----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:11:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.551499243803615 0.000000000000000 0.000000000000000 b 0.000000000000000 6.312627029999999 0.000000000000000 c -4.610285359640248 0.000000000000000 13.130458147998429 Atomic positions (fractional): *1 Nb 0.28317484342656 0.51899065824809 0.20096696560111 92.906 2 Nb 0.71682515657344 0.01899065824809 0.29903303439889 92.906 3 Nb 0.71682515657344 0.48100934175191 0.79903303439889 92.906 4 Nb 0.28317484342656 0.98100934175191 0.70096696560111 92.906 *5 I 0.49855308199805 0.24301419618720 0.16392333232338 126.904 6 I 0.50144691800195 0.74301419618720 0.33607666767662 126.904 7 I 0.50144691800195 0.75698580381280 0.83607666767662 126.904 8 I 0.49855308199805 0.25698580381280 0.66392333232338 126.904 *9 I 0.30554983181916 0.25894500273366 0.36006989996084 126.904 10 I 0.69445016818084 0.75894500273366 0.13993010003916 126.904 11 I 0.69445016818084 0.74105499726634 0.63993010003916 126.904 12 I 0.30554983181916 0.24105499726634 0.86006989996084 126.904 *13 I 0.11000014583393 0.25384651386415 0.07121314496506 126.904 14 I 0.88999985416606 0.75384651386415 0.42878685503494 126.904 15 I 0.88999985416606 0.74615348613585 0.92878685503494 126.904 16 I 0.11000014583393 0.24615348613585 0.57121314496506 126.904 *17 I 0.89529766936068 0.27341520106913 0.26596206543815 126.904 18 I 0.10470233063932 0.77341520106913 0.23403793456185 126.904 19 I 0.10470233063932 0.72658479893087 0.73403793456185 126.904 20 I 0.89529766936068 0.22658479893087 0.76596206543815 126.904 *21 I 0.68667561710769 0.24516909019438 0.45326942821387 126.904 22 I 0.31332438289231 0.74516909019438 0.04673057178613 126.904 23 I 0.31332438289231 0.75483090980562 0.54673057178613 126.904 24 I 0.68667561710769 0.25483090980562 0.95326942821387 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.551499243803615 0.000000000000000 0.000000000000000 b 0.000000000000000 6.312627029999999 0.000000000000000 c -4.610285359640248 0.000000000000000 13.130458147998429 Atomic positions (fractional): *1 Nb 0.28317484342656 0.51899065824809 0.20096696560111 92.906 > 1 2 Nb 0.71682515657344 0.01899065824809 0.29903303439889 92.906 > 2 3 Nb 0.71682515657344 0.48100934175191 0.79903303439889 92.906 > 3 4 Nb 0.28317484342656 0.98100934175191 0.70096696560111 92.906 > 4 *5 I 0.49855308199805 0.24301419618720 0.16392333232338 126.904 > 5 6 I 0.50144691800195 0.74301419618720 0.33607666767662 126.904 > 6 7 I 0.50144691800195 0.75698580381280 0.83607666767662 126.904 > 7 8 I 0.49855308199805 0.25698580381280 0.66392333232338 126.904 > 8 *9 I 0.30554983181916 0.25894500273366 0.36006989996084 126.904 > 9 10 I 0.69445016818084 0.75894500273366 0.13993010003916 126.904 > 10 11 I 0.69445016818084 0.74105499726634 0.63993010003916 126.904 > 11 12 I 0.30554983181916 0.24105499726634 0.86006989996084 126.904 > 12 *13 I 0.11000014583393 0.25384651386415 0.07121314496506 126.904 > 13 14 I 0.88999985416606 0.75384651386415 0.42878685503494 126.904 > 14 15 I 0.88999985416606 0.74615348613585 0.92878685503494 126.904 > 15 16 I 0.11000014583393 0.24615348613585 0.57121314496506 126.904 > 16 *17 I 0.89529766936068 0.27341520106913 0.26596206543815 126.904 > 17 18 I 0.10470233063932 0.77341520106913 0.23403793456185 126.904 > 18 19 I 0.10470233063932 0.72658479893087 0.73403793456185 126.904 > 19 20 I 0.89529766936068 0.22658479893087 0.76596206543815 126.904 > 20 *21 I 0.68667561710769 0.24516909019438 0.45326942821387 126.904 > 21 22 I 0.31332438289231 0.74516909019438 0.04673057178613 126.904 > 22 23 I 0.31332438289231 0.75483090980562 0.54673057178613 126.904 > 23 24 I 0.68667561710769 0.25483090980562 0.95326942821387 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.102998487607231 0.000000000000000 0.000000000000000 b 0.000000000000000 18.937881089999998 0.000000000000000 c -4.610285359640248 0.000000000000000 13.130458147998429 Atomic positions (fractional): *1 Nb 0.14158742171328 0.17299688608270 0.20096696560111 92.906 > 1 2 Nb 0.64158742171328 0.17299688608270 0.20096696560111 92.906 > 1 3 Nb 0.14158742171328 0.50633021941603 0.20096696560111 92.906 > 1 4 Nb 0.64158742171328 0.50633021941603 0.20096696560111 92.906 > 1 5 Nb 0.14158742171328 0.83966355274936 0.20096696560111 92.906 > 1 6 Nb 0.64158742171328 0.83966355274936 0.20096696560111 92.906 > 1 7 Nb 0.35841257828672 0.00633021941603 0.29903303439889 92.906 > 2 8 Nb 0.85841257828672 0.00633021941603 0.29903303439889 92.906 > 2 9 Nb 0.35841257828672 0.33966355274936 0.29903303439889 92.906 > 2 10 Nb 0.85841257828672 0.33966355274936 0.29903303439889 92.906 > 2 11 Nb 0.35841257828672 0.67299688608270 0.29903303439889 92.906 > 2 12 Nb 0.85841257828672 0.67299688608270 0.29903303439889 92.906 > 2 13 Nb 0.35841257828672 0.16033644725064 0.79903303439889 92.906 > 3 14 Nb 0.85841257828672 0.16033644725064 0.79903303439889 92.906 > 3 15 Nb 0.35841257828672 0.49366978058397 0.79903303439889 92.906 > 3 16 Nb 0.85841257828672 0.49366978058397 0.79903303439889 92.906 > 3 17 Nb 0.35841257828672 0.82700311391730 0.79903303439889 92.906 > 3 18 Nb 0.85841257828672 0.82700311391730 0.79903303439889 92.906 > 3 19 Nb 0.14158742171328 0.32700311391730 0.70096696560111 92.906 > 4 20 Nb 0.64158742171328 0.32700311391730 0.70096696560111 92.906 > 4 21 Nb 0.14158742171328 0.66033644725064 0.70096696560111 92.906 > 4 22 Nb 0.64158742171328 0.66033644725064 0.70096696560111 92.906 > 4 23 Nb 0.14158742171328 0.99366978058397 0.70096696560111 92.906 > 4 24 Nb 0.64158742171328 0.99366978058397 0.70096696560111 92.906 > 4 *25 I 0.24927654099903 0.08100473206240 0.16392333232338 126.904 > 5 26 I 0.74927654099903 0.08100473206240 0.16392333232338 126.904 > 5 27 I 0.24927654099903 0.41433806539573 0.16392333232338 126.904 > 5 28 I 0.74927654099903 0.41433806539573 0.16392333232338 126.904 > 5 29 I 0.24927654099903 0.74767139872907 0.16392333232338 126.904 > 5 30 I 0.74927654099903 0.74767139872907 0.16392333232338 126.904 > 5 31 I 0.25072345900097 0.24767139872907 0.33607666767662 126.904 > 6 32 I 0.75072345900097 0.24767139872907 0.33607666767662 126.904 > 6 33 I 0.25072345900097 0.58100473206240 0.33607666767662 126.904 > 6 34 I 0.75072345900097 0.58100473206240 0.33607666767662 126.904 > 6 35 I 0.25072345900097 0.91433806539573 0.33607666767662 126.904 > 6 36 I 0.75072345900097 0.91433806539573 0.33607666767662 126.904 > 6 37 I 0.25072345900097 0.25232860127093 0.83607666767662 126.904 > 7 38 I 0.75072345900097 0.25232860127093 0.83607666767662 126.904 > 7 39 I 0.25072345900097 0.58566193460427 0.83607666767662 126.904 > 7 40 I 0.75072345900097 0.58566193460427 0.83607666767662 126.904 > 7 41 I 0.25072345900097 0.91899526793760 0.83607666767662 126.904 > 7 42 I 0.75072345900097 0.91899526793760 0.83607666767662 126.904 > 7 43 I 0.24927654099903 0.08566193460427 0.66392333232338 126.904 > 8 44 I 0.74927654099903 0.08566193460427 0.66392333232338 126.904 > 8 45 I 0.24927654099903 0.41899526793760 0.66392333232338 126.904 > 8 46 I 0.74927654099903 0.41899526793760 0.66392333232338 126.904 > 8 47 I 0.24927654099903 0.75232860127093 0.66392333232338 126.904 > 8 48 I 0.74927654099903 0.75232860127093 0.66392333232338 126.904 > 8 *49 I 0.15277491590958 0.08631500091122 0.36006989996084 126.904 > 9 50 I 0.65277491590958 0.08631500091122 0.36006989996084 126.904 > 9 51 I 0.15277491590958 0.41964833424455 0.36006989996084 126.904 > 9 52 I 0.65277491590958 0.41964833424455 0.36006989996084 126.904 > 9 53 I 0.15277491590958 0.75298166757789 0.36006989996084 126.904 > 9 54 I 0.65277491590958 0.75298166757789 0.36006989996084 126.904 > 9 55 I 0.34722508409042 0.25298166757789 0.13993010003916 126.904 > 10 56 I 0.84722508409042 0.25298166757789 0.13993010003916 126.904 > 10 57 I 0.34722508409042 0.58631500091122 0.13993010003916 126.904 > 10 58 I 0.84722508409042 0.58631500091122 0.13993010003916 126.904 > 10 59 I 0.34722508409042 0.91964833424455 0.13993010003916 126.904 > 10 60 I 0.84722508409042 0.91964833424455 0.13993010003916 126.904 > 10 61 I 0.34722508409042 0.24701833242211 0.63993010003916 126.904 > 11 62 I 0.84722508409042 0.24701833242211 0.63993010003916 126.904 > 11 63 I 0.34722508409042 0.58035166575545 0.63993010003916 126.904 > 11 64 I 0.84722508409042 0.58035166575545 0.63993010003916 126.904 > 11 65 I 0.34722508409042 0.91368499908878 0.63993010003916 126.904 > 11 66 I 0.84722508409042 0.91368499908878 0.63993010003916 126.904 > 11 67 I 0.15277491590958 0.08035166575545 0.86006989996084 126.904 > 12 68 I 0.65277491590958 0.08035166575545 0.86006989996084 126.904 > 12 69 I 0.15277491590958 0.41368499908878 0.86006989996084 126.904 > 12 70 I 0.65277491590958 0.41368499908878 0.86006989996084 126.904 > 12 71 I 0.15277491590958 0.74701833242211 0.86006989996084 126.904 > 12 72 I 0.65277491590958 0.74701833242211 0.86006989996084 126.904 > 12 *73 I 0.05500007291697 0.08461550462138 0.07121314496506 126.904 > 13 74 I 0.55500007291697 0.08461550462138 0.07121314496506 126.904 > 13 75 I 0.05500007291697 0.41794883795472 0.07121314496506 126.904 > 13 76 I 0.55500007291697 0.41794883795472 0.07121314496506 126.904 > 13 77 I 0.05500007291697 0.75128217128805 0.07121314496506 126.904 > 13 78 I 0.55500007291697 0.75128217128805 0.07121314496506 126.904 > 13 79 I 0.44499992708303 0.25128217128805 0.42878685503494 126.904 > 14 80 I 0.94499992708303 0.25128217128805 0.42878685503494 126.904 > 14 81 I 0.44499992708303 0.58461550462138 0.42878685503494 126.904 > 14 82 I 0.94499992708303 0.58461550462138 0.42878685503494 126.904 > 14 83 I 0.44499992708303 0.91794883795472 0.42878685503494 126.904 > 14 84 I 0.94499992708303 0.91794883795472 0.42878685503494 126.904 > 14 85 I 0.44499992708303 0.24871782871195 0.92878685503494 126.904 > 15 86 I 0.94499992708303 0.24871782871195 0.92878685503494 126.904 > 15 87 I 0.44499992708303 0.58205116204528 0.92878685503494 126.904 > 15 88 I 0.94499992708303 0.58205116204528 0.92878685503494 126.904 > 15 89 I 0.44499992708303 0.91538449537862 0.92878685503494 126.904 > 15 90 I 0.94499992708303 0.91538449537862 0.92878685503494 126.904 > 15 91 I 0.05500007291697 0.08205116204528 0.57121314496506 126.904 > 16 92 I 0.55500007291697 0.08205116204528 0.57121314496506 126.904 > 16 93 I 0.05500007291697 0.41538449537862 0.57121314496506 126.904 > 16 94 I 0.55500007291697 0.41538449537862 0.57121314496506 126.904 > 16 95 I 0.05500007291697 0.74871782871195 0.57121314496506 126.904 > 16 96 I 0.55500007291697 0.74871782871195 0.57121314496506 126.904 > 16 *97 I 0.44764883468034 0.09113840035638 0.26596206543815 126.904 > 17 98 I 0.94764883468034 0.09113840035638 0.26596206543815 126.904 > 17 99 I 0.44764883468034 0.42447173368971 0.26596206543815 126.904 > 17 100 I 0.94764883468034 0.42447173368971 0.26596206543815 126.904 > 17 101 I 0.44764883468034 0.75780506702304 0.26596206543815 126.904 > 17 102 I 0.94764883468034 0.75780506702304 0.26596206543815 126.904 > 17 103 I 0.05235116531966 0.25780506702304 0.23403793456185 126.904 > 18 104 I 0.55235116531966 0.25780506702304 0.23403793456185 126.904 > 18 105 I 0.05235116531966 0.59113840035638 0.23403793456185 126.904 > 18 106 I 0.55235116531966 0.59113840035638 0.23403793456185 126.904 > 18 107 I 0.05235116531966 0.92447173368971 0.23403793456185 126.904 > 18 108 I 0.55235116531966 0.92447173368971 0.23403793456185 126.904 > 18 109 I 0.05235116531966 0.24219493297696 0.73403793456185 126.904 > 19 110 I 0.55235116531966 0.24219493297696 0.73403793456185 126.904 > 19 111 I 0.05235116531966 0.57552826631029 0.73403793456185 126.904 > 19 112 I 0.55235116531966 0.57552826631029 0.73403793456185 126.904 > 19 113 I 0.05235116531966 0.90886159964362 0.73403793456185 126.904 > 19 114 I 0.55235116531966 0.90886159964362 0.73403793456185 126.904 > 19 115 I 0.44764883468034 0.07552826631029 0.76596206543815 126.904 > 20 116 I 0.94764883468034 0.07552826631029 0.76596206543815 126.904 > 20 117 I 0.44764883468034 0.40886159964362 0.76596206543815 126.904 > 20 118 I 0.94764883468034 0.40886159964362 0.76596206543815 126.904 > 20 119 I 0.44764883468034 0.74219493297696 0.76596206543815 126.904 > 20 120 I 0.94764883468034 0.74219493297696 0.76596206543815 126.904 > 20 *121 I 0.34333780855384 0.08172303006479 0.45326942821387 126.904 > 21 122 I 0.84333780855384 0.08172303006479 0.45326942821387 126.904 > 21 123 I 0.34333780855384 0.41505636339813 0.45326942821387 126.904 > 21 124 I 0.84333780855384 0.41505636339813 0.45326942821387 126.904 > 21 125 I 0.34333780855384 0.74838969673146 0.45326942821387 126.904 > 21 126 I 0.84333780855384 0.74838969673146 0.45326942821387 126.904 > 21 127 I 0.15666219144616 0.24838969673146 0.04673057178613 126.904 > 22 128 I 0.65666219144616 0.24838969673146 0.04673057178613 126.904 > 22 129 I 0.15666219144616 0.58172303006479 0.04673057178613 126.904 > 22 130 I 0.65666219144616 0.58172303006479 0.04673057178613 126.904 > 22 131 I 0.15666219144616 0.91505636339813 0.04673057178613 126.904 > 22 132 I 0.65666219144616 0.91505636339813 0.04673057178613 126.904 > 22 133 I 0.15666219144616 0.25161030326854 0.54673057178613 126.904 > 23 134 I 0.65666219144616 0.25161030326854 0.54673057178613 126.904 > 23 135 I 0.15666219144616 0.58494363660187 0.54673057178613 126.904 > 23 136 I 0.65666219144616 0.58494363660187 0.54673057178613 126.904 > 23 137 I 0.15666219144616 0.91827696993521 0.54673057178613 126.904 > 23 138 I 0.65666219144616 0.91827696993521 0.54673057178613 126.904 > 23 139 I 0.34333780855384 0.08494363660187 0.95326942821387 126.904 > 24 140 I 0.84333780855384 0.08494363660187 0.95326942821387 126.904 > 24 141 I 0.34333780855384 0.41827696993521 0.95326942821387 126.904 > 24 142 I 0.84333780855384 0.41827696993521 0.95326942821387 126.904 > 24 143 I 0.34333780855384 0.75161030326854 0.95326942821387 126.904 > 24 144 I 0.84333780855384 0.75161030326854 0.95326942821387 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0265308 0.0000000 0.2615064 0.0000000 22.4217539 0.0000000 0.2615128 0.0000000 9.7139152 -------------------------- Born effective charges -------------------------- 1 Nb 6.0322468 1.2116469 0.2559751 -0.0736459 10.8060073 1.0943081 0.3201139 -0.0526696 5.3343666 2 Nb 6.0322468 -1.2116469 0.2559751 0.0736459 10.8060073 -1.0943081 0.3201139 0.0526696 5.3343666 3 Nb 6.0322468 1.2116469 0.2559751 -0.0736459 10.8060073 1.0943081 0.3201139 -0.0526696 5.3343666 4 Nb 6.0322468 -1.2116469 0.2559751 0.0736459 10.8060073 -1.0943081 0.3201139 0.0526696 5.3343666 5 I -1.9420894 1.1038138 -0.8241724 2.2333043 -3.1311012 1.0612819 -0.5298220 0.5067126 -0.8685897 6 I -1.9420894 -1.1038138 -0.8241724 -2.2333043 -3.1311012 -1.0612819 -0.5298220 -0.5067126 -0.8685897 7 I -1.9420894 1.1038138 -0.8241724 2.2333043 -3.1311012 1.0612819 -0.5298220 0.5067126 -0.8685897 8 I -1.9420894 -1.1038138 -0.8241724 -2.2333043 -3.1311012 -1.0612819 -0.5298220 -0.5067126 -0.8685897 9 I -0.5963465 -0.4874710 0.3729164 -0.8195695 -2.2840209 1.7756349 0.4502679 0.8550101 -1.7374948 10 I -0.5963465 0.4874710 0.3729164 0.8195695 -2.2840209 -1.7756349 0.4502679 -0.8550101 -1.7374948 11 I -0.5963465 -0.4874710 0.3729164 -0.8195695 -2.2840209 1.7756349 0.4502679 0.8550101 -1.7374948 12 I -0.5963465 0.4874710 0.3729164 0.8195695 -2.2840209 -1.7756349 0.4502679 -0.8550101 -1.7374948 13 I -1.0548221 -1.1601008 -1.0167379 -1.0958203 -2.3235962 -1.8524424 -0.7161495 -1.0228977 -1.3284121 14 I -1.0548221 1.1601008 -1.0167379 1.0958203 -2.3235962 1.8524424 -0.7161495 1.0228977 -1.3284121 15 I -1.0548221 -1.1601008 -1.0167379 -1.0958203 -2.3235962 -1.8524424 -0.7161495 -1.0228977 -1.3284121 16 I -1.0548221 1.1601008 -1.0167379 1.0958203 -2.3235962 1.8524424 -0.7161495 1.0228977 -1.3284121 17 I -1.7741874 -1.1398938 0.4335512 -2.1894538 -1.6713601 0.6363289 0.1691124 0.1103222 0.0760634 18 I -1.7741874 1.1398938 0.4335512 2.1894538 -1.6713601 -0.6363289 0.1691124 -0.1103222 0.0760634 19 I -1.7741874 -1.1398938 0.4335512 -2.1894538 -1.6713601 0.6363289 0.1691124 0.1103222 0.0760634 20 I -1.7741874 1.1398938 0.4335512 2.1894538 -1.6713601 -0.6363289 0.1691124 -0.1103222 0.0760634 21 I -0.6648014 0.5432479 0.7784676 0.3758839 -1.3959290 -1.8072663 0.3064773 -0.6065714 -1.4759334 22 I -0.6648014 -0.5432479 0.7784676 -0.3758839 -1.3959290 1.8072663 0.3064773 0.6065714 -1.4759334 23 I -0.6648014 0.5432479 0.7784676 0.3758839 -1.3959290 -1.8072663 0.3064773 -0.6065714 -1.4759334 24 I -0.6648014 -0.5432479 0.7784676 -0.3758839 -1.3959290 1.8072663 0.3064773 0.6065714 -1.4759334 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.378 Solver_block: 200 / 720 - Time: 1.246 Solver_block: 300 / 720 - Time: 1.249 Solver_block: 400 / 720 - Time: 1.238 Solver_block: 500 / 720 - Time: 1.249 Solver_block: 600 / 720 - Time: 1.240 Solver_block: 700 / 720 - Time: 1.243 Solver_block: 720 / 720 - Time: 0.363 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.424 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) 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 09:12:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:12:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.551499243803615 0.000000000000000 0.000000000000000 b 0.000000000000000 6.312627029999999 0.000000000000000 c -4.610285359640248 0.000000000000000 13.130458147998429 Atomic positions (fractional): 1 Nb 0.28317484342656 0.51899065824809 0.20096696560111 92.906 2 Nb 0.71682515657344 0.01899065824809 0.29903303439889 92.906 3 Nb 0.71682515657344 0.48100934175191 0.79903303439889 92.906 4 Nb 0.28317484342656 0.98100934175191 0.70096696560111 92.906 5 I 0.49855308199805 0.24301419618720 0.16392333232338 126.904 6 I 0.50144691800195 0.74301419618720 0.33607666767662 126.904 7 I 0.50144691800195 0.75698580381280 0.83607666767662 126.904 8 I 0.49855308199805 0.25698580381280 0.66392333232338 126.904 9 I 0.30554983181916 0.25894500273366 0.36006989996084 126.904 10 I 0.69445016818084 0.75894500273366 0.13993010003916 126.904 11 I 0.69445016818084 0.74105499726634 0.63993010003916 126.904 12 I 0.30554983181916 0.24105499726634 0.86006989996084 126.904 13 I 0.11000014583393 0.25384651386415 0.07121314496506 126.904 14 I 0.88999985416606 0.75384651386415 0.42878685503494 126.904 15 I 0.88999985416606 0.74615348613585 0.92878685503494 126.904 16 I 0.11000014583393 0.24615348613585 0.57121314496506 126.904 17 I 0.89529766936068 0.27341520106913 0.26596206543815 126.904 18 I 0.10470233063932 0.77341520106913 0.23403793456185 126.904 19 I 0.10470233063932 0.72658479893087 0.73403793456185 126.904 20 I 0.89529766936068 0.22658479893087 0.76596206543815 126.904 21 I 0.68667561710769 0.24516909019438 0.45326942821387 126.904 22 I 0.31332438289231 0.74516909019438 0.04673057178613 126.904 23 I 0.31332438289231 0.75483090980562 0.54673057178613 126.904 24 I 0.68667561710769 0.25483090980562 0.95326942821387 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.102998487607231 0.000000000000000 0.000000000000000 b 0.000000000000000 18.937881089999998 0.000000000000000 c -4.610285359640248 0.000000000000000 13.130458147998429 Atomic positions (fractional): 1 Nb 0.14158742171328 0.17299688608270 0.20096696560111 92.906 > 1 2 Nb 0.64158742171328 0.17299688608270 0.20096696560111 92.906 > 1 3 Nb 0.14158742171328 0.50633021941603 0.20096696560111 92.906 > 1 4 Nb 0.64158742171328 0.50633021941603 0.20096696560111 92.906 > 1 5 Nb 0.14158742171328 0.83966355274936 0.20096696560111 92.906 > 1 6 Nb 0.64158742171328 0.83966355274936 0.20096696560111 92.906 > 1 7 Nb 0.35841257828672 0.00633021941603 0.29903303439889 92.906 > 7 8 Nb 0.85841257828672 0.00633021941603 0.29903303439889 92.906 > 7 9 Nb 0.35841257828672 0.33966355274936 0.29903303439889 92.906 > 7 10 Nb 0.85841257828672 0.33966355274936 0.29903303439889 92.906 > 7 11 Nb 0.35841257828672 0.67299688608270 0.29903303439889 92.906 > 7 12 Nb 0.85841257828672 0.67299688608270 0.29903303439889 92.906 > 7 13 Nb 0.35841257828672 0.16033644725064 0.79903303439889 92.906 > 13 14 Nb 0.85841257828672 0.16033644725064 0.79903303439889 92.906 > 13 15 Nb 0.35841257828672 0.49366978058397 0.79903303439889 92.906 > 13 16 Nb 0.85841257828672 0.49366978058397 0.79903303439889 92.906 > 13 17 Nb 0.35841257828672 0.82700311391730 0.79903303439889 92.906 > 13 18 Nb 0.85841257828672 0.82700311391730 0.79903303439889 92.906 > 13 19 Nb 0.14158742171328 0.32700311391730 0.70096696560111 92.906 > 19 20 Nb 0.64158742171328 0.32700311391730 0.70096696560111 92.906 > 19 21 Nb 0.14158742171328 0.66033644725064 0.70096696560111 92.906 > 19 22 Nb 0.64158742171328 0.66033644725064 0.70096696560111 92.906 > 19 23 Nb 0.14158742171328 0.99366978058397 0.70096696560111 92.906 > 19 24 Nb 0.64158742171328 0.99366978058397 0.70096696560111 92.906 > 19 25 I 0.24927654099903 0.08100473206240 0.16392333232338 126.904 > 25 26 I 0.74927654099903 0.08100473206240 0.16392333232338 126.904 > 25 27 I 0.24927654099903 0.41433806539573 0.16392333232338 126.904 > 25 28 I 0.74927654099903 0.41433806539573 0.16392333232338 126.904 > 25 29 I 0.24927654099903 0.74767139872907 0.16392333232338 126.904 > 25 30 I 0.74927654099903 0.74767139872907 0.16392333232338 126.904 > 25 31 I 0.25072345900097 0.24767139872907 0.33607666767662 126.904 > 31 32 I 0.75072345900097 0.24767139872907 0.33607666767662 126.904 > 31 33 I 0.25072345900097 0.58100473206240 0.33607666767662 126.904 > 31 34 I 0.75072345900097 0.58100473206240 0.33607666767662 126.904 > 31 35 I 0.25072345900097 0.91433806539573 0.33607666767662 126.904 > 31 36 I 0.75072345900097 0.91433806539573 0.33607666767662 126.904 > 31 37 I 0.25072345900097 0.25232860127093 0.83607666767662 126.904 > 37 38 I 0.75072345900097 0.25232860127093 0.83607666767662 126.904 > 37 39 I 0.25072345900097 0.58566193460427 0.83607666767662 126.904 > 37 40 I 0.75072345900097 0.58566193460427 0.83607666767662 126.904 > 37 41 I 0.25072345900097 0.91899526793760 0.83607666767662 126.904 > 37 42 I 0.75072345900097 0.91899526793760 0.83607666767662 126.904 > 37 43 I 0.24927654099903 0.08566193460427 0.66392333232338 126.904 > 43 44 I 0.74927654099903 0.08566193460427 0.66392333232338 126.904 > 43 45 I 0.24927654099903 0.41899526793760 0.66392333232338 126.904 > 43 46 I 0.74927654099903 0.41899526793760 0.66392333232338 126.904 > 43 47 I 0.24927654099903 0.75232860127093 0.66392333232338 126.904 > 43 48 I 0.74927654099903 0.75232860127093 0.66392333232338 126.904 > 43 49 I 0.15277491590958 0.08631500091122 0.36006989996084 126.904 > 49 50 I 0.65277491590958 0.08631500091122 0.36006989996084 126.904 > 49 51 I 0.15277491590958 0.41964833424455 0.36006989996084 126.904 > 49 52 I 0.65277491590958 0.41964833424455 0.36006989996084 126.904 > 49 53 I 0.15277491590958 0.75298166757789 0.36006989996084 126.904 > 49 54 I 0.65277491590958 0.75298166757789 0.36006989996084 126.904 > 49 55 I 0.34722508409042 0.25298166757789 0.13993010003916 126.904 > 55 56 I 0.84722508409042 0.25298166757789 0.13993010003916 126.904 > 55 57 I 0.34722508409042 0.58631500091122 0.13993010003916 126.904 > 55 58 I 0.84722508409042 0.58631500091122 0.13993010003916 126.904 > 55 59 I 0.34722508409042 0.91964833424455 0.13993010003916 126.904 > 55 60 I 0.84722508409042 0.91964833424455 0.13993010003916 126.904 > 55 61 I 0.34722508409042 0.24701833242211 0.63993010003916 126.904 > 61 62 I 0.84722508409042 0.24701833242211 0.63993010003916 126.904 > 61 63 I 0.34722508409042 0.58035166575545 0.63993010003916 126.904 > 61 64 I 0.84722508409042 0.58035166575545 0.63993010003916 126.904 > 61 65 I 0.34722508409042 0.91368499908878 0.63993010003916 126.904 > 61 66 I 0.84722508409042 0.91368499908878 0.63993010003916 126.904 > 61 67 I 0.15277491590958 0.08035166575545 0.86006989996084 126.904 > 67 68 I 0.65277491590958 0.08035166575545 0.86006989996084 126.904 > 67 69 I 0.15277491590958 0.41368499908878 0.86006989996084 126.904 > 67 70 I 0.65277491590958 0.41368499908878 0.86006989996084 126.904 > 67 71 I 0.15277491590958 0.74701833242211 