----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:58:04]------------------------- 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: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.396722700030013 0.000000000000000 0.000000000000000 b 0.000000000000000 7.285518340000002 0.000000000000000 c -0.712366701594149 0.000000000000000 15.188430570538932 Atomic positions (fractional): *1 Na 0.12516522787025 0.84589962849472 0.70377008297010 22.990 2 Na 0.87483477212975 0.34589962849472 0.79622991702990 22.990 3 Na 0.87483477212975 0.15410037150528 0.29622991702990 22.990 4 Na 0.12516522787025 0.65410037150528 0.20377008297010 22.990 *5 Na 0.44001322402928 0.51049807597474 0.10469956121905 22.990 6 Na 0.55998677597072 0.01049807597474 0.39530043878095 22.990 7 Na 0.55998677597072 0.48950192402526 0.89530043878095 22.990 8 Na 0.44001322402928 0.98950192402526 0.60469956121905 22.990 *9 Na 0.81250238014090 0.03214472680802 0.64991143622157 22.990 10 Na 0.18749761985910 0.53214472680802 0.85008856377843 22.990 11 Na 0.18749761985910 0.96785527319198 0.35008856377843 22.990 12 Na 0.81250238014090 0.46785527319198 0.14991143622157 22.990 *13 Na 0.61669706879472 0.15439343422298 0.04579062444053 22.990 14 Na 0.38330293120528 0.65439343422298 0.45420937555947 22.990 15 Na 0.38330293120528 0.84560656577702 0.95420937555947 22.990 16 Na 0.61669706879472 0.34560656577702 0.54579062444053 22.990 *17 Na 0.06544465562509 0.02332741206283 0.89419563027628 22.990 18 Na 0.93455534437491 0.52332741206283 0.60580436972372 22.990 19 Na 0.93455534437491 0.97667258793717 0.10580436972372 22.990 20 Na 0.06544465562509 0.47667258793717 0.39419563027628 22.990 *21 Na 0.67922666593685 0.99395412992540 0.86266712342153 22.990 22 Na 0.32077333406315 0.49395412992540 0.63733287657847 22.990 23 Na 0.32077333406315 0.00604587007460 0.13733287657847 22.990 24 Na 0.67922666593685 0.50604587007460 0.36266712342153 22.990 *25 P 0.12656158515298 0.78169132660984 0.52259006917204 30.974 26 P 0.87343841484703 0.28169132660984 0.97740993082796 30.974 27 P 0.87343841484703 0.21830867339016 0.47740993082796 30.974 28 P 0.12656158515298 0.71830867339016 0.02259006917204 30.974 *29 P 0.59201101982193 0.29327280673332 0.72647595354359 30.974 30 P 0.40798898017807 0.79327280673332 0.77352404645641 30.974 31 P 0.40798898017807 0.70672719326668 0.27352404645641 30.974 32 P 0.59201101982193 0.20672719326668 0.22647595354359 30.974 *33 P 0.34657160585890 0.23665333321587 0.95908303143000 30.974 34 P 0.65342839414110 0.73665333321587 0.54091696857000 30.974 35 P 0.65342839414110 0.76334666678413 0.04091696857000 30.974 36 P 0.34657160585890 0.26334666678413 0.45908303143000 30.974 *37 P 0.12489062073340 0.23956766500268 0.70693040773171 30.974 38 P 0.87510937926661 0.73956766500268 0.79306959226829 30.974 39 P 0.87510937926661 0.76043233499732 0.29306959226829 30.974 40 P 0.12489062073340 0.26043233499732 0.20693040773171 30.974 *41 In 0.12586390107181 0.35863150395235 0.04174430939858 114.818 42 In 0.87413609892819 0.85863150395235 0.45825569060142 114.818 43 In 0.87413609892819 0.64136849604765 0.95825569060142 114.818 44 In 0.12586390107181 0.14136849604765 0.54174430939858 114.818 *45 In 0.36319166003520 0.34627116117287 0.29057423082459 114.818 46 In 0.63680833996480 0.84627116117287 0.20942576917541 114.818 47 In 0.63680833996480 0.65372883882713 0.70942576917541 114.818 48 In 0.36319166003520 0.15372883882713 0.79057423082459 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.396722700030013 0.000000000000000 0.000000000000000 b 0.000000000000000 7.285518340000002 0.000000000000000 c -0.712366701594149 0.000000000000000 15.188430570538932 Atomic positions (fractional): *1 Na 0.12516522787025 0.84589962849472 0.70377008297010 22.990 > 1 2 Na 0.87483477212975 0.34589962849472 0.79622991702990 22.990 > 2 3 Na 0.87483477212975 0.15410037150528 0.29622991702990 22.990 > 3 4 Na 0.12516522787025 0.65410037150528 0.20377008297010 22.990 > 4 *5 Na 0.44001322402928 0.51049807597474 0.10469956121905 22.990 > 5 6 Na 0.55998677597072 0.01049807597474 0.39530043878095 22.990 > 6 7 Na 0.55998677597072 0.48950192402526 0.89530043878095 22.990 > 7 8 Na 0.44001322402928 0.98950192402526 0.60469956121905 22.990 > 8 *9 Na 0.81250238014090 0.03214472680802 0.64991143622157 22.990 > 9 10 Na 0.18749761985910 0.53214472680802 0.85008856377843 22.990 > 10 11 Na 0.18749761985910 0.96785527319198 0.35008856377843 22.990 > 11 12 Na 0.81250238014090 0.46785527319198 0.14991143622157 22.990 > 12 *13 Na 0.61669706879472 0.15439343422298 0.04579062444053 22.990 > 13 14 Na 0.38330293120528 0.65439343422298 0.45420937555947 22.990 > 14 15 Na 0.38330293120528 0.84560656577702 0.95420937555947 22.990 > 15 16 Na 0.61669706879472 0.34560656577702 0.54579062444053 22.990 > 16 *17 Na 0.06544465562509 0.02332741206283 0.89419563027628 22.990 > 17 18 Na 0.93455534437491 0.52332741206283 0.60580436972372 22.990 > 18 19 Na 0.93455534437491 0.97667258793717 0.10580436972372 22.990 > 19 20 Na 0.06544465562509 0.47667258793717 0.39419563027628 22.990 > 20 *21 Na 0.67922666593685 0.99395412992540 0.86266712342153 22.990 > 21 22 Na 0.32077333406315 0.49395412992540 0.63733287657847 22.990 > 22 23 Na 0.32077333406315 0.00604587007460 0.13733287657847 22.990 > 23 24 Na 0.67922666593685 0.50604587007460 0.36266712342153 22.990 > 24 *25 P 0.12656158515298 0.78169132660984 0.52259006917204 30.974 > 25 26 P 0.87343841484703 0.28169132660984 0.97740993082796 30.974 > 26 27 P 0.87343841484703 0.21830867339016 0.47740993082796 30.974 > 27 28 P 0.12656158515298 0.71830867339016 0.02259006917204 30.974 > 28 *29 P 0.59201101982193 0.29327280673332 0.72647595354359 30.974 > 29 30 P 0.40798898017807 0.79327280673332 0.77352404645641 30.974 > 30 31 P 0.40798898017807 0.70672719326668 0.27352404645641 30.974 > 31 32 P 0.59201101982193 0.20672719326668 0.22647595354359 30.974 > 32 *33 P 0.34657160585890 0.23665333321587 0.95908303143000 30.974 > 33 34 P 0.65342839414110 0.73665333321587 0.54091696857000 30.974 > 34 35 P 0.65342839414110 0.76334666678413 0.04091696857000 30.974 > 35 36 P 0.34657160585890 0.26334666678413 0.45908303143000 30.974 > 36 *37 P 0.12489062073340 0.23956766500268 0.70693040773171 30.974 > 37 38 P 0.87510937926661 0.73956766500268 0.79306959226829 30.974 > 38 39 P 0.87510937926661 0.76043233499732 0.29306959226829 30.974 > 39 40 P 0.12489062073340 0.26043233499732 0.20693040773171 30.974 > 40 *41 In 0.12586390107181 0.35863150395235 0.04174430939858 114.818 > 41 42 In 0.87413609892819 0.85863150395235 0.45825569060142 114.818 > 42 43 In 0.87413609892819 0.64136849604765 0.95825569060142 114.818 > 43 44 In 0.12586390107181 0.14136849604765 0.54174430939858 114.818 > 44 *45 In 0.36319166003520 0.34627116117287 0.29057423082459 114.818 > 45 46 In 0.63680833996480 0.84627116117287 0.20942576917541 114.818 > 46 47 In 0.63680833996480 0.65372883882713 0.70942576917541 114.818 > 47 48 In 0.36319166003520 0.15372883882713 0.79057423082459 114.818 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.396722700030013 0.000000000000000 0.000000000000000 b 0.000000000000000 14.571036680000004 0.000000000000000 c -0.712366701594149 0.000000000000000 15.188430570538932 Atomic positions (fractional): *1 Na 0.12516522787025 0.42294981424736 0.70377008297010 22.990 > 1 2 Na 0.12516522787025 0.92294981424736 0.70377008297010 22.990 > 1 3 Na 0.87483477212975 0.17294981424736 0.79622991702990 22.990 > 2 4 Na 0.87483477212975 0.67294981424736 0.79622991702990 22.990 > 2 5 Na 0.87483477212975 0.07705018575264 0.29622991702990 22.990 > 3 6 Na 0.87483477212975 0.57705018575264 0.29622991702990 22.990 > 3 7 Na 0.12516522787025 0.32705018575264 0.20377008297010 22.990 > 4 8 Na 0.12516522787025 0.82705018575264 0.20377008297010 22.990 > 4 *9 Na 0.44001322402928 0.25524903798737 0.10469956121905 22.990 > 5 10 Na 0.44001322402928 0.75524903798737 0.10469956121905 22.990 > 5 11 Na 0.55998677597072 0.00524903798737 0.39530043878095 22.990 > 6 12 Na 0.55998677597072 0.50524903798737 0.39530043878095 22.990 > 6 13 Na 0.55998677597072 0.24475096201263 0.89530043878095 22.990 > 7 14 Na 0.55998677597072 0.74475096201263 0.89530043878095 22.990 > 7 15 Na 0.44001322402928 0.49475096201263 0.60469956121905 22.990 > 8 16 Na 0.44001322402928 0.99475096201263 0.60469956121905 22.990 > 8 *17 Na 0.81250238014090 0.01607236340401 0.64991143622157 22.990 > 9 18 Na 0.81250238014090 0.51607236340401 0.64991143622157 22.990 > 9 19 Na 0.18749761985910 0.26607236340401 0.85008856377843 22.990 > 10 20 Na 0.18749761985910 0.76607236340401 0.85008856377843 22.990 > 10 21 Na 0.18749761985910 0.48392763659599 0.35008856377843 22.990 > 11 22 Na 0.18749761985910 0.98392763659599 0.35008856377843 22.990 > 11 23 Na 0.81250238014090 0.23392763659599 0.14991143622157 22.990 > 12 24 Na 0.81250238014090 0.73392763659599 0.14991143622157 22.990 > 12 *25 