1.580 ( 0.000 -0.000 -0.000) 0.000 2.059 ( -0.000 0.000 0.000) 0.000 2.059 ( -0.000 0.000 0.000) 0.000 2.130 ( -0.000 0.000 0.000) 0.000 2.633 ( -0.000 0.000 0.000) 0.000 2.736 ( -0.000 0.000 0.000) 0.000 2.736 ( -0.000 0.000 0.000) 0.000 2.803 ( -0.000 0.000 0.000) 0.000 2.823 ( -0.000 0.000 0.000) 0.000 3.694 ( -0.000 0.000 0.000) 0.000 4.597 ( -0.000 0.000 0.000) 0.000 4.597 ( -0.000 0.000 0.000) 0.000 4.904 ( -0.000 0.000 0.000) 0.000 4.904 ( -0.000 0.000 0.000) 0.000 5.415 ( -0.000 0.000 0.000) 0.000 5.415 ( -0.000 0.000 0.000) 0.000 5.515 ( -0.000 0.000 0.000) 0.000 5.861 ( -0.000 0.000 0.000) 0.000 6.128 ( -0.000 0.000 0.000) 0.000 6.128 ( -0.000 0.000 0.000) 0.000 6.201 ( -0.000 0.000 0.000) 0.000 6.434 ( -0.000 0.000 0.000) 0.000 6.434 ( -0.000 0.000 0.000) 0.000 6.547 ( -0.000 0.000 0.000) 0.000 6.767 ( -0.000 0.000 0.000) 0.000 6.815 ( -0.000 0.000 0.000) 0.000 6.837 ( -0.000 0.000 0.000) 0.000 6.837 ( -0.000 0.000 0.000) 0.000 6.968 ( -0.000 0.000 0.000) 0.000 6.968 ( -0.000 0.000 0.000) 0.000 =================== 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 3/18432 10.0 106.885 106.885 55.997 0.000 -0.000 -0.000 3/18432 20.0 36.803 36.803 11.604 0.000 -0.000 -0.000 3/18432 30.0 20.343 20.343 5.305 0.000 -0.000 -0.000 3/18432 40.0 14.384 14.384 3.379 0.000 -0.000 -0.000 3/18432 50.0 11.395 11.395 2.490 0.000 -0.000 -0.000 3/18432 60.0 9.554 9.554 1.979 0.000 -0.000 -0.000 3/18432 70.0 8.275 8.275 1.646 0.000 -0.000 -0.000 3/18432 80.0 7.320 7.320 1.412 0.000 -0.000 -0.000 3/18432 90.0 6.574 6.574 1.237 0.000 -0.000 -0.000 3/18432 100.0 5.972 5.972 1.102 0.000 -0.000 -0.000 3/18432 110.0 5.475 5.475 0.994 0.000 -0.000 -0.000 3/18432 120.0 5.057 5.057 0.906 0.000 -0.000 -0.000 3/18432 130.0 4.699 4.699 0.832 0.000 -0.000 -0.000 3/18432 140.0 4.390 4.390 0.770 0.000 -0.000 -0.000 3/18432 150.0 4.120 4.120 0.716 0.000 -0.000 -0.000 3/18432 160.0 3.882 3.882 0.670 0.000 -0.000 -0.000 3/18432 170.0 3.670 3.670 0.629 0.000 -0.000 -0.000 3/18432 180.0 3.481 3.481 0.593 0.000 -0.000 -0.000 3/18432 190.0 3.310 3.310 0.561 0.000 -0.000 -0.000 3/18432 200.0 3.156 3.156 0.532 0.000 -0.000 -0.000 3/18432 210.0 3.016 3.016 0.506 0.000 -0.000 -0.000 3/18432 220.0 2.887 2.887 0.483 0.000 -0.000 -0.000 3/18432 230.0 2.770 2.770 0.462 0.000 -0.000 -0.000 3/18432 240.0 2.661 2.661 0.442 0.000 -0.000 -0.000 3/18432 250.0 2.561 2.561 0.424 0.000 -0.000 -0.000 3/18432 260.0 2.469 2.469 0.408 0.000 -0.000 -0.000 3/18432 270.0 2.382 2.382 0.392 0.000 -0.000 -0.000 3/18432 280.0 2.302 2.302 0.378 0.000 -0.000 -0.000 3/18432 290.0 2.227 2.227 0.365 0.000 -0.000 -0.000 3/18432 300.0 2.157 2.157 0.353 0.000 -0.000 -0.000 3/18432 310.0 2.091 2.091 0.341 0.000 -0.000 -0.000 3/18432 320.0 2.029 2.029 0.331 0.000 -0.000 -0.000 3/18432 330.0 1.971 1.971 0.320 0.000 -0.000 -0.000 3/18432 340.0 1.916 1.916 0.311 0.000 -0.000 -0.000 3/18432 350.0 1.864 1.864 0.302 0.000 -0.000 -0.000 3/18432 360.0 1.814 1.814 0.294 0.000 -0.000 -0.000 3/18432 370.0 1.768 1.768 0.286 0.000 -0.000 -0.000 3/18432 380.0 1.723 1.723 0.278 0.000 -0.000 -0.000 3/18432 390.0 1.681 1.681 0.271 0.000 -0.000 -0.000 3/18432 400.0 1.641 1.641 0.264 0.000 -0.000 -0.000 3/18432 410.0 1.603 