0.86006989996084 126.904 > 67 72 I 0.65277491590958 0.74701833242211 0.86006989996084 126.904 > 67 73 I 0.05500007291697 0.08461550462138 0.07121314496506 126.904 > 73 74 I 0.55500007291697 0.08461550462138 0.07121314496506 126.904 > 73 75 I 0.05500007291697 0.41794883795472 0.07121314496506 126.904 > 73 76 I 0.55500007291697 0.41794883795472 0.07121314496506 126.904 > 73 77 I 0.05500007291697 0.75128217128805 0.07121314496506 126.904 > 73 78 I 0.55500007291697 0.75128217128805 0.07121314496506 126.904 > 73 79 I 0.44499992708303 0.25128217128805 0.42878685503494 126.904 > 79 80 I 0.94499992708303 0.25128217128805 0.42878685503494 126.904 > 79 81 I 0.44499992708303 0.58461550462138 0.42878685503494 126.904 > 79 82 I 0.94499992708303 0.58461550462138 0.42878685503494 126.904 > 79 83 I 0.44499992708303 0.91794883795472 0.42878685503494 126.904 > 79 84 I 0.94499992708303 0.91794883795472 0.42878685503494 126.904 > 79 85 I 0.44499992708303 0.24871782871195 0.92878685503494 126.904 > 85 86 I 0.94499992708303 0.24871782871195 0.92878685503494 126.904 > 85 87 I 0.44499992708303 0.58205116204528 0.92878685503494 126.904 > 85 88 I 0.94499992708303 0.58205116204528 0.92878685503494 126.904 > 85 89 I 0.44499992708303 0.91538449537862 0.92878685503494 126.904 > 85 90 I 0.94499992708303 0.91538449537862 0.92878685503494 126.904 > 85 91 I 0.05500007291697 0.08205116204528 0.57121314496506 126.904 > 91 92 I 0.55500007291697 0.08205116204528 0.57121314496506 126.904 > 91 93 I 0.05500007291697 0.41538449537862 0.57121314496506 126.904 > 91 94 I 0.55500007291697 0.41538449537862 0.57121314496506 126.904 > 91 95 I 0.05500007291697 0.74871782871195 0.57121314496506 126.904 > 91 96 I 0.55500007291697 0.74871782871195 0.57121314496506 126.904 > 91 97 I 0.44764883468034 0.09113840035638 0.26596206543815 126.904 > 97 98 I 0.94764883468034 0.09113840035638 0.26596206543815 126.904 > 97 99 I 0.44764883468034 0.42447173368971 0.26596206543815 126.904 > 97 100 I 0.94764883468034 0.42447173368971 0.26596206543815 126.904 > 97 101 I 0.44764883468034 0.75780506702304 0.26596206543815 126.904 > 97 102 I 0.94764883468034 0.75780506702304 0.26596206543815 126.904 > 97 103 I 0.05235116531966 0.25780506702304 0.23403793456185 126.904 > 103 104 I 0.55235116531966 0.25780506702304 0.23403793456185 126.904 > 103 105 I 0.05235116531966 0.59113840035638 0.23403793456185 126.904 > 103 106 I 0.55235116531966 0.59113840035638 0.23403793456185 126.904 > 103 107 I 0.05235116531966 0.92447173368971 0.23403793456185 126.904 > 103 108 I 0.55235116531966 0.92447173368971 0.23403793456185 126.904 > 103 109 I 0.05235116531966 0.24219493297696 0.73403793456185 126.904 > 109 110 I 0.55235116531966 0.24219493297696 0.73403793456185 126.904 > 109 111 I 0.05235116531966 0.57552826631029 0.73403793456185 126.904 > 109 112 I 0.55235116531966 0.57552826631029 0.73403793456185 126.904 > 109 113 I 0.05235116531966 0.90886159964362 0.73403793456185 126.904 > 109 114 I 0.55235116531966 0.90886159964362 0.73403793456185 126.904 > 109 115 I 0.44764883468034 0.07552826631029 0.76596206543815 126.904 > 115 116 I 0.94764883468034 0.07552826631029 0.76596206543815 126.904 > 115 117 I 0.44764883468034 0.40886159964362 0.76596206543815 126.904 > 115 118 I 0.94764883468034 0.40886159964362 0.76596206543815 126.904 > 115 119 I 0.44764883468034 0.74219493297696 0.76596206543815 126.904 > 115 120 I 0.94764883468034 0.74219493297696 0.76596206543815 126.904 > 115 121 I 0.34333780855384 0.08172303006479 0.45326942821387 126.904 > 121 122 I 0.84333780855384 0.08172303006479 0.45326942821387 126.904 > 121 123 I 0.34333780855384 0.41505636339813 0.45326942821387 126.904 > 121 124 I 0.84333780855384 0.41505636339813 0.45326942821387 126.904 > 121 125 I 0.34333780855384 0.74838969673146 0.45326942821387 126.904 > 121 126 I 0.84333780855384 0.74838969673146 0.45326942821387 126.904 > 121 127 I 0.15666219144616 0.24838969673146 0.04673057178613 126.904 > 127 128 I 0.65666219144616 0.24838969673146 0.04673057178613 126.904 > 127 129 I 0.15666219144616 0.58172303006479 0.04673057178613 126.904 > 127 130 I 0.65666219144616 0.58172303006479 0.04673057178613 126.904 > 127 131 I 0.15666219144616 0.91505636339813 0.04673057178613 126.904 > 127 132 I 0.65666219144616 0.91505636339813 0.04673057178613 126.904 > 127 133 I 0.15666219144616 0.25161030326854 0.54673057178613 126.904 > 133 134 I 0.65666219144616 0.25161030326854 0.54673057178613 126.904 > 133 135 I 0.15666219144616 0.58494363660187 0.54673057178613 126.904 > 133 136 I 0.65666219144616 0.58494363660187 0.54673057178613 126.904 > 133 137 I 0.15666219144616 0.91827696993521 0.54673057178613 126.904 > 133 138 I 0.65666219144616 0.91827696993521 0.54673057178613 126.904 > 133 139 I 0.34333780855384 0.08494363660187 0.95326942821387 126.904 > 139 140 I 0.84333780855384 0.08494363660187 0.95326942821387 126.904 > 139 141 I 0.34333780855384 0.41827696993521 0.95326942821387 126.904 > 139 142 I 0.84333780855384 0.41827696993521 0.95326942821387 126.904 > 139 143 I 0.34333780855384 0.75161030326854 0.95326942821387 126.904 > 139 144 I 0.84333780855384 0.75161030326854 0.95326942821387 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0265308 0.0000000 0.2615064 0.0000000 22.4217539 0.0000000 0.2615128 0.0000000 9.7139152 -------------------------- Born effective charges -------------------------- 1 Nb 6.0322468 1.2116469 0.2559751 -0.0736459 10.8060073 1.0943081 0.3201139 -0.0526696 5.3343666 2 Nb 6.0322468 -1.2116469 0.2559751 0.0736459 10.8060073 -1.0943081 0.3201139 0.0526696 5.3343666 3 Nb 6.0322468 1.2116469 0.2559751 -0.0736459 10.8060073 1.0943081 0.3201139 -0.0526696 5.3343666 4 Nb 6.0322468 -1.2116469 0.2559751 0.0736459 10.8060073 -1.0943081 0.3201139 0.0526696 5.3343666 5 I -1.9420894 1.1038138 -0.8241724 2.2333043 -3.1311012 1.0612819 -0.5298220 0.5067126 -0.8685897 6 I -1.9420894 -1.1038138 -0.8241724 -2.2333043 -3.1311012 -1.0612819 -0.5298220 -0.5067126 -0.8685897 7 I -1.9420894 1.1038138 -0.8241724 2.2333043 -3.1311012 1.0612819 -0.5298220 0.5067126 -0.8685897 8 I -1.9420894 -1.1038138 -0.8241724 -2.2333043 -3.1311012 -1.0612819 -0.5298220 -0.5067126 -0.8685897 9 I -0.5963465 -0.4874710 0.3729164 -0.8195695 -2.2840209 1.7756349 0.4502679 0.8550101 -1.7374948 10 I -0.5963465 0.4874710 0.3729164 0.8195695 -2.2840209 -1.7756349 0.4502679 -0.8550101 -1.7374948 11 I -0.5963465 -0.4874710 0.3729164 -0.8195695 -2.2840209 1.7756349 0.4502679 0.8550101 -1.7374948 12 I -0.5963465 0.4874710 0.3729164 0.8195695 -2.2840209 -1.7756349 0.4502679 -0.8550101 -1.7374948 13 I -1.0548221 -1.1601008 -1.0167379 -1.0958203 -2.3235962 -1.8524424 -0.7161495 -1.0228977 -1.3284121 14 I -1.0548221 1.1601008 -1.0167379 1.0958203 -2.3235962 1.8524424 -0.7161495 1.0228977 -1.3284121 15 I -1.0548221 -1.1601008 -1.0167379 -1.0958203 -2.3235962 -1.8524424 -0.7161495 -1.0228977 -1.3284121 16 I -1.0548221 1.1601008 -1.0167379 1.0958203 -2.3235962 1.8524424 -0.7161495 1.0228977 -1.3284121 17 I -1.7741874 -1.1398938 0.4335512 -2.1894538 -1.6713601 0.6363289 0.1691124 0.1103222 0.0760634 18 I -1.7741874 1.1398938 0.4335512 2.1894538 -1.6713601 -0.6363289 0.1691124 -0.1103222 0.0760634 19 I -1.7741874 -1.1398938 0.4335512 -2.1894538 -1.6713601 0.6363289 0.1691124 0.1103222 0.0760634 20 I -1.7741874 1.1398938 0.4335512 2.1894538 -1.6713601 -0.6363289 0.1691124 -0.1103222 0.0760634 21 I -0.6648014 0.5432479 0.7784676 0.3758839 -1.3959290 -1.8072663 0.3064773 -0.6065714 -1.4759334 22 I -0.6648014 -0.5432479 0.7784676 -0.3758839 -1.3959290 1.8072663 0.3064773 0.6065714 -1.4759334 23 I -0.6648014 0.5432479 0.7784676 0.3758839 -1.3959290 -1.8072663 0.3064773 -0.6065714 -1.4759334 24 I -0.6648014 -0.5432479 0.7784676 -0.3758839 -1.3959290 1.8072663 0.3064773 0.6065714 -1.4759334 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 09:12:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:12:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.551499243803615 0.000000000000000 0.000000000000000 b 0.000000000000000 6.312627029999999 0.000000000000000 c -4.610285359640248 0.000000000000000 13.130458147998429 Atomic positions (fractional): 1 Nb 0.28317484342656 0.51899065824809 0.20096696560111 92.906 2 Nb 0.71682515657344 0.01899065824809 0.29903303439889 92.906 3 Nb 0.71682515657344 0.48100934175191 0.79903303439889 92.906 4 Nb 0.28317484342656 0.98100934175191 0.70096696560111 92.906 5 I 0.49855308199805 0.24301419618720 0.16392333232338 126.904 6 I 0.50144691800195 0.74301419618720 0.33607666767662 126.904 7 I 0.50144691800195 0.75698580381280 0.83607666767662 126.904 8 I 0.49855308199805 0.25698580381280 0.66392333232338 126.904 9 I 0.30554983181916 0.25894500273366 0.36006989996084 126.904 10 I 0.69445016818084 0.75894500273366 0.13993010003916 126.904 11 I 0.69445016818084 0.74105499726634 0.63993010003916 126.904 12 I 0.30554983181916 0.24105499726634 0.86006989996084 126.904 13 I 0.11000014583393 0.25384651386415 0.07121314496506 126.904 14 I 0.88999985416606 0.75384651386415 0.42878685503494 126.904 15 I 0.88999985416606 0.74615348613585 0.92878685503494 126.904 16 I 0.11000014583393 0.24615348613585 0.57121314496506 126.904 17 I 0.89529766936068 0.27341520106913 0.26596206543815 126.904 18 I 0.10470233063932 0.77341520106913 0.23403793456185 126.904 19 I 0.10470233063932 0.72658479893087 0.73403793456185 126.904 20 I 0.89529766936068 0.22658479893087 0.76596206543815 126.904 21 I 0.68667561710769 0.24516909019438 0.45326942821387 126.904 22 I 0.31332438289231 0.74516909019438 0.04673057178613 126.904 23 I 0.31332438289231 0.75483090980562 0.54673057178613 126.904 24 I 0.68667561710769 0.25483090980562 0.95326942821387 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.102998487607231 0.000000000000000 0.000000000000000 b 0.000000000000000 18.937881089999998 0.000000000000000 c -4.610285359640248 0.000000000000000 13.130458147998429 Atomic positions (fractional): 1 Nb 0.14158742171328 0.17299688608270 0.20096696560111 92.906 > 1 2 Nb 0.64158742171328 0.17299688608270 0.20096696560111 92.906 > 1 3 Nb 0.14158742171328 0.50633021941603 0.20096696560111 92.906 > 1 4 Nb 0.64158742171328 0.50633021941603 0.20096696560111 92.906 > 1 5 Nb 0.14158742171328 0.83966355274936 0.20096696560111 92.906 > 1 6 Nb 0.64158742171328 0.83966355274936 0.20096696560111 92.906 > 1 7 Nb 0.35841257828672 0.00633021941603 0.29903303439889 92.906 > 7 8 Nb 0.85841257828672 0.00633021941603 0.29903303439889 92.906 > 7 9 Nb 0.35841257828672 0.33966355274936 0.29903303439889 92.906 > 7 10 Nb 0.85841257828672 0.33966355274936 0.29903303439889 92.906 > 7 11 Nb 0.35841257828672 0.67299688608270 0.29903303439889 92.906 > 7 12 Nb 0.85841257828672 0.67299688608270 0.29903303439889 92.906 > 7 13 Nb 0.35841257828672 0.16033644725064 0.79903303439889 92.906 > 13 14 Nb 0.85841257828672 0.16033644725064 0.79903303439889 92.906 > 13 15 Nb 0.35841257828672 0.49366978058397 0.79903303439889 92.906 > 13 16 Nb 0.85841257828672 0.49366978058397 0.79903303439889 92.906 > 13 17 Nb 0.35841257828672 0.82700311391730 0.79903303439889 92.906 > 13 18 Nb 0.85841257828672 0.82700311391730 0.79903303439889 92.906 > 13 19 Nb 0.14158742171328 0.32700311391730 0.70096696560111 92.906 > 19 20 Nb 0.64158742171328 0.32700311391730 0.70096696560111 92.906 > 19 21 Nb 0.14158742171328 0.66033644725064 0.70096696560111 92.906 > 19 22 Nb 0.64158742171328 0.66033644725064 0.70096696560111 92.906 > 19 23 Nb 0.14158742171328 0.99366978058397 0.70096696560111 92.906 > 19 24 Nb 0.64158742171328 0.99366978058397 0.70096696560111 92.906 > 19 25 I 0.24927654099903 0.08100473206240 0.16392333232338 126.904 > 25 26 I 0.74927654099903 0.08100473206240 0.16392333232338 126.904 > 25 27 I 0.24927654099903 0.41433806539573 0.16392333232338 126.904 > 25 28 I 0.74927654099903 0.41433806539573 0.16392333232338 126.904 > 25 29 I 0.24927654099903 0.74767139872907 0.16392333232338 126.904 > 25 30 I 0.74927654099903 0.74767139872907 0.16392333232338 126.904 > 25 31 I 0.25072345900097 0.24767139872907 0.33607666767662 126.904 > 31 32 I 0.75072345900097 0.24767139872907 0.33607666767662 126.904 > 31 33 I 0.25072345900097 0.58100473206240 0.33607666767662 126.904 > 31 34 I 0.75072345900097 0.58100473206240 0.33607666767662 126.904 > 31 35 I 0.25072345900097 0.91433806539573 0.33607666767662 126.904 > 31 36 I 0.75072345900097 0.91433806539573 0.33607666767662 126.904 > 31 37 I 0.25072345900097 0.25232860127093 0.83607666767662 126.904 > 37 38 I 0.75072345900097 0.25232860127093 0.83607666767662 126.904 > 37 39 I 0.25072345900097 0.58566193460427 0.83607666767662 126.904 > 37 40 I 0.75072345900097 0.58566193460427 0.83607666767662 126.904 > 37 41 I 0.25072345900097 0.91899526793760 0.83607666767662 126.904 > 37 42 I 0.75072345900097 0.91899526793760 0.83607666767662 126.904 > 37 43 I 0.24927654099903 0.08566193460427 0.66392333232338 126.904 > 43 44 I 0.74927654099903 0.08566193460427 0.66392333232338 126.904 > 43 45 I 0.24927654099903 0.41899526793760 0.66392333232338 126.904 > 43 46 I 0.74927654099903 0.41899526793760 0.66392333232338 126.904 > 43 47 I 0.24927654099903 0.75232860127093 0.66392333232338 126.904 > 43 48 I 0.74927654099903 0.75232860127093 0.66392333232338 126.904 > 43 49 I 0.15277491590958 0.08631500091122 0.36006989996084 126.904 > 49 50 I 0.65277491590958 0.08631500091122 0.36006989996084 126.904 > 49 51 I 0.15277491590958 0.41964833424455 0.36006989996084 126.904 > 49 52 I 0.65277491590958 0.41964833424455 0.36006989996084 126.904 > 49 53 I 0.15277491590958 0.75298166757789 0.36006989996084 126.904 > 49 54 I 0.65277491590958 0.75298166757789 0.36006989996084 126.904 > 49 55 I 0.34722508409042 0.25298166757789 0.13993010003916 126.904 > 55 56 I 0.84722508409042 0.25298166757789 0.13993010003916 126.904 > 55 57 I 0.34722508409042 0.58631500091122 0.13993010003916 126.904 > 55 58 I 0.84722508409042 0.58631500091122 0.13993010003916 126.904 > 55 59 I 0.34722508409042 0.91964833424455 0.13993010003916 126.904 > 55 60 I 0.84722508409042 0.91964833424455 0.13993010003916 126.904 > 55 61 I 0.34722508409042 0.24701833242211 0.63993010003916 126.904 > 61 62 I 0.84722508409042 0.24701833242211 0.63993010003916 126.904 > 61 63 I 0.34722508409042 0.58035166575545 0.63993010003916 126.904 > 61 64 I 0.84722508409042 0.58035166575545 0.63993010003916 126.904 > 61 65 I 0.34722508409042 0.91368499908878 0.63993010003916 126.904 > 61 66 I 0.84722508409042 0.91368499908878 0.63993010003916 126.904 > 61 67 I 0.15277491590958 0.08035166575545 0.86006989996084 126.904 > 67 68 I 0.65277491590958 0.08035166575545 0.86006989996084 126.904 > 67 69 I 0.15277491590958 0.41368499908878 0.86006989996084 126.904 > 67 70 I 0.65277491590958 0.41368499908878 0.86006989996084 126.904 > 67 71 I 0.15277491590958 0.74701833242211 0.86006989996084 126.904 > 67 72 I 0.65277491590958 0.74701833242211 0.86006989996084 126.904 > 67 73 I 0.05500007291697 0.08461550462138 0.07121314496506 126.904 > 73 74 I 0.55500007291697 0.08461550462138 0.07121314496506 126.904 > 73 75 I 0.05500007291697 0.41794883795472 0.07121314496506 126.904 > 73 76 I 0.55500007291697 0.41794883795472 0.07121314496506 126.904 > 73 77 I 0.05500007291697 0.75128217128805 0.07121314496506 126.904 > 73 78 I 0.55500007291697 0.75128217128805 0.07121314496506 126.904 > 73 79 I 0.44499992708303 0.25128217128805 0.42878685503494 126.904 > 79 80 I 0.94499992708303 0.25128217128805 0.42878685503494 126.904 > 79 81 I 0.44499992708303 0.58461550462138 0.42878685503494 126.904 > 79 82 I 0.94499992708303 0.58461550462138 0.42878685503494 126.904 > 79 83 I 0.44499992708303 0.91794883795472 0.42878685503494 126.904 > 79 84 I 0.94499992708303 0.91794883795472 0.42878685503494 126.904 > 79 85 I 0.44499992708303 0.24871782871195 0.92878685503494 126.904 > 85 86 I 0.94499992708303 0.24871782871195 0.92878685503494 126.904 > 85 87 I 0.44499992708303 0.58205116204528 0.92878685503494 126.904 > 85 88 I 0.94499992708303 0.58205116204528 0.92878685503494 126.904 > 85 89 I 0.44499992708303 0.91538449537862 0.92878685503494 126.904 > 85 90 I 0.94499992708303 0.91538449537862 0.92878685503494 126.904 > 85 91 I 0.05500007291697 0.08205116204528 0.57121314496506 126.904 > 91 92 I 0.55500007291697 0.08205116204528 0.57121314496506 126.904 > 91 93 I 0.05500007291697 0.41538449537862 0.57121314496506 126.904 > 91 94 I 0.55500007291697 0.41538449537862 0.57121314496506 126.904 > 91 95 I 0.05500007291697 0.74871782871195 0.57121314496506 126.904 > 91 96 I 0.55500007291697 0.74871782871195 0.57121314496506 126.904 > 91 97 I 0.44764883468034 0.09113840035638 0.26596206543815 126.904 > 97 98 I 0.94764883468034 0.09113840035638 0.26596206543815 126.904 > 97 99 I 0.44764883468034 0.42447173368971 0.26596206543815 126.904 > 97 100 I 0.94764883468034 0.42447173368971 0.26596206543815 126.904 > 97 101 I 0.44764883468034 0.75780506702304 0.26596206543815 126.904 > 97 102 I 0.94764883468034 0.75780506702304 0.26596206543815 126.904 > 97 103 I 0.05235116531966 0.25780506702304 0.23403793456185 126.904 > 103 104 I 0.55235116531966 0.25780506702304 0.23403793456185 126.904 > 103 105 I 0.05235116531966 0.59113840035638 0.23403793456185 126.904 > 103 106 I 0.55235116531966 0.59113840035638 0.23403793456185 126.904 > 103 107 I 0.05235116531966 0.92447173368971 0.23403793456185 126.904 > 103 108 I 0.55235116531966 0.92447173368971 0.23403793456185 126.904 > 103 109 I 0.05235116531966 0.24219493297696 0.73403793456185 126.904 > 109 110 I 0.55235116531966 0.24219493297696 0.73403793456185 126.904 > 109 111 I 0.05235116531966 0.57552826631029 0.73403793456185 126.904 > 109 112 I 0.55235116531966 0.57552826631029 0.73403793456185 126.904 > 109 113 I 0.05235116531966 0.90886159964362 0.73403793456185 126.904 > 109 114 I 0.55235116531966 0.90886159964362 0.73403793456185 126.904 > 109 115 I 0.44764883468034 0.07552826631029 0.76596206543815 126.904 > 115 116 I 0.94764883468034 0.07552826631029 0.76596206543815 126.904 > 115 117 I 0.44764883468034 0.40886159964362 0.76596206543815 126.904 > 115 118 I 0.94764883468034 0.40886159964362 0.76596206543815 126.904 > 115 119 I 0.44764883468034 0.74219493297696 0.76596206543815 126.904 > 115 120 I 0.94764883468034 0.74219493297696 0.76596206543815 126.904 > 115 121 I 0.34333780855384 0.08172303006479 0.45326942821387 126.904 > 121 122 I 0.84333780855384 0.08172303006479 0.45326942821387 126.904 > 121 123 I 0.34333780855384 0.41505636339813 0.45326942821387 126.904 > 121 124 I 0.84333780855384 0.41505636339813 0.45326942821387 126.904 > 121 125 I 0.34333780855384 0.74838969673146 0.45326942821387 126.904 > 121 126 I 0.84333780855384 0.74838969673146 0.45326942821387 126.904 > 121 127 I 0.15666219144616 0.24838969673146 0.04673057178613 126.904 > 127 128 I 0.65666219144616 0.24838969673146 0.04673057178613 126.904 > 127 129 I 0.15666219144616 0.58172303006479 0.04673057178613 126.904 > 127 130 I 0.65666219144616 0.58172303006479 0.04673057178613 126.904 > 127 131 I 0.15666219144616 0.91505636339813 0.04673057178613 126.904 > 127 132 I 0.65666219144616 0.91505636339813 0.04673057178613 126.904 > 127 133 I 0.15666219144616 0.25161030326854 0.54673057178613 126.904 > 133 134 I 0.65666219144616 0.25161030326854 0.54673057178613 126.904 > 133 135 I 0.15666219144616 0.58494363660187 0.54673057178613 126.904 > 133 136 I 0.65666219144616 0.58494363660187 0.54673057178613 126.904 > 133 137 I 0.15666219144616 0.91827696993521 0.54673057178613 126.904 > 133 138 I 0.65666219144616 0.91827696993521 0.54673057178613 126.904 > 133 139 I 0.34333780855384 0.08494363660187 0.95326942821387 126.904 > 139 140 I 0.84333780855384 0.08494363660187 0.95326942821387 126.904 > 139 141 I 0.34333780855384 0.41827696993521 0.95326942821387 126.904 > 139 142 I 0.84333780855384 0.41827696993521 0.95326942821387 126.904 > 139 143 I 0.34333780855384 0.75161030326854 0.95326942821387 126.904 > 139 144 I 0.84333780855384 0.75161030326854 0.95326942821387 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.0265308 0.0000000 0.2615064 0.0000000 22.4217539 0.0000000 0.2615128 0.0000000 9.7139152 -------------------------- Born effective charges -------------------------- 1 Nb 6.0322468 1.2116469 0.2559751 -0.0736459 10.8060073 1.0943081 0.3201139 -0.0526696 5.3343666 2 Nb 6.0322468 -1.2116469 0.2559751 0.0736459 10.8060073 -1.0943081 0.3201139 0.0526696 5.3343666 3 Nb 6.0322468 1.2116469 0.2559751 -0.0736459 10.8060073 1.0943081 0.3201139 -0.0526696 5.3343666 4 Nb 6.0322468 -1.2116469 0.2559751 0.0736459 10.8060073 -1.0943081 0.3201139 0.0526696 5.3343666 5 I -1.9420894 1.1038138 -0.8241724 2.2333043 -3.1311012 1.0612819 -0.5298220 0.5067126 -0.8685897 6 I -1.9420894 -1.1038138 -0.8241724 -2.2333043 -3.1311012 -1.0612819 -0.5298220 -0.5067126 -0.8685897 7 I -1.9420894 1.1038138 -0.8241724 2.2333043 -3.1311012 1.0612819 -0.5298220 0.5067126 -0.8685897 8 I -1.9420894 -1.1038138 -0.8241724 -2.2333043 -3.1311012 -1.0612819 -0.5298220 -0.5067126 -0.8685897 9 I -0.5963465 -0.4874710 0.3729164 -0.8195695 -2.2840209 1.7756349 0.4502679 0.8550101 -1.7374948 10 I -0.5963465 0.4874710 0.3729164 0.8195695 -2.2840209 -1.7756349 0.4502679 -0.8550101 -1.7374948 11 I -0.5963465 -0.4874710 0.3729164 -0.8195695 -2.2840209 1.7756349 0.4502679 0.8550101 -1.7374948 12 I -0.5963465 0.4874710 0.3729164 0.8195695 -2.2840209 -1.7756349 0.4502679 -0.8550101 -1.7374948 13 I -1.0548221 -1.1601008 -1.0167379 -1.0958203 -2.3235962 -1.8524424 -0.7161495 -1.0228977 -1.3284121 14 I -1.0548221 1.1601008 -1.0167379 1.0958203 -2.3235962 1.8524424 -0.7161495 1.0228977 -1.3284121 15 I -1.0548221 -1.1601008 -1.0167379 -1.0958203 -2.3235962 -1.8524424 -0.7161495 -1.0228977 -1.3284121 16 I -1.0548221 1.1601008 -1.0167379 1.0958203 -2.3235962 1.8524424 -0.7161495 1.0228977 -1.3284121 17 I -1.7741874 -1.1398938 0.4335512 -2.1894538 -1.6713601 0.6363289 0.1691124 0.1103222 0.0760634 18 I -1.7741874 1.1398938 0.4335512 2.1894538 -1.6713601 -0.6363289 0.1691124 -0.1103222 0.0760634 19 I -1.7741874 -1.1398938 0.4335512 -2.1894538 -1.6713601 0.6363289 0.1691124 0.1103222 0.0760634 20 I -1.7741874 1.1398938 0.4335512 2.1894538 -1.6713601 -0.6363289 0.1691124 -0.1103222 0.0760634 21 I -0.6648014 0.5432479 0.7784676 0.3758839 -1.3959290 -1.8072663 0.3064773 -0.6065714 -1.4759334 22 I -0.6648014 -0.5432479 0.7784676 -0.3758839 -1.3959290 1.8072663 0.3064773 0.6065714 -1.4759334 23 I -0.6648014 0.5432479 0.7784676 0.3758839 -1.3959290 -1.8072663 0.3064773 -0.6065714 -1.4759334 24 I -0.6648014 -0.5432479 0.7784676 -0.3758839 -1.3959290 1.8072663 0.3064773 0.6065714 -1.4759334 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 8 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 309, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/55) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.540 ( 0.000 0.000 0.000) 0.000 0.543 ( 0.000 0.000 0.000) 0.000 0.614 ( 0.000 0.000 0.000) 0.000 0.759 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 5.415 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.318 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 6.591 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/55) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 10.056 0.000 2.164) 10.287 0.264 ( 12.303 0.000 3.164) 12.704 0.391 ( 16.704 0.000 5.688) 17.646 0.500 ( -2.383 0.000 2.283) 3.300 0.550 ( 2.005 0.000 -3.333) 3.890 0.668 ( 2.113 0.000 -3.184) 3.821 0.695 ( -5.413 0.000 -0.829) 5.476 0.823 ( 1.323 0.000 -0.820) 1.557 0.948 ( -3.789 0.000 -1.545) 4.092 1.003 ( 0.438 0.000 0.663) 0.794 1.077 ( 1.316 0.000 0.108) 1.320 1.105 ( 2.521 0.000 0.612) 2.594 1.192 ( -0.439 0.000 0.262) 0.511 1.251 ( -0.124 0.000 0.878) 0.886 1.266 ( -1.493 0.000 0.257) 1.515 1.276 ( -0.386 0.000 -0.642) 0.749 1.329 ( 0.028 0.000 0.527) 0.528 1.408 ( -1.953 0.000 0.297) 1.976 1.414 ( -2.364 0.000 -0.834) 2.507 1.470 ( 2.199 0.000 -1.224) 2.517 1.499 ( 0.326 0.000 1.994) 2.020 1.607 ( -0.662 0.000 -0.519) 0.841 1.645 ( -0.120 0.000 1.064) 1.071 1.683 ( -2.259 0.000 -0.352) 2.286 1.684 ( -3.395 0.000 -0.787) 3.485 1.762 ( -2.312 0.000 -0.340) 2.337 1.793 ( 0.456 0.000 -0.073) 0.462 1.849 ( 1.248 0.000 -0.085) 1.251 1.886 ( 1.403 0.000 -0.072) 1.404 1.948 ( 0.694 0.000 0.241) 0.735 2.003 ( -0.682 0.000 0.610) 0.915 2.016 ( 0.345 0.000 -0.348) 0.489 2.018 ( -1.640 0.000 0.642) 1.761 2.059 ( -0.752 0.000 -0.674) 1.009 2.129 ( 1.547 0.000 -0.839) 1.759 2.204 ( 2.208 0.000 0.623) 2.294 2.340 ( -0.487 0.000 0.158) 0.512 2.378 ( 2.718 0.000 0.410) 2.749 2.408 ( -0.459 0.000 -0.030) 0.460 2.437 ( 1.995 0.000 -1.910) 2.762 2.517 ( 0.289 0.000 0.270) 0.395 2.550 ( -0.243 0.000 0.177) 0.300 2.567 ( -0.584 0.000 -0.366) 0.690 2.583 ( -0.321 0.000 -0.655) 0.729 2.627 ( -0.300 0.000 -0.683) 0.746 2.633 ( 0.513 0.000 0.623) 0.807 2.780 ( 0.001 0.000 0.543) 0.543 2.789 ( -0.615 0.000 -0.024) 0.616 2.864 ( 0.213 0.000 -0.191) 0.286 2.885 ( 0.233 0.000 -0.283) 0.367 2.906 ( -1.140 0.000 -0.621) 1.298 2.908 ( 0.932 0.000 1.056) 1.408 3.469 ( -1.093 0.000 0.035) 1.094 3.530 ( -0.494 0.000 0.273) 0.564 3.617 ( 0.481 0.000 0.298) 0.566 3.711 ( 0.520 0.000 -0.641) 0.825 4.496 ( -0.089 0.000 0.336) 0.348 4.514 ( -0.208 0.000 -0.038) 0.211 4.745 ( 0.207 0.000 -0.379) 0.432 4.756 ( 0.132 0.000 0.535) 0.551 5.407 ( 0.303 0.000 -1.666) 1.693 5.493 ( 2.911 0.000 1.331) 3.201 5.626 ( -3.605 0.000 -3.542) 5.054 5.989 ( -5.250 0.000 7.120) 8.846 6.081 ( -1.991 0.000 -0.601) 2.080 6.207 ( -0.279 0.000 -0.186) 0.336 6.323 ( 2.645 0.000 0.232) 2.656 6.361 ( -5.544 0.000 13.366) 14.470 6.592 ( -0.182 0.000 0.807) 0.827 6.597 ( -1.326 0.000 0.383) 1.381 6.639 ( 7.343 0.000 -19.547) 20.880 7.042 ( 0.107 0.000 3.020) 3.022 ======================= Grid point 2 (3/55) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 8.139 0.000 1.355) 8.251 0.466 ( 5.233 0.000 3.296) 6.184 0.527 ( 3.324 0.000 3.149) 4.578 0.550 ( -3.203 0.000 -1.767) 3.658 0.573 ( -2.123 0.000 -0.594) 2.204 0.602 ( -3.721 0.000 -5.837) 6.923 0.673 ( 7.249 0.000 1.890) 7.492 0.832 ( -2.262 0.000 -0.776) 2.391 0.915 ( 1.877 0.000 -0.152) 1.884 1.019 ( 0.506 0.000 0.578) 0.768 1.099 ( 1.081 0.000 -0.469) 1.178 1.151 ( 1.436 0.000 0.325) 1.472 1.161 ( -1.761 0.000 0.281) 1.783 1.248 ( 0.434 0.000 -0.781) 0.893 1.273 ( -0.694 0.000 0.800) 1.059 1.283 ( 1.676 0.000 1.335) 2.143 1.318 ( -1.388 0.000 -0.099) 1.392 1.351 ( -2.844 0.000 -0.177) 2.850 1.369 ( -1.266 0.000 -0.523) 1.370 1.487 ( 0.680 0.000 -0.964) 1.179 1.518 ( 0.032 0.000 1.289) 1.290 1.588 ( -0.779 0.000 -0.852) 1.154 1.617 ( -1.989 0.000 -0.380) 2.025 1.646 ( -1.026 0.000 -0.185) 1.043 1.651 ( 0.046 0.000 0.472) 0.474 1.725 ( -1.202 0.000 -0.228) 1.223 1.809 ( 0.743 0.000 0.138) 0.756 1.870 ( 0.766 0.000 0.041) 0.767 1.905 ( 0.687 0.000 -0.309) 0.754 1.959 ( 0.320 0.000 0.054) 0.325 1.990 ( -0.851 0.000 0.550) 1.013 1.991 ( -1.019 0.000 0.123) 1.027 2.023 ( 0.285 0.000 0.001) 0.285 2.047 ( -0.134 0.000 -0.558) 0.574 2.153 ( 1.085 0.000 -0.338) 1.136 2.247 ( 1.354 0.000 0.388) 1.408 2.332 ( -0.355 0.000 0.104) 0.370 2.399 ( -0.328 0.000 -0.020) 0.329 2.424 ( 1.290 0.000 0.247) 1.314 2.454 ( 0.562 0.000 -0.594) 0.818 2.523 ( 0.243 0.000 0.053) 0.249 2.551 ( 0.124 0.000 0.117) 0.170 2.557 ( -0.133 0.000 -0.139) 0.193 2.575 ( -0.106 0.000 -0.495) 0.506 2.621 ( 0.034 0.000 -0.275) 0.277 2.647 ( 0.406 0.000 0.415) 0.581 2.770 ( -0.883 0.000 -0.273) 0.924 2.780 ( -0.179 0.000 0.237) 0.298 2.868 ( 0.218 0.000 -0.055) 0.225 2.880 ( -0.361 0.000 -0.380) 0.524 2.894 ( 0.082 0.000 0.008) 0.083 2.926 ( 0.298 0.000 0.525) 0.604 3.451 ( -0.608 0.000 0.049) 0.610 3.524 ( -0.313 0.000 0.216) 0.380 3.627 ( 0.281 0.000 0.191) 0.340 3.716 ( 0.213 0.000 -0.181) 0.279 4.495 ( -0.131 0.000 0.168) 0.213 4.510 ( -0.110 0.000 -0.014) 0.111 4.746 ( 0.130 0.000 -0.219) 0.255 4.762 ( 0.121 0.000 0.188) 0.223 5.429 ( 3.099 0.000 -0.396) 3.124 5.518 ( -4.873 0.000 -2.627) 5.536 5.558 ( 2.215 0.000 0.801) 2.355 5.955 ( -2.522 0.000 6.141) 6.639 6.021 ( -1.151 0.000 -5.576) 5.694 6.207 ( 0.204 0.000 -0.090) 0.223 6.344 ( -1.695 0.000 3.078) 3.514 6.362 ( 1.115 0.000 -0.151) 1.125 6.580 ( -0.641 0.000 0.437) 0.776 6.594 ( -0.025 0.000 0.132) 0.135 6.649 ( 1.838 0.000 -4.039) 4.438 7.060 ( -0.098 0.000 1.749) 1.751 ======================= Grid point 5 (4/55) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 0.000 11.052 0.000) 11.052 0.233 ( 0.000 12.859 0.000) 12.859 0.425 ( 0.000 21.429 0.000) 21.429 0.585 ( 0.000 4.655 0.000) 4.655 0.631 ( 0.000 4.551 0.000) 4.551 0.690 ( 0.000 10.209 0.000) 10.209 0.802 ( 0.000 -2.115 0.000) 2.115 0.802 ( 0.000 4.226 0.000) 4.226 1.033 ( 0.000 2.523 0.000) 2.523 1.048 ( 0.000 4.363 0.000) 4.363 1.112 ( 0.000 3.538 0.000) 3.538 1.117 ( 0.000 -0.528 0.000) 0.528 1.221 ( 0.000 3.331 0.000) 3.331 1.248 ( 0.000 -0.005 0.000) 0.005 1.283 ( 0.000 -3.593 0.000) 3.593 1.284 ( 0.000 -0.003 0.000) 0.003 1.336 ( 0.000 4.023 0.000) 4.023 1.386 ( 0.000 -2.945 0.000) 2.945 1.473 ( 0.000 -2.109 0.000) 2.109 1.487 ( 0.000 2.434 0.000) 2.434 1.527 ( 0.000 -1.343 0.000) 1.343 1.601 ( 0.000 -1.297 0.000) 1.297 1.616 ( 0.000 -2.413 0.000) 2.413 1.713 ( 0.000 -1.102 0.000) 1.102 1.714 ( 0.000 0.044 0.000) 0.044 1.751 ( 0.000 -2.392 0.000) 2.392 1.788 ( 0.000 -2.233 0.000) 2.233 1.829 ( 0.000 -4.098 0.000) 4.098 1.923 ( 0.000 -1.332 0.000) 1.332 1.962 ( 0.000 1.547 0.000) 1.547 1.993 ( 0.000 -1.445 0.000) 1.445 1.995 ( 0.000 -4.064 0.000) 4.064 2.043 ( 0.000 -3.139 0.000) 3.139 2.062 ( 0.000 -1.597 0.000) 1.597 2.176 ( 0.000 3.476 0.000) 3.476 2.191 ( 0.000 1.398 0.000) 1.398 2.294 ( 0.000 -1.009 0.000) 1.009 2.314 ( 0.000 -2.482 0.000) 2.482 2.396 ( 0.000 0.939 0.000) 0.939 2.446 ( 0.000 0.738 0.000) 0.738 2.508 ( 0.000 -0.284 0.000) 0.284 2.558 ( 0.000 0.226 0.000) 0.226 2.565 ( 0.000 -3.769 0.000) 3.769 2.598 ( 0.000 1.016 0.000) 1.016 2.627 ( 0.000 0.262 0.000) 0.262 2.634 ( 0.000 0.238 0.000) 0.238 2.790 ( 0.000 1.241 0.000) 1.241 2.824 ( 0.000 1.660 0.000) 1.660 2.860 ( 0.000 -0.156 0.000) 0.156 2.892 ( 0.000 0.807 0.000) 0.807 2.898 ( 0.000 -0.416 0.000) 0.416 2.916 ( 0.000 -0.639 0.000) 0.639 3.498 ( 0.000 1.282 0.000) 1.282 3.593 ( 0.000 -0.016 0.000) 0.016 3.603 ( 0.000 -0.675 0.000) 0.675 3.682 ( 0.000 -0.577 0.000) 0.577 4.499 ( 0.000 0.342 0.000) 0.342 4.519 ( 0.000 0.254 0.000) 0.254 4.700 ( 0.000 -1.645 0.000) 1.645 4.730 ( 0.000 -1.382 0.000) 1.382 5.409 ( 0.000 -5.428 0.000) 5.428 5.574 ( 0.000 8.182 0.000) 8.182 5.603 ( 0.000 -6.308 0.000) 6.308 5.950 ( 0.000 -5.414 0.000) 5.414 6.090 ( 0.000 3.998 0.000) 3.998 6.273 ( 0.000 5.973 0.000) 5.973 6.417 ( 0.000 5.702 0.000) 5.702 6.483 ( 0.000 -2.964 0.000) 2.964 6.540 ( 0.000 -4.138 0.000) 4.138 6.582 ( 0.000 -3.301 0.000) 3.301 6.745 ( 0.000 1.820 0.000) 1.820 6.935 ( 0.000 -8.378 0.000) 8.378 ======================= Grid point 6 (5/55) ======================= q-point: ( 0.20 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 6.619 6.894 1.300) 9.646 0.330 ( 9.066 7.249 2.046) 11.786 0.511 ( 1.850 8.633 1.425) 8.943 0.587 ( 3.493 10.434 3.207) 11.461 0.664 ( 1.183 1.938 -1.377) 2.655 0.678 ( 0.621 9.418 -3.735) 10.151 0.729 ( -4.832 2.950 -1.828) 5.949 0.824 ( 0.950 0.539 0.449) 1.181 1.014 ( -2.091 5.705 -0.478) 6.095 1.055 ( 2.020 3.626 -0.102) 4.152 1.126 ( 1.182 3.045 0.208) 3.273 1.142 ( 1.637 1.309 0.421) 2.138 1.206 ( -1.569 0.785 0.084) 1.757 1.239 ( -0.534 -0.345 -0.067) 0.639 1.279 ( -0.441 0.468 0.590) 0.873 1.299 ( 0.869 -1.712 0.819) 2.087 1.319 ( -1.004 3.331 -0.278) 3.490 1.384 ( -0.764 -2.590 -0.259) 2.713 1.465 ( -1.706 2.666 -0.749) 3.253 1.469 ( -0.403 -1.905 0.053) 1.948 1.527 ( -0.942 -0.202 0.655) 1.165 1.588 ( -0.443 -1.658 -0.209) 1.729 1.628 ( 0.275 -1.686 0.844) 1.906 1.675 ( -3.002 -0.828 -0.928) 3.249 1.686 ( -2.576 -0.436 -0.708) 2.707 1.726 ( -0.879 -1.472 -0.091) 1.717 1.795 ( 0.501 -2.302 -0.721) 2.463 1.850 ( 0.411 -3.514 0.177) 3.542 1.918 ( -0.616 0.865 0.085) 1.066 1.944 ( -0.289 -0.276 0.242) 0.467 1.977 ( -1.491 -3.267 0.065) 3.592 1.991 ( -0.985 -1.848 0.554) 2.166 2.019 ( -1.713 -0.095 -0.759) 1.877 2.037 ( -0.360 -2.310 -0.283) 2.355 2.179 ( 0.933 3.513 -0.633) 3.689 2.217 ( 2.250 1.241 0.513) 2.621 2.310 ( 0.828 -0.942 0.355) 1.304 2.334 ( 0.745 -3.763 -0.280) 3.846 2.409 ( 1.267 0.567 0.007) 1.388 2.461 ( 1.330 0.395 -0.054) 1.389 2.508 ( -0.104 -0.684 -0.010) 0.692 2.550 ( -0.798 -2.444 -0.317) 2.590 2.555 ( -0.224 0.454 -0.063) 0.510 2.599 ( 0.052 1.648 -0.268) 1.671 2.623 ( -0.585 -0.372 -0.705) 0.989 2.637 ( 0.698 0.365 0.654) 1.024 2.788 ( -0.407 0.943 0.089) 1.031 2.821 ( -0.305 1.784 0.191) 1.820 2.861 ( 0.177 -0.210 -0.193) 0.336 2.891 ( -0.029 0.499 -0.014) 0.500 2.905 ( 0.555 -0.452 0.268) 0.764 2.908 ( -0.487 0.177 -0.418) 0.666 3.486 ( -1.046 1.423 -0.167) 1.773 3.573 ( -1.405 1.418 0.237) 2.010 3.610 ( 0.466 -0.684 0.235) 0.860 3.692 ( 0.545 -1.314 0.009) 1.422 4.497 ( -0.362 0.129 0.056) 0.389 4.512 ( -0.329 0.299 0.052) 0.447 4.720 ( 1.165 -2.086 0.499) 2.441 4.733 ( 0.279 -1.412 -0.328) 1.476 5.423 ( 0.285 -3.425 0.288) 3.449 5.551 ( -2.117 -4.195 -2.435) 5.293 5.612 ( 1.406 5.541 2.425) 6.209 5.890 ( -5.426 -4.396 -1.056) 7.063 6.033 ( -2.059 3.895 0.231) 4.412 6.322 ( 2.263 3.775 1.386) 4.615 6.389 ( -1.945 6.933 -1.940) 7.457 6.465 ( -2.281 -1.642 4.113) 4.982 6.552 ( 0.196 -3.205 0.689) 3.284 6.577 ( -0.611 -2.294 0.814) 2.510 6.693 ( -0.550 4.251 -8.367) 9.401 6.948 ( 0.439 -8.494 1.958) 8.728 ======================= Grid point 7 (6/55) ======================= q-point: ( 0.40 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 7.499 2.989 0.398) 8.083 0.510 ( 5.512 2.949 2.368) 6.685 0.535 ( 0.397 2.870 4.320) 5.202 0.598 ( -4.258 2.238 -3.916) 6.203 0.625 ( -1.663 3.729 -2.726) 4.909 0.647 ( -0.535 6.972 0.080) 6.993 0.714 ( 1.199 10.325 -0.796) 10.424 0.844 ( 0.356 -3.015 0.644) 3.104 0.995 ( 0.514 9.327 0.034) 9.341 1.103 ( 2.563 4.930 -0.302) 5.564 1.143 ( 0.258 3.532 0.057) 3.542 1.165 ( 0.072 -0.001 0.209) 0.221 1.175 ( -1.048 1.164 0.375) 1.611 1.252 ( 1.632 0.400 -0.483) 1.748 1.277 ( -0.154 -1.902 0.524) 1.979 1.298 ( -0.838 2.485 0.414) 2.655 1.319 ( 0.424 1.003 0.639) 1.262 1.346 ( -2.219 -1.053 -0.282) 2.472 1.418 ( -2.285 3.263 -0.300) 3.994 1.467 ( 0.295 -1.773 -0.554) 1.881 1.505 ( -1.120 -1.509 0.706) 2.008 1.588 ( 0.402 -0.647 -0.372) 0.848 1.609 ( -2.218 -0.593 -0.638) 2.383 1.635 ( -0.023 -1.294 0.646) 1.446 1.645 ( -1.019 -0.504 -0.731) 1.352 1.713 ( -0.589 -0.616 -0.058) 0.854 1.798 ( 0.288 -2.204 -0.163) 2.228 1.845 ( -0.176 -3.186 -0.156) 3.194 1.925 ( 0.636 0.972 0.243) 1.187 1.947 ( -0.940 -3.357 0.671) 3.550 1.954 ( 0.121 -1.026 -0.322) 1.082 1.971 ( -0.836 -2.073 0.094) 2.237 2.005 ( -0.099 -1.618 -0.102) 1.624 2.033 ( 0.093 -1.346 -0.242) 1.371 2.195 ( 0.767 3.297 -0.318) 3.400 2.264 ( 1.794 1.441 0.478) 2.350 2.313 ( -0.488 -1.501 0.014) 1.578 2.331 ( -0.387 -4.049 -0.314) 4.080 2.437 ( 1.008 0.587 0.171) 1.179 2.475 ( 0.312 -0.716 -0.156) 0.797 2.502 ( -0.277 -1.620 -0.291) 1.669 2.540 ( -0.201 -1.834 -0.020) 1.845 2.558 ( 0.378 0.942 0.083) 1.018 2.599 ( 0.101 2.354 -0.219) 2.366 2.613 ( -0.117 -0.814 -0.197) 0.846 2.654 ( 0.464 0.598 0.419) 0.865 2.775 ( -0.666 0.783 -0.182) 1.044 2.818 ( -0.143 2.270 0.130) 2.278 2.863 ( 0.119 -0.364 -0.109) 0.398 2.892 ( 0.138 0.649 -0.083) 0.669 2.898 ( -0.253 0.531 -0.084) 0.594 2.916 ( 0.247 -0.809 0.205) 0.870 3.467 ( -0.611 1.554 -0.093) 1.672 3.556 ( -0.490 1.857 0.253) 1.937 3.619 ( 0.252 -0.778 0.185) 0.838 3.698 ( 0.118 -1.474 -0.005) 1.479 4.488 ( -0.290 -0.141 -0.059) 0.328 4.511 ( 0.034 0.241 0.135) 0.278 4.734 ( 0.046 -1.383 -0.221) 1.401 4.737 ( 0.399 -1.898 0.188) 1.949 5.410 ( -0.178 -3.853 -1.819) 4.264 5.503 ( -1.950 2.351 -0.160) 3.059 5.677 ( 4.286 -3.386 1.020) 5.556 5.781 ( -5.680 -1.192 1.127) 5.912 6.032 ( 0.666 3.602 0.318) 3.677 6.327 ( -0.977 6.755 -0.673) 6.859 6.365 ( 0.355 1.999 -0.960) 2.246 6.457 ( -0.838 1.913 1.945) 2.854 6.544 ( -0.630 -3.133 0.292) 3.210 6.582 ( -0.204 -0.499 1.612) 1.699 6.649 ( 0.522 1.570 -4.591) 4.880 6.967 ( 0.182 -8.432 1.147) 8.512 ======================= Grid point 10 (7/55) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 10.339 0.000) 10.339 0.511 ( 0.000 14.530 0.000) 14.530 0.729 ( 0.000 9.364 0.000) 9.364 0.732 ( 0.000 6.592 0.000) 6.592 0.766 ( 0.000 -0.487 0.000) 0.487 0.818 ( 0.000 15.673 0.000) 15.673 0.875 ( 0.000 6.840 0.000) 6.840 0.965 ( 0.000 11.782 0.000) 11.782 1.083 ( 0.000 2.963 0.000) 2.963 1.114 ( 0.000 0.406 0.000) 0.406 1.139 ( 0.000 1.551 0.000) 1.551 1.157 ( 0.000 3.113 0.000) 3.113 1.199 ( 0.000 -4.316 0.000) 4.316 1.238 ( 0.000 0.275 0.000) 0.275 1.250 ( 0.000 -0.172 0.000) 0.172 1.308 ( 0.000 -4.707 0.000) 4.707 1.361 ( 0.000 4.418 0.000) 4.418 1.412 ( 0.000 1.552 0.000) 1.552 1.456 ( 0.000 4.006 0.000) 4.006 1.472 ( 0.000 -2.722 0.000) 2.722 1.519 ( 0.000 -0.503 0.000) 0.503 1.562 ( 0.000 -3.037 0.000) 3.037 1.572 ( 0.000 -1.260 0.000) 1.260 1.661 ( 0.000 -4.006 0.000) 4.006 1.690 ( 0.000 -3.866 0.000) 3.866 1.703 ( 0.000 -1.945 0.000) 1.945 1.720 ( 0.000 -6.122 0.000) 6.122 1.742 ( 0.000 -2.420 0.000) 2.420 1.877 ( 0.000 -2.890 0.000) 2.890 1.898 ( 0.000 -4.649 0.000) 4.649 1.934 ( 0.000 -3.863 0.000) 3.863 1.957 ( 0.000 -4.820 0.000) 4.820 2.009 ( 0.000 2.285 0.000) 2.285 2.044 ( 0.000 0.203 0.000) 0.203 2.207 ( 0.000 0.461 0.000) 0.461 2.239 ( 0.000 1.582 0.000) 1.582 2.272 ( 0.000 -2.140 0.000) 2.140 2.295 ( 0.000 -0.089 0.000) 0.089 2.380 ( 0.000 -2.269 0.000) 2.269 2.420 ( 0.000 -3.121 0.000) 3.121 2.503 ( 0.000 -1.710 0.000) 1.710 2.510 ( 0.000 0.474 0.000) 0.474 2.552 ( 0.000 -0.769 0.000) 0.769 2.615 ( 0.000 -1.050 0.000) 1.050 2.625 ( 0.000 1.340 0.000) 1.340 2.650 ( 0.000 0.890 0.000) 0.890 2.801 ( 0.000 -1.076 0.000) 1.076 2.825 ( 0.000 -0.991 0.000) 0.991 2.863 ( 0.000 0.487 0.000) 0.487 2.894 ( 0.000 -0.712 0.000) 0.712 2.909 ( 0.000 0.787 0.000) 0.787 2.910 ( 0.000 0.972 0.000) 0.972 3.519 ( 0.000 0.734 0.000) 0.734 3.584 ( 0.000 -1.173 0.000) 1.173 3.590 ( 0.000 -0.299 0.000) 0.299 3.652 ( 0.000 -2.389 0.000) 2.389 4.510 ( 0.000 0.781 0.000) 0.781 4.527 ( 0.000 0.644 0.000) 0.644 4.655 ( 0.000 -2.729 0.000) 2.729 4.689 ( 0.000 -2.679 0.000) 2.679 5.320 ( 0.000 -2.459 0.000) 2.459 5.491 ( 0.000 -3.594 0.000) 3.594 5.660 ( 0.000 0.521 0.000) 0.521 5.829 ( 0.000 -6.496 0.000) 6.496 6.188 ( 0.000 3.026 0.000) 3.026 6.322 ( 0.000 -7.106 0.000) 7.106 6.415 ( 0.000 5.888 0.000) 5.888 6.447 ( 0.000 -6.154 0.000) 6.154 6.515 ( 0.000 -0.533 0.000) 0.533 6.594 ( 0.000 7.243 0.000) 7.243 6.742 ( 0.000 -10.144 0.000) 10.144 6.785 ( 0.000 1.874 0.000) 1.874 ======================= Grid point 11 (8/55) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 2.818 9.366 0.798) 9.814 0.535 ( 2.672 12.418 1.437) 12.783 0.683 ( -2.844 9.176 1.562) 9.733 0.722 ( -1.372 3.946 -2.483) 4.860 0.769 ( 1.076 2.669 -1.016) 3.052 0.821 ( -3.378 6.412 -1.071) 7.326 0.863 ( 0.821 12.670 0.821) 12.723 0.964 ( -0.102 11.027 -0.212) 11.029 1.108 ( 2.344 2.767 -0.777) 3.709 1.125 ( 1.215 0.795 1.215) 1.893 1.150 ( -0.935 3.471 0.440) 3.622 1.166 ( 2.292 0.255 -0.131) 2.310 1.195 ( -0.475 -1.651 0.244) 1.735 1.237 ( -0.338 -1.773 1.043) 2.085 1.247 ( 0.192 0.377 -0.229) 0.481 1.296 ( -1.321 -3.699 -0.129) 3.930 1.369 ( 0.682 3.364 0.618) 3.488 1.417 ( -1.446 5.387 -0.925) 5.654 1.427 ( 0.293 -0.455 0.340) 0.639 1.485 ( -0.219 -1.302 0.117) 1.325 1.508 ( -1.093 -0.156 -0.435) 1.187 1.548 ( -0.080 -2.357 0.049) 2.359 1.591 ( 0.735 -1.748 0.390) 1.936 1.638 ( -2.421 -2.877 -0.696) 3.824 1.655 ( -1.368 -2.931 -0.539) 3.279 1.698 ( -0.356 -2.164 -0.012) 2.193 1.737 ( -0.042 -3.237 -0.541) 3.282 1.754 ( 1.177 -5.258 0.292) 5.396 1.884 ( -1.102 -4.286 0.102) 4.426 1.887 ( 0.588 -3.001 0.679) 3.133 1.921 ( -1.270 -3.367 -0.748) 3.676 1.944 ( -1.428 -3.124 0.231) 3.443 1.995 ( -0.515 -0.355 0.138) 0.640 2.019 ( -1.949 0.521 0.005) 2.018 2.220 ( 1.461 0.395 -0.500) 1.594 2.236 ( 0.111 -0.061 0.664) 0.676 2.275 ( -0.415 -2.584 -0.185) 2.624 2.304 ( 0.522 -0.599 0.124) 0.805 2.389 ( 1.106 -2.124 -0.044) 2.395 2.431 ( 0.866 -3.177 -0.098) 3.295 2.497 ( -0.847 -0.525 -0.541) 1.135 2.505 ( -0.110 -0.861 0.404) 0.958 2.557 ( 0.512 -0.495 0.214) 0.743 2.611 ( -0.608 -0.832 -0.388) 1.102 2.627 ( 0.030 0.645 -0.484) 0.807 2.654 ( 0.892 1.467 0.668) 1.842 2.793 ( -0.621 -0.983 -0.206) 1.181 2.830 ( 0.221 -0.935 0.468) 1.068 2.861 ( -0.122 0.093 -0.031) 0.156 2.890 ( -0.274 -0.288 -0.268) 0.479 2.911 ( 0.054 0.865 -0.215) 0.893 2.915 ( 0.386 0.693 0.158) 0.809 3.512 ( -0.605 1.043 -0.110) 1.211 3.579 ( -0.841 -0.402 1.321) 1.617 3.594 ( 0.681 -0.788 -1.021) 1.458 3.657 ( 0.390 -2.245 0.144) 2.284 4.505 ( -0.355 0.756 -0.203) 0.859 4.524 ( -0.237 0.921 0.144) 0.961 4.671 ( 1.160 -2.870 0.227) 3.104 4.693 ( 0.403 -2.523 -0.191) 2.562 5.344 ( 1.523 -2.633 1.694) 3.482 5.449 ( -2.445 -3.470 -1.847) 4.629 5.673 ( -1.032 0.139 0.700) 1.255 5.795 ( -2.065 -5.982 0.049) 6.329 6.132 ( -3.243 3.241 0.025) 4.585 6.346 ( 1.660 -6.358 1.010) 6.648 6.410 ( -3.200 -4.036 1.061) 5.259 6.457 ( 1.462 5.202 0.956) 5.488 6.535 ( 2.344 -0.831 1.052) 2.700 6.582 ( -0.752 6.132 -2.830) 6.796 6.747 ( -0.980 -4.542 -1.185) 4.795 6.760 ( -0.137 -3.409 -0.952) 3.542 ======================= Grid point 12 (9/55) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 3.092 6.863 0.093) 7.528 0.613 ( 3.060 7.534 1.563) 8.280 0.656 ( -1.360 7.211 1.909) 7.583 0.687 ( -1.037 6.932 -0.632) 7.038 0.728 ( -3.010 6.545 -2.219) 7.538 0.790 ( 1.058 0.859 -0.482) 1.446 0.858 ( -1.188 11.146 -0.082) 11.209 0.953 ( -0.912 9.962 -0.045) 10.004 1.120 ( -0.770 -0.276 0.047) 0.819 1.142 ( 0.555 -0.248 -0.512) 0.795 1.173 ( 1.998 3.171 0.154) 3.751 1.186 ( 0.661 1.649 0.037) 1.777 1.220 ( -1.319 -2.458 0.737) 2.885 1.227 ( 2.293 2.214 0.915) 3.316 1.264 ( 0.365 -0.118 -0.719) 0.815 1.273 ( -0.421 -3.564 0.132) 3.591 1.370 ( -1.386 4.196 -0.511) 4.449 1.395 ( 0.849 2.808 0.944) 3.082 1.444 ( 0.829 1.811 -0.580) 2.075 1.465 ( -1.552 1.184 0.383) 1.990 1.477 ( -1.422 0.255 0.018) 1.445 1.562 ( 0.977 -1.848 -0.213) 2.101 1.586 ( -1.536 -1.668 0.178) 2.275 1.600 ( -0.515 -2.439 -0.003) 2.493 1.630 ( -0.539 -0.873 -0.796) 1.298 1.695 ( -0.018 -1.884 0.241) 1.900 1.729 ( -0.222 -4.185 -0.667) 4.244 1.759 ( -0.352 -4.851 -0.037) 4.864 1.865 ( -0.787 -4.099 0.421) 4.195 1.891 ( -0.698 -4.097 -0.372) 4.173 1.905 ( 0.480 -2.909 0.307) 2.964 1.929 ( -0.280 -2.178 0.036) 2.197 1.989 ( -0.714 -0.479 0.014) 0.860 1.998 ( 0.094 -1.246 0.185) 1.263 2.244 ( 1.164 0.388 -0.771) 1.449 2.250 ( 0.543 -2.798 0.479) 2.891 2.257 ( -0.985 -3.076 0.355) 3.249 2.305 ( -0.290 -0.341 -0.112) 0.462 2.415 ( 0.941 -3.190 0.095) 3.328 2.440 ( 0.341 -2.224 -0.013) 2.250 2.475 ( -0.923 -0.735 -0.595) 1.321 2.504 ( -0.128 -1.115 0.153) 1.133 2.572 ( 0.576 -0.417 0.258) 0.756 2.593 ( -0.522 -0.390 -0.330) 0.731 2.629 ( 0.267 -0.064 -0.185) 0.331 2.677 ( 0.634 1.806 0.485) 1.975 2.781 ( -0.433 -0.574 -0.142) 0.733 2.837 ( 0.141 -1.051 0.361) 1.120 2.859 ( 0.001 -0.013 -0.112) 0.113 2.884 ( -0.152 -0.551 -0.076) 0.576 2.909 ( -0.065 0.938 -0.190) 0.959 2.921 ( 0.183 0.727 0.079) 0.754 3.501 ( -0.360 1.574 -0.073) 1.616 3.575 ( -0.297 0.298 0.617) 0.747 3.598 ( 0.256 -1.219 -0.377) 1.302 3.664 ( 0.203 -1.928 0.081) 1.940 4.499 ( -0.125 1.042 -0.103) 1.054 4.522 ( -0.045 0.971 0.083) 0.976 4.687 ( 0.347 -2.777 -0.040) 2.799 4.700 ( 0.290 -2.394 0.010) 2.411 5.345 ( -1.234 -1.149 -1.060) 1.992 5.458 ( 3.089 -6.127 2.383) 7.263 5.591 ( -4.788 -0.581 -2.766) 5.560 5.789 ( -0.299 -3.011 1.670) 3.456 6.108 ( -0.184 1.915 0.945) 2.144 6.369 ( -0.990 -3.430 0.538) 3.610 6.379 ( 0.821 -6.419 0.570) 6.496 6.470 ( 0.106 5.276 -0.796) 5.337 6.532 ( -1.427 4.183 -1.229) 4.587 6.605 ( 2.332 2.586 2.621) 4.359 6.687 ( -2.045 0.917 -3.351) 4.031 6.776 ( 0.570 -9.111 0.317) 9.135 ======================= Grid point 15 (10/55) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.000 10.319 0.000) 10.319 0.782 ( 0.000 11.992 0.000) 11.992 0.822 ( 0.000 6.831 0.000) 6.831 0.857 ( 0.000 5.456 0.000) 5.456 0.925 ( 0.000 9.328 0.000) 9.328 0.968 ( 0.000 2.092 0.000) 2.092 1.003 ( 0.000 1.524 0.000) 1.524 1.098 ( 0.000 -0.370 0.000) 0.370 1.106 ( 0.000 -2.900 0.000) 2.900 1.124 ( 0.000 -0.512 0.000) 0.512 1.152 ( 0.000 2.233 0.000) 2.233 1.206 ( 0.000 4.884 0.000) 4.884 1.221 ( 0.000 -1.683 0.000) 1.683 1.223 ( 0.000 1.884 0.000) 1.884 1.226 ( 0.000 -2.111 0.000) 2.111 1.249 ( 0.000 -0.236 0.000) 0.236 1.384 ( 0.000 1.850 0.000) 1.850 1.435 ( 0.000 -0.112 0.000) 0.112 1.482 ( 0.000 -4.294 0.000) 4.294 1.501 ( 0.000 4.219 0.000) 4.219 1.508 ( 0.000 -0.320 0.000) 0.320 1.539 ( 0.000 1.266 0.000) 1.266 1.572 ( 0.000 1.135 0.000) 1.135 1.581 ( 0.000 -2.971 0.000) 2.971 1.589 ( 0.000 -5.404 0.000) 5.404 1.632 ( 0.000 -1.755 0.000) 1.755 1.637 ( 0.000 -2.461 0.000) 2.461 1.687 ( 0.000 -2.952 0.000) 2.952 1.825 ( 0.000 -2.059 0.000) 2.059 1.838 ( 0.000 -1.770 0.000) 1.770 1.858 ( 0.000 -3.227 0.000) 3.227 1.878 ( 0.000 -3.158 0.000) 3.158 2.055 ( 0.000 2.764 0.000) 2.764 2.076 ( 0.000 2.772 0.000) 2.772 2.203 ( 0.000 -0.213 0.000) 0.213 2.209 ( 0.000 -4.132 0.000) 4.132 2.250 ( 0.000 0.369 0.000) 0.369 2.250 ( 0.000 -4.847 0.000) 4.847 2.327 ( 0.000 -2.766 0.000) 2.766 2.336 ( 0.000 -4.883 0.000) 4.883 2.499 ( 0.000 1.035 0.000) 1.035 2.534 ( 0.000 1.665 0.000) 1.665 2.539 ( 0.000 -0.346 0.000) 0.346 2.590 ( 0.000 -1.392 0.000) 1.392 2.643 ( 0.000 0.589 0.000) 0.589 2.680 ( 0.000 2.540 0.000) 2.540 2.743 ( 0.000 -3.811 0.000) 3.811 2.799 ( 0.000 -2.141 0.000) 2.141 2.874 ( 0.000 0.495 0.000) 0.495 2.883 ( 0.000 -0.259 0.000) 0.259 2.926 ( 0.000 0.634 0.000) 0.634 2.927 ( 0.000 0.598 0.000) 0.598 3.529 ( 0.000 0.429 0.000) 0.429 3.560 ( 0.000 -1.169 0.000) 1.169 3.582 ( 0.000 -0.377 0.000) 0.377 3.604 ( 0.000 -2.031 0.000) 2.031 4.530 ( 0.000 1.200 0.000) 1.200 4.546 ( 0.000 1.304 0.000) 1.304 4.601 ( 0.000 -2.573 0.000) 2.573 4.632 ( 0.000 -2.881 0.000) 2.881 5.339 ( 0.000 4.480 0.000) 4.480 5.491 ( 0.000 3.637 0.000) 3.637 5.619 ( 0.000 -5.266 0.000) 5.266 5.717 ( 0.000 -4.377 0.000) 4.377 6.180 ( 0.000 -0.757 0.000) 0.757 6.195 ( 0.000 -4.527 0.000) 4.527 6.294 ( 0.000 -8.042 0.000) 8.042 6.438 ( 0.000 -6.849 0.000) 6.849 6.576 ( 0.000 3.949 0.000) 3.949 6.604 ( 0.000 -0.647 0.000) 0.647 6.716 ( 0.000 4.830 0.000) 4.830 6.808 ( 0.000 0.155 0.000) 0.155 ======================= Grid point 16 (11/55) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 1.846 9.935 1.166) 10.172 0.782 ( -0.648 11.645 0.742) 11.686 0.809 ( -0.247 6.549 -0.844) 6.608 0.839 ( -2.015 5.929 1.077) 6.354 0.909 ( -0.694 9.123 -0.080) 9.150 0.932 ( -3.401 4.385 -0.754) 5.600 1.014 ( 0.722 0.782 -0.299) 1.105 1.085 ( -1.174 -2.532 0.439) 2.825 1.100 ( -0.969 1.216 -0.187) 1.566 1.138 ( -0.743 -4.207 -0.321) 4.284 1.143 ( -0.253 -0.526 -0.267) 0.642 1.183 ( -0.716 -0.914 0.185) 1.176 1.213 ( 0.295 1.430 0.990) 1.764 1.221 ( 0.718 2.695 -0.294) 2.805 1.247 ( -0.301 -0.780 -0.100) 0.842 1.259 ( 1.164 0.654 0.020) 1.335 1.398 ( 1.062 2.159 1.083) 2.639 1.448 ( 0.795 -1.196 0.239) 1.456 1.474 ( -0.348 -2.462 0.004) 2.487 1.486 ( -0.927 1.282 -1.150) 1.956 1.510 ( 0.563 1.697 -0.395) 1.831 1.539 ( -0.128 3.172 -0.026) 3.174 1.564 ( -0.616 -3.929 -0.308) 3.989 1.582 ( 0.565 1.258 -0.242) 1.400 1.594 ( 0.558 -3.327 -0.031) 3.374 1.624 ( -0.112 -2.533 -0.194) 2.543 1.666 ( 1.293 -2.419 0.486) 2.786 1.686 ( -0.157 -2.417 -0.534) 2.481 1.822 ( -0.992 -1.944 0.531) 2.246 1.836 ( 0.549 -1.787 0.063) 1.871 1.854 ( -0.359 -2.658 -0.321) 2.701 1.880 ( -0.343 -3.036 1.008) 3.218 2.020 ( -2.736 2.600 -0.368) 3.793 2.052 ( -2.253 2.783 0.218) 3.587 2.193 ( -1.344 -3.926 0.712) 4.211 2.201 ( -1.408 -2.834 -1.291) 3.418 2.225 ( 0.321 -1.915 0.180) 1.950 2.271 ( 0.543 -1.761 -0.029) 1.843 2.336 ( 0.388 -3.483 -0.436) 3.532 2.347 ( 1.159 -4.737 0.273) 4.884 2.496 ( -0.518 0.708 0.093) 0.883 2.520 ( -0.717 1.634 -0.353) 1.819 2.541 ( 0.001 -0.910 0.173) 0.926 2.589 ( -0.151 -1.209 0.096) 1.222 2.636 ( -0.472 0.648 -0.530) 0.961 2.690 ( 0.840 2.140 0.652) 2.389 2.745 ( 0.025 -3.391 0.225) 3.399 2.795 ( -0.375 -2.300 0.060) 2.331 2.869 ( -0.216 0.579 -0.145) 0.635 2.886 ( 