Na 0.61669706879472 0.07719671711149 0.04579062444053 22.990 > 13 26 Na 0.61669706879472 0.57719671711149 0.04579062444053 22.990 > 13 27 Na 0.38330293120528 0.32719671711149 0.45420937555947 22.990 > 14 28 Na 0.38330293120528 0.82719671711149 0.45420937555947 22.990 > 14 29 Na 0.38330293120528 0.42280328288851 0.95420937555947 22.990 > 15 30 Na 0.38330293120528 0.92280328288851 0.95420937555947 22.990 > 15 31 Na 0.61669706879472 0.17280328288851 0.54579062444053 22.990 > 16 32 Na 0.61669706879472 0.67280328288851 0.54579062444053 22.990 > 16 *33 Na 0.06544465562509 0.01166370603142 0.89419563027628 22.990 > 17 34 Na 0.06544465562509 0.51166370603142 0.89419563027628 22.990 > 17 35 Na 0.93455534437491 0.26166370603142 0.60580436972372 22.990 > 18 36 Na 0.93455534437491 0.76166370603142 0.60580436972372 22.990 > 18 37 Na 0.93455534437491 0.48833629396858 0.10580436972372 22.990 > 19 38 Na 0.93455534437491 0.98833629396858 0.10580436972372 22.990 > 19 39 Na 0.06544465562509 0.23833629396858 0.39419563027628 22.990 > 20 40 Na 0.06544465562509 0.73833629396858 0.39419563027628 22.990 > 20 *41 Na 0.67922666593685 0.49697706496270 0.86266712342153 22.990 > 21 42 Na 0.67922666593685 0.99697706496270 0.86266712342153 22.990 > 21 43 Na 0.32077333406315 0.24697706496270 0.63733287657847 22.990 > 22 44 Na 0.32077333406315 0.74697706496270 0.63733287657847 22.990 > 22 45 Na 0.32077333406315 0.00302293503730 0.13733287657847 22.990 > 23 46 Na 0.32077333406315 0.50302293503730 0.13733287657847 22.990 > 23 47 Na 0.67922666593685 0.25302293503730 0.36266712342153 22.990 > 24 48 Na 0.67922666593685 0.75302293503730 0.36266712342153 22.990 > 24 *49 P 0.12656158515298 0.39084566330492 0.52259006917204 30.974 > 25 50 P 0.12656158515298 0.89084566330492 0.52259006917204 30.974 > 25 51 P 0.87343841484703 0.14084566330492 0.97740993082796 30.974 > 26 52 P 0.87343841484703 0.64084566330492 0.97740993082796 30.974 > 26 53 P 0.87343841484703 0.10915433669508 0.47740993082796 30.974 > 27 54 P 0.87343841484703 0.60915433669508 0.47740993082796 30.974 > 27 55 P 0.12656158515298 0.35915433669508 0.02259006917204 30.974 > 28 56 P 0.12656158515298 0.85915433669508 0.02259006917204 30.974 > 28 *57 P 0.59201101982193 0.14663640336666 0.72647595354359 30.974 > 29 58 P 0.59201101982193 0.64663640336666 0.72647595354359 30.974 > 29 59 P 0.40798898017807 0.39663640336666 0.77352404645641 30.974 > 30 60 P 0.40798898017807 0.89663640336666 0.77352404645641 30.974 > 30 61 P 0.40798898017807 0.35336359663334 0.27352404645641 30.974 > 31 62 P 0.40798898017807 0.85336359663334 0.27352404645641 30.974 > 31 63 P 0.59201101982193 0.10336359663334 0.22647595354359 30.974 > 32 64 P 0.59201101982193 0.60336359663334 0.22647595354359 30.974 > 32 *65 P 0.34657160585890 0.11832666660794 0.95908303143000 30.974 > 33 66 P 0.34657160585890 0.61832666660794 0.95908303143000 30.974 > 33 67 P 0.65342839414110 0.36832666660794 0.54091696857000 30.974 > 34 68 P 0.65342839414110 0.86832666660794 0.54091696857000 30.974 > 34 69 P 0.65342839414110 0.38167333339206 0.04091696857000 30.974 > 35 70 P 0.65342839414110 0.88167333339206 0.04091696857000 30.974 > 35 71 P 0.34657160585890 0.13167333339206 0.45908303143000 30.974 > 36 72 P 0.34657160585890 0.63167333339206 0.45908303143000 30.974 > 36 *73 P 0.12489062073340 0.11978383250134 0.70693040773171 30.974 > 37 74 P 0.12489062073340 0.61978383250134 0.70693040773171 30.974 > 37 75 P 0.87510937926661 0.36978383250134 0.79306959226829 30.974 > 38 76 P 0.87510937926661 0.86978383250134 0.79306959226829 30.974 > 38 77 P 0.87510937926661 0.38021616749866 0.29306959226829 30.974 > 39 78 P 0.87510937926661 0.88021616749866 0.29306959226829 30.974 > 39 79 P 0.12489062073340 0.13021616749866 0.20693040773171 30.974 > 40 80 P 0.12489062073340 0.63021616749866 0.20693040773171 30.974 > 40 *81 In 0.12586390107181 0.17931575197618 0.04174430939858 114.818 > 41 82 In 0.12586390107181 0.67931575197618 0.04174430939858 114.818 > 41 83 In 0.87413609892819 0.42931575197618 0.45825569060142 114.818 > 42 84 In 0.87413609892819 0.92931575197618 0.45825569060142 114.818 > 42 85 In 0.87413609892819 0.32068424802382 0.95825569060142 114.818 > 43 86 In 0.87413609892819 0.82068424802382 0.95825569060142 114.818 > 43 87 In 0.12586390107181 0.07068424802382 0.54174430939858 114.818 > 44 88 In 0.12586390107181 0.57068424802382 0.54174430939858 114.818 > 44 *89 In 0.36319166003520 0.17313558058643 0.29057423082459 114.818 > 45 90 In 0.36319166003520 0.67313558058643 0.29057423082459 114.818 > 45 91 In 0.63680833996480 0.42313558058643 0.20942576917541 114.818 > 46 92 In 0.63680833996480 0.92313558058643 0.20942576917541 114.818 > 46 93 In 0.63680833996480 0.32686441941357 0.70942576917541 114.818 > 47 94 In 0.63680833996480 0.82686441941357 0.70942576917541 114.818 > 47 95 In 0.36319166003520 0.07686441941357 0.79057423082459 114.818 > 48 96 In 0.36319166003520 0.57686441941357 0.79057423082459 114.818 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.9910562 0.0000000 0.4674895 0.0000000 16.5238523 0.0000000 0.4675160 0.0000000 16.2106817 -------------------------- Born effective charges -------------------------- 1 Na 1.1486227 0.2084590 0.0666635 0.2913873 0.8177257 -0.1586084 -0.2492913 -0.1576742 0.9271963 2 Na 1.1486227 -0.2084590 0.0666635 -0.2913873 0.8177257 0.1586084 -0.2492913 0.1576742 0.9271963 3 Na 1.1486227 0.2084590 0.0666635 0.2913873 0.8177257 -0.1586084 -0.2492913 -0.1576742 0.9271963 4 Na 1.1486227 -0.2084590 0.0666635 -0.2913873 0.8177257 0.1586084 -0.2492913 0.1576742 0.9271963 5 Na 1.3058722 0.1450040 0.1636381 0.0031272 1.0340230 -0.2215086 0.3243959 0.1092726 1.2354601 6 Na 1.3058722 -0.1450040 0.1636381 -0.0031272 1.0340230 0.2215086 0.3243959 -0.1092726 1.2354601 7 Na 1.3058722 0.1450040 0.1636381 0.0031272 1.0340230 -0.2215086 0.3243959 0.1092726 1.2354601 8 Na 1.3058722 -0.1450040 0.1636381 -0.0031272 1.0340230 0.2215086 0.3243959 -0.1092726 1.2354601 9 Na 1.3597261 0.0901674 -0.2166128 -0.1684532 1.1552169 0.1052844 -0.1809806 -0.1831948 1.1973134 10 Na 1.3597261 -0.0901674 -0.2166128 0.1684532 1.1552169 -0.1052844 -0.1809806 0.1831948 1.1973134 11 Na 1.3597261 0.0901674 -0.2166128 -0.1684532 1.1552169 0.1052844 -0.1809806 -0.1831948 1.1973134 12 Na 1.3597261 -0.0901674 -0.2166128 0.1684532 1.1552169 -0.1052844 -0.1809806 0.1831948 1.1973134 13 Na 1.1124672 -0.0594403 -0.1017631 0.2011966 0.9342740 -0.3306256 0.2330432 -0.1210130 0.9025020 14 Na 1.1124672 0.0594403 -0.1017631 -0.2011966 0.9342740 0.3306256 0.2330432 0.1210130 0.9025020 15 Na 1.1124672 -0.0594403 -0.1017631 0.2011966 0.9342740 -0.3306256 0.2330432 -0.1210130 0.9025020 16 Na 1.1124672 0.0594403 -0.1017631 -0.2011966 0.9342740 0.3306256 0.2330432 0.1210130 0.9025020 17 Na 1.1652912 0.3121447 -0.0423611 0.0404478 1.4334178 -0.0268075 -0.2189008 -0.1417777 1.2314880 18 Na 1.1652912 -0.3121447 -0.0423611 -0.0404478 1.4334178 0.0268075 -0.2189008 0.1417777 1.2314880 19 Na 1.1652912 0.3121447 -0.0423611 0.0404478 1.4334178 -0.0268075 -0.2189008 -0.1417777 1.2314880 20 Na 1.1652912 -0.3121447 -0.0423611 -0.0404478 1.4334178 0.0268075 -0.2189008 0.1417777 1.2314880 21 Na 1.1481515 0.0493251 0.2296748 -0.1246945 1.3835463 -0.1764968 0.2484860 -0.1614795 1.2970403 22 Na 1.1481515 -0.0493251 0.2296748 0.1246945 1.3835463 0.1764968 0.2484860 0.1614795 1.2970403 23 Na 1.1481515 0.0493251 0.2296748 -0.1246945 1.3835463 -0.1764968 0.2484860 -0.1614795 1.2970403 24 Na 1.1481515 -0.0493251 0.2296748 0.1246945 1.3835463 0.1764968 0.2484860 0.1614795 1.2970403 25 P -3.1616864 -0.1280240 -0.5415162 -0.1801930 -2.9881528 -0.2341969 -0.0568115 -0.0931145 -2.3062969 26 P -3.1616864 0.1280240 -0.5415162 0.1801930 -2.9881528 0.2341969 -0.0568115 0.0931145 -2.3062969 27 P -3.1616864 -0.1280240 -0.5415162 -0.1801930 -2.9881528 -0.2341969 -0.0568115 -0.0931145 -2.3062969 28 P -3.1616864 0.1280240 -0.5415162 0.1801930 -2.9881528 0.2341969 -0.0568115 0.0931145 -2.3062969 29 P -3.0926976 -0.4125066 0.5265887 -0.3613699 -3.3556092 0.2903209 0.0511979 0.3112665 -2.3656025 30 P -3.0926976 0.4125066 0.5265887 0.3613699 -3.3556092 -0.2903209 0.0511979 -0.3112665 -2.3656025 31 P -3.0926976 -0.4125066 0.5265887 -0.3613699 -3.3556092 0.2903209 0.0511979 0.3112665 -2.3656025 32 P -3.0926976 0.4125066 0.5265887 0.3613699 -3.3556092 -0.2903209 0.0511979 -0.3112665 -2.3656025 33 P -3.0979906 0.4954175 0.8225329 0.3267574 -2.2388315 -0.5273180 0.6659900 -0.7427846 -3.8726941 34 P -3.0979906 -0.4954175 0.8225329 -0.3267574 -2.2388315 0.5273180 0.6659900 0.7427846 -3.8726941 35 P -3.0979906 0.4954175 0.8225329 0.3267574 -2.2388315 -0.5273180 0.6659900 -0.7427846 -3.8726941 36 P -3.0979906 -0.4954175 0.8225329 -0.3267574 -2.2388315 0.5273180 0.6659900 0.7427846 -3.8726941 37 P -3.0648823 0.2111522 -0.4578964 -0.1085721 -2.3252960 -0.2246449 -0.2492028 -0.0824424 -3.7168649 38 P -3.0648823 -0.2111522 -0.4578964 