1.603 0.258 0.000 -0.000 -0.000 3/18432 420.0 1.566 1.566 0.251 0.000 -0.000 -0.000 3/18432 430.0 1.532 1.532 0.246 0.000 -0.000 -0.000 3/18432 440.0 1.498 1.498 0.240 0.000 -0.000 -0.000 3/18432 450.0 1.466 1.466 0.235 0.000 -0.000 -0.000 3/18432 460.0 1.436 1.436 0.230 0.000 -0.000 -0.000 3/18432 470.0 1.407 1.407 0.225 0.000 -0.000 -0.000 3/18432 480.0 1.378 1.378 0.220 0.000 -0.000 -0.000 3/18432 490.0 1.351 1.351 0.215 0.000 -0.000 -0.000 3/18432 500.0 1.325 1.325 0.211 0.000 -0.000 -0.000 3/18432 510.0 1.301 1.301 0.207 0.000 -0.000 -0.000 3/18432 520.0 1.276 1.276 0.203 0.000 -0.000 -0.000 3/18432 530.0 1.253 1.253 0.199 0.000 -0.000 -0.000 3/18432 540.0 1.231 1.231 0.195 0.000 -0.000 -0.000 3/18432 550.0 1.209 1.209 0.192 0.000 -0.000 -0.000 3/18432 560.0 1.189 1.189 0.188 0.000 -0.000 -0.000 3/18432 570.0 1.169 1.169 0.185 0.000 -0.000 -0.000 3/18432 580.0 1.149 1.149 0.182 0.000 -0.000 -0.000 3/18432 590.0 1.130 1.130 0.179 0.000 -0.000 -0.000 3/18432 600.0 1.112 1.112 0.176 0.000 -0.000 -0.000 3/18432 610.0 1.095 1.095 0.173 0.000 -0.000 -0.000 3/18432 620.0 1.078 1.078 0.170 0.000 -0.000 -0.000 3/18432 630.0 1.061 1.061 0.168 0.000 -0.000 -0.000 3/18432 640.0 1.045 1.045 0.165 0.000 -0.000 -0.000 3/18432 650.0 1.030 1.030 0.162 0.000 -0.000 -0.000 3/18432 660.0 1.014 1.014 0.160 0.000 -0.000 -0.000 3/18432 670.0 1.000 1.000 0.158 0.000 -0.000 -0.000 3/18432 680.0 0.986 0.986 0.155 0.000 -0.000 -0.000 3/18432 690.0 0.972 0.972 0.153 0.000 -0.000 -0.000 3/18432 700.0 0.958 0.958 0.151 0.000 -0.000 -0.000 3/18432 710.0 0.945 0.945 0.149 0.000 -0.000 -0.000 3/18432 720.0 0.933 0.933 0.147 0.000 -0.000 -0.000 3/18432 730.0 0.920 0.920 0.145 0.000 -0.000 -0.000 3/18432 740.0 0.908 0.908 0.143 0.000 -0.000 -0.000 3/18432 750.0 0.896 0.896 0.141 0.000 -0.000 -0.000 3/18432 760.0 0.885 0.885 0.139 0.000 -0.000 -0.000 3/18432 770.0 0.874 0.874 0.137 0.000 -0.000 -0.000 3/18432 780.0 0.863 0.863 0.135 0.000 -0.000 -0.000 3/18432 790.0 0.852 0.852 0.134 0.000 -0.000 -0.000 3/18432 800.0 0.842 0.842 0.132 0.000 -0.000 -0.000 3/18432 810.0 0.832 0.832 0.130 0.000 -0.000 -0.000 3/18432 820.0 0.822 0.822 0.129 0.000 -0.000 -0.000 3/18432 830.0 0.812 0.812 0.127 0.000 -0.000 -0.000 3/18432 840.0 0.803 0.803 0.126 0.000 -0.000 -0.000 3/18432 850.0 0.794 0.794 0.124 0.000 -0.000 -0.000 3/18432 860.0 0.785 0.785 0.123 0.000 -0.000 -0.000 3/18432 870.0 0.776 0.776 0.121 0.000 -0.000 -0.000 3/18432 880.0 0.768 0.768 0.120 0.000 -0.000 -0.000 3/18432 890.0 0.759 0.759 0.119 0.000 -0.000 -0.000 3/18432 900.0 0.751 0.751 0.117 0.000 -0.000 -0.000 3/18432 910.0 0.743 0.743 0.116 0.000 -0.000 -0.000 3/18432 920.0 0.735 0.735 0.115 0.000 -0.000 -0.000 3/18432 930.0 0.727 0.727 0.114 0.000 -0.000 -0.000 3/18432 940.0 0.720 0.720 0.112 0.000 -0.000 -0.000 3/18432 950.0 0.713 0.713 0.111 0.000 -0.000 -0.000 3/18432 960.0 0.705 0.705 0.110 0.000 -0.000 -0.000 3/18432 970.0 0.698 0.698 0.109 0.000 -0.000 -0.000 3/18432 980.0 0.691 0.691 0.108 0.000 -0.000 -0.000 3/18432 990.0 0.684 0.684 0.107 0.000 -0.000 -0.000 3/18432 1000.0 0.678 0.678 0.106 0.000 -0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:57:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|