0.058 -0.214 -0.215) 0.309 2.927 ( 0.067 0.627 0.112) 0.641 2.930 ( 0.174 0.555 -0.037) 0.583 3.527 ( -0.165 0.592 -0.097) 0.622 3.564 ( 0.116 -1.100 0.510) 1.218 3.583 ( 0.251 -0.196 -0.497) 0.590 3.612 ( 0.650 -1.957 0.267) 2.080 4.526 ( -0.083 1.361 -0.377) 1.415 4.548 ( 0.097 1.587 0.249) 1.609 4.611 ( 0.921 -2.962 -0.022) 3.102 4.639 ( 0.510 -2.795 0.086) 2.843 5.355 ( 1.073 3.866 1.738) 4.372 5.449 ( -3.072 3.492 -1.751) 4.970 5.649 ( 1.526 -6.150 2.786) 6.922 5.664 ( -4.249 -3.717 -1.997) 5.989 6.144 ( -1.827 0.458 0.147) 1.889 6.228 ( 1.677 -4.404 0.330) 4.724 6.279 ( -1.310 -6.771 0.452) 6.912 6.457 ( 1.074 -9.507 -0.365) 9.574 6.576 ( 0.579 4.846 1.296) 5.050 6.630 ( 1.134 -0.270 2.120) 2.420 6.698 ( -0.751 4.619 -2.406) 5.262 6.782 ( -1.661 0.458 -2.253) 2.836 ======================= Grid point 17 (12/55) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 1.824 9.794 0.520) 9.976 0.776 ( 0.388 8.314 0.965) 8.379 0.795 ( -1.057 7.084 -0.162) 7.164 0.832 ( 0.253 6.883 1.335) 7.016 0.849 ( -3.544 5.938 -1.740) 7.131 0.906 ( 0.108 8.820 0.334) 8.827 1.008 ( -0.988 2.125 -0.340) 2.368 1.069 ( -0.520 -3.333 0.079) 3.375 1.077 ( -0.866 2.388 -0.216) 2.549 1.112 ( -0.398 -2.529 -0.651) 2.641 1.136 ( -0.470 -6.198 0.016) 6.215 1.161 ( -1.109 -3.218 0.788) 3.494 1.223 ( 0.379 2.137 -0.264) 2.186 1.234 ( -0.282 -1.198 -0.162) 1.242 1.268 ( 0.453 2.030 0.144) 2.085 1.281 ( 2.580 0.741 0.274) 2.699 1.413 ( -0.619 1.342 0.064) 1.479 1.456 ( 0.078 -0.177 0.858) 0.879 1.462 ( 0.045 2.139 -0.944) 2.338 1.485 ( 0.345 -4.250 0.080) 4.265 1.527 ( 1.264 2.261 0.303) 2.608 1.543 ( 0.855 3.872 -0.230) 3.972 1.551 ( -0.933 -1.298 0.294) 1.625 1.572 ( -1.162 1.305 -0.863) 1.949 1.614 ( 1.064 -1.553 0.320) 1.909 1.630 ( 0.546 -2.781 0.222) 2.843 1.670 ( -0.740 -1.031 -0.530) 1.375 1.677 ( -0.159 -3.027 -0.270) 3.043 1.806 ( -0.596 -1.315 0.083) 1.446 1.827 ( -1.385 -1.556 -0.214) 2.094 1.859 ( 0.689 -1.772 0.440) 1.952 1.880 ( 0.030 -2.824 0.388) 2.851 1.984 ( -0.785 1.320 -0.073) 1.537 2.014 ( -1.324 2.187 0.095) 2.558 2.164 ( -1.127 -5.375 -0.588) 5.523 2.172 ( -0.940 -4.719 0.393) 4.828 2.243 ( 0.788 -1.034 0.164) 1.311 2.275 ( 0.153 -1.770 -0.169) 1.785 2.330 ( -0.396 -4.850 -0.503) 4.892 2.371 ( 0.816 -4.794 0.231) 4.868 2.483 ( -0.503 1.269 -0.101) 1.368 2.509 ( -0.328 1.515 -0.070) 1.552 2.544 ( 0.037 -1.772 0.115) 1.776 2.586 ( -0.098 -0.929 0.092) 0.938 2.629 ( -0.010 0.762 -0.213) 0.791 2.710 ( 0.578 1.521 0.486) 1.698 2.745 ( -0.133 -3.051 0.025) 3.054 2.789 ( -0.233 -2.633 -0.004) 2.643 2.867 ( 0.006 0.586 -0.042) 0.588 2.882 ( -0.116 -0.056 -0.174) 0.217 2.928 ( -0.002 0.743 0.073) 0.747 2.932 ( 0.092 0.361 -0.022) 0.373 3.524 ( -0.067 0.855 -0.046) 0.859 3.569 ( 0.074 -1.316 0.495) 1.408 3.584 ( 0.128 0.375 -0.477) 0.620 3.625 ( 0.381 -1.846 0.145) 1.890 4.524 ( 0.063 1.561 -0.185) 1.573 4.551 ( 0.044 1.900 0.115) 1.904 4.626 ( 0.504 -3.301 -0.007) 3.340 4.646 ( 0.174 -2.774 0.002) 2.779 5.385 ( -1.836 3.979 -0.958) 4.486 5.398 ( 1.717 1.900 1.550) 2.993 5.564 ( -3.643 -3.059 -1.617) 5.025 5.690 ( 0.751 -6.235 1.613) 6.484 6.124 ( -0.522 1.784 0.260) 1.877 6.254 ( 0.823 -5.126 0.166) 5.194 6.266 ( -0.472 -5.122 0.368) 5.157 6.456 ( -0.295 -9.641 -0.805) 9.679 6.613 ( 1.061 3.780 2.836) 4.843 6.652 ( -0.268 3.241 -1.058) 3.420 6.682 ( 0.971 1.085 0.885) 1.704 6.728 ( -1.808 0.916 -3.167) 3.760 ======================= Grid point 20 (13/55) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.000 -8.923 0.000) 8.923 0.828 ( 0.000 8.923 0.000) 8.923 0.951 ( 0.000 -3.963 0.000) 3.963 0.951 ( 0.000 3.963 0.000) 3.963 1.002 ( 0.000 -7.495 0.000) 7.495 1.002 ( 0.000 7.495 0.000) 7.495 1.013 ( 0.000 -0.429 0.000) 0.429 1.013 ( 0.000 0.429 0.000) 0.429 1.099 ( 0.000 -3.027 0.000) 3.027 1.099 ( 0.000 3.027 0.000) 3.027 1.164 ( 0.000 -3.055 0.000) 3.055 1.164 ( 0.000 3.055 0.000) 3.055 1.236 ( 0.000 -0.468 0.000) 0.468 1.236 ( 0.000 0.468 0.000) 0.468 1.245 ( 0.000 -0.120 0.000) 0.120 1.245 ( 0.000 0.120 0.000) 0.120 1.433 ( 0.000 -1.534 0.000) 1.534 1.433 ( 0.000 1.534 0.000) 1.534 1.467 ( 0.000 -3.155 0.000) 3.155 1.467 ( 0.000 3.155 0.000) 3.155 1.501 ( 0.000 -1.654 0.000) 1.654 1.501 ( 0.000 1.654 0.000) 1.654 1.564 ( 0.000 -0.974 0.000) 0.974 1.564 ( 0.000 0.974 0.000) 0.974 1.613 ( 0.000 -1.946 0.000) 1.946 1.613 ( 0.000 1.946 0.000) 1.946 1.653 ( 0.000 -0.715 0.000) 0.715 1.653 ( 0.000 0.715 0.000) 0.715 1.811 ( 0.000 -0.748 0.000) 0.748 1.811 ( 0.000 0.748 0.000) 0.748 1.830 ( 0.000 -0.974 0.000) 0.974 1.830 ( 0.000 0.974 0.000) 0.974 2.127 ( 0.000 -3.975 0.000) 3.975 2.127 ( 0.000 3.975 0.000) 3.975 2.143 ( 0.000 -4.591 0.000) 4.591 2.143 ( 0.000 4.591 0.000) 4.591 2.237 ( 0.000 -4.041 0.000) 4.041 2.237 ( 0.000 4.041 0.000) 4.041 2.276 ( 0.000 -2.337 0.000) 2.337 2.276 ( 0.000 2.337 0.000) 2.337 2.525 ( 0.000 -1.253 0.000) 1.253 2.525 ( 0.000 1.253 0.000) 1.253 2.565 ( 0.000 -1.317 0.000) 1.317 2.565 ( 0.000 1.317 0.000) 1.317 2.673 ( 0.000 -2.801 0.000) 2.801 2.673 ( 0.000 2.801 0.000) 2.801 2.742 ( 0.000 -3.360 0.000) 3.360 2.742 ( 0.000 3.360 0.000) 3.360 2.880 ( 0.000 -0.125 0.000) 0.125 2.880 ( 0.000 0.125 0.000) 0.125 2.933 ( 0.000 -0.010 0.000) 0.010 2.933 ( 0.000 0.010 0.000) 0.010 3.541 ( 0.000 -0.772 0.000) 0.772 3.541 ( 0.000 0.772 0.000) 0.772 3.580 ( 0.000 -0.364 0.000) 0.364 3.580 ( 0.000 0.364 0.000) 0.364 4.558 ( 0.000 -1.732 0.000) 1.732 4.558 ( 0.000 1.732 0.000) 1.732 4.581 ( 0.000 -2.200 0.000) 2.200 4.581 ( 0.000 2.200 0.000) 2.200 5.474 ( 0.000 -8.143 0.000) 8.143 5.474 ( 0.000 8.143 0.000) 8.143 5.608 ( 0.000 -6.910 0.000) 6.910 5.608 ( 0.000 6.910 0.000) 6.910 6.174 ( 0.000 -2.696 0.000) 2.696 6.174 ( 0.000 2.696 0.000) 2.696 6.257 ( 0.000 -8.105 0.000) 8.105 6.257 ( 0.000 8.105 0.000) 8.105 6.618 ( 0.000 -0.155 0.000) 0.155 6.618 ( 0.000 0.155 0.000) 0.155 6.787 ( 0.000 -2.297 0.000) 2.297 6.787 ( 0.000 2.297 0.000) 2.297 ======================= Grid point 22 (14/55) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.572 -7.511 1.416) 7.664 0.838 ( 0.572 7.511 1.416) 7.664 0.946 ( -0.781 -3.594 -0.026) 3.678 0.946 ( -0.781 3.594 -0.026) 3.678 0.980 ( -1.934 -7.102 -0.534) 7.380 0.980 ( -1.934 7.102 -0.534) 7.380 1.009 ( 0.019 -2.470 0.199) 2.478 1.009 ( 0.019 2.470 0.199) 2.478 1.096 ( -1.145 -3.025 0.282) 3.247 1.096 ( -1.145 3.025 0.282) 3.247 1.134 ( -2.108 -1.651 -0.733) 2.776 1.134 ( -2.108 1.651 -0.733) 2.776 1.231 ( -0.345 -0.779 -0.018) 0.852 1.231 ( -0.345 0.779 -0.018) 0.852 1.259 ( 1.364 -0.575 -0.013) 1.480 1.259 ( 1.364 0.575 -0.013) 1.480 1.433 ( -0.265 -0.869 0.594) 1.085 1.433 ( -0.265 0.869 0.594) 1.085 1.463 ( -0.168 -2.667 -0.291) 2.688 1.463 ( -0.168 2.667 -0.291) 2.688 1.515 ( 1.234 -1.599 0.219) 2.032 1.515 ( 1.234 1.599 0.219) 2.032 1.560 ( 0.328 -1.183 -0.967) 1.563 1.560 ( 0.328 1.183 -0.967) 1.563 1.632 ( 0.994 -1.412 0.525) 1.804 1.632 ( 0.994 1.412 0.525) 1.804 1.654 ( 0.235 -0.535 -0.507) 0.774 1.654 ( 0.235 0.535 -0.507) 0.774 1.812 ( 0.178 -0.804 0.159) 0.838 1.812 ( 0.178 0.804 0.159) 0.838 1.831 ( -0.315 -0.972 0.964) 1.405 1.831 ( -0.315 0.972 0.964) 1.405 2.100 ( -2.586 -4.995 -0.683) 5.666 2.100 ( -2.586 4.995 -0.683) 5.666 2.117 ( -2.056 -3.417 0.204) 3.993 2.117 ( -2.056 3.417 0.204) 3.993 2.242 ( 0.466 -3.199 -0.392) 3.256 2.242 ( 0.466 3.199 -0.392) 3.256 2.282 ( 0.311 -1.752 0.086) 1.782 2.282 ( 0.311 1.752 0.086) 1.782 2.517 ( -0.583 -1.215 -0.150) 1.356 2.517 ( -0.583 1.215 -0.150) 1.356 2.560 ( -0.491 -1.871 0.150) 1.940 2.560 ( -0.491 1.871 0.150) 1.940 2.672 ( -0.091 -3.033 0.109) 3.037 2.672 ( -0.091 3.033 0.109) 3.037 2.744 ( 0.076 -2.709 0.195) 2.717 2.744 ( 0.076 2.709 0.195) 2.717 2.879 ( -0.038 -0.435 -0.171) 0.469 2.879 ( -0.038 0.435 -0.171) 0.469 2.934 ( 0.098 -0.098 0.029) 0.141 2.934 ( 0.098 0.098 0.029) 0.141 3.542 ( 0.123 -0.980 -0.131) 0.996 3.542 ( 0.123 0.980 -0.131) 0.996 3.587 ( 0.517 -0.628 0.200) 0.837 3.587 ( 0.517 0.628 0.200) 0.837 4.560 ( 0.359 -2.106 -0.350) 2.165 4.560 ( 0.359 2.106 -0.350) 2.165 4.588 ( 0.395 -2.332 0.341) 2.390 4.588 ( 0.395 2.332 0.341) 2.390 5.478 ( -0.213 -7.307 0.751) 7.348 5.478 ( -0.214 7.307 0.751) 7.348 5.573 ( -2.687 -5.810 -0.263) 6.407 5.573 ( -2.687 5.810 -0.263) 6.407 6.181 ( 0.484 -2.178 0.725) 2.346 6.181 ( 0.484 2.178 0.725) 2.346 6.257 ( 0.133 -8.225 -0.857) 8.271 6.257 ( 0.133 8.225 -0.857) 8.271 6.632 ( 0.796 -0.871 1.765) 2.123 6.632 ( 0.796 0.871 1.765) 2.123 6.766 ( -1.247 -2.124 -2.081) 3.225 6.766 ( -1.247 2.124 -2.081) 3.225 ======================= Grid point 24 (15/55) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 1.127 -4.033 1.547) 4.464 0.866 ( 1.127 4.033 1.547) 4.464 0.926 ( -0.845 -2.429 -0.061) 2.573 0.926 ( -0.845 2.429 -0.061) 2.573 0.939 ( -1.674 -3.073 -0.825) 3.595 0.939 ( -1.674 3.073 -0.825) 3.595 1.003 ( -0.578 -4.175 -0.266) 4.223 1.003 ( -0.578 4.175 -0.266) 4.223 1.069 ( -0.954 -2.680 -0.254) 2.856 1.069 ( -0.954 2.680 -0.254) 2.856 1.103 ( -0.622 -2.603 0.284) 2.692 1.103 ( -0.622 2.603 0.284) 2.692 1.229 ( 0.019 -1.189 -0.080) 1.191 1.229 ( 0.019 1.189 -0.080) 1.191 1.283 ( 0.830 -0.219 -0.067) 0.861 1.283 ( 0.830 0.219 -0.067) 0.861 1.429 ( -0.381 -0.653 0.354) 0.834 1.429 ( -0.381 0.653 0.354) 0.834 1.461 ( 0.118 -1.814 -0.145) 1.824 1.461 ( 0.118 1.814 -0.145) 1.824 1.545 ( 1.285 -1.923 0.331) 2.337 1.545 ( 1.285 1.923 0.331) 2.337 1.568 ( 0.703 -1.118 -0.439) 1.392 1.568 ( 0.703 1.118 -0.439) 1.392 1.637 ( -0.192 -0.593 -0.186) 0.650 1.637 ( -0.192 0.593 -0.186) 0.650 1.653 ( -0.252 -1.432 -0.109) 1.458 1.653 ( -0.252 1.432 -0.109) 1.458 1.820 ( -0.054 -1.997 -0.093) 2.000 1.820 ( -0.054 1.997 -0.093) 2.000 1.829 ( 0.028 -1.282 0.766) 1.494 1.829 ( 0.028 1.282 0.766) 1.494 2.051 ( -1.430 -5.251 -0.339) 5.453 2.051 ( -1.430 5.251 -0.339) 5.453 2.081 ( -1.435 -4.221 0.046) 4.458 2.081 ( -1.435 4.221 0.046) 4.458 2.246 ( 0.172 -2.094 -0.275) 2.119 2.246 ( 0.172 2.094 -0.275) 2.119 2.285 ( 0.015 -2.645 -0.017) 2.645 2.285 ( 0.015 2.645 -0.017) 2.645 2.510 ( -0.109 -1.460 0.002) 1.464 2.510 ( -0.109 1.460 0.002) 1.464 2.553 ( -0.271 -2.326 0.120) 2.344 2.553 ( -0.271 2.326 0.120) 2.344 2.672 ( -0.038 -3.412 0.130) 3.415 2.672 ( -0.038 3.412 0.130) 3.415 2.746 ( -0.006 -1.887 0.031) 1.887 2.746 ( -0.006 1.887 0.031) 1.887 2.877 ( -0.033 -0.438 -0.100) 0.451 2.877 ( -0.033 0.438 -0.100) 0.451 2.936 ( 0.032 -0.063 0.017) 0.072 2.936 ( 0.032 0.063 0.017) 0.072 3.543 ( 0.065 -1.188 -0.083) 1.193 3.543 ( 0.065 1.188 -0.083) 1.193 3.597 ( 0.315 -0.961 0.120) 1.018 3.597 ( 0.315 0.961 0.120) 1.018 4.565 ( 0.267 -2.639 -0.144) 2.656 4.565 ( 0.267 2.639 -0.144) 2.656 4.595 ( 0.135 -2.414 0.107) 2.421 4.595 ( 0.135 2.414 0.107) 2.421 5.460 ( -1.262 -4.885 -0.447) 5.065 5.460 ( -1.262 4.885 -0.447) 5.065 5.546 ( -0.428 -7.767 0.835) 7.824 5.546 ( -0.428 7.767 0.835) 7.824 6.198 ( 0.499 -1.012 0.854) 1.415 6.198 ( 0.499 1.012 0.854) 1.415 6.248 ( -0.249 -8.425 -0.965) 8.484 6.248 ( -0.249 8.425 -0.965) 8.484 6.666 ( 1.045 -1.232 2.455) 2.939 6.666 ( 1.045 1.232 2.455) 2.939 6.723 ( -1.248 -1.681 -2.683) 3.404 6.723 ( -1.248 1.681 -2.683) 3.404 ======================= Grid point 45 (16/55) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.169 ( 2.394 0.000 8.897) 9.214 0.193 ( 1.225 0.000 9.804) 9.880 0.330 ( -0.439 0.000 15.055) 15.062 0.494 ( -1.779 0.000 -3.678) 4.085 0.496 ( 1.224 0.000 -4.743) 4.898 0.628 ( 0.404 0.000 1.296) 1.358 0.736 ( 0.031 0.000 -2.000) 2.001 0.806 ( -2.097 0.000 -3.148) 3.782 0.983 ( -1.639 0.000 -1.341) 2.118 0.996 ( 1.266 0.000 -0.011) 1.266 1.056 ( -0.028 0.000 -0.710) 0.711 1.060 ( 1.512 0.000 -0.787) 1.704 1.191 ( 0.434 0.000 1.166) 1.244 1.270 ( -0.907 0.000 -1.853) 2.063 1.272 ( 0.050 0.000 0.602) 0.604 1.279 ( 0.763 0.000 -0.306) 0.822 1.336 ( 0.025 0.000 1.248) 1.248 1.402 ( 0.335 0.000 -1.850) 1.880 1.443 ( 1.509 0.000 0.961) 1.789 1.446 ( -1.062 0.000 0.291) 1.102 1.519 ( -0.462 0.000 1.891) 1.946 1.597 ( 0.176 0.000 -1.725) 1.734 1.657 ( 0.947 0.000 1.548) 1.815 1.715 ( -0.343 0.000 0.301) 0.456 1.716 ( -0.518 0.000 -0.496) 0.717 1.765 ( 0.412 0.000 -2.002) 2.044 1.803 ( -0.861 0.000 1.072) 1.375 1.852 ( -0.686 0.000 1.781) 1.909 1.853 ( 1.055 0.000 -0.977) 1.438 1.928 ( 0.565 0.000 -1.134) 1.267 2.002 ( 0.568 0.000 -0.240) 0.616 2.009 ( -0.028 0.000 -0.334) 0.335 2.043 ( 0.240 0.000 0.716) 0.755 2.070 ( -0.310 0.000 -0.378) 0.489 2.126 ( -1.511 0.000 0.985) 1.803 2.169 ( 1.087 0.000 -0.800) 1.350 2.350 ( 0.210 0.000 0.428) 0.476 2.362 ( 0.626 0.000 0.021) 0.626 2.364 ( -1.116 0.000 0.930) 1.453 2.406 ( 0.225 0.000 -0.716) 0.751 2.522 ( 0.121 0.000 0.924) 0.932 2.565 ( -0.027 0.000 -0.696) 0.697 2.565 ( -0.278 0.000 0.088) 0.291 2.586 ( -0.518 0.000 -0.440) 0.680 2.618 ( 1.081 0.000 -0.435) 1.165 2.624 ( -0.752 0.000 -0.842) 1.129 2.788 ( 0.336 0.000 0.954) 1.011 2.798 ( -0.098 0.000 0.333) 0.347 2.864 ( -0.318 0.000 0.095) 0.332 2.880 ( -0.162 0.000 -0.477) 0.504 2.898 ( 1.122 0.000 0.659) 1.301 2.920 ( -0.838 0.000 -0.255) 0.876 3.488 ( -0.509 0.000 0.677) 0.846 3.525 ( 0.585 0.000 -0.899) 1.073 3.621 ( -0.039 0.000 1.074) 1.075 3.673 ( 0.255 0.000 -1.128) 1.156 4.498 ( 0.342 0.000 0.302) 0.456 4.513 ( -0.377 0.000 -0.312) 0.489 4.732 ( 2.174 0.000 0.168) 2.180 4.741 ( -0.442 0.000 -0.227) 0.497 5.415 ( -2.183 0.000 0.055) 2.183 5.441 ( 3.800 0.000 -1.322) 4.023 5.615 ( 22.089 0.000 1.919) 22.172 5.672 ( -4.717 0.000 -0.602) 4.755 6.075 ( -1.640 0.000 4.789) 5.062 6.230 ( -0.863 0.000 1.559) 1.781 6.263 ( 1.541 0.000 -2.725) 3.131 6.325 ( 2.576 0.000 -2.262) 3.428 6.591 ( -0.158 0.000 -0.027) 0.160 6.602 ( 0.514 0.000 -0.752) 0.911 7.000 ( -17.807 0.000 0.398) 17.812 7.023 ( 4.414 0.000 -0.530) 4.446 ======================= Grid point 46 (17/55) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 4.640 0.000 5.532) 7.220 0.346 ( 8.995 0.000 4.592) 10.099 0.459 ( 4.201 0.000 -5.044) 6.564 0.510 ( 3.471 0.000 -2.697) 4.396 0.558 ( 8.375 0.000 9.006) 12.299 0.620 ( -4.381 0.000 0.187) 4.385 0.680 ( -4.304 0.000 0.223) 4.309 0.788 ( 4.744 0.000 -4.491) 6.533 0.916 ( -3.937 0.000 -0.586) 3.980 1.016 ( 0.371 0.000 0.905) 0.978 1.063 ( 1.606 0.000 -1.801) 2.413 1.102 ( 2.958 0.000 -0.678) 3.035 1.201 ( -1.266 0.000 0.883) 1.544 1.238 ( -0.899 0.000 -2.070) 2.257 1.273 ( 0.865 0.000 1.084) 1.387 1.281 ( -0.168 0.000 0.007) 0.168 1.346 ( -0.320 0.000 1.189) 1.232 1.398 ( -1.069 0.000 -1.553) 1.885 1.407 ( -2.762 0.000 -0.008) 2.762 1.452 ( 0.310 0.000 -0.070) 0.317 1.537 ( 0.336 0.000 1.481) 1.519 1.585 ( -0.152 0.000 -1.394) 1.402 1.665 ( -3.665 0.000 -1.364) 3.911 1.673 ( -0.572 0.000 1.804) 1.892 1.687 ( -2.325 0.000 0.845) 2.474 1.739 ( -1.137 0.000 -1.593) 1.957 1.804 ( 0.518 0.000 1.223) 1.329 1.866 ( 0.543 0.000 1.651) 1.738 1.870 ( 1.268 0.000 -1.432) 1.913 1.941 ( 1.112 0.000 -1.027) 1.514 2.001 ( -0.556 0.000 -0.855) 1.020 2.012 ( 0.387 0.000 0.330) 0.509 2.038 ( -0.838 0.000 1.120) 1.399 2.040 ( -1.686 0.000 -1.205) 2.072 2.129 ( 1.164 0.000 0.810) 1.418 2.206 ( 2.618 0.000 -0.464) 2.659 2.356 ( -0.972 0.000 1.230) 1.568 2.388 ( 2.799 0.000 0.589) 2.860 2.401 ( -0.244 0.000 -0.753) 0.792 2.404 ( 2.939 0.000 -1.256) 3.196 2.528 ( -0.125 0.000 0.852) 0.861 2.555 ( -0.305 0.000 -0.944) 0.992 2.560 ( -0.336 0.000 0.849) 0.913 2.570 ( -0.434 0.000 -0.466) 0.637 2.612 ( 0.094 0.000 -0.744) 0.750 2.640 ( 1.011 0.000 0.182) 1.027 2.788 ( -1.060 0.000 -0.103) 1.065 2.794 ( -0.331 0.000 0.711) 0.785 2.864 ( 0.178 0.000 0.211) 0.276 2.878 ( 0.115 0.000 -0.351) 0.370 2.896 ( -0.800 0.000 -0.432) 0.909 2.924 ( 0.737 0.000 0.598) 0.949 3.476 ( -1.221 0.000 0.612) 1.366 3.525 ( -0.071 0.000 -0.798) 0.802 3.633 ( 0.222 0.000 1.258) 1.278 3.684 ( 1.378 0.000 -1.857) 2.313 4.503 ( -0.212 0.000 0.370) 0.427 4.506 ( -0.036 0.000 -0.623) 0.624 4.736 ( 0.258 0.000 -0.470) 0.536 4.757 ( 0.665 0.000 -0.177) 0.688 5.386 ( 0.465 0.000 -0.243) 0.524 5.502 ( 3.444 0.000 -0.533) 3.485 5.568 ( -4.024 0.000 -2.693) 4.842 5.915 ( 6.861 0.000 -8.686) 11.069 6.079 ( -1.927 0.000 4.873) 5.240 6.217 ( -0.807 0.000 1.125) 1.385 6.299 ( 3.141 0.000 -2.874) 4.257 6.385 ( 5.541 0.000 -5.311) 7.675 6.545 ( -5.397 0.000 0.934) 5.477 6.592 ( -0.827 0.000 -0.640) 1.046 6.729 ( -8.067 0.000 9.022) 12.102 7.084 ( 0.729 0.000 1.312) 1.501 ======================= Grid point 47 (18/55) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 4.166 0.000 -0.504) 4.197 0.480 ( -1.398 0.000 -5.874) 6.038 0.508 ( 3.473 0.000 -2.189) 4.105 0.531 ( 3.114 0.000 3.287) 4.528 0.594 ( 2.042 0.000 2.938) 3.578 0.603 ( -3.931 0.000 4.723) 6.145 0.725 ( 2.393 0.000 2.691) 3.601 0.846 ( -2.116 0.000 2.202) 3.054 0.868 ( 4.403 0.000 -4.750) 6.476 1.013 ( -0.533 0.000 -1.423) 1.520 1.095 ( 2.315 0.000 -0.032) 2.316 1.150 ( 1.464 0.000 -0.088) 1.466 1.167 ( -2.160 0.000 0.830) 2.314 1.217 ( 0.969 0.000 -2.175) 2.381 1.273 ( -0.645 0.000 -0.912) 1.118 1.299 ( 0.021 0.000 -0.588) 0.588 1.321 ( -2.144 0.000 1.086) 2.403 1.344 ( -2.199 0.000 -0.571) 2.272 1.375 ( -0.581 0.000 1.245) 1.374 1.466 ( 1.034 0.000 -1.277) 1.644 1.535 ( -0.939 0.000 0.825) 1.250 1.585 ( 0.938 0.000 0.658) 1.146 1.601 ( -1.369 0.000 -1.254) 1.857 1.658 ( -1.209 0.000 1.005) 1.572 1.667 ( -1.063 0.000 1.118) 1.543 1.712 ( -0.445 0.000 -0.987) 1.082 1.824 ( 0.110 0.000 1.418) 1.423 1.884 ( 0.126 0.000 1.362) 1.367 1.887 ( 1.494 0.000 -1.461) 2.090 1.948 ( 0.494 0.000 -1.058) 1.168 1.980 ( -0.620 0.000 -0.842) 1.045 1.992 ( -1.502 0.000 -0.526) 1.592 2.036 ( -0.305 0.000 0.973) 1.020 2.036 ( 1.031 0.000 -0.251) 1.061 2.162 ( 1.128 0.000 1.187) 1.637 2.240 ( 1.097 0.000 -1.038) 1.510 2.345 ( -0.883 0.000 1.109) 1.417 2.391 ( -0.033 0.000 -0.871) 0.871 2.432 ( 0.781 0.000 0.530) 0.944 2.441 ( 1.671 0.000 -0.717) 1.818 2.532 ( -0.129 0.000 0.769) 0.780 2.550 ( 0.315 0.000 -0.611) 0.688 2.561 ( -0.316 0.000 0.834) 0.891 2.571 ( 0.575 0.000 0.042) 0.576 2.616 ( 0.560 0.000 -0.128) 0.574 2.649 ( -0.162 0.000 -0.216) 0.270 2.768 ( -0.468 0.000 0.126) 0.484 2.787 ( -0.651 0.000 0.321) 0.725 2.870 ( 0.196 0.000 0.298) 0.357 2.878 ( 0.180 0.000 0.216) 0.281 2.892 ( 0.173 0.000 -0.236) 0.292 2.927 ( -0.434 0.000 -0.415) 0.601 3.458 ( -0.863 0.000 0.675) 1.096 3.513 ( -0.270 0.000 -1.211) 1.241 3.640 ( -0.369 0.000 1.119) 1.178 3.696 ( 1.093 0.000 -1.734) 2.050 4.497 ( -0.411 0.000 -0.023) 0.411 4.503 ( 0.157 0.000 -0.614) 0.634 4.743 ( 0.520 0.000 -0.016) 0.521 4.762 ( -0.011 0.000 -0.170) 0.171 5.451 ( 4.460 0.000 2.613) 5.169 5.499 ( -1.973 0.000 0.796) 2.127 5.547 ( 1.540 0.000 -1.821) 2.385 5.881 ( -2.204 0.000 -7.328) 7.652 6.088 ( -0.384 0.000 6.436) 6.447 6.217 ( -0.164 0.000 1.093) 1.105 6.332 ( 2.505 0.000 -3.137) 4.015 6.364 ( -4.284 0.000 -1.032) 4.406 6.520 ( 2.905 0.000 -2.680) 3.952 6.567 ( -1.002 0.000 -1.301) 1.642 6.733 ( 0.450 0.000 7.305) 7.319 7.061 ( -2.447 0.000 -1.785) 3.029 ======================= Grid point 48 (19/55) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -6.396 0.000 -0.824) 6.449 0.411 ( -1.879 0.000 -2.160) 2.863 0.481 ( -7.448 0.000 -1.361) 7.571 0.581 ( 2.919 0.000 1.401) 3.238 0.605 ( -0.148 0.000 3.381) 3.384 0.665 ( -8.259 0.000 0.664) 8.286 0.700 ( 4.671 0.000 3.994) 6.146 0.855 ( -1.797 0.000 -2.041) 2.719 0.890 ( 3.025 0.000 0.698) 3.104 0.985 ( -0.383 0.000 -3.170) 3.193 1.123 ( -1.980 0.000 2.137) 2.914 1.134 ( -1.911 0.000 -1.318) 2.322 1.154 ( 2.044 0.000 -0.245) 2.059 1.239 ( 0.547 0.000 -1.590) 1.681 1.259 ( 1.326 0.000 -0.085) 1.329 1.261 ( -1.606 0.000 -1.003) 1.893 1.320 ( 0.550 0.000 0.263) 0.609 1.352 ( 2.799 0.000 -0.115) 2.801 1.393 ( 1.221 0.000 1.858) 2.224 1.467 ( 0.368 0.000 -2.738) 2.763 1.524 ( -1.068 0.000 1.786) 2.081 1.590 ( 0.594 0.000 -1.012) 1.174 1.635 ( 2.875 0.000 1.663) 3.321 1.641 ( -1.137 0.000 -0.773) 1.375 1.664 ( 0.607 0.000 1.327) 1.459 1.718 ( 1.634 0.000 -0.897) 1.864 1.820 ( -1.319 0.000 1.275) 1.835 1.884 ( -1.012 0.000 1.463) 1.779 1.896 ( 0.048 0.000 -1.307) 1.308 1.946 ( -0.012 0.000 -1.160) 1.160 1.976 ( 0.472 0.000 -0.764) 0.898 1.980 ( 1.144 0.000 -0.566) 1.276 2.032 ( -0.690 0.000 0.538) 0.875 2.053 ( 0.687 0.000 0.140) 0.701 2.174 ( -0.925 0.000 1.696) 1.932 2.227 ( -1.376 0.000 -1.528) 2.056 2.342 ( -0.113 0.000 1.065) 1.071 2.391 ( 0.670 0.000 -0.838) 1.073 2.423 ( -1.830 0.000 0.081) 1.832 2.458 ( 0.282 0.000 -0.346) 0.447 2.528 ( -0.662 0.000 0.445) 0.798 2.557 ( -0.525 0.000 0.674) 0.854 2.557 ( 0.666 0.000 -0.156) 0.684 2.582 ( 0.425 0.000 0.106) 0.438 2.626 ( 0.430 0.000 0.401) 0.588 2.636 ( -0.706 0.000 -0.704) 0.997 2.777 ( 0.816 0.000 0.469) 0.942 2.779 ( -0.264 0.000 -0.052) 0.269 2.872 ( -0.195 0.000 0.401) 0.446 2.889 ( 0.103 0.000 -0.004) 0.104 2.895 ( 0.745 0.000 0.578) 0.943 2.910 ( -0.755 0.000 -1.079) 1.317 3.458 ( 0.385 0.000 0.860) 0.943 3.506 ( 0.604 0.000 -1.408) 1.532 3.634 ( -0.894 0.000 0.919) 1.282 3.701 ( 0.605 0.000 -1.562) 1.675 4.492 ( -0.053 0.000 -0.132) 0.142 4.503 ( 0.325 0.000 -0.558) 0.646 4.751 ( 0.108 0.000 0.293) 0.313 4.755 ( -0.478 0.000 -0.490) 0.684 5.455 ( -1.704 0.000 2.102) 2.706 5.525 ( -2.171 0.000 -2.248) 3.125 5.601 ( 5.309 0.000 6.009) 8.019 5.790 ( -1.329 0.000 -10.811) 10.892 6.129 ( -1.113 0.000 5.635) 5.744 6.216 ( -0.467 0.000 0.504) 0.687 6.284 ( -1.853 0.000 -2.436) 3.061 6.347 ( 0.031 0.000 -1.395) 1.396 6.549 ( 0.922 0.000 -2.472) 2.638 6.555 ( 2.047 0.000 -1.355) 2.455 6.824 ( 3.248 0.000 10.289) 10.790 6.996 ( -1.282 0.000 -4.896) 5.061 ======================= Grid point 49 (20/55) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( -9.099 0.000 3.676) 9.813 0.247 ( -11.466 0.000 1.674) 11.588 0.424 ( -14.816 0.000 8.528) 17.095 0.461 ( 3.709 0.000 -1.643) 4.057 0.573 ( -3.430 0.000 -1.192) 3.631 0.693 ( -5.653 0.000 -0.708) 5.697 0.696 ( 4.747 0.000 -0.902) 4.832 0.836 ( 0.812 0.000 -0.608) 1.015 0.962 ( 3.147 0.000 0.676) 3.219 0.974 ( 1.279 0.000 -2.206) 2.550 1.081 ( -2.109 0.000 -1.668) 2.688 1.082 ( -2.672 0.000 0.783) 2.785 1.187 ( 0.471 0.000 -0.048) 0.473 1.248 ( 0.856 0.000 0.636) 1.066 1.250 ( 1.755 0.000 -0.889) 1.967 1.285 ( 0.699 0.000 -0.072) 0.703 1.331 ( 0.011 0.000 0.869) 0.869 1.399 ( 1.846 0.000 -0.531) 1.920 1.435 ( 1.550 0.000 1.226) 1.976 1.438 ( -1.289 0.000 -2.625) 2.925 1.520 ( -0.880 0.000 2.358) 2.517 1.598 ( 0.821 0.000 -1.373) 1.599 1.631 ( 0.906 0.000 -0.432) 1.004 1.695 ( 1.556 0.000 0.805) 1.752 1.696 ( 2.383 0.000 0.420) 2.420 1.748 ( 1.969 0.000 -1.307) 2.364 1.806 ( -0.693 0.000 1.308) 1.480 1.869 ( -1.768 0.000 1.812) 2.532 1.871 ( -1.350 0.000 -1.524) 2.036 1.935 ( -0.274 0.000 -1.086) 1.120 1.990 ( 1.073 0.000 -0.625) 1.242 2.006 ( 1.170 0.000 -0.162) 1.181 2.024 ( 0.207 0.000 0.180) 0.275 2.065 ( 0.593 0.000 -0.100) 0.601 2.155 ( -2.142 0.000 1.700) 2.735 2.184 ( -1.584 0.000 -1.401) 2.115 2.352 ( 0.254 0.000 1.221) 1.247 2.375 ( -2.525 0.000 0.124) 2.528 2.402 ( 0.685 0.000 -0.695) 0.976 2.432 ( -2.546 0.000 -1.985) 3.229 2.519 ( -0.404 0.000 0.470) 0.619 2.558 ( 0.234 0.000 0.672) 0.712 2.566 ( 0.397 0.000 -0.585) 0.707 2.589 ( 0.284 0.000 -0.113) 0.306 2.619 ( -0.457 0.000 -0.766) 0.892 2.636 ( 0.017 0.000 0.309) 0.309 2.777 ( 0.150 0.000 0.218) 0.264 2.792 ( 0.395 0.000 0.364) 0.538 2.871 ( -0.333 0.000 0.470) 0.576 2.885 ( -0.047 0.000 -0.378) 0.381 2.889 ( -0.377 0.000 -0.726) 0.818 2.919 ( 0.742 0.000 0.683) 1.009 3.479 ( 0.839 0.000 1.108) 1.390 3.515 ( 1.072 0.000 -1.153) 1.575 3.623 ( -0.774 0.000 0.907) 1.192 3.695 ( -0.200 0.000 -1.851) 1.862 4.492 ( 0.165 0.000 -0.039) 0.170 4.509 ( 0.566 0.000 -0.165) 0.589 4.734 ( -1.275 0.000 -1.046) 1.649 4.750 ( -0.373 0.000 0.219) 0.433 5.443 ( -1.442 0.000 1.952) 2.427 5.469 ( -1.844 0.000 -1.117) 2.156 5.602 ( -10.379 0.000 -16.143) 19.191 5.703 ( 0.745 0.000 4.428) 4.490 6.093 ( -3.906 0.000 4.258) 5.778 6.217 ( 0.526 0.000 0.192) 0.560 6.291 ( 2.322 0.000 -0.749) 2.440 6.303 ( -3.015 0.000 -1.220) 3.253 6.576 ( 2.733 0.000 -1.524) 3.129 6.580 ( 1.100 0.000 -0.160) 1.112 6.969 ( 2.272 0.000 -4.603) 5.133 7.007 ( 7.966 0.000 10.358) 13.067 ======================= Grid point 50 (21/55) ======================= q-point: ( 0.00 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 1.523 11.467 4.660) 12.471 0.313 ( -1.743 