0.1085721 -2.3252960 0.2246449 -0.2492028 0.0824424 -3.7168649 39 P -3.0648823 0.2111522 -0.4578964 -0.1085721 -2.3252960 -0.2246449 -0.2492028 -0.0824424 -3.7168649 40 P -3.0648823 -0.2111522 -0.4578964 0.1085721 -2.3252960 0.2246449 -0.2492028 0.0824424 -3.7168649 41 In 2.5936318 -0.8347555 0.2647140 -0.8689109 1.8661821 -0.2161974 -1.0784065 -0.0933846 2.6476003 42 In 2.5936318 0.8347555 0.2647140 0.8689109 1.8661821 0.2161974 -1.0784065 0.0933846 2.6476003 43 In 2.5936318 -0.8347555 0.2647140 -0.8689109 1.8661821 -0.2161974 -1.0784065 -0.0933846 2.6476003 44 In 2.5936318 0.8347555 0.2647140 0.8689109 1.8661821 0.2161974 -1.0784065 0.0933846 2.6476003 45 In 2.5834941 0.5211200 -0.7136625 -1.0403494 2.2835036 0.0459706 0.5104805 -0.1353160 2.8228581 46 In 2.5834941 -0.5211200 -0.7136625 1.0403494 2.2835036 -0.0459706 0.5104805 0.1353160 2.8228581 47 In 2.5834941 0.5211200 -0.7136625 -1.0403494 2.2835036 0.0459706 0.5104805 -0.1353160 2.8228581 48 In 2.5834941 -0.5211200 -0.7136625 1.0403494 2.2835036 -0.0459706 0.5104805 0.1353160 2.8228581 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5292 Number of blocks in projector: 5292 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1152 / 1152 (1) 143 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. Tree of FC basis block matrices: - (5292, 5185), data: False |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 28), data: (1152, 51) @ (51, 28) |-- (152, 143), data: True |-- (500, 481), data: False |-- (500, 15), data: (500, 34) @ (34, 15) |-- (250, 235), data: True |-- (250, 231), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1440 - Time: 1.173 Solver_block: 200 / 1440 - Time: 0.993 Solver_block: 300 / 1440 - Time: 0.992 Solver_block: 400 / 1440 - Time: 0.993 Solver_block: 500 / 1440 - Time: 0.993 Solver_block: 600 / 1440 - Time: 0.996 Solver_block: 700 / 1440 - Time: 0.995 Solver_block: 800 / 1440 - Time: 0.996 Solver_block: 900 / 1440 - Time: 0.993 Solver_block: 1000 / 1440 - Time: 0.997 Solver_block: 1100 / 1440 - Time: 0.993 Solver_block: 1200 / 1440 - Time: 0.993 Solver_block: 1300 / 1440 - Time: 0.995 Solver_block: 1400 / 1440 - Time: 0.993 Solver_block: 1440 / 1440 - Time: 0.508 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.020 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5292 Number of blocks in projector: 5292 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1152 / 1152 (1) 143 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. Tree of FC basis block matrices: - (5292, 5185), data: False |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 28), data: (1152, 51) @ (51, 28) |-- (152, 143), data: True |-- (500, 481), data: False |-- (500, 15), data: (500, 34) @ (34, 15) |-- (250, 235), data: True |-- (250, 231), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:59:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:59:12]------------------------- 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): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.396722700030013 0.000000000000000 0.000000000000000 b 0.000000000000000 7.285518340000002 0.000000000000000 c -0.712366701594149 0.000000000000000 15.188430570538932 Atomic positions (fractional): 1 Na 0.12516522787025 0.84589962849472 0.70377008297010 22.990 2 Na 0.87483477212975 0.34589962849472 0.79622991702990 22.990 3 Na 0.87483477212975 0.15410037150528 0.29622991702990 22.990 4 Na 0.12516522787025 0.65410037150528 0.20377008297010 22.990 5 Na 0.44001322402928 0.51049807597474 0.10469956121905 22.990 6 Na 0.55998677597072 0.01049807597474 0.39530043878095 22.990 7 Na 0.55998677597072 0.48950192402526 0.89530043878095 22.990 8 Na 0.44001322402928 0.98950192402526 0.60469956121905 22.990 9 Na 0.81250238014090 0.03214472680802 0.64991143622157 22.990 10 Na 0.18749761985910 0.53214472680802 0.85008856377843 22.990 11 Na 0.18749761985910 0.96785527319198 0.35008856377843 22.990 12 Na 0.81250238014090 0.46785527319198 0.14991143622157 22.990 13 Na 0.61669706879472 0.15439343422298 0.04579062444053 22.990 14 Na 0.38330293120528 0.65439343422298 0.45420937555947 22.990 15 Na 0.38330293120528 0.84560656577702 0.95420937555947 22.990 16 Na 0.61669706879472 0.34560656577702 0.54579062444053 22.990 17 Na 0.06544465562509 0.02332741206283 0.89419563027628 22.990 18 Na 0.93455534437491 0.52332741206283 0.60580436972372 22.990 19 Na 0.93455534437491 0.97667258793717 0.10580436972372 22.990 20 Na 0.06544465562509 0.47667258793717 0.39419563027628 22.990 21 Na 0.67922666593685 0.99395412992540 0.86266712342153 22.990 22 Na 0.32077333406315 0.49395412992540 0.63733287657847 22.990 23 Na 0.32077333406315 0.00604587007460 0.13733287657847 22.990 24 Na 0.67922666593685 0.50604587007460 0.36266712342153 22.990 25 P 0.12656158515298 0.78169132660984 0.52259006917204 30.974 26 P 0.87343841484703 0.28169132660984 0.97740993082796 30.974 27 P 0.87343841484703 0.21830867339016 0.47740993082796 30.974 28 P 0.12656158515298 0.71830867339016 0.02259006917204 30.974 29 P 0.59201101982193 0.29327280673332 0.72647595354359 30.974 30 P 0.40798898017807 0.79327280673332 0.77352404645641 30.974 31 P 0.40798898017807 0.70672719326668 0.27352404645641 30.974 32 P 0.59201101982193 0.20672719326668 0.22647595354359 30.974 33 P 0.34657160585890 0.23665333321587 0.95908303143000 30.974 34 P 0.65342839414110 0.73665333321587 0.54091696857000 30.974 35 P 0.65342839414110 0.76334666678413 0.04091696857000 30.974 36 P 0.34657160585890 0.26334666678413 0.45908303143000 30.974 37 P 0.12489062073340 0.23956766500268 0.70693040773171 30.974 38 P 0.87510937926661 0.73956766500268 0.79306959226829 30.974 39 P 0.87510937926661 0.76043233499732 0.29306959226829 30.974 40 P 0.12489062073340 0.26043233499732 0.20693040773171 30.974 41 In 0.12586390107181 0.35863150395235 0.04174430939858 114.818 42 In 0.87413609892819 0.85863150395235 0.45825569060142 114.818 43 In 0.87413609892819 0.64136849604765 0.95825569060142 114.818 44 In 0.12586390107181 0.14136849604765 0.54174430939858 114.818 45 In 0.36319166003520 0.34627116117287 0.29057423082459 114.818 46 In 0.63680833996480 0.84627116117287 0.20942576917541 114.818 47 In 0.63680833996480 0.65372883882713 0.70942576917541 114.818 48 In 0.36319166003520 0.15372883882713 0.79057423082459 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.396722700030013 0.000000000000000 0.000000000000000 b 0.000000000000000 14.571036680000004 0.000000000000000 c -0.712366701594149 0.000000000000000 15.188430570538932 Atomic positions (fractional): 1 Na 0.12516522787025 0.42294981424736 0.70377008297010 22.990 > 1 2 Na 0.12516522787025 0.92294981424736 0.70377008297010 22.990 > 1 3 Na 0.87483477212975 0.17294981424736 0.79622991702990 22.990 > 3 4 Na 0.87483477212975 0.67294981424736 0.79622991702990 22.990 > 3 5 Na 0.87483477212975 0.07705018575264 0.29622991702990 22.990 > 5 6 Na 0.87483477212975 0.57705018575264 0.29622991702990 22.990 > 5 7 Na 0.12516522787025 0.32705018575264 0.20377008297010 22.990 > 7 8 Na 0.12516522787025 0.82705018575264 0.20377008297010 22.990 > 7 9 Na 0.44001322402928 0.25524903798737 0.10469956121905 22.990 > 9 10 Na 0.44001322402928 0.75524903798737 0.10469956121905 22.990 > 9 11 Na 0.55998677597072 0.00524903798737 0.39530043878095 22.990 > 11 12 Na 0.55998677597072 0.50524903798737 0.39530043878095 22.990 > 11 13 Na 0.55998677597072 0.24475096201263 0.89530043878095 22.990 > 13 14 Na 0.55998677597072 0.74475096201263 0.89530043878095 22.990 > 13 15 Na 0.44001322402928 0.49475096201263 0.60469956121905 22.990 > 15 16 Na 0.44001322402928 0.99475096201263 0.60469956121905 22.990 > 15 17 Na 0.81250238014090 0.01607236340401 0.64991143622157 22.990 > 17 18 Na 0.81250238014090 0.51607236340401 0.64991143622157 22.990 > 17 19 Na 0.18749761985910 0.26607236340401 0.85008856377843 22.990 > 19 20 Na 0.18749761985910 0.76607236340401 0.85008856377843 22.990 > 19 21 Na 0.18749761985910 0.48392763659599 0.35008856377843 22.990 > 21 22 Na 0.18749761985910 0.98392763659599 0.35008856377843 22.990 > 21 23 Na 0.81250238014090 0.23392763659599 0.14991143622157 22.990 > 23 24 Na 0.81250238014090 0.73392763659599 0.14991143622157 22.990 > 23 25 Na 0.61669706879472 0.07719671711149 0.04579062444053 22.990 > 25 26 Na 0.61669706879472 0.57719671711149 0.04579062444053 22.990 > 25 27 Na 0.38330293120528 0.32719671711149 0.45420937555947 22.990 > 27 28 Na 0.38330293120528 0.82719671711149 0.45420937555947 22.990 > 27 29 Na 0.38330293120528 0.42280328288851 0.95420937555947 22.990 > 29 30 Na 0.38330293120528 0.92280328288851 0.95420937555947 22.990 > 29 31 Na 0.61669706879472 0.17280328288851 0.54579062444053 22.990 > 31 32 Na 0.61669706879472 0.67280328288851 0.54579062444053 22.990 > 31 33 Na 0.06544465562509 0.01166370603142 0.89419563027628 22.990 > 33 34 Na 0.06544465562509 0.51166370603142 0.89419563027628 22.990 > 33 35 Na 0.93455534437491 0.26166370603142 