8.830 7.232) 11.546 0.502 ( -1.940 10.840 1.423) 11.104 0.550 ( 2.985 8.454 -0.175) 8.968 0.603 ( 1.099 8.369 -2.550) 8.818 0.683 ( -1.556 5.766 0.896) 6.040 0.770 ( -1.397 2.474 -2.133) 3.553 0.805 ( 0.037 1.765 -1.640) 2.409 1.040 ( -0.250 2.829 0.727) 2.932 1.043 ( -0.566 5.075 -0.200) 5.110 1.093 ( 0.579 2.103 -1.432) 2.609 1.107 ( 1.057 1.848 -1.294) 2.491 1.223 ( 0.066 2.060 0.287) 2.081 1.252 ( -0.036 -1.134 -0.222) 1.156 1.283 ( 0.428 1.322 0.490) 1.473 1.296 ( 0.319 -2.053 1.061) 2.333 1.326 ( -0.362 3.343 -0.542) 3.406 1.373 ( 0.122 -2.906 -1.481) 3.263 1.483 ( -0.858 -0.458 1.089) 1.460 1.499 ( -0.635 0.908 1.059) 1.532 1.527 ( 1.245 -0.149 -0.032) 1.254 1.582 ( 0.101 -1.509 -1.878) 2.411 1.634 ( 0.750 -2.115 1.743) 2.842 1.706 ( -0.686 -1.146 -0.789) 1.551 1.713 ( -0.279 -0.227 -0.026) 0.361 1.737 ( -0.409 -1.936 -1.261) 2.346 1.794 ( -1.338 -2.756 0.502) 3.104 1.822 ( 1.423 -3.832 -0.718) 4.150 1.919 ( 0.264 -0.357 -0.125) 0.462 1.951 ( -0.060 1.827 -1.127) 2.147 1.992 ( 0.175 -1.026 0.224) 1.065 2.004 ( 0.428 -3.414 0.816) 3.536 2.037 ( 0.086 -2.837 -0.938) 2.989 2.039 ( -0.687 -0.088 -1.526) 1.676 2.170 ( -0.689 3.613 -0.104) 3.680 2.186 ( 0.650 1.718 -0.425) 1.885 2.301 ( 0.351 -1.231 0.592) 1.411 2.315 ( -0.114 -2.202 0.064) 2.206 2.405 ( -0.331 0.735 0.790) 1.129 2.439 ( 0.312 0.657 -0.665) 0.985 2.514 ( -0.000 -0.573 0.563) 0.803 2.548 ( -0.047 -2.403 -1.273) 2.720 2.567 ( -0.381 0.247 0.771) 0.895 2.597 ( 0.216 1.155 -0.226) 1.196 2.623 ( -0.024 -0.213 -0.479) 0.525 2.632 ( -0.321 0.629 -0.234) 0.744 2.802 ( -0.066 1.156 1.002) 1.531 2.824 ( 0.187 1.529 -0.049) 1.541 2.862 ( -0.222 -0.041 0.244) 0.332 2.885 ( 0.102 0.560 -0.637) 0.854 2.899 ( 0.474 -0.295 0.128) 0.573 2.912 ( -0.562 -0.637 -0.331) 0.911 3.506 ( -0.508 1.276 0.803) 1.590 3.559 ( 0.926 0.807 -1.884) 2.249 3.631 ( -0.520 -0.319 1.451) 1.573 3.675 ( 0.307 -0.309 -0.735) 0.854 4.502 ( 0.187 0.303 0.280) 0.453 4.516 ( -0.184 0.234 -0.313) 0.432 4.706 ( 0.623 -1.786 0.558) 1.972 4.727 ( -0.290 -1.466 -0.347) 1.534 5.430 ( 1.675 -4.554 2.020) 5.256 5.537 ( -0.430 -0.077 -2.669) 2.705 5.646 ( -0.756 2.517 3.236) 4.169 5.862 ( 0.326 3.599 -8.161) 8.925 6.112 ( -1.494 5.149 4.147) 6.778 6.294 ( 1.379 5.949 1.179) 6.219 6.374 ( 2.412 7.846 -4.136) 9.192 6.416 ( 2.440 5.866 -4.019) 7.518 6.547 ( 0.426 -3.545 0.507) 3.606 6.572 ( -0.538 -3.147 -0.836) 3.300 6.792 ( -7.952 -9.701 3.595) 13.049 6.915 ( 3.384 -9.481 -2.089) 10.281 ======================= Grid point 51 (22/55) ======================= q-point: ( 0.20 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 3.436 5.317 5.435) 8.343 0.394 ( 6.751 6.319 3.528) 9.897 0.514 ( 4.442 4.957 -2.630) 7.157 0.584 ( 2.446 8.341 -4.721) 9.892 0.637 ( -3.426 3.767 1.882) 5.429 0.683 ( 1.296 8.763 2.817) 9.295 0.703 ( -2.629 2.881 0.591) 3.945 0.809 ( 2.394 2.688 -2.509) 4.387 1.009 ( -1.714 7.225 0.223) 7.428 1.056 ( 1.347 2.536 0.433) 2.904 1.114 ( 1.754 3.978 -1.661) 4.654 1.135 ( 2.634 1.614 -0.689) 3.164 1.209 ( -1.620 0.294 0.419) 1.699 1.226 ( -1.267 -0.917 -1.232) 1.991 1.298 ( 0.259 1.221 1.302) 1.803 1.307 ( 0.028 2.372 -0.305) 2.391 1.325 ( 0.104 -0.737 0.836) 1.119 1.368 ( -0.086 -2.788 -1.537) 3.185 1.454 ( -2.317 2.086 0.232) 3.126 1.483 ( -1.727 0.452 0.929) 2.012 1.539 ( -0.548 -0.542 0.502) 0.920 1.570 ( 0.328 -1.501 -1.572) 2.199 1.649 ( -2.290 -1.586 -0.254) 2.797 1.656 ( -1.312 -1.336 0.630) 1.975 1.680 ( -2.474 -0.922 0.218) 2.649 1.720 ( -0.510 -0.807 -0.460) 1.060 1.789 ( 0.541 -2.731 0.202) 2.791 1.845 ( 0.402 -3.124 -0.524) 3.193 1.917 ( -0.238 1.629 0.022) 1.646 1.940 ( 0.356 -0.230 -0.887) 0.983 1.982 ( -1.422 -3.062 0.616) 3.432 1.995 ( -1.773 -1.156 -0.410) 2.156 2.012 ( -0.259 -1.289 0.378) 1.368 2.024 ( -0.381 -1.759 -0.975) 2.047 2.173 ( 1.028 3.381 0.155) 3.537 2.221 ( 2.626 1.413 -0.166) 2.987 2.318 ( 0.502 -1.841 0.300) 1.931 2.328 ( 0.636 -2.568 -0.174) 2.652 2.416 ( 1.128 0.550 0.705) 1.440 2.452 ( 1.253 0.433 -0.804) 1.550 2.510 ( -0.628 -1.375 0.254) 1.532 2.539 ( -0.065 -1.524 -0.596) 1.638 2.563 ( -0.343 0.542 0.842) 1.059 2.595 ( -0.092 2.028 -0.131) 2.034 2.609 ( -0.193 -0.387 -0.595) 0.736 2.647 ( 0.957 0.401 0.272) 1.073 2.796 ( -1.108 0.744 0.486) 1.420 2.823 ( -0.177 1.847 0.008) 1.855 2.862 ( 0.045 -0.076 0.351) 0.362 2.884 ( 0.266 0.532 -0.553) 0.813 2.899 ( -0.344 0.051 -0.442) 0.562 2.914 ( 0.585 -0.790 0.458) 1.084 3.491 ( -1.371 1.375 0.647) 2.047 3.555 ( -0.138 1.349 -1.474) 2.003 3.632 ( -0.254 -0.356 1.462) 1.526 3.682 ( 0.719 -0.679 -0.919) 1.350 4.497 ( -0.629 -0.062 -0.018) 0.632 4.511 ( -0.037 0.393 -0.037) 0.397 4.724 ( 0.330 -1.337 -0.544) 1.481 4.728 ( 0.904 -2.121 0.385) 2.338 5.413 ( -2.853 -1.356 -1.098) 3.344 5.524 ( 0.316 -1.853 -0.336) 1.910 5.652 ( -0.268 3.344 1.551) 3.696 5.836 ( 0.341 0.045 -3.393) 3.411 6.093 ( -2.783 3.768 5.650) 7.340 6.320 ( 1.245 4.021 -2.381) 4.836 6.342 ( -1.937 7.565 -2.219) 8.118 6.467 ( 4.399 1.158 -4.133) 6.146 6.549 ( -1.010 -3.741 -0.748) 3.947 6.573 ( 0.609 3.317 -0.869) 3.483 6.659 ( -5.912 -5.014 5.411) 9.454 6.959 ( 1.566 -10.671 -0.802) 10.815 ======================= Grid point 52 (23/55) ======================= q-point: ( 0.40 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 3.673 3.722 0.257) 5.236 0.498 ( 1.520 2.507 -3.998) 4.958 0.578 ( 2.403 3.922 2.982) 5.481 0.592 ( -5.689 3.324 1.320) 6.720 0.616 ( 2.486 4.879 0.573) 5.506 0.643 ( 3.917 3.855 1.034) 5.592 0.718 ( -2.361 7.259 1.484) 7.776 0.832 ( 0.818 -1.137 -2.217) 2.623 1.008 ( 0.355 9.451 1.326) 9.550 1.092 ( 2.090 4.704 -0.813) 5.211 1.130 ( 1.306 3.239 -1.647) 3.861 1.160 ( -0.453 0.061 -0.549) 0.714 1.183 ( -1.175 0.998 1.123) 1.907 1.231 ( 2.762 0.780 -1.375) 3.183 1.289 ( -0.991 0.654 -0.330) 1.233 1.304 ( -1.402 -0.596 0.878) 1.758 1.322 ( -0.135 2.015 -0.375) 2.054 1.338 ( -1.605 -1.504 -0.758) 2.327 1.413 ( -1.635 2.653 0.245) 3.126 1.464 ( -0.373 -0.074 -0.061) 0.385 1.520 ( -1.561 -1.570 0.903) 2.391 1.576 ( 1.051 -1.510 -1.044) 2.115 1.596 ( -0.644 0.024 -0.317) 0.719 1.647 ( -1.247 -1.274 0.615) 1.886 1.658 ( -0.477 -0.881 1.615) 1.901 1.707 ( -0.365 -0.311 -0.540) 0.722 1.805 ( 0.412 -2.682 0.840) 2.840 1.841 ( 0.087 -3.274 -0.234) 3.284 1.920 ( 0.121 0.209 -0.403) 0.469 1.936 ( -0.076 -0.835 -1.069) 1.358 1.960 ( -0.760 -1.767 -0.202) 1.934 1.967 ( -0.819 -2.378 -0.151) 2.520 2.010 ( -0.122 -2.202 0.558) 2.275 2.025 ( 0.630 -1.134 -0.419) 1.363 2.199 ( 1.020 2.980 0.732) 3.234 2.261 ( 1.318 1.747 -0.818) 2.336 2.319 ( -0.458 -2.347 0.465) 2.436 2.329 ( -0.067 -3.149 0.120) 3.152 2.442 ( 0.544 0.636 0.368) 0.914 2.467 ( 0.856 -0.603 -0.647) 1.231 2.504 ( -0.022 -2.070 0.523) 2.135 2.536 ( -0.010 -1.434 -0.292) 1.464 2.567 ( -0.067 0.861 0.798) 1.176 2.596 ( 0.254 2.243 -0.346) 2.284 2.610 ( 0.367 -0.565 0.242) 0.716 2.656 ( -0.115 0.512 -0.306) 0.608 2.780 ( -0.540 0.967 0.637) 1.277 2.818 ( -0.321 2.075 -0.170) 2.106 2.867 ( 0.087 -0.242 0.433) 0.504 2.889 ( 0.491 0.324 -0.293) 0.657 2.893 ( -0.082 0.411 -0.190) 0.460 2.920 ( -0.141 -0.569 0.039) 0.588 3.473 ( -0.721 1.518 0.763) 1.846 3.539 ( -0.231 1.528 -1.637) 2.252 3.636 ( -0.484 -0.496 1.261) 1.439 3.686 ( 0.459 -0.996 -1.131) 1.575 4.489 ( -0.199 -0.073 0.114) 0.240 4.509 ( -0.105 0.340 -0.365) 0.509 4.730 ( 0.477 -1.423 -0.128) 1.507 4.740 ( 0.087 -1.799 0.050) 1.802 5.400 ( 2.170 -4.125 0.888) 4.745 5.516 ( -1.588 3.894 1.519) 4.471 5.668 ( 2.348 -6.940 -1.878) 7.564 5.768 ( -5.345 3.472 -2.237) 6.755 6.091 ( -2.034 3.388 5.243) 6.565 6.313 ( -0.081 5.680 -1.933) 6.001 6.339 ( 3.113 2.760 -0.914) 4.260 6.487 ( -3.614 2.394 0.992) 4.447 6.517 ( 2.164 0.816 -3.767) 4.420 6.543 ( -0.928 -0.364 -1.234) 1.587 6.685 ( 1.909 -3.259 5.359) 6.557 6.954 ( -0.800 -9.356 -2.452) 9.705 ======================= Grid point 53 (24/55) ======================= q-point: (-0.40 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -6.308 5.120 -1.506) 8.263 0.468 ( 0.029 5.239 -1.905) 5.574 0.497 ( -6.835 1.264 2.122) 7.267 0.649 ( 1.065 2.551 1.127) 2.985 0.666 ( 0.579 8.210 2.426) 8.581 0.680 ( 2.126 0.007 1.945) 2.882 0.721 ( 0.377 9.876 -0.049) 9.883 0.812 ( -0.260 -2.812 -2.757) 3.946 1.008 ( -0.723 8.748 1.539) 8.912 1.089 ( -1.211 6.693 -1.856) 7.051 1.140 ( -0.861 0.212 -1.020) 1.352 1.159 ( 2.185 0.483 -0.852) 2.394 1.165 ( -1.705 2.035 1.310) 2.961 1.246 ( -0.953 0.739 -1.033) 1.587 1.273 ( -0.959 -0.403 -0.070) 1.042 1.294 ( 1.804 2.648 0.212) 3.211 1.305 ( -0.721 -0.332 -0.504) 0.940 1.349 ( 2.413 -1.189 -0.250) 2.702 1.425 ( 2.138 2.101 0.737) 3.087 1.466 ( 1.209 -0.294 -1.100) 1.661 1.508 ( -0.301 -1.329 1.377) 1.937 1.579 ( 0.501 -0.931 -1.342) 1.708 1.624 ( -0.425 -1.628 -0.018) 1.682 1.632 ( 1.876 -0.745 0.920) 2.218 1.669 ( 0.749 0.102 1.461) 1.645 1.708 ( 0.746 -0.565 -0.605) 1.115 1.809 ( -0.347 -2.252 0.829) 2.424 1.846 ( 0.304 -3.542 -0.123) 3.558 1.912 ( -0.363 0.140 -0.643) 0.751 1.932 ( 0.408 -1.537 -0.744) 1.755 1.956 ( 0.296 -2.082 -0.191) 2.112 1.964 ( 0.859 -1.407 -0.499) 1.723 2.012 ( 0.001 -1.641 0.512) 1.719 2.033 ( 0.313 -1.984 -0.294) 2.030 2.210 ( -0.688 2.870 1.181) 3.179 2.247 ( -1.656 1.552 -1.227) 2.580 2.318 ( -0.189 -1.532 0.368) 1.587 2.337 ( 0.570 -3.683 0.161) 3.730 2.437 ( -1.237 0.268 0.293) 1.299 2.471 ( 0.112 -0.337 -0.582) 0.682 2.513 ( -0.043 -1.231 0.655) 1.395 2.536 ( 0.385 -2.036 -0.391) 2.109 2.564 ( -0.561 0.828 0.735) 1.241 2.598 ( 0.258 1.501 -0.476) 1.596 2.622 ( 0.426 -0.259 0.930) 1.055 2.642 ( -0.740 0.545 -0.813) 1.227 2.787 ( 0.364 1.055 0.957) 1.470 2.812 ( 0.110 1.861 -0.492) 1.928 2.869 ( -0.146 -0.279 0.424) 0.529 2.886 ( -0.040 -0.209 -0.580) 0.618 2.903 ( 0.616 0.643 0.560) 1.052 2.912 ( -0.518 0.032 -0.397) 0.654 3.477 ( 0.458 1.612 1.003) 1.953 3.531 ( 0.820 1.455 -1.883) 2.517 3.631 ( -0.780 -0.331 1.190) 1.460 3.687 ( 0.351 -1.208 -1.058) 1.643 4.491 ( 0.255 0.159 0.260) 0.397 4.504 ( 0.042 0.277 -0.518) 0.589 4.733 ( -0.695 -1.767 -0.231) 1.913 4.738 ( 0.189 -1.430 0.151) 1.450 5.453 ( -1.641 -4.026 1.694) 4.666 5.516 ( 3.506 -3.043 1.261) 4.811 5.640 ( -4.466 2.529 -2.132) 5.558 5.739 ( 6.015 0.594 -2.511) 6.545 6.083 ( -2.190 1.182 5.243) 5.804 6.302 ( 1.268 3.078 -3.357) 4.728 6.404 ( 0.936 5.727 2.771) 6.431 6.417 ( -2.869 6.080 -2.378) 7.131 6.523 ( 1.219 -1.454 -1.433) 2.378 6.544 ( 1.458 -0.899 -1.492) 2.272 6.765 ( 2.149 -4.073 6.368) 7.859 6.911 ( -0.711 -7.693 -4.525) 8.953 ======================= Grid point 54 (25/55) ======================= q-point: (-0.20 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( -6.783 8.143 1.403) 10.691 0.354 ( -7.172 7.545 4.622) 11.390 0.505 ( 2.969 5.597 -0.814) 6.388 0.572 ( -7.447 12.537 3.538) 15.005 0.649 ( -3.273 4.013 -3.045) 6.008 0.711 ( 0.528 5.329 -0.104) 5.356 0.753 ( 2.517 5.867 -0.842) 6.439 0.810 ( 0.643 -1.900 -0.358) 2.037 1.025 ( 1.365 5.337 0.871) 5.578 1.053 ( -1.275 5.069 -0.527) 5.254 1.113 ( -0.766 1.138 -1.207) 1.827 1.123 ( -2.209 2.350 -0.765) 3.314 1.202 ( 2.021 0.893 -0.232) 2.221 1.238 ( 0.822 -0.383 -0.220) 0.934 1.272 ( 0.433 1.961 0.152) 2.014 1.294 ( -0.489 -3.089 0.495) 3.166 1.326 ( 0.874 3.377 0.338) 3.504 1.377 ( 0.709 -2.552 -1.052) 2.850 1.468 ( 1.587 0.271 0.569) 1.708 1.489 ( 0.990 0.828 0.747) 1.492 1.519 ( -0.033 -0.068 0.031) 0.082 1.579 ( 0.858 -1.460 -1.097) 2.018 1.616 ( 0.491 -1.610 -0.312) 1.712 1.688 ( 2.070 -0.796 0.414) 2.256 1.700 ( 1.770 -0.125 0.657) 1.892 1.720 ( 1.298 -1.875 -0.801) 2.417 1.811 ( -0.421 -2.680 0.667) 2.794 1.836 ( -1.144 -3.580 -0.964) 3.880 1.911 ( 0.744 0.570 -0.373) 1.009 1.940 ( 0.966 0.628 -0.322) 1.196 1.974 ( 1.452 -2.571 -0.102) 2.955 1.984 ( 1.194 -1.908 -0.038) 2.251 2.026 ( 1.466 -0.105 -0.195) 1.482 2.035 ( 0.351 -2.833 -0.450) 2.890 2.192 ( -1.614 2.766 0.568) 3.252 2.204 ( -1.703 1.743 -0.647) 2.522 2.308 ( -0.916 -1.200 0.132) 1.515 2.336 ( -0.981 -3.294 -0.038) 3.437 2.415 ( -1.179 0.456 0.636) 1.415 2.453 ( -1.179 0.477 -0.817) 1.512 2.511 ( -0.117 -0.645 0.262) 0.706 2.547 ( 0.845 -2.587 -0.632) 2.793 2.565 ( -0.092 0.607 0.891) 1.082 2.597 ( -0.025 1.037 -0.540) 1.170 2.624 ( -0.227 0.102 -0.657) 0.702 2.638 ( 0.182 0.245 0.756) 0.815 2.795 ( 0.069 1.398 0.597) 1.522 2.818 ( 0.477 1.464 -0.109) 1.544 2.866 ( -0.377 -0.377 0.291) 0.607 2.885 ( 0.217 0.319 -0.407) 0.561 2.899 ( -0.338 0.229 -0.482) 0.632 2.916 ( 0.248 -0.324 0.355) 0.541 3.497 ( 0.678 1.416 0.952) 1.836 3.545 ( 1.685 0.989 -1.827) 2.675 3.628 ( -0.383 -0.083 1.451) 1.503 3.683 ( -0.169 -1.054 -0.844) 1.361 4.496 ( 0.182 0.420 -0.003) 0.458 4.510 ( 0.702 0.178 -0.045) 0.725 4.712 ( -1.118 -1.693 -0.164) 2.036 4.736 ( -0.403 -1.453 0.011) 1.508 5.406 ( -0.946 -4.498 -1.088) 4.723 5.568 ( -1.676 5.417 -2.017) 6.018 5.609 ( 2.736 -5.975 3.216) 7.316 5.854 ( 6.288 5.373 -3.901) 9.145 6.087 ( -0.770 3.267 5.494) 6.439 6.297 ( -1.376 4.892 -0.557) 5.112 6.365 ( 1.195 6.093 -5.894) 8.561 6.405 ( -0.014 5.261 -0.133) 5.263 6.542 ( 0.355 -1.914 -0.171) 1.954 6.571 ( 1.467 -0.744 -0.178) 1.655 6.832 ( 0.106 -9.040 4.827) 10.248 6.888 ( 1.510 -8.132 -3.678) 9.052 ======================= Grid point 55 (26/55) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.102 9.294 5.297) 10.698 0.534 ( -0.456 13.984 2.508) 14.214 0.685 ( -0.437 10.014 -4.016) 10.798 0.705 ( 1.267 4.450 -3.685) 5.915 0.770 ( -1.545 4.189 1.430) 4.688 0.837 ( 0.383 9.811 0.408) 9.827 0.872 ( 0.310 10.196 0.672) 10.223 0.950 ( -0.194 10.981 -1.407) 11.072 1.087 ( -0.287 2.599 0.403) 2.645 1.106 ( 1.173 0.771 -0.522) 1.498 1.147 ( -0.769 2.219 0.543) 2.410 1.162 ( 0.531 3.916 0.125) 3.954 1.210 ( -0.410 -3.659 0.991) 3.813 1.238 ( 0.779 -0.192 -0.092) 0.808 1.241 ( 0.914 -0.639 -0.449) 1.203 1.294 ( -0.287 -4.650 -1.500) 4.894 1.369 ( 0.454 4.520 0.926) 4.637 1.424 ( -0.722 4.361 0.045) 4.421 1.444 ( -0.612 -0.140 0.224) 0.667 1.487 ( 0.692 -1.996 1.270) 2.465 1.517 ( -0.545 -0.847 -0.362) 1.070 1.548 ( -0.271 -1.323 -2.058) 2.461 1.584 ( 0.550 -3.044 1.927) 3.644 1.656 ( -0.600 -3.867 -0.763) 3.987 1.685 ( -1.190 -3.733 -0.298) 3.929 1.695 ( 0.492 -2.573 -0.671) 2.704 1.723 ( 1.492 -5.029 0.181) 5.248 1.736 ( -0.621 -2.743 -0.534) 2.862 1.877 ( 0.326 -3.098 0.369) 3.137 1.910 ( 0.197 -4.306 0.505) 4.340 1.924 ( -0.638 -3.709 -0.458) 3.791 1.954 ( 0.464 -4.348 -0.439) 4.395 2.015 ( -0.271 1.970 0.520) 2.055 2.038 ( 0.120 0.449 -0.553) 0.722 2.208 ( -0.569 0.511 0.183) 0.786 2.230 ( 0.819 1.205 -0.764) 1.645 2.282 ( -0.431 -1.624 0.878) 1.896 2.297 ( 0.240 -0.234 0.135) 0.362 2.384 ( -0.396 -2.519 0.406) 2.582 2.412 ( 0.273 -3.116 -0.735) 3.213 2.503 ( 0.394 -1.287 0.063) 1.348 2.508 ( -0.310 0.218 -0.076) 0.387 2.563 ( -0.229 -0.623 1.016) 1.213 2.606 ( 0.042 -0.894 -0.895) 1.265 2.629 ( 0.366 1.256 0.386) 1.364 2.647 ( -0.405 0.900 -0.310) 1.034 2.809 ( -0.568 -1.261 0.730) 1.563 2.826 ( 0.583 -1.089 -0.010) 1.236 2.868 ( -0.207 0.637 0.504) 0.838 2.894 ( -0.426 -0.455 0.023) 0.623 2.901 ( 0.203 0.970 -0.816) 1.283 2.906 ( 0.344 0.605 -0.376) 0.791 3.525 ( -0.347 0.574 0.604) 0.903 3.564 ( 0.872 -0.246 -1.209) 1.510 3.612 ( -0.682 -1.271 1.353) 1.977 3.649 ( 0.264 -2.166 -0.362) 2.212 4.511 ( -0.219 0.632 0.101) 0.676 4.523 ( 0.262 0.511 -0.419) 0.711 4.661 ( 0.156 -2.647 0.583) 2.715 4.685 ( -0.125 -2.615 -0.404) 2.649 5.344 ( 1.524 -2.454 2.441) 3.782 5.462 ( -1.932 -3.066 -2.623) 4.474 5.691 ( 2.421 -0.529 2.886) 3.804 5.809 ( -1.794 -5.376 -2.089) 6.040 6.226 ( -2.632 2.674 4.009) 5.491 6.363 ( 0.287 -5.495 2.967) 6.252 6.429 ( 1.576 -5.424 -1.007) 5.737 6.448 ( 2.896 5.129 2.785) 6.515 6.505 ( -0.108 -0.187 -0.962) 0.986 6.578 ( -3.363 6.271 -1.813) 7.343 6.712 ( 2.433 -9.503 -2.753) 10.188 6.733 ( -1.324 1.662 -4.483) 4.961 ======================= Grid point 56 (27/55) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.278 8.921 4.520) 10.005 0.574 ( 2.082 10.940 1.657) 11.259 0.652 ( 1.328 7.511 -2.686) 8.087 0.720 ( 1.373 6.059 -2.583) 6.728 0.739 ( -1.954 6.286 1.505) 6.752 0.792 ( -4.235 5.710 -1.567) 7.280 0.888 ( -0.447 10.867 1.395) 10.965 0.951 ( 0.873 9.989 -0.931) 10.070 1.097 ( 1.455 2.042 -0.406) 2.539 1.139 ( 0.723 2.071 0.234) 2.206 1.157 ( -0.623 3.006 0.248) 3.080 1.164 ( 3.097 1.105 -0.093) 3.289 1.201 ( -0.876 -0.867 0.439) 1.308 1.228 ( -0.152 1.150 -1.424) 1.837 1.258 ( 0.058 -2.800 1.212) 3.052 1.276 ( -0.368 -4.479 -1.915) 4.885 1.383 ( -0.460 4.310 0.210) 4.340 1.403 ( -0.131 4.234 0.046) 4.236 1.446 ( -0.533 -0.591 1.491) 1.690 1.494 ( -0.690 0.387 0.236) 0.826 1.506 ( -0.752 -1.947 0.656) 2.187 1.537 ( 0.752 -1.426 -1.432) 2.156 1.607 ( 0.420 -2.855 1.653) 3.325 1.621 ( -2.063 -2.289 -1.133) 3.283 1.649 ( -2.021 -2.409 -0.003) 3.145 1.696 ( 0.015 -2.524 -0.073) 2.526 1.721 ( -0.169 -3.397 -0.950) 3.531 1.754 ( 0.937 -5.159 -0.177) 5.246 1.888 ( -0.037 -3.325 0.228) 3.333 1.900 ( -0.834 -3.269 -0.721) 3.450 1.907 ( -0.807 -4.124 0.805) 4.279 1.944 ( -1.202 -2.802 -0.337) 3.068 1.998 ( -0.799 -0.409 0.182) 0.916 2.016 ( -1.650 1.016 -0.316) 1.963 2.213 ( 0.967 0.009 -0.223) 0.993 2.243 ( 1.007 0.294 0.006) 1.049 2.281 ( -0.629 -2.164 0.672) 2.352 2.304 ( 0.118 -1.029 -0.132) 1.044 2.394 ( 1.167 -2.540 0.518) 2.843 2.423 ( 1.009 -2.936 -0.665) 3.175 2.488 ( -1.113 -0.443 -0.322) 1.240 2.511 ( -0.119 -0.788 0.209) 0.824 2.571 ( 0.322 -0.419 1.037) 1.164 2.599 ( -0.471 -0.403 -0.723) 0.953 2.621 ( -0.114 0.394 -0.234) 0.473 2.664 ( 1.258 1.424 0.293) 1.922 2.797 ( -0.956 -0.984 0.463) 1.448 2.836 ( 0.331 -1.201 0.056) 1.247 2.865 ( -0.336 0.328 0.519) 0.700 2.887 ( -0.292 -0.346 -0.068) 0.458 2.900 ( 0.261 1.128 -0.718) 1.362 2.915 ( 0.569 0.485 -0.174) 0.768 3.516 ( -0.862 0.980 0.498) 1.397 3.566 ( 0.205 -0.038 -1.392) 1.407 3.612 ( -0.290 -1.434 1.543) 2.126 3.654 ( 0.507 -1.948 -0.459) 2.065 4.503 ( -0.422 0.600 0.034) 0.735 4.523 ( -0.018 0.816 -0.243) 0.851 4.677 ( 0.732 -2.858 0.292) 2.965 4.688 ( 0.677 -2.396 -0.262) 2.503 5.365 ( -2.040 -1.198 -0.476) 2.413 5.433 ( 1.906 -4.542 0.932) 5.013 5.665 ( -5.365 -0.989 -1.204) 5.587 5.809 ( 1.256 -4.476 0.950) 4.745 6.183 ( -3.467 1.867 4.936) 6.315 6.390 ( -1.558 -3.094 -2.110) 4.056 6.409 ( -0.822 -7.133 3.517) 7.995 6.465 ( -0.700 4.796 -0.465) 4.869 6.525 ( -0.241 6.011 -2.333) 6.452 6.572 ( 4.091 0.298 2.394) 4.749 6.666 ( -1.699 2.448 -4.905) 5.740 6.743 ( 2.078 -9.056 -1.551) 9.420 ======================= Grid point 57 (28/55) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 1.479 6.738 2.981) 7.515 0.599 ( 1.132 7.737 -2.350) 8.164 0.677 ( -1.507 5.700 1.035) 5.986 0.682 ( -3.241 6.630 -0.550) 7.400 0.731 ( 0.384 7.561 2.262) 7.902 0.749 ( 2.651 2.917 -3.463) 5.247 0.876 ( -1.334 9.734 1.577) 9.951 0.944 ( -0.523 9.337 -0.829) 9.388 1.120 ( 0.470 -0.082 -0.106) 0.489 1.131 ( -0.506 -1.198 -0.401) 1.361 1.167 ( 1.652 4.138 -0.663) 4.504 1.198 ( 0.129 0.878 1.473) 1.720 1.216 ( -0.159 0.952 -1.427) 1.722 1.237 ( 1.716 0.624 -0.051) 1.827 1.252 ( 0.443 -1.656 -0.620) 1.823 1.262 ( -0.373 -3.337 -0.899) 3.476 1.363 ( -0.589 3.468 -0.196) 3.523 1.408 ( -0.383 4.027 0.180) 4.049 1.439 ( -0.213 1.658 0.258) 1.691 1.478 ( -1.444 1.275 0.206) 1.937 1.492 ( -1.490 0.118 1.821) 2.356 1.548 ( 1.245 -0.741 -1.131) 1.838 1.585 ( -0.351 -1.326 -0.572) 1.487 1.605 ( -1.683 -3.249 0.411) 3.682 1.633 ( 0.427 -1.474 1.300) 2.011 1.692 ( -0.297 -1.758 -0.554) 1.867 1.726 ( 0.926 -4.596 0.447) 4.710 1.756 ( -0.230 -4.832 -0.169) 4.840 1.862 ( -1.005 -3.776 -0.411) 3.929 1.896 ( -0.625 -4.378 0.278) 4.431 1.907 ( 0.155 -3.177 0.155) 3.185 1.924 ( -0.330 -1.628 -0.487) 1.731 1.986 ( -0.625 -0.761 -0.289) 1.026 1.994 ( -0.103 -0.928 -0.494) 1.056 2.231 ( 1.063 -1.407 -0.371) 1.802 2.264 ( 0.339 -2.038 0.823) 2.224 2.271 ( -0.891 -2.007 0.654) 2.291 2.297 ( -0.094 -0.387 -0.542) 0.673 2.417 ( 0.594 -3.750 0.109) 3.798 2.436 ( 0.586 -1.734 -0.385) 1.870 2.472 ( -0.116 -0.643 0.449) 0.793 2.507 ( -0.347 -0.964 0.070) 1.027 2.581 ( -0.077 -0.788 0.594) 0.990 2.590 ( 0.004 -0.034 -0.054) 0.064 2.628 ( 0.590 0.084 0.076) 0.601 2.677 ( 0.019 1.604 -0.511) 1.683 2.786 ( -0.424 -0.670 0.689) 1.051 2.835 ( -0.237 -1.245 -0.631) 1.415 2.866 ( -0.090 0.166 0.689) 0.714 2.882 ( -0.042 -0.150 -0.188) 0.244 2.903 ( 0.357 0.762 -0.187) 0.862 2.921 ( 0.163 0.458 -0.192) 0.522 3.506 ( -0.445 1.460 0.558) 1.626 3.556 ( -0.085 0.273 -1.568) 1.594 3.618 ( -0.260 -1.219 1.393) 1.869 3.659 ( 0.289 -1.677 -0.635) 1.817 4.500 ( -0.030 1.010 0.208) 1.032 4.520 ( -0.054 0.919 -0.330) 0.978 4.688 ( 0.392 -2.587 0.082) 2.617 4.699 ( 0.278 -2.488 -0.066) 2.504 5.335 ( 0.442 -1.191 0.144) 1.279 5.481 ( -0.480 -7.300 -0.786) 7.358 5.573 ( -0.919 0.841 1.613) 2.038 5.794 ( -2.516 -2.959 -1.174) 4.057 6.154 ( -3.084 0.649 3.487) 4.701 6.336 ( -0.403 -2.956 -3.967) 4.963 6.428 ( -1.263 -6.442 4.015) 7.695 6.465 ( 1.416 5.309 0.488) 5.516 6.520 ( 0.424 3.351 -0.228) 3.386 6.591 ( -0.975 3.677 -3.748) 5.340 6.671 ( 2.829 0.256 1.818) 3.373 6.761 ( 0.735 -7.783 -1.541) 7.968 ======================= Grid point 58 (29/55) ======================= q-point: (-0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -5.632 6.146 1.962) 8.564 0.578 ( -2.164 8.365 0.121) 8.641 0.612 ( 1.895 8.778 -1.541) 9.112 0.724 ( 1.853 4.246 1.689) 4.931 0.750 ( 1.407 5.965 -0.560) 6.154 0.772 ( 1.985 1.832 -1.650) 3.165 0.880 ( 0.010 10.385 1.778) 10.536 0.941 ( 0.995 10.368 -1.187) 10.483 1.117 ( 0.282 -1.570 -0.291) 1.622 1.146 ( 1.301 -0.736 -0.128) 1.501 1.164 ( -2.233 4.845 -0.630) 5.372 1.190 ( -1.204 2.894 0.204) 3.141 1.203 ( -0.845 0.455 -0.213) 0.984 1.218 ( -1.044 -2.126 0.098) 2.370 1.259 ( 0.618 -2.992 -1.017) 3.220 1.265 ( -0.261 -0.527 -0.715) 0.926 1.379 ( -1.319 3.309 -0.727) 3.636 1.383 ( 2.114 4.667 0.811) 5.187 1.448 ( -0.201 1.892 0.208) 1.914 1.478 ( 2.058 1.679 -0.088) 2.658 1.485 ( -0.252 -0.318 1.767) 1.813 1.559 ( -0.287 -1.272 -0.597) 1.434 1.578 ( -0.089 -2.294 -0.624) 2.379 1.603 ( 1.770 -2.193 0.357) 2.841 1.654 ( 0.392 -2.028 1.368) 2.478 1.687 ( 0.379 -2.235 -0.510) 2.324 1.740 ( -0.133 -4.018 0.260) 4.029 1.757 ( 0.383 -4.686 -0.152) 4.704 1.861 ( 0.894 -3.651 0.362) 3.776 1.885 ( -0.013 -3.601 -1.089) 3.762 1.907 ( 0.124 -2.684 0.453) 2.725 1.925 ( 0.575 -2.606 -0.206) 2.676 1.986 ( 0.716 -1.008 -0.225) 1.256 1.989 ( 0.108 -1.194 -0.589) 1.336 2.241 ( -1.347 -2.289 -0.507) 2.704 2.252 ( 0.405 -0.318 0.496) 0.715 2.269 ( -0.358 -2.714 0.867) 2.872 2.302 ( 0.553 -0.567 -0.274) 0.838 2.415 ( -1.109 -2.411 0.097) 2.655 2.436 ( 0.154 -2.898 -0.396) 2.929 2.489 ( 0.843 -0.892 0.857) 1.497 2.501 ( -0.222 -0.833 -0.326) 0.922 2.574 ( -0.862 -0.491 0.397) 1.069 2.599 ( 0.812 -0.706 0.073) 1.078 2.637 ( 0.106 0.503 0.778) 0.933 2.660 ( -0.948 1.484 -1.145) 2.100 2.792 ( 0.338 -0.952 1.005) 1.425 2.825 ( -0.156 -1.019 -0.896) 1.365 2.866 ( -0.275 0.006 0.433) 0.513 2.886 ( 0.427 0.414 0.004) 0.595 2.909 ( 0.213 0.229 0.003) 0.312 2.918 ( -0.246 0.526 -0.365) 0.686 3.508 ( 0.238 1.324 0.703) 1.518 3.548 ( 0.455 0.348 -1.539) 1.642 3.619 ( -0.499 -0.838 1.228) 1.568 3.657 ( -0.028 -1.801 -0.645) 1.913 4.503 ( 0.189 1.030 0.353) 1.105 4.517 ( 0.037 0.994 -0.475) 1.102 4.689 ( -0.642 -2.655 0.086) 2.732 4.699 ( -0.008 -2.455 -0.069) 2.456 5.367 ( -1.129 -2.721 0.597) 3.006 5.419 ( 0.844 -4.234 -0.861) 4.402 5.653 ( 2.751 -0.983 3.072) 4.239 5.736 ( 0.489 -2.940 -3.135) 4.325 6.134 ( -0.895 1.534 3.667) 4.074 6.323 ( 2.235 -2.868 -3.959) 5.375 6.406 ( -3.160 -5.216 2.990) 6.792 6.487 ( -1.266 4.157 0.913) 4.440 6.543 ( 0.379 0.607 -1.276) 1.463 6.568 ( 2.392 3.890 -0.455) 4.589 6.727 ( 1.560 -2.340 0.357) 2.835 6.750 ( -0.155 -3.980 -1.790) 4.367 ======================= Grid point 59 (30/55) ======================= q-point: (-0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -3.187 9.073 2.580) 9.957 0.542 ( -2.106 11.659 2.696) 12.150 0.654 ( 3.210 8.755 -1.624) 9.465 0.738 ( -0.317 5.668 -1.187) 5.800 0.769 ( 1.180 1.404 -0.873) 2.031 0.826 ( 2.673 6.130 -0.615) 6.716 0.865 ( -1.771 12.722 0.994) 12.883 0.956 ( 0.624 11.283 -0.721) 11.323 1.100 ( -1.115 0.395 -1.153) 1.652 1.126 ( -2.724 2.622 0.948) 3.898 1.149 ( 0.404 3.620 0.496) 3.676 1.168 ( -1.720 1.707 -0.030) 2.424 1.195 ( 1.569 -2.122 0.241) 2.650 1.219 ( 0.400 -2.408 -0.505) 2.492 1.237 ( -0.088 