0.60580436972372 22.990 > 35 36 Na 0.93455534437491 0.76166370603142 0.60580436972372 22.990 > 35 37 Na 0.93455534437491 0.48833629396858 0.10580436972372 22.990 > 37 38 Na 0.93455534437491 0.98833629396858 0.10580436972372 22.990 > 37 39 Na 0.06544465562509 0.23833629396858 0.39419563027628 22.990 > 39 40 Na 0.06544465562509 0.73833629396858 0.39419563027628 22.990 > 39 41 Na 0.67922666593685 0.49697706496270 0.86266712342153 22.990 > 41 42 Na 0.67922666593685 0.99697706496270 0.86266712342153 22.990 > 41 43 Na 0.32077333406315 0.24697706496270 0.63733287657847 22.990 > 43 44 Na 0.32077333406315 0.74697706496270 0.63733287657847 22.990 > 43 45 Na 0.32077333406315 0.00302293503730 0.13733287657847 22.990 > 45 46 Na 0.32077333406315 0.50302293503730 0.13733287657847 22.990 > 45 47 Na 0.67922666593685 0.25302293503730 0.36266712342153 22.990 > 47 48 Na 0.67922666593685 0.75302293503730 0.36266712342153 22.990 > 47 49 P 0.12656158515298 0.39084566330492 0.52259006917204 30.974 > 49 50 P 0.12656158515298 0.89084566330492 0.52259006917204 30.974 > 49 51 P 0.87343841484703 0.14084566330492 0.97740993082796 30.974 > 51 52 P 0.87343841484703 0.64084566330492 0.97740993082796 30.974 > 51 53 P 0.87343841484703 0.10915433669508 0.47740993082796 30.974 > 53 54 P 0.87343841484703 0.60915433669508 0.47740993082796 30.974 > 53 55 P 0.12656158515298 0.35915433669508 0.02259006917204 30.974 > 55 56 P 0.12656158515298 0.85915433669508 0.02259006917204 30.974 > 55 57 P 0.59201101982193 0.14663640336666 0.72647595354359 30.974 > 57 58 P 0.59201101982193 0.64663640336666 0.72647595354359 30.974 > 57 59 P 0.40798898017807 0.39663640336666 0.77352404645641 30.974 > 59 60 P 0.40798898017807 0.89663640336666 0.77352404645641 30.974 > 59 61 P 0.40798898017807 0.35336359663334 0.27352404645641 30.974 > 61 62 P 0.40798898017807 0.85336359663334 0.27352404645641 30.974 > 61 63 P 0.59201101982193 0.10336359663334 0.22647595354359 30.974 > 63 64 P 0.59201101982193 0.60336359663334 0.22647595354359 30.974 > 63 65 P 0.34657160585890 0.11832666660794 0.95908303143000 30.974 > 65 66 P 0.34657160585890 0.61832666660794 0.95908303143000 30.974 > 65 67 P 0.65342839414110 0.36832666660794 0.54091696857000 30.974 > 67 68 P 0.65342839414110 0.86832666660794 0.54091696857000 30.974 > 67 69 P 0.65342839414110 0.38167333339206 0.04091696857000 30.974 > 69 70 P 0.65342839414110 0.88167333339206 0.04091696857000 30.974 > 69 71 P 0.34657160585890 0.13167333339206 0.45908303143000 30.974 > 71 72 P 0.34657160585890 0.63167333339206 0.45908303143000 30.974 > 71 73 P 0.12489062073340 0.11978383250134 0.70693040773171 30.974 > 73 74 P 0.12489062073340 0.61978383250134 0.70693040773171 30.974 > 73 75 P 0.87510937926661 0.36978383250134 0.79306959226829 30.974 > 75 76 P 0.87510937926661 0.86978383250134 0.79306959226829 30.974 > 75 77 P 0.87510937926661 0.38021616749866 0.29306959226829 30.974 > 77 78 P 0.87510937926661 0.88021616749866 0.29306959226829 30.974 > 77 79 P 0.12489062073340 0.13021616749866 0.20693040773171 30.974 > 79 80 P 0.12489062073340 0.63021616749866 0.20693040773171 30.974 > 79 81 In 0.12586390107181 0.17931575197618 0.04174430939858 114.818 > 81 82 In 0.12586390107181 0.67931575197618 0.04174430939858 114.818 > 81 83 In 0.87413609892819 0.42931575197618 0.45825569060142 114.818 > 83 84 In 0.87413609892819 0.92931575197618 0.45825569060142 114.818 > 83 85 In 0.87413609892819 0.32068424802382 0.95825569060142 114.818 > 85 86 In 0.87413609892819 0.82068424802382 0.95825569060142 114.818 > 85 87 In 0.12586390107181 0.07068424802382 0.54174430939858 114.818 > 87 88 In 0.12586390107181 0.57068424802382 0.54174430939858 114.818 > 87 89 In 0.36319166003520 0.17313558058643 0.29057423082459 114.818 > 89 90 In 0.36319166003520 0.67313558058643 0.29057423082459 114.818 > 89 91 In 0.63680833996480 0.42313558058643 0.20942576917541 114.818 > 91 92 In 0.63680833996480 0.92313558058643 0.20942576917541 114.818 > 91 93 In 0.63680833996480 0.32686441941357 0.70942576917541 114.818 > 93 94 In 0.63680833996480 0.82686441941357 0.70942576917541 114.818 > 93 95 In 0.36319166003520 0.07686441941357 0.79057423082459 114.818 > 95 96 In 0.36319166003520 0.57686441941357 0.79057423082459 114.818 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.9910562 0.0000000 0.4674895 0.0000000 16.5238523 0.0000000 0.4675160 0.0000000 16.2106817 -------------------------- Born effective charges -------------------------- 1 Na 1.1486227 0.2084590 0.0666635 0.2913873 0.8177257 -0.1586084 -0.2492913 -0.1576742 0.9271963 2 Na 1.1486227 -0.2084590 0.0666635 -0.2913873 0.8177257 0.1586084 -0.2492913 0.1576742 0.9271963 3 Na 1.1486227 0.2084590 0.0666635 0.2913873 0.8177257 -0.1586084 -0.2492913 -0.1576742 0.9271963 4 Na 1.1486227 -0.2084590 0.0666635 -0.2913873 0.8177257 0.1586084 -0.2492913 0.1576742 0.9271963 5 Na 1.3058722 0.1450040 0.1636381 0.0031272 1.0340230 -0.2215086 0.3243959 0.1092726 1.2354601 6 Na 1.3058722 -0.1450040 0.1636381 -0.0031272 1.0340230 0.2215086 0.3243959 -0.1092726 1.2354601 7 Na 1.3058722 0.1450040 0.1636381 0.0031272 1.0340230 -0.2215086 0.3243959 0.1092726 1.2354601 8 Na 1.3058722 -0.1450040 0.1636381 -0.0031272 1.0340230 0.2215086 0.3243959 -0.1092726 1.2354601 9 Na 1.3597261 0.0901674 -0.2166128 -0.1684532 1.1552169 0.1052844 -0.1809806 -0.1831948 1.1973134 10 Na 1.3597261 -0.0901674 -0.2166128 0.1684532 1.1552169 -0.1052844 -0.1809806 0.1831948 1.1973134 11 Na 1.3597261 0.0901674 -0.2166128 -0.1684532 1.1552169 0.1052844 -0.1809806 -0.1831948 1.1973134 12 Na 1.3597261 -0.0901674 -0.2166128 0.1684532 1.1552169 -0.1052844 -0.1809806 0.1831948 1.1973134 13 Na 1.1124672 -0.0594403 -0.1017631 0.2011966 0.9342740 -0.3306256 0.2330432 -0.1210130 0.9025020 14 Na 1.1124672 0.0594403 -0.1017631 -0.2011966 0.9342740 0.3306256 0.2330432 0.1210130 0.9025020 15 Na 1.1124672 -0.0594403 -0.1017631 0.2011966 0.9342740 -0.3306256 0.2330432 -0.1210130 0.9025020 16 Na 1.1124672 0.0594403 -0.1017631 -0.2011966 0.9342740 0.3306256 0.2330432 0.1210130 0.9025020 17 Na 1.1652912 0.3121447 -0.0423611 0.0404478 1.4334178 -0.0268075 -0.2189008 -0.1417777 1.2314880 18 Na 1.1652912 -0.3121447 -0.0423611 -0.0404478 1.4334178 0.0268075 -0.2189008 0.1417777 1.2314880 19 Na 1.1652912 0.3121447 -0.0423611 0.0404478 1.4334178 -0.0268075 -0.2189008 -0.1417777 1.2314880 20 Na 1.1652912 -0.3121447 -0.0423611 -0.0404478 1.4334178 0.0268075 -0.2189008 0.1417777 1.2314880 21 Na 1.1481515 0.0493251 0.2296748 -0.1246945 1.3835463 -0.1764968 0.2484860 -0.1614795 1.2970403 22 Na 1.1481515 -0.0493251 0.2296748 0.1246945 1.3835463 0.1764968 0.2484860 0.1614795 1.2970403 23 Na 1.1481515 0.0493251 0.2296748 -0.1246945 1.3835463 -0.1764968 0.2484860 -0.1614795 1.2970403 24 Na 1.1481515 -0.0493251 0.2296748 0.1246945 1.3835463 0.1764968 0.2484860 0.1614795 1.2970403 25 P -3.1616864 -0.1280240 -0.5415162 -0.1801930 -2.9881528 -0.2341969 -0.0568115 -0.0931145 -2.3062969 26 P -3.1616864 0.1280240 -0.5415162 0.1801930 -2.9881528 0.2341969 -0.0568115 0.0931145 -2.3062969 27 P -3.1616864 -0.1280240 -0.5415162 -0.1801930 -2.9881528 -0.2341969 -0.0568115 -0.0931145 -2.3062969 28 P -3.1616864 0.1280240 -0.5415162 0.1801930 -2.9881528 0.2341969 -0.0568115 0.0931145 -2.3062969 29 P -3.0926976 -0.4125066 0.5265887 -0.3613699 -3.3556092 0.2903209 0.0511979 0.3112665 -2.3656025 30 P -3.0926976 0.4125066 0.5265887 0.3613699 -3.3556092 -0.2903209 0.0511979 -0.3112665 -2.3656025 31 P -3.0926976 -0.4125066 0.5265887 -0.3613699 -3.3556092 0.2903209 0.0511979 0.3112665 -2.3656025 32 P -3.0926976 0.4125066 0.5265887 0.3613699 -3.3556092 -0.2903209 0.0511979 -0.3112665 -2.3656025 33 P -3.0979906 0.4954175 0.8225329 0.3267574 -2.2388315 -0.5273180 0.6659900 -0.7427846 -3.8726941 34 P -3.0979906 -0.4954175 0.8225329 -0.3267574 -2.2388315 0.5273180 0.6659900 0.7427846 -3.8726941 35 P -3.0979906 0.4954175 0.8225329 0.3267574 -2.2388315 -0.5273180 0.6659900 -0.7427846 -3.8726941 36 P -3.0979906 -0.4954175 0.8225329 -0.3267574 -2.2388315 0.5273180 0.6659900 0.7427846 -3.8726941 37 P -3.0648823 0.2111522 -0.4578964 -0.1085721 -2.3252960 -0.2246449 -0.2492028 -0.0824424 -3.7168649 38 P -3.0648823 -0.2111522 -0.4578964 0.1085721 -2.3252960 0.2246449 -0.2492028 0.0824424 -3.7168649 39 P -3.0648823 0.2111522 -0.4578964 -0.1085721 -2.3252960 -0.2246449 -0.2492028 -0.0824424 -3.7168649 40 P -3.0648823 -0.2111522 -0.4578964 0.1085721 -2.3252960 0.2246449 -0.2492028 0.0824424 -3.7168649 41 In 2.5936318 -0.8347555 0.2647140 -0.8689109 1.8661821 -0.2161974 -1.0784065 -0.0933846 2.6476003 42 In 2.5936318 0.8347555 0.2647140 0.8689109 1.8661821 0.2161974 -1.0784065 0.0933846 2.6476003 43 In 2.5936318 -0.8347555 0.2647140 -0.8689109 1.8661821 -0.2161974 -1.0784065 -0.0933846 2.6476003 44 In 2.5936318 0.8347555 0.2647140 0.8689109 1.8661821 0.2161974 -1.0784065 0.0933846 2.6476003 45 In 2.5834941 0.5211200 -0.7136625 -1.0403494 2.2835036 0.0459706 0.5104805 -0.1353160 2.8228581 46 In 2.5834941 -0.5211200 -0.7136625 1.0403494 2.2835036 -0.0459706 0.5104805 0.1353160 2.8228581 47 In 2.5834941 0.5211200 -0.7136625 -1.0403494 2.2835036 0.0459706 0.5104805 -0.1353160 2.8228581 48 In 2.5834941 -0.5211200 -0.7136625 1.0403494 2.2835036 -0.0459706 0.5104805 0.1353160 2.8228581 ---------------------------------------------------------------------------- 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 9, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 17, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 33, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 41, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 57, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 65, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 81, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 89, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (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 04:59:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:59:55]------------------------- 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): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.396722700030013 0.000000000000000 0.000000000000000 b 0.000000000000000 7.285518340000002 0.000000000000000 c -0.712366701594149 0.000000000000000 15.188430570538932 Atomic positions (fractional): 1 Na 0.12516522787025 0.84589962849472 0.70377008297010 22.990 2 Na 0.87483477212975 0.34589962849472 0.79622991702990 22.990 3 Na 0.87483477212975 0.15410037150528 0.29622991702990 22.990 4 Na 0.12516522787025 0.65410037150528 0.20377008297010 22.990 5 Na 0.44001322402928 0.51049807597474 0.10469956121905 22.990 6 Na 0.55998677597072 0.01049807597474 0.39530043878095 22.990 7 Na 0.55998677597072 0.48950192402526 0.89530043878095 22.990 8 Na 0.44001322402928 0.98950192402526 0.60469956121905 22.990 9 Na 0.81250238014090 0.03214472680802 0.64991143622157 22.990 10 Na 0.18749761985910 0.53214472680802 0.85008856377843 22.990 11 Na 0.18749761985910 0.96785527319198 0.35008856377843 22.990 12 Na 0.81250238014090 0.46785527319198 0.14991143622157 22.990 13 Na 0.61669706879472 0.15439343422298 0.04579062444053 22.990 14 Na 0.38330293120528 0.65439343422298 0.45420937555947 22.990 15 Na 0.38330293120528 0.84560656577702 0.95420937555947 22.990 16 Na 0.61669706879472 0.34560656577702 0.54579062444053 22.990 17 Na 0.06544465562509 0.02332741206283 0.89419563027628 22.990 18 Na 0.93455534437491 0.52332741206283 0.60580436972372 22.990 19 Na 0.93455534437491 0.97667258793717 0.10580436972372 22.990 20 Na 0.06544465562509 0.47667258793717 0.39419563027628 22.990 21 Na 0.67922666593685 0.99395412992540 0.86266712342153 22.990 22 Na 0.32077333406315 0.49395412992540 0.63733287657847 22.990 23 Na 0.32077333406315 0.00604587007460 0.13733287657847 22.990 24 Na 0.67922666593685 0.50604587007460 0.36266712342153 22.990 25 P 0.12656158515298 0.78169132660984 0.52259006917204 30.974 26 P 0.87343841484703 0.28169132660984 0.97740993082796 30.974 27 P 0.87343841484703 0.21830867339016 0.47740993082796 30.974 28 P 0.12656158515298 0.71830867339016 0.02259006917204 30.974 29 P 0.59201101982193 0.29327280673332 0.72647595354359 30.974 30 P 0.40798898017807 0.79327280673332 0.77352404645641 30.974 31 P 0.40798898017807 0.70672719326668 0.27352404645641 30.974 32 P 0.59201101982193 0.20672719326668 0.22647595354359 30.974 33 P 0.34657160585890 0.23665333321587 0.95908303143000 30.974 34 P 0.65342839414110 0.73665333321587 0.54091696857000 30.974 35 P 0.65342839414110 0.76334666678413 0.04091696857000 30.974 36 P 0.34657160585890 0.26334666678413 0.45908303143000 30.974 37 P 0.12489062073340 0.23956766500268 0.70693040773171 30.974 38 P 0.87510937926661 0.73956766500268 0.79306959226829 30.974 39 P 0.87510937926661 0.76043233499732 0.29306959226829 30.974 40 P 0.12489062073340 0.26043233499732 0.20693040773171 30.974 41 In 0.12586390107181 0.35863150395235 0.04174430939858 114.818 42 In 0.87413609892819 0.85863150395235 0.45825569060142 114.818 43 In 0.87413609892819 0.64136849604765 0.95825569060142 114.818 44 In 0.12586390107181 0.14136849604765 0.54174430939858 114.818 45 In 0.36319166003520 0.34627116117287 0.29057423082459 114.818 46 In 0.63680833996480 0.84627116117287 0.20942576917541 114.818 47 In 0.63680833996480 0.65372883882713 0.70942576917541 114.818 48 In 0.36319166003520 0.15372883882713 0.79057423082459 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.396722700030013 0.000000000000000 0.000000000000000 b 0.000000000000000 14.571036680000004 0.000000000000000 c -0.712366701594149 0.000000000000000 15.188430570538932 Atomic positions (fractional): 1 Na 0.12516522787025 0.42294981424736 0.70377008297010 22.990 > 1 2 Na 0.12516522787025 0.92294981424736 0.70377008297010 22.990 > 1 3 Na 0.87483477212975 0.17294981424736 0.79622991702990 22.990 > 3 4 Na 0.87483477212975 0.67294981424736 0.79622991702990 22.990 > 3 5 Na 0.87483477212975 0.07705018575264 0.29622991702990 22.990 > 5 6 Na 0.87483477212975 0.57705018575264 0.29622991702990 22.990 > 5 7 Na 0.12516522787025 0.32705018575264 0.20377008297010 22.990 > 7 8 Na 0.12516522787025 0.82705018575264 0.20377008297010 22.990 > 7 9 Na 0.44001322402928 0.25524903798737 0.10469956121905 22.990 > 9 10 Na 0.44001322402928 0.75524903798737 0.10469956121905 22.990 > 9 11 Na 0.55998677597072 0.00524903798737 0.39530043878095 22.990 > 11 12 Na 0.55998677597072 0.50524903798737 0.39530043878095 22.990 > 11 13 Na 0.55998677597072 0.24475096201263 0.89530043878095 22.990 > 13 14 Na 0.55998677597072 0.74475096201263 0.89530043878095 22.990 > 13 15 Na 0.44001322402928 0.49475096201263 0.60469956121905 22.990 > 15 16 Na 0.44001322402928 0.99475096201263 0.60469956121905 22.990 > 15 17 Na 0.81250238014090 0.01607236340401 0.64991143622157 22.990 > 17 18 Na 0.81250238014090 0.51607236340401 0.64991143622157 22.990 > 17 19 Na 0.18749761985910 0.26607236340401 0.85008856377843 22.990 > 19 20 Na 0.18749761985910 0.76607236340401 0.85008856377843 22.990 > 19 21 Na 0.18749761985910 0.48392763659599 0.35008856377843 22.990 > 21 22 Na 0.18749761985910 0.98392763659599 0.35008856377843 22.990 > 21 23 Na 0.81250238014090 0.23392763659599 0.14991143622157 22.990 > 23 24 Na 0.81250238014090 0.73392763659599 0.14991143622157 22.990 > 23 25 Na 0.61669706879472 0.07719671711149 0.04579062444053 22.990 > 25 26 Na 0.61669706879472 0.57719671711149 0.04579062444053 22.990 > 25 27 Na 0.38330293120528 0.32719671711149 0.45420937555947 22.990 > 27 28 Na 0.38330293120528 0.82719671711149 0.45420937555947 22.990 > 27 29 Na 0.38330293120528 0.42280328288851 0.95420937555947 22.990 > 29 30 Na 0.38330293120528 0.92280328288851 0.95420937555947 22.990 > 29 31 Na 0.61669706879472 0.17280328288851 0.54579062444053 22.990 > 31 32 Na 0.61669706879472 0.67280328288851 0.54579062444053 22.990 > 31 33 Na 0.06544465562509 0.01166370603142 0.89419563027628 22.990 > 33 34 Na 0.06544465562509 0.51166370603142 0.89419563027628 22.990 > 33 35 Na 0.93455534437491 0.26166370603142 0.60580436972372 22.990 > 35 36 Na 0.93455534437491 0.76166370603142 0.60580436972372 22.990 > 35 37 Na 0.93455534437491 0.48833629396858 0.10580436972372 22.990 > 37 38 Na 0.93455534437491 0.98833629396858 0.10580436972372 22.990 > 37 39 Na 0.06544465562509 0.23833629396858 0.39419563027628 22.990 > 39 40 Na 0.06544465562509 0.73833629396858 0.39419563027628 22.990 > 39 41 Na 0.67922666593685 0.49697706496270 0.86266712342153 22.990 > 41 42 Na 0.67922666593685 0.99697706496270 0.86266712342153 22.990 > 41 43 Na 0.32077333406315 0.24697706496270 0.63733287657847 22.990 > 43 44 Na 0.32077333406315 0.74697706496270 0.63733287657847 22.990 > 43 45 Na 0.32077333406315 0.00302293503730 0.13733287657847 22.990 > 45 46 Na 0.32077333406315 0.50302293503730 0.13733287657847 22.990 > 45 47 Na 0.67922666593685 0.25302293503730 0.36266712342153 22.990 > 47 48 Na 0.67922666593685 0.75302293503730 0.36266712342153 22.990 > 47 49 P 0.12656158515298 0.39084566330492 0.52259006917204 30.974 > 49 50 P 0.12656158515298 0.89084566330492 0.52259006917204 30.974 > 49 51 P 0.87343841484703 0.14084566330492 0.97740993082796 30.974 > 51 52 P 0.87343841484703 0.64084566330492 0.97740993082796 30.974 > 51 53 P 0.87343841484703 0.10915433669508 0.47740993082796 30.974 > 53 54 P 0.87343841484703 0.60915433669508 0.47740993082796 30.974 > 53 55 P 0.12656158515298 0.35915433669508 0.02259006917204 30.974 > 55 56 P 0.12656158515298 0.85915433669508 0.02259006917204 30.974 > 55 57 P 0.59201101982193 0.14663640336666 0.72647595354359 30.974 > 57 58 P 0.59201101982193 0.64663640336666 0.72647595354359 30.974 > 57 59 P 0.40798898017807 0.39663640336666 0.77352404645641 30.974 > 59 60 P 0.40798898017807 0.89663640336666 0.77352404645641 30.974 > 59 61 P 0.40798898017807 0.35336359663334 0.27352404645641 30.974 > 61 62 P 0.40798898017807 0.85336359663334 0.27352404645641 30.974 > 61 63 P 0.59201101982193 0.10336359663334 0.22647595354359 30.974 > 63 64 P 0.59201101982193 0.60336359663334 0.22647595354359 30.974 > 63 65 P 0.34657160585890 0.11832666660794 0.95908303143000 30.974 > 65 66 P 0.34657160585890 0.61832666660794 0.95908303143000 30.974 > 65 67 P 0.65342839414110 0.36832666660794 0.54091696857000 30.974 > 67 68 P 0.65342839414110 0.86832666660794 0.54091696857000 30.974 > 67 69 P 0.65342839414110 0.38167333339206 0.04091696857000 30.974 > 69 70 P 0.65342839414110 0.88167333339206 0.04091696857000 30.974 > 69 71 P 0.34657160585890 0.13167333339206 0.45908303143000 30.974 > 71 72 P 0.34657160585890 0.63167333339206 0.45908303143000 30.974 > 71 73 P 0.12489062073340 0.11978383250134 0.70693040773171 30.974 > 73 74 P 0.12489062073340 0.61978383250134 0.70693040773171 30.974 > 73 75 P 0.87510937926661 0.36978383250134 0.79306959226829 30.974 > 75 76 P 0.87510937926661 0.86978383250134 0.79306959226829 30.974 > 75 77 P 0.87510937926661 0.38021616749866 0.29306959226829 30.974 > 77 78 P 0.87510937926661 0.88021616749866 0.29306959226829 30.974 > 77 79 P 0.12489062073340 0.13021616749866 0.20693040773171 30.974 > 79 80 P 0.12489062073340 0.63021616749866 0.20693040773171 30.974 > 79 81 In 0.12586390107181 0.17931575197618 0.04174430939858 114.818 > 81 82 In 0.12586390107181 0.67931575197618 0.04174430939858 114.818 > 81 83 In 0.87413609892819 0.42931575197618 0.45825569060142 114.818 > 83 84 In 0.87413609892819 0.92931575197618 0.45825569060142 114.818 > 83 85 In 0.87413609892819 0.32068424802382 0.95825569060142 114.818 > 85 86 In 0.87413609892819 0.82068424802382 0.95825569060142 114.818 > 85 87 In 0.12586390107181 0.07068424802382 0.54174430939858 114.818 > 87 88 In 0.12586390107181 0.57068424802382 0.54174430939858 114.818 > 87 89 In 0.36319166003520 0.17313558058643 0.29057423082459 114.818 > 89 90 In 0.36319166003520 0.67313558058643 0.29057423082459 114.818 > 89 91 In 0.63680833996480 0.42313558058643 0.20942576917541 114.818 > 91 92 In 0.63680833996480 0.92313558058643 0.20942576917541 114.818 > 91 93 In 0.63680833996480 0.32686441941357 0.70942576917541 114.818 > 93 94 In 0.63680833996480 0.82686441941357 0.70942576917541 114.818 > 93 95 In 0.36319166003520 0.07686441941357 0.79057423082459 114.818 > 95 96 In 0.36319166003520 0.57686441941357 0.79057423082459 114.818 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.9910562 0.0000000 0.4674895 0.0000000 16.5238523 0.0000000 0.4675160 0.0000000 16.2106817 -------------------------- Born effective charges -------------------------- 1 Na 1.1486227 0.2084590 0.0666635 0.2913873 0.8177257 -0.1586084 -0.2492913 -0.1576742 0.9271963 2 Na 1.1486227 -0.2084590 0.0666635 -0.2913873 0.8177257 0.1586084 -0.2492913 0.1576742 0.9271963 3 Na 1.1486227 0.2084590 0.0666635 0.2913873 0.8177257 -0.1586084 -0.2492913 -0.1576742 0.9271963 4 Na 1.1486227 -0.2084590 0.0666635 -0.2913873 0.8177257 0.1586084 -0.2492913 0.1576742 0.9271963 5 Na 1.3058722 0.1450040 0.1636381 0.0031272 1.0340230 -0.2215086 0.3243959 0.1092726 1.2354601 6 Na 1.3058722 -0.1450040 0.1636381 -0.0031272 1.0340230 0.2215086 0.3243959 -0.1092726 1.2354601 7 Na 1.3058722 0.1450040 0.1636381 0.0031272 1.0340230 -0.2215086 0.3243959 0.1092726 1.2354601 8 Na 1.3058722 -0.1450040 0.1636381 -0.0031272 1.0340230 0.2215086 0.3243959 -0.1092726 1.2354601 9 Na 1.3597261 0.0901674 -0.2166128 -0.1684532 1.1552169 0.1052844 -0.1809806 -0.1831948 1.1973134 10 Na 1.3597261 -0.0901674 -0.2166128 0.1684532 1.1552169 -0.1052844 -0.1809806 0.1831948 1.1973134 11 Na 1.3597261 0.0901674 -0.2166128 -0.1684532 1.1552169 0.1052844 -0.1809806 -0.1831948 1.1973134 12 Na 1.3597261 -0.0901674 -0.2166128 0.1684532 1.1552169 -0.1052844 -0.1809806 0.1831948 1.1973134 13 Na 1.1124672 -0.0594403 -0.1017631 0.2011966 0.9342740 -0.3306256 0.2330432 -0.1210130 0.9025020 14 Na 1.1124672 0.0594403 -0.1017631 -0.2011966 0.9342740 0.3306256 0.2330432 0.1210130 0.9025020 15 Na 1.1124672 -0.0594403 -0.1017631 0.2011966 0.9342740 -0.3306256 0.2330432 -0.1210130 0.9025020 16 Na 1.1124672 0.0594403 -0.1017631 -0.2011966 0.9342740 0.3306256 0.2330432 0.1210130 0.9025020 17 Na 1.1652912 0.3121447 -0.0423611 0.0404478 1.4334178 -0.0268075 -0.2189008 -0.1417777 1.2314880 18 Na 1.1652912 -0.3121447 -0.0423611 -0.0404478 1.4334178 0.0268075 -0.2189008 0.1417777 1.2314880 19 Na 1.1652912 0.3121447 -0.0423611 0.0404478 1.4334178 -0.0268075 -0.2189008 -0.1417777 1.2314880 20 Na 1.1652912 -0.3121447 -0.0423611 -0.0404478 1.4334178 0.0268075 -0.2189008 0.1417777 1.2314880 21 Na 1.1481515 0.0493251 0.2296748 -0.1246945 1.3835463 -0.1764968 0.2484860 -0.1614795 1.2970403 22 Na 1.1481515 -0.0493251 0.2296748 0.1246945 1.3835463 0.1764968 0.2484860 0.1614795 1.2970403 23 Na 1.1481515 0.0493251 0.2296748 -0.1246945 1.3835463 -0.1764968 0.2484860 -0.1614795 1.2970403 24 Na 1.1481515 -0.0493251 0.2296748 0.1246945 1.3835463 0.1764968 0.2484860 0.1614795 1.2970403 25 P -3.1616864 -0.1280240 -0.5415162 -0.1801930 -2.9881528 -0.2341969 -0.0568115 -0.0931145 -2.3062969 26 P -3.1616864 0.1280240 -0.5415162 0.1801930 -2.9881528 0.2341969 -0.0568115 0.0931145 -2.3062969 27 P -3.1616864 -0.1280240 -0.5415162 -0.1801930 -2.9881528 -0.2341969 -0.0568115 -0.0931145 -2.3062969 28 P -3.1616864 0.1280240 -0.5415162 0.1801930 -2.9881528 0.2341969 -0.0568115 0.0931145 -2.3062969 29 P -3.0926976 -0.4125066 0.5265887 -0.3613699 -3.3556092 0.2903209 0.0511979 0.3112665 -2.3656025 30 P -3.0926976 0.4125066 0.5265887 0.3613699 -3.3556092 -0.2903209 0.0511979 -0.3112665 -2.3656025 31 P -3.0926976 -0.4125066 0.5265887 -0.3613699 -3.3556092 0.2903209 0.0511979 0.3112665 -2.3656025 32 P -3.0926976 0.4125066 0.5265887 0.3613699 -3.3556092 -0.2903209 0.0511979 -0.3112665 -2.3656025 33 P -3.0979906 0.4954175 0.8225329 0.3267574 -2.2388315 -0.5273180 0.6659900 -0.7427846 -3.8726941 34 P -3.0979906 -0.4954175 0.8225329 -0.3267574 -2.2388315 0.5273180 0.6659900 0.7427846 -3.8726941 35 P -3.0979906 0.4954175 0.8225329 0.3267574 -2.2388315 -0.5273180 0.6659900 -0.7427846 -3.8726941 36 P -3.0979906 -0.4954175 0.8225329 -0.3267574 -2.2388315 0.5273180 0.6659900 0.7427846 -3.8726941 37 P -3.0648823 0.2111522 -0.4578964 -0.1085721 -2.3252960 -0.2246449 -0.2492028 -0.0824424 -3.7168649 38 P -3.0648823 -0.2111522 -0.4578964 0.1085721 -2.3252960 0.2246449 -0.2492028 0.0824424 -3.7168649 39 P -3.0648823 0.2111522 -0.4578964 -0.1085721 -2.3252960 -0.2246449 -0.2492028 -0.0824424 -3.7168649 40 P -3.0648823 -0.2111522 -0.4578964 0.1085721 -2.3252960 0.2246449 -0.2492028 0.0824424 -3.7168649 41 In 2.5936318 -0.8347555 0.2647140 -0.8689109 1.8661821 -0.2161974 -1.0784065 -0.0933846 2.6476003 42 In 2.5936318 0.8347555 0.2647140 0.8689109 1.8661821 0.2161974 -1.0784065 0.0933846 2.6476003 43 In 2.5936318 -0.8347555 0.2647140 -0.8689109 1.8661821 -0.2161974 -1.0784065 -0.0933846 2.6476003 44 In 2.5936318 0.8347555 0.2647140 0.8689109 1.8661821 0.2161974 -1.0784065 0.0933846 2.6476003 45 In 2.5834941 0.5211200 -0.7136625 -1.0403494 2.2835036 0.0459706 0.5104805 -0.1353160 2.8228581 46 In 2.5834941 -0.5211200 -0.7136625 1.0403494 2.2835036 -0.0459706 0.5104805 0.1353160 2.8228581 47 In 2.5834941 0.5211200 -0.7136625 -1.0403494 2.2835036 0.0459706 0.5104805 -0.1353160 2.8228581 48 In 2.5834941 -0.5211200 -0.7136625 1.0403494 2.2835036 -0.0459706 0.5104805 0.1353160 2.8228581 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 7 3 ] 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: 0.41, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.454 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.143 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.253 ( 0.000 0.000 0.000) 0.000 5.306 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 5.806 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.022 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.295 ( 0.000 0.000 0.000) 0.000 6.416 ( 0.000 0.000 0.000) 0.000 6.447 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 6.956 ( 0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.095 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.189 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.394 ( 0.000 0.000 0.000) 0.000 7.536 ( 0.000 0.000 0.000) 0.000 7.660 ( 0.000 0.000 0.000) 0.000 7.722 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.780 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 7.945 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 8.206 ( 0.000 0.000 0.000) 0.000 8.255 ( 0.000 0.000 0.000) 0.000 8.383 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.512 ( 0.000 0.000 0.000) 0.000 8.568 ( 0.000 0.000 0.000) 0.000 8.655 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 8.691 ( 0.000 0.000 0.000) 0.000 8.786 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 23.299 0.000 -7.265) 24.406 0.539 ( 24.734 0.000 -0.291) 24.735 0.861 ( 36.652 0.000 9.788) 37.937 1.255 ( -14.647 