0.304 -1.019) 1.067 1.291 ( 1.532 -3.780 -0.444) 4.103 1.364 ( -0.253 3.806 0.050) 3.814 1.431 ( 2.156 4.377 0.224) 4.884 1.434 ( -1.169 0.693 1.054) 1.720 1.490 ( -0.957 -1.706 0.454) 2.008 1.515 ( 1.179 0.173 0.106) 1.196 1.550 ( 0.516 -1.584 -0.031) 1.667 1.577 ( -0.154 -1.835 -0.585) 1.932 1.649 ( 2.227 -3.214 0.439) 3.934 1.662 ( 0.572 -3.475 -0.013) 3.522 1.695 ( 0.507 -1.656 -0.231) 1.747 1.732 ( -0.830 -5.361 -1.025) 5.521 1.750 ( -0.679 -3.794 -0.007) 3.854 1.873 ( 0.212 -3.427 -0.342) 3.450 1.895 ( 0.770 -3.682 0.780) 3.841 1.924 ( 1.058 -2.963 -0.360) 3.167 1.940 ( 1.033 -3.806 -0.171) 3.948 1.995 ( 1.135 0.611 0.259) 1.315 2.015 ( 2.089 -0.193 -0.395) 2.135 2.222 ( -0.120 -0.259 -0.587) 0.652 2.231 ( -1.663 0.497 0.479) 1.801 2.285 ( 0.274 -2.328 0.704) 2.448 2.301 ( -0.477 -0.582 -0.253) 0.794 2.394 ( -0.947 -2.311 0.464) 2.541 2.426 ( -0.873 -3.024 -0.621) 3.209 2.495 ( 0.229 -1.114 -0.516) 1.249 2.507 ( 0.458 -0.063 0.373) 0.594 2.564 ( -0.518 -0.687 0.822) 1.190 2.610 ( 0.300 -0.911 -0.515) 1.088 2.630 ( -0.740 1.384 -0.521) 1.653 2.651 ( 0.122 0.757 0.636) 0.996 2.806 ( 0.236 -1.284 1.028) 1.661 2.820 ( 0.212 -0.953 -0.602) 1.147 2.865 ( -0.001 0.406 0.438) 0.597 2.894 ( 0.368 0.487 -0.017) 0.610 2.907 ( -0.302 -0.179 -0.293) 0.457 2.910 ( -0.246 0.811 -0.490) 0.979 3.520 ( 0.350 0.789 0.674) 1.095 3.553 ( 0.986 0.021 -1.220) 1.569 3.616 ( -0.638 -0.907 1.226) 1.653 3.651 ( -0.125 -2.140 -0.483) 2.198 4.510 ( 0.147 0.932 0.230) 0.971 4.518 ( 0.453 0.646 -0.440) 0.904 4.670 ( -1.102 -2.537 0.134) 2.769 4.694 ( -0.456 -2.688 -0.102) 2.729 5.324 ( -0.751 -2.392 -0.155) 2.512 5.479 ( 1.680 -4.086 0.774) 4.485 5.646 ( 0.365 0.338 -1.386) 1.473 5.809 ( 3.040 -5.490 1.083) 6.368 6.181 ( 2.551 2.180 4.847) 5.895 6.362 ( 0.537 -5.059 -0.939) 5.173 6.375 ( 1.675 -2.494 0.787) 3.106 6.442 ( -2.637 3.657 -0.254) 4.516 6.525 ( -1.041 0.889 -0.149) 1.377 6.620 ( 0.760 4.227 0.852) 4.378 6.705 ( -0.192 -8.714 -3.934) 9.563 6.761 ( 0.708 0.818 -1.854) 2.147 ======================= Grid point 60 (31/55) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.090 9.550 3.495) 10.170 0.792 ( 0.124 8.942 -0.210) 8.945 0.807 ( -0.135 9.921 -0.400) 9.930 0.864 ( 0.419 6.544 0.134) 6.559 0.912 ( -0.025 9.056 -0.575) 9.074 0.961 ( -0.494 4.440 -1.025) 4.584 1.016 ( -0.348 0.025 1.461) 1.502 1.083 ( 0.625 -0.067 -1.256) 1.404 1.113 ( 0.678 -2.242 0.565) 2.409 1.134 ( 0.575 0.481 0.334) 0.821 1.148 ( -1.755 -0.364 0.395) 1.836 1.192 ( -0.053 3.355 -0.794) 3.448 1.206 ( 2.292 -1.217 -1.419) 2.958 1.212 ( -1.052 -1.390 -1.196) 2.114 1.238 ( 0.221 1.400 0.841) 1.648 1.251 ( 0.079 0.283 0.156) 0.333 1.404 ( 0.446 1.832 1.901) 2.678 1.440 ( 0.214 -0.487 0.602) 0.803 1.484 ( -0.259 -2.931 -0.636) 3.010 1.490 ( -0.951 1.452 -1.091) 2.050 1.516 ( -1.058 0.320 1.100) 1.560 1.537 ( 0.719 1.926 0.064) 2.057 1.561 ( -0.304 1.814 -0.866) 2.033 1.575 ( -0.294 -3.121 -0.805) 3.237 1.587 ( 0.007 -5.180 -0.001) 5.180 1.618 ( -0.298 -3.153 -1.090) 3.350 1.650 ( 1.196 -1.798 0.899) 2.339 1.681 ( -0.263 -2.633 -0.601) 2.714 1.828 ( 0.362 -1.704 0.459) 1.801 1.847 ( 0.093 -2.201 0.175) 2.210 1.858 ( -0.797 -2.426 0.577) 2.618 1.881 ( 0.964 -2.947 0.120) 3.103 2.057 ( -0.645 2.626 0.150) 2.708 2.070 ( 0.573 2.677 -0.488) 2.781 2.200 ( 0.132 -1.044 -0.068) 1.054 2.215 ( 0.059 -3.148 -0.022) 3.148 2.239 ( -1.394 -2.217 -0.085) 2.620 2.256 ( 0.905 -3.175 0.008) 3.301 2.325 ( 0.182 -3.083 -0.165) 3.093 2.331 ( -0.025 -4.618 -0.445) 4.640 2.507 ( 0.102 1.301 0.658) 1.462 2.528 ( -0.418 1.638 -0.356) 1.728 2.552 ( -0.249 -0.414 0.986) 1.098 2.585 ( 0.224 -1.097 -0.501) 1.226 2.649 ( -0.605 0.873 0.533) 1.188 2.674 ( 0.612 2.177 -0.518) 2.320 2.753 ( -0.033 -3.624 0.917) 3.738 2.792 ( 0.304 -2.511 -0.730) 2.632 2.881 ( -0.529 0.544 0.648) 0.998 2.889 ( -0.230 -0.043 0.596) 0.641 2.918 ( 0.301 0.640 -0.799) 1.068 2.921 ( 0.267 0.569 -0.584) 0.857 3.531 ( -0.183 0.139 0.199) 0.304 3.551 ( 0.479 -0.897 -0.720) 1.246 3.591 ( -0.463 -0.704 0.714) 1.104 3.606 ( 0.212 -1.752 0.111) 1.768 4.528 ( -0.441 1.116 -0.112) 1.205 4.538 ( 0.576 1.050 -0.640) 1.358 4.610 ( -0.306 -2.306 0.778) 2.453 4.631 ( 0.198 -2.677 -0.158) 2.689 5.363 ( 1.043 4.367 2.323) 5.055 5.468 ( -1.319 3.624 -2.161) 4.420 5.640 ( 2.534 -4.888 1.905) 5.826 5.707 ( -2.084 -4.398 -1.022) 4.973 6.198 ( -1.328 -2.109 1.829) 3.091 6.232 ( -0.070 -5.654 3.670) 6.741 6.281 ( 0.738 -7.431 -1.306) 7.581 6.411 ( 0.924 -8.569 -3.119) 9.166 6.590 ( 0.336 4.635 1.884) 5.015 6.624 ( 1.770 1.275 2.079) 3.013 6.695 ( -1.681 4.625 -2.100) 5.350 6.769 ( -0.875 1.037 -3.749) 3.987 ======================= Grid point 61 (32/55) ======================= q-point: ( 0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.691 9.533 3.344) 10.126 0.771 ( -0.785 7.979 -2.387) 8.365 0.810 ( 0.134 9.948 1.292) 10.032 0.857 ( -1.247 6.659 -0.018) 6.775 0.903 ( -1.600 7.995 -1.025) 8.218 0.912 ( -2.296 7.143 -0.149) 7.504 1.023 ( -0.077 0.291 1.199) 1.236 1.081 ( -0.043 1.859 -1.233) 2.231 1.098 ( -2.322 -2.995 0.377) 3.808 1.128 ( -1.032 -4.569 -0.495) 4.710 1.139 ( -0.799 -0.454 -0.350) 0.983 1.187 ( 0.606 -1.645 0.325) 1.783 1.212 ( 0.620 1.201 -0.443) 1.422 1.221 ( 1.340 1.106 -0.557) 1.825 1.240 ( -0.253 0.385 -0.349) 0.578 1.252 ( 0.446 0.925 -0.313) 1.073 1.430 ( 0.250 1.306 1.783) 2.224 1.451 ( -0.752 1.731 -1.332) 2.310 1.461 ( 0.807 -1.348 0.590) 1.679 1.486 ( 0.182 -2.436 0.245) 2.455 1.511 ( 0.307 1.631 0.887) 1.882 1.534 ( -0.318 2.692 -0.445) 2.747 1.563 ( 0.419 -2.324 0.264) 2.376 1.577 ( 0.088 -1.123 -0.226) 1.149 1.593 ( 0.630 -1.632 -0.182) 1.759 1.615 ( 0.893 -2.954 -0.439) 3.117 1.669 ( -0.056 -1.880 -0.785) 2.038 1.674 ( 0.256 -2.322 0.030) 2.337 1.834 ( -1.675 -1.988 0.573) 2.662 1.843 ( 0.779 -2.166 0.413) 2.338 1.845 ( -0.478 -1.740 -0.673) 1.926 1.892 ( -0.188 -2.438 0.114) 2.447 2.017 ( -2.696 2.415 0.124) 3.622 2.050 ( -2.122 2.547 -0.335) 3.332 2.180 ( -1.376 -3.144 -0.711) 3.505 2.212 ( -1.705 -4.519 1.055) 4.944 2.231 ( 0.979 -1.257 0.427) 1.649 2.263 ( 0.247 -2.407 -0.683) 2.514 2.326 ( 0.150 -4.049 -0.419) 4.073 2.348 ( 1.482 -4.338 -0.128) 4.586 2.500 ( -0.949 1.314 0.205) 1.634 2.520 ( -0.539 1.460 0.264) 1.579 2.551 ( -0.171 -1.154 0.742) 1.383 2.588 ( 0.117 -0.751 -0.295) 0.815 2.634 ( -0.727 1.255 0.286) 1.478 2.693 ( 1.223 1.639 -0.274) 2.064 2.755 ( -0.387 -3.169 0.697) 3.268 2.788 ( -0.120 -2.887 -0.799) 2.998 2.875 ( -0.408 0.608 0.743) 1.043 2.888 ( -0.299 0.085 0.479) 0.571 2.921 ( 0.350 0.719 -0.688) 1.054 2.924 ( 0.434 0.373 -0.522) 0.774 3.528 ( -0.230 0.330 0.216) 0.456 3.556 ( 0.449 -0.961 -0.910) 1.398 3.591 ( -0.086 -0.441 0.858) 0.969 3.616 ( 0.625 -1.693 0.006) 1.804 4.521 ( -0.060 1.251 -0.110) 1.257 4.546 ( 0.452 1.487 -0.393) 1.603 4.618 ( 0.536 -2.928 0.596) 3.036 4.638 ( 0.519 -2.493 -0.221) 2.556 5.400 ( 0.749 3.973 2.521) 4.765 5.410 ( -2.406 3.272 -2.054) 4.552 5.627 ( -4.548 -3.326 -1.759) 5.903 5.697 ( 1.304 -6.059 1.919) 6.488 6.168 ( -2.313 -0.890 2.102) 3.249 6.262 ( -0.434 -6.108 1.237) 6.247 6.275 ( 0.139 -6.043 0.873) 6.107 6.413 ( 1.499 -9.531 -3.862) 10.392 6.632 ( 1.541 4.190 3.946) 5.958 6.643 ( -1.667 4.821 -2.912) 5.874 6.675 ( 1.836 1.175 2.341) 3.199 6.715 ( -1.562 1.399 -4.169) 4.667 ======================= Grid point 62 (33/55) ======================= q-point: ( 0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.456 9.269 1.926) 9.477 0.760 ( 0.241 8.171 -1.441) 8.301 0.803 ( -2.401 6.595 -1.867) 7.262 0.818 ( -0.831 6.717 0.974) 6.838 0.852 ( -0.522 7.186 -0.042) 7.205 0.901 ( -0.623 8.602 -0.568) 8.643 1.016 ( -1.098 1.840 1.142) 2.428 1.064 ( -0.203 0.245 -0.600) 0.679 1.080 ( -0.493 -1.425 0.494) 1.587 1.101 ( -0.027 -1.724 -0.369) 1.763 1.132 ( -0.211 -5.543 -0.555) 5.575 1.165 ( -1.817 -3.230 -0.368) 3.724 1.222 ( 0.755 1.167 0.267) 1.416 1.235 ( 0.208 -0.323 0.238) 0.452 1.256 ( 0.491 1.433 -0.988) 1.809 1.276 ( 2.200 0.887 -0.779) 2.497 1.416 ( -0.630 1.833 0.145) 1.944 1.448 ( -0.034 0.646 -0.277) 0.704 1.475 ( -0.045 -1.413 0.907) 1.680 1.493 ( -0.056 -1.733 0.621) 1.841 1.531 ( 0.725 1.303 -0.153) 1.499 1.545 ( 1.747 2.732 0.571) 3.293 1.554 ( -1.694 -0.907 -0.169) 1.929 1.566 ( -0.406 1.090 0.437) 1.243 1.609 ( 0.895 -0.173 -0.688) 1.142 1.636 ( 0.022 -3.179 0.038) 3.179 1.661 ( 0.645 -0.471 0.046) 0.800 1.677 ( 0.022 -2.904 0.225) 2.913 1.804 ( -1.008 -1.476 -0.230) 1.802 1.827 ( -0.716 -1.883 0.120) 2.018 1.860 ( 0.310 -1.860 -0.227) 1.899 1.879 ( -0.620 -2.579 -0.510) 2.701 1.983 ( -0.847 1.653 0.101) 1.860 2.009 ( -1.262 2.034 -0.510) 2.448 2.159 ( -0.260 -5.003 0.048) 5.010 2.181 ( -1.705 -5.035 0.441) 5.334 2.252 ( 0.268 -1.366 0.683) 1.551 2.266 ( 0.700 -1.641 -0.654) 1.900 2.328 ( 0.323 -4.946 0.295) 4.966 2.369 ( 0.587 -4.871 -0.440) 4.926 2.488 ( -0.422 1.706 0.510) 1.830 2.510 ( -0.417 1.206 0.125) 1.282 2.552 ( -0.292 -1.560 0.629) 1.707 2.585 ( -0.136 -0.871 -0.321) 0.938 2.633 ( 0.124 1.032 0.723) 1.266 2.704 ( 0.164 1.196 -1.067) 1.611 2.750 ( -0.380 -2.940 0.526) 3.011 2.781 ( 0.075 -3.007 -0.758) 3.102 2.875 ( -0.242 0.649 0.847) 1.094 2.887 ( -0.082 0.207 0.609) 0.649 2.920 ( 0.162 0.726 -0.715) 1.032 2.928 ( 0.272 0.209 -0.496) 0.603 3.526 ( -0.096 0.689 0.292) 0.755 3.555 ( 0.185 -0.453 -1.092) 1.196 3.597 ( 0.022 -0.539 0.976) 1.115 3.624 ( 0.240 -1.639 -0.235) 1.673 4.524 ( 0.284 1.542 0.191) 1.579 4.548 ( 0.062 1.840 -0.405) 1.885 4.631 ( 0.302 -3.168 0.404) 3.208 4.644 ( 0.259 -2.736 -0.191) 2.755 5.368 ( -0.020 3.832 -0.737) 3.903 5.422 ( -1.014 2.069 0.682) 2.403 5.552 ( -1.168 -2.986 0.531) 3.250 5.697 ( -1.590 -6.266 -0.883) 6.525 6.143 ( -1.535 0.270 1.647) 2.268 6.245 ( -0.198 -4.244 -2.233) 4.800 6.292 ( -0.725 -6.143 3.407) 7.062 6.421 ( 1.893 -9.216 -2.766) 9.806 6.603 ( -0.873 4.135 -1.932) 4.647 6.650 ( -1.072 1.927 -2.597) 3.407 6.694 ( 0.880 2.840 2.814) 4.094 6.726 ( 1.770 1.179 2.124) 3.006 ======================= Grid point 63 (34/55) ======================= q-point: (-0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -3.425 8.056 0.541) 8.770 0.768 ( 0.890 9.606 0.832) 9.683 0.778 ( 1.874 7.000 -1.351) 7.372 0.819 ( -0.418 7.135 -0.546) 7.168 0.876 ( 2.517 5.427 0.749) 6.029 0.888 ( 0.625 8.101 -1.138) 8.204 1.025 ( 0.787 2.273 1.286) 2.728 1.070 ( 0.599 -1.087 -0.076) 1.243 1.073 ( 0.409 0.228 -0.474) 0.667 1.117 ( 0.787 -1.172 -0.521) 1.505 1.137 ( 1.255 -5.595 0.329) 5.743 1.143 ( 0.728 -3.414 -0.850) 3.593 1.231 ( -0.581 1.530 0.697) 1.778 1.236 ( -0.577 -0.066 -0.183) 0.609 1.255 ( -0.303 1.714 -0.822) 1.925 1.267 ( -1.330 0.562 -1.047) 1.783 1.415 ( -1.187 1.413 0.208) 1.857 1.447 ( 0.808 -0.966 -0.066) 1.261 1.479 ( 0.289 1.887 0.848) 2.089 1.489 ( -0.580 -3.584 0.354) 3.648 1.524 ( -0.791 1.541 -0.075) 1.733 1.549 ( 1.132 -0.951 0.035) 1.479 1.551 ( -1.003 4.106 0.526) 4.259 1.586 ( 1.026 0.774 0.243) 1.308 1.606 ( -0.791 -2.609 -0.260) 2.738 1.622 ( -0.392 -0.775 -0.534) 1.019 1.676 ( 0.061 -1.982 0.186) 1.992 1.685 ( 0.393 -2.662 0.326) 2.710 1.807 ( 0.587 -1.439 0.290) 1.581 1.824 ( 0.861 -1.937 -0.630) 2.212 1.852 ( -0.101 -2.420 0.120) 2.425 1.869 ( -0.342 -2.940 -0.674) 3.036 1.986 ( 0.988 1.809 0.258) 2.077 2.006 ( 1.399 2.451 -0.670) 2.901 2.167 ( 0.267 -4.522 -0.147) 4.532 2.177 ( 1.843 -5.327 0.622) 5.671 2.246 ( -1.101 -1.107 0.389) 1.609 2.272 ( 0.204 -1.700 -0.358) 1.750 2.343 ( 0.448 -4.672 0.768) 4.756 2.360 ( -0.889 -4.709 -0.920) 4.880 2.492 ( 0.271 1.012 0.689) 1.254 2.510 ( 0.442 1.513 -0.074) 1.577 2.551 ( -0.395 -1.430 0.788) 1.680 2.581 ( 0.194 -1.199 -0.516) 1.319 2.643 ( 0.176 0.614 1.316) 1.463 2.689 ( -0.567 1.365 -1.547) 2.139 2.749 ( -0.187 -3.027 0.474) 3.069 2.781 ( 0.429 -2.628 -0.747) 2.766 2.876 ( -0.207 0.758 0.846) 1.154 2.893 ( 0.048 0.073 0.780) 0.785 2.918 ( 0.187 0.628 -0.801) 1.035 2.927 ( 0.068 0.295 -0.583) 0.656 3.528 ( 0.008 0.724 0.334) 0.797 3.551 ( 0.181 -0.084 -0.983) 1.003 3.601 ( -0.329 -0.777 0.912) 1.242 3.620 ( -0.425 -1.696 -0.323) 1.778 4.530 ( 0.092 1.667 0.397) 1.717 4.544 ( -0.124 1.730 -0.605) 1.837 4.631 ( -0.583 -3.034 0.391) 3.115 4.644 ( -0.153 -2.880 -0.183) 2.890 5.371 ( -2.613 3.050 -1.074) 4.157 5.404 ( 3.268 3.122 1.002) 4.630 5.608 ( 4.313 -4.365 2.769) 6.732 5.642 ( -2.103 -5.543 -3.109) 6.694 6.138 ( -0.085 0.724 1.807) 1.948 6.234 ( 0.983 -4.429 -2.332) 5.101 6.286 ( -2.148 -5.438 2.906) 6.530 6.442 ( 1.496 -9.818 -2.475) 10.235 6.580 ( -0.660 4.029 -0.240) 4.090 6.616 ( -0.598 1.754 -2.286) 2.942 6.722 ( 0.067 3.043 2.350) 3.845 6.768 ( 1.539 1.176 0.738) 2.073 ======================= Grid point 64 (35/55) ======================= q-point: (-0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -1.649 9.172 1.927) 9.516 0.782 ( 0.633 11.297 0.900) 11.350 0.808 ( 0.170 7.000 -1.052) 7.081 0.832 ( 2.555 6.190 0.436) 6.711 0.899 ( 1.728 8.205 -1.149) 8.463 0.940 ( 2.652 4.206 0.117) 4.974 1.029 ( -1.338 1.646 1.007) 2.349 1.077 ( 0.572 -1.633 -0.310) 1.758 1.095 ( 1.423 -0.577 -0.648) 1.666 1.129 ( 0.693 0.113 -0.885) 1.129 1.153 ( 1.334 -3.694 0.256) 3.936 1.181 ( 0.760 -0.902 0.072) 1.181 1.195 ( -0.930 1.557 -0.502) 1.882 1.223 ( -0.053 2.478 -0.144) 2.483 1.245 ( -0.582 0.590 -0.530) 0.983 1.249 ( -0.339 0.167 -0.267) 0.463 1.395 ( -0.570 1.994 0.693) 2.187 1.447 ( -0.805 -1.204 0.091) 1.451 1.481 ( 0.045 -2.887 0.606) 2.950 1.507 ( 0.815 1.478 0.539) 1.772 1.515 ( -0.414 0.265 0.004) 0.492 1.536 ( -0.575 3.373 0.010) 3.421 1.571 ( 0.916 -3.209 0.249) 3.347 1.579 ( -1.017 1.417 -0.619) 1.850 1.593 ( -0.282 -4.163 -0.275) 4.182 1.626 ( 0.660 -1.769 0.344) 1.919 1.652 ( -2.007 -1.877 -1.018) 2.930 1.689 ( -0.134 -2.611 -0.253) 2.627 1.817 ( 0.569 -1.818 0.131) 1.909 1.841 ( 0.483 -1.818 0.431) 1.930 1.858 ( 0.248 -3.019 -0.627) 3.093 1.865 ( 0.529 -3.313 0.505) 3.392 2.030 ( 2.671 2.709 0.616) 3.854 2.041 ( 2.470 2.823 -0.834) 3.842 2.183 ( 1.301 -3.407 -0.434) 3.673 2.224 ( 2.191 -4.313 0.575) 4.872 2.225 ( -1.118 -0.763 0.559) 1.464 2.264 ( -0.798 -1.786 -0.593) 2.044 2.334 ( -0.855 -3.832 -0.613) 3.974 2.344 ( -0.700 -4.688 0.041) 4.740 2.499 ( 0.210 1.294 0.334) 1.353 2.525 ( 0.865 1.482 0.026) 1.716 2.549 ( -0.297 -0.575 0.912) 1.118 2.585 ( 0.301 -1.508 -0.364) 1.580 2.652 ( -0.282 0.715 0.761) 1.082 2.674 ( 0.054 2.043 -0.706) 2.162 2.749 ( -0.148 -3.606 0.614) 3.661 2.787 ( 0.636 -2.471 -0.734) 2.655 2.879 ( -0.053 0.722 0.815) 1.090 2.894 ( -0.456 -0.134 0.644) 0.800 2.917 ( 0.305 0.689 -0.813) 1.108 2.923 ( -0.017 0.444 -0.636) 0.776 3.530 ( 0.038 0.404 0.275) 0.490 3.549 ( 0.277 -0.407 -0.767) 0.911 3.597 ( -0.624 -0.866 0.759) 1.310 3.609 ( -0.464 -1.776 -0.097) 1.838 4.533 ( -0.084 1.434 0.237) 1.456 4.537 ( 0.007 1.323 -0.736) 1.514 4.618 ( -0.925 -2.502 0.604) 2.735 4.636 ( -0.474 -3.001 -0.233) 3.047 5.341 ( -0.127 4.238 0.393) 4.258 5.470 ( 2.138 3.216 0.164) 3.865 5.604 ( 0.397 -4.707 -1.441) 4.938 5.700 ( 2.720 -5.251 1.529) 6.108 6.166 ( 1.472 -1.006 2.366) 2.963 6.244 ( -0.553 -5.265 0.364) 5.306 6.266 ( 0.094 -5.787 0.642) 5.823 6.430 ( -0.496 -8.338 -2.896) 8.841 6.583 ( 0.351 3.530 1.583) 3.885 6.596 ( -0.132 1.333 -1.150) 1.766 6.725 ( -0.757 3.986 0.235) 4.063 6.788 ( 0.711 0.886 -1.607) 1.968 ======================= Grid point 65 (36/55) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.438 -8.337 2.481) 8.710 0.854 ( 0.438 8.337 2.481) 8.710 0.949 ( -0.078 -4.906 -0.581) 4.940 0.949 ( -0.078 4.906 -0.581) 4.940 0.994 ( 0.297 -4.976 -0.234) 4.991 0.994 ( 0.297 4.976 -0.234) 4.991 1.017 ( -0.642 -2.666 -0.077) 2.743 1.017 ( -0.642 2.666 -0.077) 2.743 1.101 ( 0.798 -2.987 0.487) 3.130 1.101 ( 0.798 2.987 0.487) 3.130 1.152 ( -0.468 -2.992 -1.154) 3.240 1.152 ( -0.468 2.992 -1.154) 3.240 1.227 ( 0.154 -0.379 -0.588) 0.716 1.227 ( 0.154 0.379 -0.588) 0.716 1.247 ( -0.082 -0.118 0.051) 0.153 1.247 ( -0.082 0.118 0.051) 0.153 1.444 ( 0.214 -1.020 0.728) 1.272 1.444 ( 0.214 1.020 0.728) 1.272 1.464 ( -0.309 -2.677 -0.064) 2.695 1.464 ( -0.309 2.677 -0.064) 2.695 1.501 ( 0.378 -1.210 0.057) 1.269 1.501 ( 0.378 1.210 0.057) 1.269 1.551 ( -0.880 -1.119 -1.264) 1.904 1.551 ( -0.880 1.119 -1.264) 1.904 1.617 ( 0.744 -1.735 0.390) 1.927 1.617 ( 0.744 1.735 0.390) 1.927 1.649 ( -0.388 -0.919 -0.330) 1.051 1.649 ( -0.388 0.919 -0.330) 1.051 1.818 ( -0.186 -0.786 0.658) 1.042 1.818 ( -0.186 0.786 0.658) 1.042 1.837 ( 0.708 -0.956 0.534) 1.305 1.837 ( 0.708 0.956 0.534) 1.305 2.124 ( -0.133 -2.296 -0.301) 2.320 2.124 ( -0.133 2.296 -0.301) 2.320 2.142 ( -0.142 -2.567 -0.094) 2.572 2.142 ( -0.142 2.567 -0.094) 2.572 2.232 ( -0.173 -2.671 -0.431) 2.711 2.232 ( -0.173 2.671 -0.431) 2.711 2.273 ( 0.267 -1.473 -0.293) 1.525 2.273 ( 0.267 1.473 -0.293) 1.525 2.535 ( -0.652 -1.289 0.897) 1.701 2.535 ( -0.652 1.289 0.897) 1.701 2.562 ( 0.353 -1.443 -0.294) 1.515 2.562 ( 0.353 1.443 -0.294) 1.515 2.683 ( -0.326 -2.786 0.930) 2.955 2.683 ( -0.326 2.786 0.930) 2.955 2.733 ( 0.582 -3.160 -0.918) 3.342 2.733 ( 0.582 3.160 -0.918) 3.342 2.888 ( -0.420 -0.149 0.726) 0.852 2.888 ( -0.420 0.149 0.726) 0.852 2.926 ( 0.297 -0.065 -0.705) 0.768 2.926 ( 0.297 0.065 -0.705) 0.768 3.536 ( 0.040 -0.509 -0.333) 0.609 3.536 ( 0.040 0.509 -0.333) 0.609 3.586 ( -0.019 -0.292 0.455) 0.541 3.586 ( -0.019 0.292 0.455) 0.541 4.551 ( -0.075 -0.696 -0.477) 0.847 4.551 ( -0.075 0.696 -0.477) 0.847 4.589 ( 0.088 -1.039 0.497) 1.155 4.589 ( 0.088 1.039 0.497) 1.155 5.490 ( 0.694 -6.776 1.353) 6.945 5.490 ( 0.694 6.776 1.353) 6.945 5.602 ( -0.621 -5.922 -0.595) 5.984 5.602 ( -0.621 5.922 -0.595) 5.984 6.183 ( 0.337 -1.231 0.945) 1.588 6.183 ( 0.337 1.231 0.945) 1.588 6.242 ( -0.243 -6.492 -1.484) 6.664 6.242 ( -0.243 6.492 -1.484) 6.664 6.641 ( 0.990 -0.595 2.347) 2.616 6.641 ( 0.990 0.595 2.347) 2.616 6.761 ( -1.155 -1.893 -2.540) 3.372 6.761 ( -1.155 1.893 -2.540) 3.372 ======================= Grid point 67 (37/55) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.244 -6.457 2.270) 6.849 0.877 ( 0.244 6.457 2.270) 6.849 0.933 ( -0.753 -5.450 -1.424) 5.683 0.933 ( -0.753 5.450 -1.424) 5.683 0.976 ( -2.156 -3.996 -0.060) 4.541 0.976 ( -2.156 3.996 -0.060) 4.541 1.009 ( -0.167 -2.775 0.098) 2.782 1.009 ( -0.167 2.775 0.098) 2.782 1.099 ( -2.159 -1.246 -0.338) 2.516 1.099 ( -2.159 1.246 -0.338) 2.516 1.120 ( -0.700 -2.717 -0.157) 2.811 1.120 ( -0.700 2.717 -0.157) 2.811 1.229 ( 0.103 -1.018 -0.180) 1.039 1.229 ( 0.103 1.018 -0.180) 1.039 1.254 ( 0.991 -0.880 -0.384) 1.380 1.254 ( 0.991 0.880 -0.384) 1.380 1.447 ( -0.604 -1.504 0.223) 1.636 1.447 ( -0.604 1.504 0.223) 1.636 1.458 ( 0.018 -2.689 0.280) 2.704 1.458 ( 0.018 2.689 0.280) 2.704 1.519 ( 1.386 -1.555 0.046) 2.083 1.519 ( 1.386 1.555 0.046) 2.083 1.544 ( 0.831 -0.866 -0.393) 1.263 1.544 ( 0.831 0.866 -0.393) 1.263 1.633 ( 0.322 -0.579 -0.457) 0.805 1.633 ( 0.322 0.579 -0.457) 0.805 1.651 ( 0.694 -1.467 0.300) 1.651 1.651 ( 0.694 1.467 0.300) 1.651 1.816 ( -0.222 -0.316 0.096) 0.398 1.816 ( -0.222 0.316 0.096) 0.398 1.845 ( -0.274 -1.909 0.265) 1.946 1.845 ( -0.274 1.909 0.265) 1.946 2.089 ( -2.566 -4.101 -0.179) 4.841 2.089 ( -2.566 4.101 -0.179) 4.841 2.120 ( -2.007 -3.482 0.060) 4.020 2.120 ( -2.007 3.482 0.060) 4.020 2.235 ( 0.550 -1.601 -0.160) 1.701 2.235 ( 0.550 1.601 -0.160) 1.701 2.278 ( 0.372 -1.406 -0.402) 1.509 2.278 ( 0.372 1.406 -0.402) 1.509 2.524 ( -0.867 -1.092 0.786) 1.600 2.524 ( -0.867 1.092 0.786) 1.600 2.562 ( -0.278 -1.863 -0.051) 1.884 2.562 ( -0.278 1.863 -0.051) 1.884 2.682 ( -0.378 -3.439 0.816) 3.555 2.682 ( -0.378 3.439 0.816) 3.555 2.735 ( 0.363 -2.349 -1.035) 2.592 2.735 ( 0.363 2.349 -1.035) 2.592 2.885 ( -0.331 -0.377 0.756) 0.907 2.885 ( -0.331 0.377 0.756) 0.907 2.928 ( 0.352 -0.051 -0.664) 0.754 2.928 ( 0.352 0.051 -0.664) 0.754 3.537 ( 0.217 -0.727 -0.266) 0.804 3.537 ( 0.217 0.727 -0.266) 0.804 3.593 ( 0.376 -0.588 0.327) 0.771 3.593 ( 0.376 0.588 0.327) 0.771 4.554 ( 0.566 -1.763 -0.210) 1.864 4.554 ( 0.566 1.763 -0.210) 1.864 4.594 ( 0.148 -1.646 0.205) 1.666 4.594 ( 0.148 1.647 0.205) 1.666 5.489 ( -1.665 -3.196 0.054) 3.604 5.489 ( -1.665 3.196 0.054) 3.605 5.575 ( -1.380 -4.545 0.437) 4.770 5.575 ( -1.380 4.545 0.437) 4.770 6.200 ( 0.466 -0.525 1.004) 1.225 6.200 ( 0.466 0.525 1.004) 1.225 6.231 ( 0.306 -6.729 -1.467) 6.894 6.231 ( 0.306 6.729 -1.467) 6.894 6.680 ( 0.771 -0.691 2.569) 2.770 6.680 ( 0.771 0.691 2.569) 2.770 6.714 ( -1.213 -1.721 -2.573) 3.325 6.714 ( -1.213 1.721 -2.573) 3.325 ======================= Grid point 69 (38/55) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -1.437 -1.297 -1.319) 2.342 0.875 ( -1.437 1.297 -1.319) 2.342 0.922 ( 0.638 -4.014 0.080) 4.065 0.922 ( 0.638 4.014 0.080) 4.065 0.938 ( -1.417 -6.946 0.998) 7.159 0.938 ( -1.417 6.946 0.998) 7.159 0.999 ( -0.398 -4.471 -0.103) 4.490 0.999 ( -0.398 4.471 -0.103) 4.490 1.066 ( -0.455 -4.345 -0.239) 4.375 1.066 ( -0.455 4.345 -0.239) 4.375 1.108 ( -1.015 -3.105 0.236) 3.275 1.108 ( -1.015 3.105 0.236) 3.275 1.232 ( 0.120 -1.166 0.427) 1.248 1.232 ( 0.120 1.166 0.427) 1.248 1.271 ( 1.066 -0.534 -1.032) 1.577 1.271 ( 1.066 0.534 -1.032) 1.577 1.430 ( -0.708 -0.563 -0.271) 0.944 1.430 ( -0.708 0.563 -0.271) 0.944 1.465 ( 0.095 -2.016 0.477) 2.074 1.465 ( 0.095 2.016 0.477) 2.074 1.546 ( 1.203 -1.479 -0.537) 1.981 1.546 ( 1.203 1.479 -0.537) 1.981 1.565 ( 0.805 -1.096 0.541) 1.464 1.565 ( 0.805 1.096 0.541) 1.464 1.636 ( 0.465 -0.554 0.122) 0.734 1.636 ( 0.465 0.554 0.122) 0.734 1.655 ( -0.404 -1.734 0.266) 1.800 1.655 ( -0.404 1.734 0.266) 1.800 1.812 ( 0.010 -1.405 -0.629) 1.539 1.812 ( 0.010 1.405 -0.629) 1.539 1.834 ( -0.721 -1.332 -0.248) 1.535 1.834 ( -0.721 1.332 -0.248) 1.535 2.052 ( -1.101 -4.597 0.412) 4.745 2.052 ( -1.101 4.597 0.412) 4.745 2.080 ( -1.478 -4.306 -0.077) 4.553 2.080 ( -1.478 4.306 -0.077) 4.553 2.247 ( 0.493 -1.941 0.369) 2.036 2.247 ( 0.493 1.941 0.369) 2.036 2.280 ( 0.186 -2.929 -0.400) 2.962 2.280 ( 0.186 2.929 -0.400) 2.962 2.517 ( -0.406 -1.298 0.707) 1.533 2.517 ( -0.406 1.298 0.707) 1.533 2.554 ( -0.393 -2.107 -0.132) 2.148 2.554 ( -0.393 2.107 -0.132) 2.148 2.678 ( -0.448 -3.383 0.560) 3.459 2.678 ( -0.448 3.383 0.560) 3.459 2.735 ( 0.362 -1.790 -1.028) 2.096 2.735 ( 0.362 1.790 -1.028) 2.096 2.886 ( -0.207 -0.354 0.885) 0.975 2.886 ( -0.207 0.354 0.885) 0.975 2.929 ( 0.240 -0.146 -0.700) 0.754 2.929 ( 0.240 0.146 -0.700) 0.754 3.540 ( 0.233 -0.807 -0.157) 0.854 3.540 ( 0.233 0.807 -0.157) 0.854 3.600 ( 0.093 -0.721 0.139) 0.740 3.600 ( 0.093 0.721 0.139) 0.740 4.564 ( 0.467 -2.235 0.066) 2.284 4.564 ( 0.467 2.235 0.066) 2.284 4.596 ( -0.020 -1.894 -0.013) 1.894 4.596 ( -0.020 1.894 -0.013) 1.894 5.459 ( -0.583 -5.284 0.349) 5.328 5.459 ( -0.583 5.284 0.349) 5.328 5.549 ( -1.655 -8.211 -0.566) 8.396 5.549 ( -1.655 8.211 -0.566) 8.396 6.197 ( -0.526 -2.372 -0.971) 2.617 6.197 ( -0.526 2.372 -0.971) 2.617 6.245 ( 1.043 -5.354 0.696) 5.499 6.245 ( 1.043 5.354 0.696) 5.499 6.658 ( -1.173 -1.224 -2.362) 2.908 6.658 ( -1.173 1.224 -2.362) 2.908 6.734 ( 1.188 -0.865 2.796) 3.159 6.734 ( 1.188 0.865 2.796) 3.159 ======================= Grid point 71 (39/55) ======================= q-point: (-0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -0.852 -3.362 -0.922) 3.589 0.839 ( -0.852 3.362 -0.922) 3.589 0.928 ( 0.384 -1.992 0.092) 2.031 0.928 ( 0.384 1.992 0.092) 2.031 0.956 ( 1.628 -5.927 1.092) 6.243 0.956 ( 1.628 5.927 1.092) 6.243 1.000 ( 0.559 -6.066 -0.701) 6.132 1.000 ( 0.559 6.066 -0.701) 6.132 1.072 ( 0.333 -1.814 -0.225) 1.858 1.072 ( 0.333 1.814 -0.225) 1.858 1.102 ( 1.456 -0.835 0.333) 1.711 1.102 ( 1.456 0.835 0.333) 1.711 1.234 ( -0.324 -0.822 0.462) 0.997 1.234 ( -0.324 0.822 0.462) 0.997 1.272 ( -0.331 -0.295 -1.118) 1.203 1.272 ( -0.331 0.295 -1.118) 1.203 1.423 ( 0.157 -0.451 -0.170) 0.507 1.423 ( 0.157 0.451 -0.170) 0.507 1.466 ( -0.123 -1.018 0.356) 1.086 1.466 ( -0.123 1.018 0.356) 1.086 1.539 ( -1.408 -1.576 -0.321) 2.138 1.539 ( -1.408 1.576 -0.321) 2.138 1.575 ( 0.067 -1.568 0.356) 1.609 1.575 ( 0.067 1.568 0.356) 1.609 1.641 ( -0.569 -1.064 0.157) 1.217 1.641 ( -0.569 1.064 0.157) 1.217 1.659 ( 0.536 -0.864 0.330) 1.069 1.659 ( 0.536 0.864 0.330) 1.069 1.809 ( -0.302 -1.390 -0.848) 1.656 1.809 ( -0.302 1.390 -0.848) 1.656 1.820 ( 0.107 -1.356 -0.082) 1.363 1.820 ( 0.107 1.356 -0.082) 1.363 2.061 ( 1.750 -4.770 0.473) 5.103 2.061 ( 1.750 4.770 0.473) 5.103 2.079 ( 1.234 -3.573 -0.165) 3.784 2.079 ( 1.234 3.573 -0.165) 3.784 2.254 ( -0.160 -2.214 0.428) 2.261 2.254 ( -0.160 2.214 0.428) 2.261 2.280 ( 0.055 -1.917 -0.455) 1.971 2.280 ( 0.055 1.917 -0.455) 1.971 2.518 ( 0.053 -1.546 0.862) 1.771 2.518 ( 0.053 1.546 0.862) 1.771 2.549 ( 0.173 -1.967 -0.337) 2.003 2.549 ( 0.173 1.967 -0.337) 2.003 2.676 ( -0.132 -2.642 0.666) 2.728 2.676 ( -0.132 2.642 0.666) 2.728 2.734 ( 0.191 -1.999 -1.080) 2.280 2.734 ( 0.191 1.999 -1.080) 2.280 2.888 ( -0.176 -0.456 0.942) 1.062 2.888 ( -0.176 0.456 0.942) 1.062 2.928 ( 0.196 -0.239 -0.763) 0.823 2.928 ( 0.196 0.239 -0.763) 0.823 3.542 ( 0.044 -0.712 -0.164) 0.732 3.542 ( 0.044 0.712 -0.164) 0.732 3.597 ( -0.444 -0.489 0.145) 0.676 3.597 ( -0.444 0.489 0.145) 0.676 4.568 ( -0.153 -1.604 0.086) 1.614 4.568 ( -0.153 1.604 0.086) 1.614 4.593 ( -0.275 -1.639 -0.031) 1.662 4.593 ( -0.275 1.639 -0.031) 1.662 5.473 ( 0.290 -5.423 0.654) 5.470 5.473 ( 0.290 5.423 0.654) 5.470 5.525 ( 1.312 -5.391 -0.870) 5.616 5.525 ( 1.312 5.391 -0.870) 5.616 6.181 ( -0.387 -1.509 -0.606) 1.672 6.181 ( -0.387 1.509 -0.606) 1.672 6.263 ( 0.274 -5.767 0.316) 5.783 6.263 ( 0.274 5.767 0.316) 5.783 6.629 ( -0.659 -0.776 -1.128) 1.519 6.629 ( -0.659 0.776 -1.128) 1.519 6.769 ( 0.827 -1.239 1.576) 2.168 6.769 ( 0.827 1.239 1.576) 2.168 ======================= Grid point 73 (40/55) ======================= q-point: (-0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.157 -6.908 1.146) 7.004 0.834 ( 0.157 6.908 1.146) 7.004 0.942 ( 0.983 -2.493 -0.361) 2.704 0.942 ( 0.983 2.493 -0.361) 2.704 0.991 ( 0.829 -4.193 -0.109) 4.275 0.991 ( 0.829 4.193 -0.109) 4.275 1.006 ( 0.729 -3.124 0.494) 3.245 1.006 ( 0.729 3.124 0.494) 3.245 1.085 ( 1.304 -2.147 -0.800) 2.636 1.085 ( 1.304 2.147 -0.800) 2.636 1.142 ( 1.550 -2.157 -0.000) 2.656 1.142 ( 1.550 2.157 -0.000) 2.656 1.229 ( -0.016 -0.988 -0.174) 1.004 1.229 ( -0.016 0.988 -0.174) 1.004 1.254 ( -0.630 -0.217 -0.401) 0.778 1.254 ( -0.630 0.217 -0.401) 0.778 1.431 ( 0.556 -0.523 0.362) 0.845 1.431 ( 0.556 0.523 0.362) 0.845 1.467 ( -0.058 -2.293 0.211) 2.303 1.467 ( -0.058 2.293 0.211) 2.303 1.510 ( -1.134 -1.325 -0.305) 1.770 1.510 ( -1.134 1.325 -0.305) 1.770 1.573 ( -0.583 -0.516 0.109) 0.786 1.573 ( -0.583 0.516 0.109) 0.786 1.621 ( -1.068 -1.447 -0.480) 1.861 1.621 ( -1.068 1.447 -0.480) 1.861 1.661 ( -0.508 -0.352 0.107) 0.627 1.661 ( -0.508 0.352 0.107) 0.627 1.812 ( 0.724 -1.328 -0.011) 1.513 1.812 ( 0.724 1.328 -0.011) 1.513 1.822 ( 0.103 -0.482 0.388) 0.627 1.822 ( 0.103 0.482 0.388) 0.627 2.104 ( 1.966 -2.842 -0.342) 3.472 2.104 ( 1.966 2.842 -0.342) 3.472 2.117 ( 2.465 -4.038 0.228) 4.736 2.117 ( 2.465 4.038 0.228) 4.736 2.245 ( -0.744 -3.420 -0.113) 3.502 2.245 ( -0.744 3.420 -0.113) 3.502 2.275 ( -0.170 -2.431 -0.466) 2.481 2.275 ( -0.170 2.431 -0.466) 2.481 2.531 ( 0.326 -1.529 1.146) 1.939 2.531 ( 0.326 1.529 1.146) 1.939 2.555 ( 0.583 -1.424 -0.425) 1.597 2.555 ( 0.583 1.424 -0.425) 1.597 2.681 ( -0.099 -2.518 0.970) 2.700 2.681 ( -0.099 2.518 0.970) 2.700 2.730 ( 0.330 -2.994 -1.145) 3.222 2.730 ( 0.330 2.994 -1.145) 3.222 2.890 ( -0.321 -0.376 0.837) 0.972 2.890 ( -0.321 0.376 0.837) 0.972 2.926 ( 0.176 -0.154 -0.758) 0.794 2.926 ( 0.176 0.154 -0.758) 0.794 3.539 ( -0.104 -0.517 -0.306) 0.609 3.539 ( -0.104 0.517 -0.306) 0.609 3.589 ( -0.509 -0.187 0.368) 0.655 3.589 ( -0.509 0.187 0.368) 0.655 4.560 ( -0.503 -0.494 -0.329) 0.778 4.560 ( -0.503 0.494 -0.329) 0.778 4.587 ( -0.284 -0.945 0.325) 1.038 4.587 ( -0.284 0.945 0.325) 1.038 5.471 ( 0.320 -7.761 0.092) 7.768 5.471 ( 0.320 7.761 0.092) 7.768 5.581 ( 2.831 -6.788 0.393) 7.365 5.581 ( 2.831 6.788 0.393) 7.365 6.176 ( -0.036 -1.422 0.267) 1.447 6.176 ( -0.036 1.422 0.267) 1.447 6.258 ( -0.520 -6.473 -0.733) 6.535 6.258 ( -0.520 6.473 -0.733) 6.535 6.620 ( 0.106 -0.058 0.556) 0.569 6.620 ( 0.106 0.058 0.556) 0.569 6.782 ( 0.075 -1.621 -0.550) 1.713 6.782 ( 0.075 1.621 -0.550) 1.713 ======================= Grid point 90 (41/55) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 1.011 0.000 -5.287) 5.383 0.327 ( -1.011 0.000 5.287) 5.383 0.377 ( 3.500 0.000 -5.530) 6.544 0.377 ( -3.500 0.000 5.530) 6.544 0.614 ( 1.980 0.000 -7.651) 7.903 0.614 ( -1.980 0.000 7.651) 7.903 0.711 ( -2.447 0.000 -1.704) 2.982 0.711 ( 2.447 0.000 1.704) 2.982 0.987 ( 2.974 0.000 -1.110) 3.174 0.987 ( -2.974 0.000 1.110) 3.174 1.047 ( -1.859 0.000 0.228) 1.873 1.047 ( 1.859 0.000 -0.228) 1.873 1.223 ( -0.652 0.000 -2.196) 2.291 1.223 ( 0.652 0.000 2.196) 2.291 1.282 ( 0.451 0.000 -0.156) 0.477 1.282 ( -0.451 0.000 0.156) 0.477 1.365 ( 0.390 0.000 -1.807) 1.849 1.365 ( -0.390 0.000 1.807) 1.849 1.451 ( -1.305 0.000 0.088) 1.308 1.451 ( 1.305 0.000 -0.088) 1.308 1.558 ( 0.339 0.000 -2.178) 2.204 1.558 ( -0.339 0.000 2.178) 2.204 1.695 ( -1.328 0.000 -1.957) 2.365 1.695 ( 1.328 0.000 1.957) 2.365 1.729 ( 0.300 0.000 -1.280) 1.315 1.729 ( -0.300 0.000 1.280) 1.315 1.828 ( 1.214 0.000 -1.462) 1.901 1.828 ( -1.214 0.000 1.462) 1.901 1.894 ( 0.908 0.000 -2.287) 2.461 1.894 ( -0.908 0.000 2.287) 2.461 2.002 ( -0.421 0.000 -0.257) 0.494 2.002 ( 0.421 0.000 0.257) 0.494 2.058 ( -0.402 0.000 -0.789) 0.886 2.058 ( 0.402 0.000 0.789) 0.886 2.149 ( 1.811 0.000 -1.271) 2.213 2.149 ( -1.811 0.000 1.271) 2.213 2.359 ( -0.103 0.000 -0.358) 0.372 2.359 ( 0.103 0.000 0.358) 0.372 2.387 ( 0.443 0.000 -1.236) 1.313 2.387 ( -0.443 0.000 1.236) 1.313 2.543 ( -0.001 0.000 -1.231) 1.231 2.543 ( 0.001 0.000 1.231) 1.231 2.575 ( -0.119 0.000 -0.643) 0.653 2.575 ( 0.119 0.000 0.643) 0.653 2.614 ( -1.296 0.000 -0.102) 1.300 2.614 ( 1.296 0.000 0.102) 1.300 2.800 ( -0.317 0.000 -0.216) 0.384 2.800 ( 0.317 0.000 0.216) 0.384 2.870 ( 0.181 0.000 -0.498) 0.530 2.870 ( -0.181 0.000 0.498) 0.530 2.911 ( -1.315 0.000 -0.612) 1.451 2.911 ( 1.315 0.000 0.612) 1.451 3.506 ( 0.757 0.000 -1.059) 1.301 3.506 ( -0.757 0.000 1.059) 1.301 3.647 ( 0.098 0.000 -1.491) 1.494 3.647 ( -0.098 0.000 1.491) 1.494 4.506 ( -0.508 0.000 -0.431) 0.666 4.506 ( 0.508 0.000 0.431) 0.666 4.736 ( -1.002 0.000 -0.283) 1.041 4.736 ( 1.002 0.000 0.283) 1.041 5.421 ( -3.708 0.000 0.660) 3.766 5.421 ( 3.708 0.000 -0.660) 3.766 5.651 ( -9.929 0.000 -1.580) 10.053 5.651 ( 9.929 0.000 1.580) 10.053 6.181 ( 2.300 0.000 -5.558) 6.015 6.181 ( -2.300 0.000 5.558) 6.015 6.273 ( 1.561 0.000 -2.808) 3.213 6.273 ( -1.561 0.000 2.808) 3.213 6.592 ( 0.449 0.000 -0.236) 0.508 6.592 ( -0.449 0.000 0.236) 0.508 7.011 ( -9.081 0.000 0.661) 9.105 7.011 ( 9.081 0.000 -0.661) 9.105 ======================= Grid point 92 (42/55) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 5.704 0.000 -4.514) 7.274 0.339 ( 5.298 0.000 -5.954) 7.970 0.428 ( 0.457 0.000 2.025) 2.076 0.508 ( 5.979 0.000 3.951) 7.166 0.616 ( 3.374 0.000 -7.355) 8.092 0.657 ( 3.961 0.000 2.469) 4.668 0.674 ( 0.737 0.000 -0.821) 1.103 0.763 ( -1.031 0.000 6.503) 6.584 0.935 ( -3.408 0.000 1.840) 3.873 1.002 ( -0.705 0.000 -2.983) 3.065 1.049 ( 2.228 0.000 1.449) 2.658 1.092 ( 3.241 0.000 -0.318) 3.257 1.201 ( -0.693 0.000 -1.530) 1.680 1.227 ( -2.277 0.000 1.589) 2.777 1.268 ( -0.811 0.000 -1.175) 1.427 1.283 ( 1.142 0.000 0.096) 1.146 1.360 ( -0.322 0.000 -2.011) 2.037 1.376 ( -0.710 0.000 1.886) 2.016 1.409 ( -1.935 0.000 0.347) 1.966 1.453 ( -0.609 0.000 -0.389) 0.723 1.559 ( 1.036 0.000 -1.522) 1.841 1.565 ( -0.604 0.000 1.728) 1.831 1.636 ( -2.953 0.000 -1.167) 3.176 1.696 ( -1.570 0.000 0.495) 1.646 1.713 ( -0.955 0.000 -1.086) 1.446 1.718 ( -1.886 0.000 1.917) 2.690 1.835 ( 0.846 0.000 1.956) 2.131 1.838 ( 1.082 0.000 -1.817) 2.115 1.904 ( 0.104 0.000 2.089) 2.091 1.909 ( 1.727 0.000 -2.145) 2.754 1.988 ( -0.923 0.000 -0.413) 1.012 2.011 ( 0.086 0.000 -0.495) 0.502 2.025 ( -1.560 0.000 -0.152) 1.567 2.056 ( -0.637 0.000 0.736) 0.973 2.154 ( 1.148 0.000 1.643) 2.004 2.187 ( 2.578 0.000 -1.480) 2.972 2.378 ( -0.067 0.000 0.616) 0.620 2.379 ( -0.059 0.000 -1.371) 1.372 2.388 ( 1.665 0.000 -0.080) 1.667 2.403 ( 2.962 0.000 0.976) 3.118 2.534 ( 0.104 0.000 -1.071) 1.076 2.548 ( -0.265 0.000 1.149) 1.180 2.566 ( -0.263 0.000 -0.180) 0.318 2.578 ( -0.276 0.000 0.886) 0.928 2.607 ( 0.321 0.000 0.306) 0.443 2.640 ( 0.933 0.000 -0.140) 0.943 2.784 ( -0.976 0.000 -0.367) 1.043 2.799 ( -0.370 0.000 -0.177) 0.410 2.873 ( 0.086 0.000 0.702) 0.707 2.875 ( 0.567 0.000 0.041) 0.568 2.887 ( -0.549 0.000 -0.480) 0.729 2.928 ( 0.034 0.000 -0.189) 0.192 3.493 ( -1.308 0.000 1.121) 1.723 3.504 ( -0.274 0.000 -1.294) 1.323 3.648 ( 1.101 0.000 -1.705) 2.029 3.661 ( 0.175 0.000 1.669) 1.678 4.496 ( -0.182 0.000 -0.378) 0.420 4.508 ( -0.598 0.000 0.098) 0.605 4.729 ( 0.705 0.000 -0.220) 0.739 4.754 ( 0.626 0.000 -0.160) 0.646 5.409 ( 3.220 0.000 2.950) 4.367 5.478 ( 2.844 0.000 -1.733) 3.330 5.523 ( -1.445 0.000 -1.732) 2.255 5.792 ( 3.719 0.000 -5.047) 6.270 6.177 ( -1.614 0.000 4.483) 4.765 6.196 ( 3.367 0.000 -5.234) 6.223 6.265 ( -1.291 0.000 1.358) 1.874 6.313 ( 4.310 0.000 -2.414) 4.940 6.554 ( -3.970 0.000 0.642) 4.022 6.582 ( -1.124 0.000 -0.323) 1.170 6.868 ( -5.854 0.000 6.055) 8.422 7.089 ( -1.542 0.000 -0.955) 1.813 ======================= Grid point 93 (43/55) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 2.128 0.000 -2.620) 3.375 0.397 ( 0.687 0.000 -0.784) 1.042 0.477 ( 7.610 0.000 -0.872) 7.660 0.579 ( -1.595 0.000 1.423) 2.138 0.637 ( 2.608 0.000 1.239) 2.887 0.724 ( -5.502 0.000 4.759) 7.274 0.745 ( 6.794 0.000 -7.296) 9.969 0.759 ( 1.815 0.000 2.460) 3.057 0.909 ( -0.494 0.000 4.129) 4.159 0.957 ( -1.531 0.000 -4.083) 4.360 1.107 ( 2.608 0.000 1.273) 2.902 1.152 ( 0.604 0.000 0.075) 0.609 1.172 ( 1.135 0.000 -2.518) 2.762 1.199 ( -1.664 0.000 2.257) 2.804 1.253 ( -0.074 0.000 -0.522) 0.527 1.275 ( -1.514 0.000 -1.428) 2.081 1.330 ( -0.890 0.000 -0.747) 1.161 1.343 ( -2.402 0.000 0.869) 2.555 1.413 ( -0.051 0.000 2.610) 2.610 1.433 ( -0.411 0.000 -2.148) 2.187 1.561 ( -0.800 0.000 1.721) 1.898 1.563 ( 0.350 0.000 -2.096) 2.125 1.616 ( 1.278 0.000 1.714) 2.138 1.661 ( -1.885 0.000 -0.762) 2.034 1.690 ( -0.276 0.000 -1.293) 1.322 1.694 ( -1.595 0.000 1.508) 2.195 1.853 ( 1.674 0.000 -1.991) 2.601 1.860 ( -0.220 0.000 2.172) 2.183 1.917 ( -0.225 0.000 1.829) 1.843 1.919 ( 0.825 0.000 -1.933) 2.101 1.969 ( -0.481 0.000 -0.146) 0.503 1.978 ( -1.345 0.000 -0.471) 1.425 2.037 ( 1.039 0.000 0.034) 1.040 2.050 ( -0.545 0.000 0.468) 0.718 2.193 ( 1.213 0.000 1.900) 2.255 2.211 ( 0.896 0.000 -1.932) 2.130 2.367 ( 0.162 0.000 -1.450) 1.459 2.369 ( -0.952 0.000 1.354) 1.655 2.429 ( 2.041 0.000 -0.530) 2.109 2.445 ( 0.220 0.000 0.800) 0.829 2.538 ( 0.792 0.000 -0.575) 0.979 2.548 ( -0.540 0.000 0.793) 0.960 2.569 ( 0.629 0.000 -0.375) 0.732 2.577 ( -0.463 0.000 0.655) 0.802 2.622 ( 0.741 0.000 0.693) 1.014 2.639 ( -0.495 0.000 -0.790) 0.933 2.774 ( 0.085 0.000 0.378) 0.388 2.786 ( -0.713 0.000 -0.371) 0.803 2.880 ( 0.084 0.000 0.634) 0.640 2.883 ( 0.174 0.000 -0.492) 0.522 2.890 ( 0.685 0.000 0.788) 1.044 2.913 ( -0.958 0.000 -0.996) 1.381 3.478 ( -0.873 0.000 1.389) 1.640 3.484 ( -0.378 0.000 -1.665) 1.708 3.660 ( 1.218 0.000 -1.761) 2.141 3.667 ( -0.690 0.000 1.724) 1.857 4.493 ( 0.124 0.000 -0.304) 0.328 4.497 ( -0.446 0.000 0.098) 0.457 4.746 ( 0.741 0.000 0.322) 0.808 4.757 ( -0.113 0.000 -0.301) 0.322 5.488 ( 1.169 0.000 1.483) 1.888 5.502 ( 1.154 0.000 -2.625) 2.867 5.591 ( 5.078 0.000 8.683) 10.059 5.736 ( -3.670 0.000 -7.734) 8.560 6.193 ( 0.536 0.000 3.782) 3.820 6.235 ( -0.969 0.000 -2.882) 3.040 6.253 ( 4.663 0.000 -1.239) 4.825 6.335 ( -2.391 0.000 -0.908) 2.558 6.508 ( 0.303 0.000 1.139) 1.178 6.548 ( -2.150 0.000 -0.465) 2.200 6.878 ( 1.245 0.000 7.307) 7.412 6.986 ( -4.733 0.000 -6.230) 7.824 ======================= Grid point 96 (44/55) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -2.241 7.398 -6.622) 10.179 0.381 ( 2.241 7.398 6.622) 10.179 0.469 ( 0.717 7.521 -6.173) 9.756 0.469 ( -0.717 7.521 6.173) 9.756 0.702 ( 0.134 8.036 -3.969) 8.964 0.702 ( -0.134 8.036 3.969) 8.964 0.734 ( -0.474 2.620 -1.242) 2.938 0.734 ( 0.474 2.620 1.242) 2.938 1.050 ( -1.547 4.542 0.019) 4.798 1.050 ( 1.547 4.542 -0.019) 4.798 1.079 ( -0.393 2.064 -0.670) 2.205 1.079 ( 0.393 2.064 0.670) 2.205 1.235 ( -0.300 0.094 -1.033) 1.080 1.235 ( 0.300 0.094 1.033) 1.080 1.301 ( -0.313 2.550 -0.761) 2.679 1.301 ( 0.313 2.550 0.761) 2.679 1.338 ( 0.086 -2.392 -1.779) 2.983 1.338 ( -0.086 -2.392 1.779) 2.983 1.506 ( 0.549 1.338 -0.825) 1.665 1.506 ( -0.549 1.338 0.825) 1.665 1.541 ( -0.319 -1.409 -1.961) 2.435 1.541 ( 0.319 -1.409 1.961) 2.435 1.676 ( -1.186 -1.779 -2.311) 3.149 1.676 ( 1.186 -1.779 2.311) 3.149 1.718 ( -0.121 -0.826 -0.521) 0.984 1.718 ( 0.121 -0.826 0.521) 0.984 1.806 ( 1.288 -3.371 -0.642) 3.666 1.806 ( -1.288 -3.371 0.642) 3.666 1.928 ( -0.142 1.181 -1.013) 1.562 1.928 ( 0.142 1.181 1.013) 1.562 2.006 ( -0.413 0.142 -1.140) 1.221 2.006 ( 0.413 0.142 1.140) 1.221 2.023 ( -0.474 -3.108 -0.820) 3.249 2.023 ( 0.474 -3.108 0.820) 3.249 2.176 ( 0.509 2.491 -0.469) 2.585 2.176 ( -0.509 2.491 0.469) 2.585 2.312 ( -0.353 -1.662 -0.444) 1.756 2.312 ( 0.353 -1.662 0.444) 1.756 2.423 ( 0.388 0.587 -0.990) 1.215 2.423 ( -0.388 0.587 0.990) 1.215 2.528 ( -0.053 -1.315 -0.821) 1.551 2.528 ( 0.053 -1.315 0.821) 1.551 2.584 ( 0.445 0.625 -0.963) 1.231 2.584 ( -0.445 0.625 0.963) 1.231 2.623 ( -0.925 0.577 -0.327) 1.138 2.623 ( 0.925 0.577 0.327) 1.138 2.818 ( -0.085 1.265 -0.560) 1.386 2.818 ( 0.085 1.265 0.560) 1.386 2.871 ( 0.162 0.224 -0.705) 0.757 2.871 ( -0.162 0.224 0.705) 0.757 2.905 ( -0.810 -0.572 -0.444) 1.087 2.905 ( 0.810 -0.572 0.444) 1.087 3.528 ( 0.753 1.222 -1.416) 2.016 3.528 ( -0.753 1.222 1.416) 2.016 3.656 ( 0.286 0.006 -1.172) 1.206 3.656 ( -0.286 0.006 1.172) 1.206 4.508 ( -0.377 0.239 -0.399) 0.599 4.508 ( 0.377 0.239 0.399) 0.599 4.718 ( -0.596 -1.674 -0.582) 1.870 4.718 ( 0.596 -1.674 0.582) 1.870 5.480 ( -2.784 -2.788 -2.921) 4.905 5.480 ( 2.784 -2.788 2.921) 4.905 5.725 ( -0.656 7.059 -5.250) 8.821 5.725 ( 0.656 7.059 5.250) 8.821 6.227 ( 2.394 5.731 -6.885) 9.272 6.227 ( -2.394 5.731 6.885) 9.272 6.359 ( -1.744 7.148 -2.176) 7.673 6.359 ( 1.744 7.148 2.176) 7.673 6.557 ( -0.832 -3.173 -0.655) 3.345 6.557 ( 0.832 -3.173 0.655) 3.345 6.861 ( 5.044 -11.644 -3.101) 13.063 6.861 ( -5.044 -11.644 3.101) 13.063 ======================= Grid point 98 (45/55) ======================= q-point: ( 0.20 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 4.770 6.542 -4.827) 9.426 0.448 ( 0.834 7.678 -0.797) 7.765 0.480 ( 3.904 5.649 -1.556) 7.040 0.560 ( 4.682 5.051 5.326) 8.706 0.659 ( -1.138 4.625 -1.671) 5.048 0.707 ( -1.376 4.507 1.965) 5.105 0.723 ( 2.494 5.089 -2.878) 6.356 0.783 ( -0.131 3.619 2.966) 4.681 1.029 ( -0.643 6.791 1.635) 7.015 1.056 ( -0.023 3.689 -1.809) 4.109 1.088 ( 1.458 2.494 0.673) 2.967 1.124 ( 3.423 2.130 -0.486) 4.061 1.204 ( -1.905 0.077 -0.610) 2.002 1.225 ( -1.504 -0.573 0.969) 1.879 1.288 ( -0.336 2.602 -1.236) 2.900 1.312 ( 0.468 -0.166 -0.627) 0.800 1.337 ( 0.175 0.548 -1.077) 1.221 1.348 ( -0.543 -2.648 1.687) 3.186 1.468 ( -2.706 1.843 0.838) 3.380 1.494 ( -1.808 1.855 -0.066) 2.591 1.537 ( 1.137 -1.816 -1.523) 2.629 1.553 ( -0.418 -1.068 1.173) 1.641 1.624 ( -2.551 -1.196 -1.138) 3.038 1.686 ( -1.339 -1.037 0.760) 1.856 1.695 ( -1.527 -1.946 1.595) 2.943 1.711 ( -0.791 -0.211 -0.518) 0.969 1.803 ( 0.640 -3.397 1.069) 3.618 1.834 ( 0.869 -2.948 -0.502) 3.114 1.916 ( -0.045 -0.013 -0.788) 0.790 1.928 ( -0.536 1.532 0.614) 1.736 1.979 ( -1.563 -0.925 -0.590) 1.910 1.992 ( -1.805 -2.849 -0.575) 3.421 2.015 ( 0.046 -0.637 0.562) 0.851 2.024 ( -0.499 -2.472 0.652) 2.604 2.184 ( 1.280 2.463 0.836) 2.899 2.211 ( 2.405 2.016 -0.786) 3.235 2.314 ( 0.597 -2.044 -0.454) 2.177 2.333 ( 0.832 -2.222 0.345) 2.397 2.429 ( 0.972 0.618 -0.171) 1.164 2.437 ( 1.180 0.383 0.134) 1.248 2.515 ( -0.472 -1.590 0.005) 1.658 2.534 ( -0.019 -1.307 0.298) 1.341 2.582 ( -0.169 1.052 0.683) 1.265 2.584 ( 0.067 0.603 -0.658) 0.895 2.611 ( -0.062 0.293 0.632) 0.699 2.647 ( 0.711 0.476 -0.214) 0.882 2.801 ( -0.933 1.254 0.020) 1.563 2.820 ( -0.199 1.475 -0.305) 1.520 2.871 ( 0.134 -0.080 0.008) 0.156 2.877 ( 0.325 0.172 0.313) 0.483 2.893 ( -0.173 0.279 -0.078) 0.337 2.919 ( 0.293 -0.774 0.056) 0.829 3.508 ( -1.430 1.360 0.818) 2.137 3.527 ( -0.375 1.196 -0.955) 1.576 3.651 ( 0.182 -0.036 -0.358) 0.404 3.667 ( 0.206 -0.480 0.197) 0.558 4.496 ( -0.462 0.268 -0.041) 0.536 4.511 ( -0.391 0.184 -0.059) 0.436 4.715 ( 0.673 -1.445 -0.368) 1.636 4.734 ( 0.617 -1.717 0.203) 1.835 5.397 ( -1.830 -2.486 -0.278) 3.100 5.535 ( 1.409 1.842 1.306) 2.661 5.658 ( -2.528 -3.276 -1.326) 4.345 5.801 ( 0.249 9.165 0.547) 9.184 6.200 ( -0.970 5.049 -1.465) 5.346 6.247 ( 0.491 3.864 1.982) 4.370 6.308 ( -0.879 5.987 -1.417) 6.215 6.409 ( 3.224 4.537 -1.133) 5.680 6.542 ( -0.847 -2.561 -0.121) 2.700 6.569 ( -0.989 1.400 -0.019) 1.714 6.775 ( -3.973 -8.076 6.102) 10.874 6.922 ( 1.301 -12.753 -3.004) 13.167 ======================= Grid point 99 (46/55) ======================= q-point: ( 0.40 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 3.068 4.192 -1.541) 5.419 0.455 ( -0.274 5.388 -0.666) 5.435 0.559 ( 7.298 6.257 -3.438) 10.209 0.645 ( 1.244 2.205 2.223) 3.369 0.652 ( -2.777 4.290 3.053) 5.953 0.691 ( -0.783 -0.882 1.944) 2.274 0.752 ( -1.499 4.204 1.047) 4.584 0.764 ( 1.293 3.552 -3.026) 4.842 1.044 ( 0.448 7.949 1.952) 8.198 1.054 ( 0.984 7.532 -2.443) 7.979 1.119 ( 1.426 0.413 0.706) 1.643 1.151 ( -1.544 -0.115 -0.141) 1.555 1.201 ( 3.053 1.628 -1.885) 3.940 1.215 ( -0.421 0.822 1.952) 2.159 1.275 ( 0.104 1.914 -0.474) 1.975 1.306 ( -1.852 2.755 -0.852) 3.427 1.311 ( 0.113 -2.599 -0.926) 2.762 1.335 ( -2.010 -1.031 0.919) 2.438 1.434 ( -1.310 1.388 1.429) 2.384 1.450 ( -1.886 1.396 -1.043) 2.567 1.543 ( 0.351 -1.627 -1.452) 2.209 1.547 ( -0.906 -1.160 1.220) 1.912 1.609 ( 1.460 -0.914 1.158) 2.076 1.651 ( -1.929 -1.229 -0.454) 2.331 1.688 ( -0.547 -0.564 1.151) 1.394 1.693 ( -0.491 0.119 -0.694) 0.859 1.822 ( 0.922 -3.304 0.120) 3.432 1.837 ( -0.458 -2.959 0.292) 3.009 1.914 ( 0.320 -0.851 -0.738) 1.171 1.921 ( -0.595 -0.109 0.245) 0.652 1.953 ( -0.456 -1.931 -0.104) 1.986 1.961 ( -1.014 -1.458 -0.323) 1.805 2.020 ( 0.376 -1.503 -0.221) 1.565 2.023 ( -0.198 -2.469 0.633) 2.557 2.220 ( 1.358 2.166 1.304) 2.870 2.237 ( 0.816 2.223 -1.423) 2.762 2.323 ( 0.556 -2.414 -0.109) 2.479 2.334 ( -0.641 -2.682 0.354) 2.781 2.446 ( 1.117 0.013 -0.349) 1.170 2.459 ( 0.095 0.022 0.323) 0.337 2.517 ( 0.566 -1.734 0.501) 1.892 2.531 ( -0.414 -1.545 -0.153) 1.607 2.581 ( 0.260 0.783 -0.609) 1.025 2.585 ( -0.222 1.151 0.546) 1.293 2.624 ( 0.675 0.306 0.960) 1.213 2.643 ( -0.500 0.371 -0.997) 1.175 2.795 ( 0.084 1.460 0.737) 1.637 2.809 ( -0.621 1.498 -0.688) 1.762 2.875 ( 0.154 -0.356 0.275) 0.475 2.880 ( -0.048 -0.270 -0.382) 0.470 2.900 ( 0.566 0.619 0.736) 1.116 2.915 ( -0.456 0.065 -0.540) 0.710 3.494 ( -0.436 1.483 1.077) 1.884 3.507 ( -0.745 1.466 -1.243) 2.062 3.656 ( 0.638 -0.419 -0.671) 1.016 3.664 ( -0.571 -0.632 0.493) 0.984 4.493 ( 0.028 0.273 0.329) 0.428 4.500 ( -0.379 0.319 -0.412) 0.644 4.730 ( 0.762 -1.556 0.082) 1.735 4.739 ( -0.138 -1.580 -0.051) 1.587 5.437 ( 4.515 -5.001 2.476) 7.178 5.544 ( -3.743 0.319 0.186) 3.761 5.624 ( 2.878 -3.171 -1.405) 4.506 5.725 ( -6.045 5.820 -1.402) 8.507 6.191 ( 0.806 1.860 -0.060) 2.028 6.226 ( -2.216 1.083 -0.894) 2.623 6.367 ( 4.988 7.858 2.567) 9.655 6.455 ( 0.629 5.484 -2.622) 6.111 6.503 ( -1.932 0.857 0.689) 2.223 6.530 ( -2.003 -1.121 -0.061) 2.296 6.802 ( 1.365 -6.477 6.306) 9.142 6.879 ( -2.113 -8.805 -5.112) 10.398 ======================= Grid point 102 (47/55) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -1.454 10.560 -3.607) 11.254 0.587 ( 1.454 10.560 3.607) 11.254 0.616 ( 2.978 8.373 -3.635) 9.601 0.616 ( -2.978 8.373 3.635) 9.601 0.810 ( -0.077 5.337 -2.283) 5.806 0.810 ( 0.077 5.337 2.283) 5.806 0.913 ( -0.991 11.398 -2.414) 11.693 0.913 ( 0.991 11.398 2.414) 11.693 1.097 ( -1.223 1.733 -0.257) 2.137 1.097 ( 1.223 1.733 0.257) 2.137 1.156 ( 0.569 3.591 -0.478) 3.667 1.156 ( -0.569 3.591 0.478) 3.667 1.227 ( 0.438 -0.382 -0.714) 0.921 1.227 ( -0.438 -0.382 0.714) 0.921 1.258 ( -1.360 -4.120 -1.834) 4.710 1.258 ( 1.360 -4.120 1.834) 4.710 1.396 ( -1.086 4.720 -1.763) 5.154 1.396 ( 1.086 4.720 1.763) 5.154 1.486 ( -0.142 -1.413 -2.768) 3.111 1.486 ( 0.142 -1.413 2.768) 3.111 1.514 ( -0.794 -1.421 -1.354) 2.118 1.514 ( 0.794 -1.421 1.354) 2.118 1.626 ( -0.581 -3.429 -2.201) 4.116 1.626 ( 0.581 -3.429 2.201) 4.116 1.685 ( -0.819 -3.194 0.005) 3.297 1.685 ( 0.819 -3.194 -0.005) 3.297 1.727 ( -1.448 -3.726 -0.308) 4.010 1.727 ( 1.448 -3.726 0.308) 4.010 1.894 ( -0.218 -3.417 -1.209) 3.631 1.894 ( 0.218 -3.417 1.209) 3.631 1.939 ( 0.462 -3.952 -1.079) 4.123 1.939 ( -0.462 -3.952 1.079) 4.123 2.026 ( 0.162 1.177 -0.612) 1.336 2.026 ( -0.162 1.177 0.612) 1.336 2.216 ( 0.800 0.756 -0.609) 1.258 2.216 ( -0.800 0.756 0.609) 1.258 2.296 ( 0.342 -0.801 -0.367) 0.945 2.296 ( -0.342 -0.801 0.367) 0.945 2.396 ( 0.441 -2.950 -0.823) 3.094 2.396 ( -0.441 -2.950 0.823) 3.094 2.506 ( -0.739 -0.450 -0.145) 0.878 2.506 ( 0.739 -0.450 0.145) 0.878 2.585 ( 0.137 -0.605 -1.210) 1.360 2.585 ( -0.137 -0.605 1.210) 1.360 2.638 ( -1.258 1.028 -0.477) 1.693 2.638 ( 1.258 1.028 0.477) 1.693 2.822 ( 0.877 -1.330 -0.466) 1.660 2.822 ( -0.877 -1.330 0.466) 1.660 2.882 ( 0.272 0.838 -0.954) 1.299 2.882 ( -0.272 0.838 0.954) 1.299 2.898 ( 0.569 0.168 -0.362) 0.695 2.898 ( -0.569 0.168 0.362) 0.695 3.542 ( 0.582 0.209 -1.068) 1.234 3.542 ( -0.582 0.209 1.068) 1.234 3.636 ( 0.454 -1.748 -1.034) 2.081 3.636 ( -0.454 -1.748 1.034) 2.081 4.515 ( 0.154 0.438 -0.311) 0.559 4.515 ( -0.154 0.438 0.311) 0.559 4.674 ( -0.245 -2.566 -0.700) 2.671 4.674 ( 0.245 -2.566 0.700) 2.671 5.403 ( -2.517 -2.590 -3.344) 4.922 5.403 ( 2.517 -2.590 3.344) 4.922 5.754 ( -4.018 -2.734 -3.237) 5.839 5.754 ( 4.018 -2.734 3.237) 5.839 6.325 ( 3.266 -0.333 -5.402) 6.322 6.325 ( -3.266 -0.333 5.402) 6.322 6.468 ( -0.996 -2.953 -3.168) 4.444 6.468 ( 0.996 -2.953 3.168) 4.444 6.520 ( -4.399 5.344 -4.023) 8.006 6.520 ( 4.399 5.344 4.023) 8.006 6.676 ( -3.154 -4.103 -0.268) 5.182 6.676 ( 3.154 -4.103 0.268) 5.182 ======================= Grid point 104 (48/55) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.542 9.772 -3.420) 10.367 0.604 ( -1.423 8.666 3.904) 9.611 0.626 ( 3.361 7.960 -4.765) 9.867 0.686 ( 2.320 7.257 3.301) 8.304 0.757 ( -3.493 4.802 -0.158) 5.940 0.798 ( -2.769 5.986 2.042) 6.904 0.892 ( 0.618 11.038 -1.273) 11.129 0.944 ( 0.171 9.873 0.473) 9.885 1.090 ( 1.048 0.930 -0.183) 1.413 1.139 ( 1.007 3.015 -0.289) 3.192 1.159 ( 2.453 1.596 -0.255) 2.937 1.164 ( 0.128 3.282 0.290) 3.297 1.203 ( -1.573 0.464 -0.969) 1.905 1.216 ( -0.565 0.054 1.050) 1.194 1.235 ( 0.125 -4.553 -1.932) 4.948 1.279 ( -0.557 -3.691 0.854) 3.829 1.371 ( -0.539 4.198 -0.721) 4.294 1.422 ( -0.286 4.857 1.072) 4.982 1.458 ( -0.755 -0.922 -0.916) 1.503 1.499 ( 0.004 -0.690 0.209) 0.721 1.509 ( 0.710 -0.468 -0.224) 0.880 1.531 ( -0.141 -1.036 1.298) 1.667 1.593 ( -1.523 -2.030 -1.611) 3.006 1.643 ( -0.259 -3.511 1.551) 3.847 1.654 ( -1.836 -2.437 0.398) 3.077 1.694 ( -0.354 -1.991 -0.167) 2.029 1.714 ( 0.616 -5.015 0.470) 5.075 1.751 ( 0.747 -4.529 -0.107) 4.592 1.877 ( -0.802 -3.201 -0.696) 3.373 1.902 ( 0.059 -3.237 0.302) 3.251 1.921 ( -1.368 -4.395 0.085) 4.604 1.936 ( -0.708 -2.726 -0.022) 2.816 2.002 ( -1.333 0.399 -0.024) 1.391 2.009 ( -1.820 0.397 -0.121) 1.867 2.213 ( 0.354 -0.308 0.279) 0.546 2.239 ( 1.816 0.497 -0.333) 1.912 2.293 ( -0.308 -1.504 0.427) 1.593 2.299 ( -0.099 -1.411 -0.455) 1.486 2.403 ( 0.751 -3.285 -0.073) 3.370 2.414 ( 1.323 -2.214 0.205) 2.587 2.487 ( -0.871 -0.652 0.236) 1.113 2.512 ( -0.140 -0.376 -0.131) 0.422 2.582 ( 0.210 -0.899 -0.754) 1.192 2.594 ( 0.033 -0.187 0.919) 0.938 2.620 ( 0.020 0.804 0.270) 0.848 2.663 ( 0.753 1.018 -0.393) 1.326 2.808 ( -0.796 -0.975 0.621) 1.403 2.827 ( 0.066 -1.485 -0.974) 1.777 2.875 ( -0.206 0.624 -0.257) 0.706 2.884 ( -0.277 0.631 0.513) 0.859 2.898 ( 0.229 0.506 0.489) 0.740 2.909 ( 0.644 -0.025 -0.311) 0.716 3.529 ( -0.934 0.657 0.564) 1.274 3.542 ( -0.135 0.279 -0.812) 0.869 3.637 ( -0.073 -1.553 0.727) 1.716 3.640 ( 0.506 -1.670 -0.806) 1.922 4.507 ( -0.383 0.697 0.355) 0.871 4.517 ( -0.069 0.624 -0.298) 0.695 4.675 ( 0.685 -2.356 -0.353) 2.479 4.690 ( 0.721 -2.739 0.319) 2.850 5.338 ( -1.522 -1.552 -1.465) 2.621 5.468 ( 1.769 -4.463 1.776) 5.119 5.642 ( -4.579 -0.577 -0.878) 4.698 5.820 ( -0.133 -4.296 0.085) 4.299 6.288 ( -4.073 -1.757 4.966) 6.659 6.296 ( -2.291 -0.637 -6.200) 6.640 6.429 ( -0.353 2.475 -2.452) 3.502 6.455 ( 1.974 0.119 -1.067) 2.247 6.519 ( 1.039 2.154 1.144) 2.651 6.610 ( -3.914 -3.602 1.005) 5.413 6.631 ( 4.069 1.591 2.752) 5.164 6.726 ( 1.614 -4.121 0.586) 4.464 ======================= Grid point 105 (49/55) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 2.526 8.256 -0.916) 8.682 0.599 ( -1.162 8.819 0.283) 8.900 0.660 ( 3.653 4.988 -5.115) 8.024 0.695 ( -3.576 2.637 3.190) 5.470 0.726 ( 0.497 5.345 2.045) 5.744 0.758 ( -2.046 6.086 0.382) 6.432 0.903 ( 0.495 9.707 0.523) 9.733 0.925 ( -1.422 9.515 -0.549) 9.636 1.114 ( 0.924 -1.042 -0.163) 1.403 1.135 ( -1.566 -1.086 0.590) 1.995 1.164 ( 1.305 3.992 0.246) 4.207 1.186 ( 0.152 3.663 -0.998) 3.800 1.224 ( 2.601 0.857 -1.110) 2.955 1.228 ( 0.598 -3.274 -0.265) 3.338 1.235 ( 0.915 -0.127 0.890) 1.283 1.254 ( -1.633 -2.622 0.022) 3.089 1.366 ( 0.468 3.334 0.505) 3.405 1.400 ( -1.532 5.205 -0.828) 5.488 1.449 ( -0.154 1.036 0.425) 1.130 1.477 ( -2.274 1.678 -0.204) 2.834 1.520 ( 1.140 -0.022 -1.735) 2.076 1.531 ( -1.121 0.187 1.994) 2.295 1.575 ( 1.033 -2.516 -0.207) 2.728 1.609 ( -2.216 -2.997 -0.103) 3.729 1.662 ( 0.725 -2.420 1.061) 2.740 1.682 ( -0.746 -2.068 -0.332) 2.223 1.737 ( 1.146 -4.423 0.483) 4.594 1.755 ( -0.341 -4.533 0.053) 4.547 1.863 ( -0.243 -3.511 0.567) 3.565 1.882 ( -1.361 -3.476 -1.167) 3.911 1.912 ( 0.278 -2.491 -0.093) 2.508 1.921 ( -0.786 -2.750 0.286) 2.874 1.982 ( -0.435 -0.928 -0.026) 1.025 1.986 ( -0.498 -1.218 -0.204) 1.332 2.232 ( 1.380 -1.848 0.355) 2.334 2.267 ( -1.065 -1.203 -0.861) 1.823 2.276 ( 0.954 -1.972 0.236) 2.204 2.296 ( -0.546 -0.871 0.336) 1.082 2.418 ( 0.937 -2.806 -0.114) 2.961 2.430 ( -0.059 -2.542 0.005) 2.543 2.488 ( 0.471 -0.748 0.945) 1.294 2.503 ( -0.503 -0.770 -0.487) 1.040 2.584 ( 0.544 -0.703 -0.467) 1.004 2.594 ( -0.623 -0.530 0.472) 0.945 2.637 ( 0.961 0.854 0.959) 1.604 2.659 ( -0.437 1.088 -1.193) 1.672 2.804 ( -0.150 -0.942 1.124) 1.474 2.815 ( -0.321 -1.335 -1.284) 1.880 2.874 ( 0.324 0.592 -0.376) 0.772 2.880 ( -0.499 0.444 0.489) 0.828 2.908 ( 0.321 0.303 0.570) 0.721 2.914 ( 0.083 -0.004 -0.440) 0.448 3.521 ( -0.245 1.011 0.735) 1.274 3.529 ( -0.436 0.759 -0.906) 1.260 3.640 ( -0.007 -1.255 0.488) 1.347 3.642 ( 0.216 -1.374 -0.568) 1.502 4.507 ( -0.002 0.999 0.496) 1.115 4.512 ( -0.140 0.945 -0.476) 1.068 4.689 ( 0.740 -2.432 0.044) 2.543 4.698 ( -0.058 -2.587 -0.013) 2.587 5.351 ( 2.945 -2.533 1.357) 4.114 5.444 ( -4.154 -4.753 -2.394) 6.751 5.633 ( 3.070 -0.496 3.840) 4.941 5.749 ( -5.223 -2.805 -3.155) 6.716 6.228 ( -0.931 -0.621 -1.440) 1.824 6.240 ( -2.326 -1.294 0.180) 2.668 6.461 ( 4.070 -0.405 -1.376) 4.315 6.497 ( 1.939 0.416 0.179) 1.991 6.527 ( -1.262 1.878 1.775) 2.876 6.540 ( -3.669 -0.681 -0.113) 3.733 6.705 ( 2.197 -0.618 1.740) 2.870 6.738 ( -0.444 -2.774 -0.439) 2.843 ======================= Grid point 108 (50/55) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -0.177 8.059 -3.833) 8.926 0.741 ( 0.177 8.059 3.833) 8.926 0.838 ( -0.483 10.547 -2.129) 10.770 0.838 ( 0.483 10.547 2.129) 10.770 0.930 ( -0.884 6.245 -1.878) 6.581 0.930 ( 0.884 6.245 1.879) 6.581 1.051 ( 0.358 0.257 -1.921) 1.971 1.051 ( -0.358 0.257 1.921) 1.971 1.128 ( -0.964 -1.240 -0.802) 1.763 1.128 ( 0.964 -1.240 0.802) 1.763 1.170 ( 1.133 -1.456 -1.488) 2.370 1.170 ( -1.133 -1.456 1.488) 2.370 1.193 ( -0.690 1.312 -0.534) 1.575 1.193 ( 0.690 1.312 0.534) 1.575 1.250 ( -0.340 0.691 -0.338) 0.841 1.250 ( 0.340 0.691 0.338) 0.841 1.444 ( -0.442 0.562 -1.765) 1.904 1.444 ( 0.442 0.562 1.765) 1.904 1.467 ( 0.159 -0.305 -0.992) 1.050 1.467 ( -0.159 -0.305 0.992) 1.050 1.541 ( 1.041 1.469 -0.750) 1.951 1.541 ( -1.041 1.469 0.750) 1.951 1.552 ( 0.430 -1.498 -1.043) 1.875 1.552 ( -0.430 -1.498 1.043) 1.875 1.597 ( -0.281 -4.233 -0.941) 4.345 1.597 ( 0.281 -4.233 0.941) 4.345 1.667 ( -0.710 -2.070 -0.834) 2.342 1.667 ( 0.710 -2.070 0.834) 2.342 1.840 ( -0.076 -1.768 -0.642) 1.882 1.840 ( 0.076 -1.768 0.642) 1.882 1.875 ( 0.299 -2.431 -0.611) 2.524 1.875 ( -0.299 -2.431 0.611) 2.524 2.062 ( 0.747 2.538 -0.337) 2.667 2.062 ( -0.747 2.538 0.337) 2.667 2.205 ( -1.072 -1.664 -0.429) 2.026 2.205 ( 1.072 -1.664 0.429) 2.026 2.249 ( 0.700 -3.519 -0.703) 3.656 2.249 ( -0.700 -3.519 0.703) 3.656 2.324 ( -0.454 -3.855 -0.127) 3.884 2.324 ( 0.454 -3.855 0.127) 3.884 2.519 ( -0.490 1.628 -0.537) 1.783 2.519 ( 0.490 1.628 0.537) 1.783 2.571 ( 0.178 -0.690 -0.896) 1.145 2.571 ( -0.178 -0.690 0.896) 1.145 2.662 ( -0.142 1.494 -0.579) 1.608 2.662 ( 0.142 1.494 0.579) 1.608 2.774 ( 0.249 -3.171 -1.115) 3.371 2.774 ( -0.249 -3.171 1.115) 3.371 2.896 ( 0.320 0.501 -0.612) 0.853 2.896 ( -0.320 0.501 0.612) 0.853 2.907 ( 0.138 0.474 -0.464) 0.677 2.907 ( -0.138 0.474 0.464) 0.677 3.538 ( 0.319 -0.419 -0.573) 0.779 3.538 ( -0.319 -0.419 0.573) 0.779 3.603 ( 0.327 -1.221 -0.438) 1.338 3.603 ( -0.327 -1.221 0.438) 1.338 4.529 ( 0.639 1.001 -0.266) 1.217 4.529 ( -0.639 1.001 0.266) 1.217 4.624 ( 0.276 -2.345 -0.590) 2.434 4.624 ( -0.276 -2.345 0.590) 2.434 5.417 ( -1.556 4.010 -3.020) 5.256 5.417 ( 1.556 4.010 3.020) 5.256 5.679 ( -3.122 -4.532 -1.887) 5.818 5.679 ( 3.122 -4.532 1.887) 5.818 6.241 ( 1.614 -5.012 -2.345) 5.764 6.241 ( -1.614 -5.012 2.345) 5.764 6.326 ( 0.889 -8.133 -5.232) 9.711 6.326 ( -0.889 -8.133 5.232) 9.711 6.642 ( -2.128 4.817 -3.027) 6.074 6.642 ( 2.128 4.817 3.027) 6.074 6.686 ( -1.369 2.072 -4.186) 4.867 6.686 ( 1.369 2.072 4.186) 4.867 ======================= Grid point 110 (51/55) ======================= q-point: ( 0.20 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.199 8.394 -3.244) 9.002 0.765 ( -0.041 8.175 3.134) 8.755 0.812 ( -0.356 9.340 -1.562) 9.476 0.849 ( -1.260 8.513 -0.599) 8.627 0.878 ( -2.943 7.174 0.063) 7.754 0.932 ( -1.642 6.384 1.027) 6.671 1.046 ( 0.533 1.115 -0.108) 1.240 1.062 ( -0.181 0.806 0.523) 0.978 1.094 ( -1.715 -2.943 -0.667) 3.471 1.121 ( -1.481 -0.913 -0.127) 1.744 1.143 ( -1.448 -2.590 0.903) 3.102 1.189 ( 0.156 -2.737 -0.434) 2.776 1.198 ( 1.187 1.139 -0.779) 1.820 1.216 ( 1.106 2.066 0.412) 2.380 1.237 ( 0.227 1.162 0.046) 1.185 1.250 ( -0.166 0.655 -0.051) 0.677 1.418 ( -0.542 2.061 -1.578) 2.651 1.450 ( 0.290 -1.414 0.004) 1.443 1.480 ( 0.501 -3.112 0.920) 3.283 1.494 ( 0.967 2.250 0.888) 2.605 1.523 ( -0.422 1.359 -0.571) 1.533 1.536 ( -0.134 0.877 0.913) 1.273 1.571 ( 0.950 -1.501 0.014) 1.777 1.572 ( 0.571 0.794 -0.106) 0.984 1.585 ( -0.368 -4.424 0.135) 4.441 1.625 ( 1.717 -3.023 1.094) 3.645 1.647 ( -0.240 -0.373 -1.146) 1.229 1.680 ( 0.201 -2.603 0.484) 2.656 1.827 ( -0.866 -1.415 -0.818) 1.850 1.845 ( -1.693 -2.764 0.307) 3.256 1.847 ( 0.552 -2.230 0.185) 2.305 1.883 ( -0.201 -2.456 -0.942) 2.638 2.025 ( -2.658 2.618 0.719) 3.799 2.042 ( -2.318 2.513 -0.576) 3.467 2.176 ( -1.341 -3.174 0.192) 3.451 2.226 ( -1.781 -4.954 0.273) 5.272 2.235 ( 1.219 -0.332 -0.166) 1.274 2.255 ( 0.370 -2.677 0.147) 2.706 2.324 ( 0.349 -4.343 0.257) 4.364 2.345 ( 1.292 -4.343 -0.118) 4.533 2.503 ( -0.646 1.938 0.038) 2.043 2.524 ( -0.586 1.262 0.106) 1.396 2.562 ( -0.154 -0.871 0.037) 0.885 2.580 ( 0.165 -0.992 -0.198) 1.025 2.646 ( -0.398 1.788 0.836) 2.013 2.681 ( 0.740 1.013 -0.913) 1.552 2.766 ( -0.138 -2.961 -0.723) 3.051 2.772 ( -0.515 -3.415 0.419) 3.479 2.891 ( -0.144 0.775 0.270) 0.833 2.899 ( -0.392 0.579 0.557) 0.894 2.908 ( 0.484 0.373 -0.413) 0.737 2.913 ( 0.275 0.212 -0.131) 0.371 3.534 ( -0.243 0.005 0.325) 0.406 3.541 ( 0.139 -0.304 -0.414) 0.532 3.604 ( 0.171 -1.195 0.402) 1.273 3.611 ( 0.613 -1.254 -0.495) 1.481 4.524 ( -0.017 1.210 0.454) 1.293 4.538 ( 0.423 1.417 -0.322) 1.514 4.628 ( 0.457 -2.510 0.124) 2.554 4.631 ( 0.613 -2.738 -0.192) 2.813 5.366 ( -1.385 4.330 -1.998) 4.966 5.450 ( -0.104 2.894 2.097) 3.575 5.601 ( -3.325 -3.405 -0.867) 4.837 5.716 ( -0.483 -5.956 0.011) 5.976 6.211 ( -2.601 -3.965 1.607) 5.007 6.224 ( -1.033 -3.602 -2.330) 4.413 6.329 ( 2.360 -7.821 -4.335) 9.249 6.354 ( 0.074 -7.966 4.612) 9.206 6.597 ( -0.829 4.213 -1.428) 4.525 6.632 ( -1.204 2.681 -3.497) 4.568 6.705 ( 2.071 3.579 2.508) 4.836 6.733 ( 0.584 1.812 3.521) 4.003 ======================= Grid point 111 (52/55) ======================= q-point: ( 0.40 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 2.105 7.626 -1.306) 8.019 0.770 ( -2.726 6.712 -0.846) 7.293 0.785 ( -0.144 7.847 2.219) 8.156 0.809 ( -0.987 9.163 -2.005) 9.431 0.858 ( 0.401 7.181 1.242) 7.299 0.893 ( -2.235 6.479 -0.452) 6.868 1.045 ( -1.326 1.470 1.666) 2.588 1.049 ( -0.343 1.491 -1.008) 1.833 1.084 ( 0.901 -0.814 -0.637) 1.371 1.100 ( -0.925 -1.627 0.675) 1.990 1.128 ( -0.367 -4.991 0.458) 5.026 1.152 ( -2.124 -3.302 -0.882) 4.024 1.229 ( 1.823 1.427 0.326) 2.338 1.243 ( 0.989 0.452 0.367) 1.148 1.246 ( -0.196 0.174 -0.032) 0.264 1.257 ( 0.668 1.058 -0.745) 1.456 1.417 ( 1.280 1.875 -0.002) 2.271 1.448 ( -0.995 -1.203 0.015) 1.562 1.487 ( 0.153 -2.114 0.254) 2.135 1.497 ( -0.684 0.471 -0.357) 0.904 1.524 ( 0.918 1.034 -0.277) 1.410 1.551 ( -1.649 -0.445 -0.149) 1.715 1.556 ( 1.604 1.827 0.186) 2.439 1.578 ( -0.601 1.490 0.750) 1.773 1.602 ( 1.213 -1.577 0.172) 1.997 1.623 ( -0.621 -0.538 -0.818) 1.159 1.673 ( 1.171 -2.052 0.628) 2.445 1.684 ( -0.087 -2.516 0.383) 2.547 1.805 ( -0.400 -1.847 0.404) 1.932 1.824 ( -1.057 -1.969 -0.484) 2.286 1.858 ( 0.192 -2.364 0.179) 2.378 1.864 ( -0.528 -2.876 -0.843) 3.043 1.990 ( -1.077 2.249 0.460) 2.535 1.997 ( -1.331 2.193 -0.486) 2.611 2.163 ( 0.012 -4.607 0.295) 4.616 2.185 ( -2.005 -5.215 -0.115) 5.589 2.254 ( 1.005 -1.396 -0.523) 1.798 2.264 ( -0.123 -1.603 0.531) 1.693 2.340 ( 0.886 -4.775 0.961) 4.951 2.357 ( 0.056 -4.766 -0.697) 4.817 2.498 ( 0.048 1.604 0.377) 1.648 2.509 ( -0.723 1.097 -0.226) 1.334 2.563 ( 0.262 -1.145 0.198) 1.191 2.574 ( -0.506 -1.270 -0.441) 1.437 2.656 ( 0.436 1.229 1.554) 2.029 2.675 ( -0.257 0.760 -1.710) 1.889 2.763 ( 0.139 -2.836 -0.377) 2.864 2.765 ( -0.354 -3.114 0.311) 3.149 2.892 ( 0.230 0.936 -0.281) 1.004 2.895 ( -0.396 0.803 0.675) 1.121 2.913 ( 0.099 0.136 0.144) 0.221 2.915 ( 0.103 -0.003 -0.376) 0.390 3.534 ( 0.000 0.418 0.345) 0.542 3.538 ( -0.088 0.208 -0.406) 0.465 3.612 ( 0.224 -1.229 0.539) 1.361 3.616 ( 0.261 -1.239 -0.596) 1.399 4.532 ( 0.319 1.613 0.540) 1.731 4.539 ( -0.054 1.740 -0.463) 1.801 4.637 ( 0.428 -2.708 -0.022) 2.741 4.640 ( 0.199 -3.070 0.022) 3.076 5.360 ( 1.755 3.572 0.043) 3.980 5.421 ( -3.368 2.647 -0.650) 4.333 5.584 ( 1.535 -4.228 2.638) 5.214 5.662 ( -3.582 -5.666 -2.623) 7.198 6.181 ( -0.874 -2.113 0.884) 2.452 6.192 ( -0.884 -2.093 -1.502) 2.723 6.353 ( 2.771 -7.508 -3.320) 8.664 6.373 ( -1.427 -8.134 3.807) 9.093 6.588 ( 0.025 3.285 0.360) 3.304 6.600 ( -0.408 2.917 -1.936) 3.524 6.745 ( 1.146 2.559 0.367) 2.828 6.753 ( -0.279 1.964 1.859) 2.719 ======================= Grid point 114 (53/55) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 -0.000 -0.000) 0.000 0.927 ( -0.000 -0.000 0.000) 0.000 1.002 ( -0.000 -0.000 -0.000) 0.000 1.002 ( -0.000 0.000 -0.000) 0.000 1.006 ( 0.000 -0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 -0.000 0.000) 0.000 1.121 ( -0.000 0.000 0.000) 0.000 1.126 ( -0.000 -0.000 -0.000) 0.000 1.126 ( -0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.221 ( -0.000 0.000 0.000) 0.000 1.247 ( 0.000 -0.000 0.000) 0.000 1.247 ( -0.000 0.000 0.000) 0.000 1.449 ( -0.000 -0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.467 ( -0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.506 ( -0.000 0.000 0.000) 0.000 1.506 ( -0.000 0.000 0.000) 0.000 1.532 ( -0.000 0.000 -0.000) 0.000 1.532 ( -0.000 0.000 0.000) 0.000 1.623 ( -0.000 0.000 -0.000) 0.000 1.623 ( -0.000 0.000 0.000) 0.000 1.644 ( 0.000 -0.000 0.000) 0.000 1.644 ( 0.000 -0.000 0.000) 0.000 1.827 ( -0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.843 ( -0.000 -0.000 0.000) 0.000 1.843 ( -0.000 0.000 0.000) 0.000 2.120 ( 0.000 -0.000 0.000) 0.000 2.120 ( -0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.140 ( -0.000 0.000 0.000) 0.000 2.227 ( 0.000 -0.000 0.000) 0.000 2.227 ( -0.000 0.000 0.000) 0.000 2.269 ( -0.000 -0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 -0.000 -0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 -0.000) 0.000 2.554 ( -0.000 0.000 0.000) 0.000 2.699 ( 0.000 -0.000 0.000) 0.000 2.699 ( -0.000 -0.000 0.000) 0.000 2.717 ( -0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 -0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.912 ( -0.000 0.000 0.000) 0.000 2.912 ( -0.000 0.000 0.000) 0.000 3.533 ( -0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 -0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.594 ( -0.000 -0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 5.508 ( -0.000 0.000 0.000) 0.000 5.508 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 -0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 6.206 ( -0.000 -0.000 -0.000) 0.000 6.206 ( 0.000 -0.000 0.000) 0.000 6.212 ( -0.000 0.000 -0.000) 0.000 6.212 ( -0.000 0.000 0.000) 0.000 6.694 ( -0.000 -0.000 -0.000) 0.000 6.694 ( -0.000 -0.000 -0.000) 0.000 6.706 ( 0.000 -0.000 0.000) 0.000 6.706 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 118 (54/55) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.883 -5.735 -2.603) 6.360 0.875 ( -0.883 5.735 -2.603) 6.360 0.929 ( -0.704 -4.726 1.158) 4.916 0.929 ( -0.704 4.726 1.158) 4.916 0.978 ( -1.065 -2.054 0.552) 2.378 0.978 ( -1.065 2.054 0.552) 2.378 1.016 ( -0.662 -5.475 0.153) 5.517 1.016 ( -0.662 5.475 0.153) 5.517 1.081 ( -1.903 -3.649 -0.730) 4.180 1.081 ( -1.903 3.649 -0.730) 4.180 1.133 ( -0.670 -3.663 0.849) 3.819 1.133 ( -0.670 3.663 0.849) 3.819 1.227 ( 0.581 -1.260 0.023) 1.387 1.227 ( 0.581 1.260 0.023) 1.387 1.250 ( 0.175 -0.811 -0.003) 0.830 1.250 ( 0.175 0.811 -0.003) 0.830 1.440 ( -0.752 -1.058 -0.474) 1.381 1.440 ( -0.752 1.058 -0.474) 1.381 1.469 ( 0.093 -2.189 0.251) 2.206 1.469 ( 0.093 2.189 0.251) 2.206 1.510 ( 1.151 -0.896 -0.502) 1.543 1.510 ( 1.151 0.896 -0.502) 1.543 1.558 ( 1.352 -0.269 1.375) 1.947 1.558 ( 1.352 0.269 1.375) 1.947 1.622 ( 0.482 -1.019 -0.558) 1.258 1.622 ( 0.482 1.019 -0.558) 1.258 1.658 ( 0.707 -0.637 0.340) 1.011 1.658 ( 0.707 0.637 0.340) 1.011 1.814 ( -0.883 -0.141 -0.216) 0.920 1.814 ( -0.883 0.141 -0.216) 0.920 1.838 ( -0.279 -1.850 -0.891) 2.073 1.838 ( -0.279 1.850 -0.891) 2.073 2.094 ( -2.179 -3.108 0.551) 3.836 2.094 ( -2.179 3.108 0.551) 3.836 2.120 ( -2.170 -4.118 -0.068) 4.655 2.120 ( -2.170 4.118 -0.068) 4.655 2.238 ( 0.831 -1.319 0.434) 1.618 2.238 ( 0.831 1.319 0.434) 1.618 2.271 ( 0.220 -1.827 -0.146) 1.846 2.271 ( 0.220 1.827 -0.146) 1.846 2.540 ( -0.925 -1.097 0.715) 1.603 2.540 ( -0.925 1.097 0.715) 1.603 2.554 ( -0.036 -1.318 -0.729) 1.507 2.554 ( -0.036 1.318 -0.729) 1.507 2.697 ( -0.374 -3.400 0.216) 3.428 2.697 ( -0.374 3.400 0.216) 3.428 2.714 ( 0.129 -2.370 -0.476) 2.421 2.714 ( 0.129 2.370 -0.476) 2.421 2.902 ( -0.078 -0.266 0.439) 0.519 2.902 ( -0.078 0.266 0.439) 0.519 2.914 ( 0.185 -0.160 -0.309) 0.394 2.914 ( 0.185 0.160 -0.309) 0.394 3.535 ( 0.186 -0.172 0.089) 0.269 3.535 ( 0.186 0.172 0.089) 0.269 3.595 ( 0.379 -0.237 -0.158) 0.474 3.595 ( 0.379 0.237 -0.158) 0.474 4.554 ( 0.666 -1.063 0.234) 1.276 4.554 ( 0.666 1.063 0.234) 1.276 4.594 ( 0.080 -0.663 -0.225) 0.704 4.594 ( 0.080 0.663 -0.225) 0.704 5.480 ( -1.559 -5.444 -0.714) 5.707 5.480 ( -1.559 5.444 -0.714) 5.707 5.583 ( -1.737 -6.378 0.221) 6.614 5.583 ( -1.737 6.378 0.221) 6.614 6.191 ( -0.338 -1.668 -1.244) 2.108 6.191 ( -0.338 1.668 -1.244) 2.108 6.235 ( 1.054 -2.045 1.372) 2.679 6.235 ( 1.054 2.045 1.372) 2.679 6.651 ( -1.194 -0.941 -2.469) 2.899 6.651 ( -1.194 0.941 -2.469) 2.899 6.748 ( 1.021 -0.633 2.794) 3.041 6.748 ( 1.021 0.633 2.794) 3.041 ======================= Grid point 120 (55/55) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -0.796 -2.066 -1.268) 2.551 0.842 ( -0.796 2.066 -1.268) 2.551 0.927 ( 0.214 -2.324 0.211) 2.344 0.927 ( 0.214 2.324 0.211) 2.344 0.966 ( -0.986 -5.441 1.210) 5.660 0.966 ( -0.986 5.441 1.210) 5.660 0.990 ( -1.123 -5.016 -0.649) 5.181 0.990 ( -1.123 5.016 -0.649) 5.181 1.065 ( 0.478 -2.962 0.292) 3.014 1.065 ( 0.478 2.962 0.292) 3.014 1.109 ( -1.831 -2.929 -0.206) 3.460 1.109 ( -1.831 2.929 -0.206) 3.460 1.244 ( 0.897 -0.409 0.243) 1.015 1.244 ( 0.897 0.409 0.243) 1.015 1.253 ( 0.086 -0.993 -0.147) 1.008 1.253 ( 0.086 0.993 -0.147) 1.008 1.424 ( -0.471 -0.211 -0.255) 0.576 1.424 ( -0.471 0.211 -0.255) 0.576 1.471 ( 0.033 -1.131 0.024) 1.131 1.471 ( 0.033 1.131 0.024) 1.131 1.536 ( 1.414 -0.831 -0.192) 1.652 1.536 ( 1.414 0.831 -0.192) 1.652 1.577 ( -0.066 -0.237 0.331) 0.413 1.577 ( -0.066 0.237 0.331) 0.413 1.640 ( 1.284 -1.115 0.221) 1.715 1.640 ( 1.284 1.115 0.221) 1.715 1.661 ( -0.604 -1.248 0.173) 1.398 1.661 ( -0.604 1.248 0.173) 1.398 1.802 ( 0.141 -1.052 -0.205) 1.081 1.802 ( 0.141 1.052 -0.205) 1.081 1.824 ( -0.682 -0.483 -0.521) 0.985 1.824 ( -0.682 0.483 -0.521) 0.985 2.062 ( -1.353 -1.917 0.406) 2.381 2.062 ( -1.353 1.917 0.406) 2.381 2.078 ( -1.367 -2.465 -0.141) 2.822 2.078 ( -1.367 2.465 -0.141) 2.822 2.256 ( 0.510 -2.251 0.356) 2.335 2.256 ( 0.510 2.251 0.356) 2.335 2.274 ( 0.099 -2.471 -0.060) 2.474 2.274 ( 0.099 2.471 -0.060) 2.474 2.530 ( -0.410 -0.384 0.284) 0.629 2.530 ( -0.410 0.384 0.284) 0.629 2.546 ( -0.267 -0.744 -0.455) 0.912 2.546 ( -0.267 0.744 -0.455) 0.912 2.689 ( -0.370 -1.037 0.000) 1.101 2.689 ( -0.370 1.037 0.000) 1.101 2.718 ( 0.287 -0.502 -0.107) 0.588 2.718 ( 0.287 0.502 -0.107) 0.588 2.904 ( -0.011 -0.062 0.342) 0.348 2.904 ( -0.011 0.062 0.342) 0.348 2.913 ( 0.029 -0.050 -0.265) 0.271 2.913 ( 0.029 0.050 -0.265) 0.271 3.539 ( 0.136 -0.096 0.076) 0.183 3.539 ( 0.136 0.096 0.076) 0.183 3.600 ( 0.211 -0.156 -0.114) 0.286 3.600 ( 0.211 0.156 -0.114) 0.286 4.567 ( 0.400 -0.759 0.163) 0.873 4.567 ( 0.400 0.759 0.163) 0.873 4.594 ( 0.075 -0.494 -0.125) 0.515 4.594 ( 0.075 0.494 -0.125) 0.515 5.471 ( 0.792 -6.475 0.727) 6.564 5.471 ( 0.792 6.475 0.727) 6.564 5.529 ( -2.939 -6.998 -1.115) 7.672 5.529 ( -2.939 6.998 -1.115) 7.672 6.180 ( -0.176 -0.758 -0.496) 0.923 6.180 ( -0.176 0.758 -0.496) 0.923 6.259 ( 0.549 -0.996 0.592) 1.282 6.259 ( 0.549 0.996 0.592) 1.282 6.626 ( -0.293 -0.345 -0.824) 0.940 6.626 ( -0.293 0.345 -0.824) 0.940 6.774 ( 0.348 -0.172 1.066) 1.135 6.774 ( 0.348 0.172 1.066) 1.135 =================== 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 3/11520 10.0 2.417 6.507 1.514 0.000 -0.026 0.000 3/11520 20.0 0.733 2.598 0.488 0.000 -0.011 0.000 3/11520 30.0 0.427 1.613 0.286 0.000 -0.007 0.000 3/11520 40.0 0.307 1.190 0.208 0.000 -0.005 0.000 3/11520 50.0 0.245 0.961 0.171 0.000 -0.004 0.000 3/11520 60.0 0.208 0.821 0.151 0.000 -0.004 0.000 3/11520 70.0 0.183 0.726 0.138 0.000 -0.003 0.000 3/11520 80.0 0.165 0.657 0.130 0.000 -0.004 0.000 3/11520 90.0 0.151 0.602 0.123 0.000 -0.004 0.000 3/11520 100.0 0.139 0.557 0.117 0.000 -0.004 0.000 3/11520 110.0 0.130 0.518 0.112 0.000 -0.003 0.000 3/11520 120.0 0.121 0.485 0.107 0.000 -0.003 0.000 3/11520 130.0 0.114 0.455 0.102 0.000 -0.003 0.000 3/11520 140.0 0.107 0.429 0.097 0.000 -0.003 0.000 3/11520 150.0 0.101 0.406 0.093 0.000 -0.003 0.000 3/11520 160.0 0.096 0.384 0.089 0.000 -0.003 0.000 3/11520 170.0 0.091 0.365 0.085 0.000 -0.003 0.000 3/11520 180.0 0.087 0.348 0.082 0.000 -0.003 0.000 3/11520 190.0 0.083 0.332 0.078 0.000 -0.003 0.000 3/11520 200.0 0.079 0.317 0.075 0.000 -0.003 0.000 3/11520 210.0 0.076 0.304 0.072 0.000 -0.003 0.000 3/11520 220.0 0.073 0.291 0.070 0.000 -0.003 0.000 3/11520 230.0 0.070 0.280 0.067 0.000 -0.002 0.000 3/11520 240.0 0.067 0.269 0.065 0.000 -0.002 0.000 3/11520 250.0 0.065 0.259 0.063 0.000 -0.002 0.000 3/11520 260.0 0.062 0.250 0.061 0.000 -0.002 0.000 3/11520 270.0 0.060 0.242 0.059 0.000 -0.002 0.000 3/11520 280.0 0.058 0.233 0.057 0.000 -0.002 0.000 3/11520 290.0 0.056 0.226 0.055 0.000 -0.002 0.000 3/11520 300.0 0.055 0.219 0.053 0.000 -0.002 0.000 3/11520 310.0 0.053 0.212 0.052 0.000 -0.002 0.000 3/11520 320.0 0.051 0.206 0.050 0.000 -0.002 0.000 3/11520 330.0 0.050 0.200 0.049 0.000 -0.002 0.000 3/11520 340.0 0.048 0.194 0.048 0.000 -0.002 0.000 3/11520 350.0 0.047 0.189 0.046 0.000 -0.002 0.000 3/11520 360.0 0.046 0.184 0.045 0.000 -0.002 0.000 3/11520 370.0 0.045 0.179 0.044 0.000 -0.002 0.000 3/11520 380.0 0.044 0.175 0.043 0.000 -0.002 0.000 3/11520 390.0 0.042 0.170 0.042 0.000 -0.002 0.000 3/11520 400.0 0.041 0.166 0.041 0.000 -0.002 0.000 3/11520 410.0 0.040 0.162 0.040 0.000 -0.002 0.000 3/11520 420.0 0.040 0.159 0.039 0.000 -0.001 0.000 3/11520 430.0 0.039 0.155 0.038 0.000 -0.001 0.000 3/11520 440.0 0.038 0.152 0.037 0.000 -0.001 0.000 3/11520 450.0 0.037 0.148 0.037 0.000 -0.001 0.000 3/11520 460.0 0.036 0.145 0.036 0.000 -0.001 0.000 3/11520 470.0 0.035 0.142 0.035 0.000 -0.001 0.000 3/11520 480.0 0.035 0.139 0.034 0.000 -0.001 0.000 3/11520 490.0 0.034 0.136 0.034 0.000 -0.001 0.000 3/11520 500.0 0.033 0.134 0.033 0.000 -0.001 0.000 3/11520 510.0 0.033 0.131 0.032 0.000 -0.001 0.000 3/11520 520.0 0.032 0.129 0.032 0.000 -0.001 0.000 3/11520 530.0 0.032 0.126 0.031 0.000 -0.001 0.000 3/11520 540.0 0.031 0.124 0.031 0.000 -0.001 0.000 3/11520 550.0 0.030 0.122 0.030 0.000 -0.001 0.000 3/11520 560.0 0.030 0.120 0.030 0.000 -0.001 0.000 3/11520 570.0 0.029 0.118 0.029 0.000 -0.001 0.000 3/11520 580.0 0.029 0.116 0.029 0.000 -0.001 0.000 3/11520 590.0 0.028 0.114 0.028 0.000 -0.001 0.000 3/11520 600.0 0.028 0.112 0.028 0.000 -0.001 0.000 3/11520 610.0 0.027 0.110 0.027 0.000 -0.001 0.000 3/11520 620.0 0.027 0.108 0.027 0.000 -0.001 0.000 3/11520 630.0 0.027 0.107 0.026 0.000 -0.001 0.000 3/11520 640.0 0.026 0.105 0.026 0.000 -0.001 0.000 3/11520 650.0 0.026 0.103 0.026 0.000 -0.001 0.000 3/11520 660.0 0.025 0.102 0.025 0.000 -0.001 0.000 3/11520 670.0 0.025 0.100 0.025 0.000 -0.001 0.000 3/11520 680.0 0.025 0.099 0.025 0.000 -0.001 0.000 3/11520 690.0 0.024 0.097 0.024 0.000 -0.001 0.000 3/11520 700.0 0.024 0.096 0.024 0.000 -0.001 0.000 3/11520 710.0 0.024 0.095 0.024 0.000 -0.001 0.000 3/11520 720.0 0.023 0.093 0.023 0.000 -0.001 0.000 3/11520 730.0 0.023 0.092 0.023 0.000 -0.001 0.000 3/11520 740.0 0.023 0.091 0.023 0.000 -0.001 0.000 3/11520 750.0 0.022 0.090 0.022 0.000 -0.001 0.000 3/11520 760.0 0.022 0.089 0.022 0.000 -0.001 0.000 3/11520 770.0 0.022 0.087 0.022 0.000 -0.001 0.000 3/11520 780.0 0.022 0.086 0.021 0.000 -0.001 0.000 3/11520 790.0 0.021 0.085 0.021 0.000 -0.001 0.000 3/11520 800.0 0.021 0.084 0.021 0.000 -0.001 0.000 3/11520 810.0 0.021 0.083 0.021 0.000 -0.001 0.000 3/11520 820.0 0.020 0.082 0.020 0.000 -0.001 0.000 3/11520 830.0 0.020 0.081 0.020 0.000 -0.001 0.000 3/11520 840.0 0.020 0.080 0.020 0.000 -0.001 0.000 3/11520 850.0 0.020 0.079 0.020 0.000 -0.001 0.000 3/11520 860.0 0.020 0.078 0.019 0.000 -0.001 0.000 3/11520 870.0 0.019 0.077 0.019 0.000 -0.001 0.000 3/11520 880.0 0.019 0.077 0.019 0.000 -0.001 0.000 3/11520 890.0 0.019 0.076 0.019 0.000 -0.001 0.000 3/11520 900.0 0.019 0.075 0.019 0.000 -0.001 0.000 3/11520 910.0 0.018 0.074 0.018 0.000 -0.001 0.000 3/11520 920.0 0.018 0.073 0.018 0.000 -0.001 0.000 3/11520 930.0 0.018 0.073 0.018 0.000 -0.001 0.000 3/11520 940.0 0.018 0.072 0.018 0.000 -0.001 0.000 3/11520 950.0 0.018 0.071 0.018 0.000 -0.001 0.000 3/11520 960.0 0.018 0.070 0.017 0.000 -0.001 0.000 3/11520 970.0 0.017 0.070 0.017 0.000 -0.001 0.000 3/11520 980.0 0.017 0.069 0.017 0.000 -0.001 0.000 3/11520 990.0 0.017 0.068 0.017 0.000 -0.001 0.000 3/11520 1000.0 0.017 0.067 0.017 0.000 -0.001 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m584.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:15:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|