0.000 -10.840) 18.222 1.429 ( -1.534 0.000 3.529) 3.848 1.578 ( 4.873 0.000 -14.401) 15.203 1.696 ( 2.561 0.000 15.727) 15.935 1.819 ( -6.813 0.000 6.280) 9.266 1.915 ( -11.450 0.000 -1.431) 11.539 1.943 ( -12.970 0.000 -0.012) 12.970 1.986 ( -6.717 0.000 1.039) 6.797 2.090 ( 10.753 0.000 2.843) 11.122 2.251 ( -4.876 0.000 -1.741) 5.177 2.317 ( -4.606 0.000 -2.939) 5.464 2.321 ( 4.400 0.000 1.994) 4.831 2.400 ( 7.687 0.000 -0.315) 7.693 2.434 ( 2.515 0.000 -0.851) 2.655 2.480 ( 0.914 0.000 -2.056) 2.250 2.521 ( 6.510 0.000 2.541) 6.988 2.562 ( -2.410 0.000 3.275) 4.066 2.576 ( -2.997 0.000 -1.645) 3.419 2.726 ( -2.066 0.000 -4.366) 4.830 2.771 ( -2.838 0.000 -3.270) 4.330 2.789 ( -2.313 0.000 2.451) 3.370 2.870 ( -3.847 0.000 0.730) 3.916 2.886 ( -0.193 0.000 0.969) 0.988 2.945 ( -2.062 0.000 -4.599) 5.040 3.042 ( -5.156 0.000 0.163) 5.159 3.060 ( -2.020 0.000 3.607) 4.134 3.072 ( -2.663 0.000 -0.184) 2.670 3.116 ( 0.459 0.000 0.085) 0.467 3.137 ( -1.244 0.000 -1.112) 1.669 3.162 ( 3.868 0.000 0.974) 3.989 3.268 ( 0.672 0.000 0.356) 0.760 3.285 ( -2.119 0.000 1.971) 2.894 3.305 ( -2.277 0.000 6.015) 6.432 3.359 ( -1.183 0.000 -5.153) 5.287 3.460 ( -2.340 0.000 -3.792) 4.456 3.505 ( 0.074 0.000 5.080) 5.081 3.535 ( 2.671 0.000 -3.301) 4.247 3.550 ( 2.849 0.000 0.276) 2.862 3.599 ( 1.397 0.000 -1.934) 2.385 3.663 ( 2.029 0.000 1.804) 2.715 3.681 ( -2.575 0.000 -0.315) 2.594 3.715 ( -0.964 0.000 2.521) 2.699 3.768 ( 1.375 0.000 -0.822) 1.602 3.790 ( -1.595 0.000 0.462) 1.661 3.822 ( 2.846 0.000 -1.549) 3.240 3.870 ( 1.941 0.000 2.175) 2.915 3.908 ( 1.196 0.000 -0.349) 1.245 3.922 ( 3.223 0.000 3.169) 4.520 3.985 ( -1.716 0.000 2.076) 2.693 3.998 ( 1.740 0.000 1.199) 2.113 4.014 ( 2.545 0.000 -3.883) 4.643 4.063 ( 1.707 0.000 0.684) 1.839 4.144 ( -0.231 0.000 0.592) 0.636 4.175 ( 3.724 0.000 -2.518) 4.495 4.186 ( -1.304 0.000 0.062) 1.306 4.189 ( 3.930 0.000 1.851) 4.345 4.249 ( -1.475 0.000 0.893) 1.724 4.254 ( 0.066 0.000 -2.239) 2.240 4.297 ( 0.423 0.000 -0.899) 0.993 4.323 ( -2.568 0.000 1.322) 2.888 4.350 ( 3.333 0.000 0.037) 3.333 4.394 ( 4.443 0.000 -5.664) 7.199 4.404 ( -1.768 0.000 1.736) 2.478 4.486 ( 1.964 0.000 1.739) 2.623 4.533 ( 4.574 0.000 -4.713) 6.567 4.542 ( 7.165 0.000 -1.509) 7.322 4.590 ( -3.894 0.000 -2.177) 4.462 4.682 ( -1.638 0.000 3.711) 4.056 4.694 ( 5.667 0.000 -1.822) 5.953 4.714 ( -1.998 0.000 6.977) 7.257 4.769 ( 0.822 0.000 -5.354) 5.417 4.849 ( -7.558 0.000 1.674) 7.741 4.856 ( 0.554 0.000 1.069) 1.204 4.933 ( -0.992 0.000 -2.186) 2.401 4.956 ( -0.976 0.000 3.481) 3.615 5.006 ( -0.216 0.000 -1.552) 1.567 5.012 ( -0.547 0.000 -1.304) 1.414 5.042 ( -2.133 0.000 0.249) 2.148 5.109 ( 0.176 0.000 1.433) 1.443 5.216 ( 3.036 0.000 -1.378) 3.334 5.229 ( -1.334 0.000 3.499) 3.745 5.370 ( -10.083 0.000 -5.085) 11.292 5.419 ( 4.790 0.000 1.511) 5.023 5.511 ( 5.913 0.000 -1.311) 6.057 5.539 ( -10.466 0.000 6.274) 12.202 5.681 ( 2.307 0.000 -0.327) 2.330 5.691 ( 0.815 0.000 3.154) 3.257 5.802 ( 1.061 0.000 0.805) 1.332 5.809 ( -1.651 0.000 0.077) 1.652 5.826 ( 0.858 0.000 1.447) 1.683 5.894 ( 0.872 0.000 -1.153) 1.446 5.910 ( 1.836 0.000 -2.327) 2.965 5.972 ( -1.156 0.000 0.045) 1.156 6.006 ( -1.851 0.000 -1.542) 2.409 6.031 ( -0.219 0.000 0.276) 0.352 6.033 ( -2.275 0.000 -2.198) 3.163 6.087 ( -0.699 0.000 -1.840) 1.969 6.183 ( 1.155 0.000 0.644) 1.323 6.277 ( -1.181 0.000 -0.160) 1.192 6.402 ( -1.143 0.000 1.706) 2.054 6.455 ( 1.109 0.000 -2.459) 2.698 6.478 ( -3.359 0.000 -1.069) 3.525 6.581 ( -2.833 0.000 -6.955) 7.510 6.594 ( 2.086 0.000 1.390) 2.506 6.692 ( -2.587 0.000 -0.627) 2.662 6.749 ( 2.093 0.000 -1.190) 2.407 6.806 ( -0.455 0.000 2.374) 2.417 6.843 ( 2.356 0.000 -0.938) 2.536 6.871 ( -0.509 0.000 1.484) 1.569 6.947 ( 0.350 0.000 -0.495) 0.606 6.956 ( -0.440 0.000 1.165) 1.245 6.967 ( -0.110 0.000 4.875) 4.876 6.973 ( 1.374 0.000 -1.668) 2.161 7.018 ( -0.575 0.000 -0.137) 0.591 7.077 ( 0.981 0.000 -1.557) 1.840 7.113 ( -0.339 0.000 0.121) 0.360 7.150 ( 1.185 0.000 0.589) 1.324 7.297 ( -0.379 0.000 0.196) 0.426 7.397 ( 0.272 0.000 0.681) 0.733 7.414 ( -1.183 0.000 9.952) 10.022 7.539 ( 0.470 0.000 -0.512) 0.695 7.645 ( -1.371 0.000 -0.023) 1.371 7.753 ( 1.508 0.000 0.132) 1.514 7.815 ( 1.900 0.000 -2.032) 2.782 7.818 ( 3.207 0.000 0.222) 3.215 7.911 ( -0.753 0.000 -1.162) 1.385 7.970 ( -0.467 0.000 -0.843) 0.964 8.014 ( 1.531 0.000 0.037) 1.531 8.082 ( 0.097 0.000 0.473) 0.483 8.209 ( 0.241 0.000 -1.363) 1.384 8.239 ( -1.574 0.000 1.228) 1.997 8.367 ( -0.171 0.000 -3.450) 3.454 8.372 ( -0.900 0.000 0.968) 1.322 8.424 ( -0.796 0.000 -0.192) 0.818 8.506 ( -1.320 0.000 0.323) 1.359 8.572 ( -2.039 0.000 0.738) 2.168 8.612 ( -0.862 0.000 1.684) 1.892 8.651 ( 1.945 0.000 -2.676) 3.308 8.685 ( 1.009 0.000 -1.637) 1.923 8.827 ( 1.288 0.000 1.032) 1.650 8.830 ( 2.054 0.000 -11.868) 12.044 ======================= Grid point 2 (3/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 17.459 0.000 -4.539) 18.039 0.965 ( -8.563 0.000 -6.299) 10.631 1.034 ( 20.850 0.000 -0.514) 20.856 1.396 ( -5.694 0.000 -0.558) 5.721 1.430 ( 10.590 0.000 6.080) 12.211 1.594 ( -8.399 0.000 6.008) 10.326 1.651 ( -7.801 0.000 1.294) 7.908 1.657 ( -5.182 0.000 -8.244) 9.738 1.762 ( -12.116 0.000 3.018) 12.487 1.779 ( 11.772 0.000 -1.556) 11.874 1.835 ( 1.374 0.000 6.475) 6.619 2.083 ( -6.303 0.000 1.702) 6.529 2.228 ( -0.325 0.000 0.553) 0.642 2.266 ( 2.102 0.000 -0.807) 2.252 2.425 ( -3.358 0.000 1.044) 3.516 2.439 ( -1.620 0.000 -1.600) 2.277 2.446 ( 5.656 0.000 -0.289) 5.664 2.473 ( -4.004 0.000 0.731) 4.070 2.524 ( 1.448 0.000 1.105) 1.822 2.627 ( 6.393 0.000 -0.187) 6.395 2.664 ( -4.823 0.000 -3.339) 5.866 2.692 ( 4.433 0.000 -5.742) 7.254 2.736 ( 3.577 0.000 0.763) 3.657 2.776 ( -4.953 0.000 -2.866) 5.723 2.787 ( -0.511 0.000 4.645) 4.673 2.907 ( -4.175 0.000 0.790) 4.249 2.909 ( 1.121 0.000 -0.334) 1.169 2.932 ( 1.420 0.000 -1.044) 1.763 3.018 ( -2.041 0.000 0.165) 2.048 3.051 ( 1.858 0.000 3.725) 4.162 3.104 ( -1.584 0.000 -1.152) 1.959 3.138 ( 1.551 0.000 -1.149) 1.930 3.195 ( -1.547 0.000 0.377) 1.592 3.243 ( -2.658 0.000 1.646) 3.127 3.256 ( 0.430 0.000 1.140) 1.218 3.279 ( -0.157 0.000 2.412) 2.417 3.303 ( -3.507 0.000 -4.941) 6.059 3.439 ( 0.554 0.000 -2.254) 2.321 3.516 ( -0.311 0.000 2.181) 2.203 3.561 ( 0.017 0.000 0.456) 0.456 3.583 ( 1.931 0.000 1.146) 2.246 3.587 ( -3.002 0.000 -0.694) 3.081 3.644 ( -0.449 0.000 -1.226) 1.305 3.708 ( 2.257 0.000 -1.478) 2.697 3.724 ( -1.034 0.000 -1.331) 1.686 3.799 ( 5.618 0.000 0.542) 5.644 3.870 ( -2.703 0.000 2.052) 3.394 3.882 ( 4.455 0.000 1.077) 4.583 3.895 ( 2.339 0.000 -0.456) 2.383 3.932 ( 1.439 0.000 -1.146) 1.840 3.974 ( 3.031 0.000 7.023) 7.649 4.013 ( 2.296 0.000 -1.093) 2.543 4.038 ( -2.539 0.000 -0.350) 2.563 4.051 ( -0.125 0.000 0.097) 0.159 4.059 ( -0.164 0.000 -0.413) 0.445 4.081 ( 0.549 0.000 -3.073) 3.122 4.183 ( -0.871 0.000 0.820) 1.196 4.218 ( -0.194 0.000 2.371) 2.379 4.233 ( 0.746 0.000 0.442) 0.867 4.255 ( 0.614 0.000 1.105) 1.265 4.257 ( 0.824 0.000 -1.805) 1.984 4.297 ( 0.982 0.000 -0.767) 1.246 4.337 ( 0.985 0.000 -0.674) 1.194 4.382 ( 2.501 0.000 -1.091) 2.729 4.418 ( 1.580 0.000 -0.199) 1.592 4.419 ( -4.371 0.000 -3.146) 5.385 4.495 ( -3.542 0.000 -1.022) 3.687 4.525 ( 0.694 0.000 -0.053) 0.696 4.542 ( 1.170 0.000 -1.468) 1.877 4.633 ( -1.385 0.000 -0.850) 1.625 4.643 ( -4.651 0.000 4.776) 6.667 4.664 ( 2.006 0.000 -0.090) 2.008 4.726 ( -1.018 0.000 0.443) 1.110 4.796 ( 0.221 0.000 -0.894) 0.921 4.822 ( 2.054 0.000 -0.639) 2.151 4.871 ( 4.389 0.000 -1.571) 4.661 4.899 ( -1.872 0.000 -1.307) 2.283 4.939 ( -0.287 0.000 5.548) 5.556 4.966 ( -2.516 0.000 -0.013) 2.516 5.009 ( -2.350 0.000 -2.739) 3.609 5.061 ( 2.087 0.000 0.492) 2.144 5.124 ( 0.937 0.000 0.121) 0.945 5.218 ( -2.698 0.000 -2.271) 3.527 5.232 ( 0.560 0.000 1.739) 1.827 5.266 ( 1.577 0.000 -0.508) 1.657 5.378 ( -3.910 0.000 2.043) 4.411 5.485 ( 1.751 0.000 0.675) 1.876 5.600 ( 1.306 0.000 0.281) 1.336 5.717 ( 0.881 0.000 1.846) 2.045 5.743 ( 2.081 0.000 -1.698) 2.685 5.771 ( 0.012 0.000 -0.243) 0.243 5.824 ( 1.261 0.000 2.792) 3.063 5.856 ( 2.152 0.000 1.182) 2.455 5.890 ( -2.738 0.000 -1.921) 3.344 5.923 ( -0.622 0.000 -2.599) 2.673 5.961 ( 0.645 0.000 -1.164) 1.331 5.971 ( -0.782 0.000 0.445) 0.899 5.981 ( 0.108 0.000 -1.778) 1.781 6.012 ( -1.749 0.000 2.433) 2.997 6.039 ( -3.389 0.000 -0.513) 3.427 6.198 ( 0.165 0.000 0.187) 0.250 6.269 ( 0.485 0.000 -0.991) 1.103 6.373 ( -1.967 0.000 1.669) 2.580 6.410 ( -1.574 0.000 0.609) 1.687 6.492 ( 2.199 0.000 -2.489) 3.321 6.529 ( -1.341 0.000 -2.246) 2.616 6.604 ( -1.385 0.000 1.104) 1.771 6.651 ( -0.981 0.000 -0.858) 1.303 6.732 ( -1.415 0.000 0.673) 1.567 6.818 ( 0.757 0.000 -0.742) 1.061 6.873 ( 0.578 0.000 -1.251) 1.378 6.906 ( 2.050 0.000 1.631) 2.619 6.941 ( -0.444 0.000 1.534) 1.597 6.970 ( 0.848 0.000 1.664) 1.868 6.979 ( 0.782 0.000 -0.309) 0.841 7.006 ( -0.505 0.000 0.492) 0.706 7.012 ( 2.318 0.000 0.109) 2.321 7.085 ( -1.990 0.000 -0.720) 2.116 7.093 ( 0.418 0.000 -0.426) 0.597 7.160 ( -0.211 0.000 -0.488) 0.532 7.291 ( -0.128 0.000 0.052) 0.138 7.399 ( -0.616 0.000 2.401) 2.479 7.407 ( 0.413 0.000 0.540) 0.680 7.560 ( 1.670 0.000 -0.554) 1.760 7.605 ( -2.270 0.000 0.263) 2.285 7.786 ( 1.099 0.000 0.545) 1.227 7.847 ( 0.909 0.000 -1.204) 1.509 7.884 ( 1.317 0.000 1.318) 1.863 7.905 ( 1.021 0.000 -2.188) 2.414 7.960 ( -0.271 0.000 -0.152) 0.311 8.046 ( 1.157 0.000 -0.383) 1.219 8.085 ( 0.081 0.000 0.389) 0.398 8.194 ( -2.268 0.000 1.417) 2.674 8.210 ( 0.015 0.000 -1.016) 1.016 8.348 ( -1.114 0.000 1.142) 1.595 8.361 ( -0.168 0.000 -0.276) 0.323 8.409 ( -0.452 0.000 -0.160) 0.479 8.464 ( -1.159 0.000 -0.712) 1.360 8.544 ( -0.432 0.000 0.182) 0.469 8.600 ( -0.324 0.000 0.325) 0.458 8.704 ( 0.595 0.000 -0.646) 0.879 8.735 ( 4.284 0.000 -2.158) 4.796 8.818 ( -2.033 0.000 1.686) 2.642 8.857 ( 0.853 0.000 -2.151) 2.314 ======================= Grid point 5 (4/32) ======================= q-point: ( 0.00 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 24.303 0.000) 24.303 0.553 ( 0.000 27.456 0.000) 27.456 0.801 ( 0.000 39.235 0.000) 39.235 1.503 ( 0.000 4.846 0.000) 4.846 1.525 ( 0.000 6.329 0.000) 6.329 1.610 ( 0.000 1.853 0.000) 1.853 1.625 ( 0.000 4.802 0.000) 4.802 1.929 ( 0.000 0.112 0.000) 0.112 1.995 ( 0.000 -0.418 0.000) 0.418 2.025 ( 0.000 1.341 0.000) 1.341 2.039 ( 0.000 -1.677 0.000) 1.677 2.111 ( 0.000 -2.321 0.000) 2.321 2.189 ( 0.000 0.677 0.000) 0.677 2.238 ( 0.000 -0.113 0.000) 0.113 2.262 ( 0.000 1.523 0.000) 1.523 2.347 ( 0.000 -3.767 0.000) 3.767 2.365 ( 0.000 -6.529 0.000) 6.529 2.440 ( 0.000 -1.042 0.000) 1.042 2.516 ( 0.000 -2.419 0.000) 2.419 2.532 ( 0.000 -2.427 0.000) 2.427 2.635 ( 0.000 2.340 0.000) 2.340 2.698 ( 0.000 -4.289 0.000) 4.289 2.743 ( 0.000 -4.774 0.000) 4.774 2.798 ( 0.000 -3.620 0.000) 3.620 2.874 ( 0.000 -3.389 0.000) 3.389 2.923 ( 0.000 -1.584 0.000) 1.584 2.960 ( 0.000 -2.472 0.000) 2.472 3.020 ( 0.000 0.931 0.000) 0.931 3.050 ( 0.000 0.960 0.000) 0.960 3.064 ( 0.000 -3.472 0.000) 3.472 3.116 ( 0.000 -1.207 0.000) 1.207 3.155 ( 0.000 -4.017 0.000) 4.017 3.193 ( 0.000 -0.990 0.000) 0.990 3.233 ( 0.000 -1.225 0.000) 1.225 3.305 ( 0.000 1.830 0.000) 1.830 3.315 ( 0.000 -1.908 0.000) 1.908 3.340 ( 0.000 -1.655 0.000) 1.655 3.394 ( 0.000 -4.641 0.000) 4.641 3.448 ( 0.000 -1.767 0.000) 1.767 3.512 ( 0.000 -1.457 0.000) 1.457 3.531 ( 0.000 0.013 0.000) 0.013 3.564 ( 0.000 -3.863 0.000) 3.863 3.618 ( 0.000 -4.874 0.000) 4.874 3.661 ( 0.000 3.983 0.000) 3.983 3.729 ( 0.000 -0.179 0.000) 0.179 3.733 ( 0.000 -6.589 0.000) 6.589 3.778 ( 0.000 -0.938 0.000) 0.938 3.791 ( 0.000 1.700 0.000) 1.700 3.887 ( 0.000 4.135 0.000) 4.135 3.916 ( 0.000 0.450 0.000) 0.450 3.929 ( 0.000 0.112 0.000) 0.112 3.971 ( 0.000 -4.352 0.000) 4.352 3.985 ( 0.000 1.912 0.000) 1.912 4.010 ( 0.000 0.236 0.000) 0.236 4.038 ( 0.000 -0.054 0.000) 0.054 4.039 ( 0.000 -0.418 0.000) 0.418 4.122 ( 0.000 0.574 0.000) 0.574 4.134 ( 0.000 -4.778 0.000) 4.778 4.164 ( 0.000 0.496 0.000) 0.496 4.246 ( 0.000 -1.467 0.000) 1.467 4.255 ( 0.000 -3.308 0.000) 3.308 4.260 ( 0.000 -2.237 0.000) 2.237 4.285 ( 0.000 -0.398 0.000) 0.398 4.299 ( 0.000 2.447 0.000) 2.447 4.312 ( 0.000 -2.423 0.000) 2.423 4.376 ( 0.000 0.383 0.000) 0.383 4.382 ( 0.000 -3.729 0.000) 3.729 4.437 ( 0.000 -2.436 0.000) 2.436 4.518 ( 0.000 1.467 0.000) 1.467 4.527 ( 0.000 -2.848 0.000) 2.848 4.644 ( 0.000 -3.087 0.000) 3.087 4.649 ( 0.000 -3.349 0.000) 3.349 4.734 ( 0.000 -1.745 0.000) 1.745 4.755 ( 0.000 1.527 0.000) 1.527 4.841 ( 0.000 0.438 0.000) 0.438 4.856 ( 0.000 -0.546 0.000) 0.546 4.927 ( 0.000 -2.987 0.000) 2.987 5.019 ( 0.000 1.072 0.000) 1.072 5.030 ( 0.000 0.717 0.000) 0.717 5.054 ( 0.000 -0.135 0.000) 0.135 5.082 ( 0.000 -1.243 0.000) 1.243 5.157 ( 0.000 2.231 0.000) 2.231 5.260 ( 0.000 -1.585 0.000) 1.585 5.265 ( 0.000 -2.526 0.000) 2.526 5.349 ( 0.000 9.103 0.000) 9.103 5.495 ( 0.000 7.329 0.000) 7.329 5.587 ( 0.000 4.189 0.000) 4.189 5.624 ( 0.000 -2.440 0.000) 2.440 5.733 ( 0.000 6.973 0.000) 6.973 5.748 ( 0.000 -7.067 0.000) 7.067 5.768 ( 0.000 4.598 0.000) 4.598 5.806 ( 0.000 -9.271 0.000) 9.271 5.833 ( 0.000 5.353 0.000) 5.353 5.963 ( 0.000 1.073 0.000) 1.073 5.968 ( 0.000 9.305 0.000) 9.305 6.019 ( 0.000 3.612 0.000) 3.612 6.092 ( 0.000 4.509 0.000) 4.509 6.093 ( 0.000 5.579 0.000) 5.579 6.125 ( 0.000 2.513 0.000) 2.513 6.184 ( 0.000 3.457 0.000) 3.457 6.230 ( 0.000 3.420 0.000) 3.420 6.325 ( 0.000 2.632 0.000) 2.632 6.409 ( 0.000 -0.196 0.000) 0.196 6.484 ( 0.000 0.905 0.000) 0.905 6.544 ( 0.000 -1.492 0.000) 1.492 6.576 ( 0.000 0.855 0.000) 0.855 6.652 ( 0.000 -1.527 0.000) 1.527 6.698 ( 0.000 0.306 0.000) 0.306 6.783 ( 0.000 -0.138 0.000) 0.138 6.808 ( 0.000 -0.051 0.000) 0.051 6.814 ( 0.000 0.607 0.000) 0.607 6.900 ( 0.000 -3.086 0.000) 3.086 6.912 ( 0.000 -1.528 0.000) 1.528 6.938 ( 0.000 0.299 0.000) 0.299 6.947 ( 0.000 -0.733 0.000) 0.733 7.037 ( 0.000 1.038 0.000) 1.038 7.076 ( 0.000 1.295 0.000) 1.295 7.095 ( 0.000 -0.358 0.000) 0.358 7.120 ( 0.000 0.244 0.000) 0.244 7.133 ( 0.000 -0.554 0.000) 0.554 7.202 ( 0.000 1.511 0.000) 1.511 7.303 ( 0.000 0.146 0.000) 0.146 7.401 ( 0.000 0.968 0.000) 0.968 7.554 ( 0.000 0.013 0.000) 0.013 7.656 ( 0.000 0.658 0.000) 0.658 7.744 ( 0.000 1.072 0.000) 1.072 7.747 ( 0.000 -2.269 0.000) 2.269 7.766 ( 0.000 3.135 0.000) 3.135 7.928 ( 0.000 0.404 0.000) 0.404 7.975 ( 0.000 -0.380 0.000) 0.380 7.985 ( 0.000 -3.056 0.000) 3.056 8.021 ( 0.000 6.328 0.000) 6.328 8.104 ( 0.000 0.329 0.000) 0.329 8.200 ( 0.000 -0.544 0.000) 0.544 8.304 ( 0.000 -1.872 0.000) 1.872 8.347 ( 0.000 -2.205 0.000) 2.205 8.408 ( 0.000 -2.059 0.000) 2.059 8.469 ( 0.000 2.291 0.000) 2.291 8.486 ( 0.000 -3.005 0.000) 3.005 8.585 ( 0.000 1.775 0.000) 1.775 8.659 ( 0.000 0.219 0.000) 0.219 8.675 ( 0.000 -0.235 0.000) 0.235 8.712 ( 0.000 -1.254 0.000) 1.254 8.765 ( 0.000 -1.769 0.000) 1.769 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.20 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 9.576 15.002 -5.663) 18.677 0.753 ( 18.921 14.988 13.720) 27.765 1.246 ( 23.367 26.706 -2.500) 35.573 1.342 ( -11.383 8.568 -8.506) 16.593 1.486 ( -0.782 5.013 -0.110) 5.075 1.590 ( 2.947 1.759 -11.313) 11.822 1.708 ( 0.908 1.117 12.836) 12.916 1.803 ( -8.543 -0.982 5.368) 10.138 1.897 ( -12.695 -2.024 1.855) 12.989 1.947 ( -8.309 -1.231 -3.162) 8.975 2.007 ( -4.969 3.799 1.345) 6.398 2.097 ( 7.737 0.614 2.189) 8.064 2.217 ( -3.840 -1.772 0.026) 4.230 2.268 ( -1.612 -3.416 -0.833) 3.868 2.310 ( 5.224 -1.520 -2.720) 6.083 2.372 ( 1.224 -3.517 -3.134) 4.867 2.409 ( 7.425 0.083 -0.142) 7.427 2.475 ( 5.039 -2.314 -0.168) 5.547 2.490 ( -1.868 -2.318 -1.174) 3.200 2.544 ( -5.026 -1.199 2.409) 5.701 2.605 ( 3.582 1.861 5.375) 6.722 2.705 ( -2.394 -3.812 -1.975) 4.916 2.752 ( -0.442 -1.661 -1.730) 2.439 2.790 ( 0.612 -0.924 1.893) 2.194 2.821 ( -2.400 -3.613 0.662) 4.388 2.868 ( -2.673 -1.915 -0.901) 3.409 2.944 ( -3.299 -0.114 -4.095) 5.260 2.999 ( -2.755 -2.689 -0.197) 3.855 3.024 ( -2.439 -1.844 2.998) 4.282 3.045 ( -0.868 -3.555 -0.911) 3.771 3.089 ( -1.789 -0.195 1.333) 2.240 3.142 ( -1.402 -1.425 -0.697) 2.117 3.169 ( 1.234 -1.491 -0.389) 1.974 3.234 ( -3.245 -2.807 1.505) 4.547 3.248 ( -1.855 -2.907 2.887) 4.497 3.296 ( 2.775 -0.256 0.858) 2.916 3.331 ( -2.370 -2.603 -4.115) 5.415 3.440 ( 1.083 -2.799 -3.459) 4.579 3.473 ( -0.507 -3.840 4.900) 6.245 3.498 ( -1.688 -3.057 2.187) 4.120 3.530 ( 5.156 -0.710 -2.387) 5.726 3.595 ( 4.173 -0.827 -2.648) 5.011 3.620 ( -0.675 -0.777 4.081) 4.209 3.684 ( -0.605 1.781 -0.018) 1.881 3.748 ( -0.697 -1.460 1.090) 1.950 3.773 ( 2.722 -2.196 1.138) 3.678 3.785 ( -0.238 1.501 -3.828) 4.119 3.792 ( 0.392 -0.266 -2.160) 2.212 3.898 ( 2.652 2.322 3.773) 5.163 3.907 ( 2.728 0.181 -1.768) 3.256 3.944 ( 1.173 0.198 2.299) 2.589 3.979 ( 1.177 -1.384 0.871) 2.015 3.987 ( -0.588 0.752 -0.316) 1.005 4.039 ( 1.076 -0.058 0.544) 1.207 4.064 ( 1.031 1.952 -0.134) 2.212 4.116 ( 0.688 -2.869 -1.397) 3.265 4.135 ( 2.923 -2.601 -2.367) 4.573 4.164 ( 0.094 -2.119 1.833) 2.803 4.174 ( 4.353 -1.710 -1.616) 4.948 4.223 ( -1.296 -3.826 -1.494) 4.307 4.250 ( -0.400 1.521 4.167) 4.453 4.282 ( 1.238 -2.417 -1.309) 3.015 4.306 ( 2.015 1.399 -1.677) 2.972 4.325 ( -0.547 -4.471 1.449) 4.732 4.345 ( 1.760 0.791 1.025) 2.185 4.393 ( 4.668 -1.638 -1.669) 5.221 4.469 ( 3.294 -3.326 0.074) 4.682 4.509 ( 5.545 -2.180 -1.285) 6.095 4.539 ( 1.293 -1.121 0.439) 1.767 4.581 ( -0.654 -3.567 -1.388) 3.883 4.613 ( 3.034 0.501 -3.252) 4.476 4.642 ( -0.488 -3.094 -0.521) 3.175 4.698 ( -1.441 -1.199 1.867) 2.646 4.802 ( 2.832 1.905 0.183) 3.418 4.817 ( -4.604 -1.100 1.605) 4.998 4.853 ( 0.573 -1.786 2.654) 3.250 4.910 ( -0.568 -1.719 -0.807) 1.982 4.979 ( -4.441 1.047 1.318) 4.749 5.034 ( 0.520 2.354 -2.125) 3.214 5.054 ( -2.649 1.660 0.269) 3.137 5.061 ( 1.859 2.054 -0.836) 2.894 5.151 ( -1.488 1.509 -0.080) 2.120 5.205 ( 0.603 1.210 -0.139) 1.360 5.280 ( 0.101 0.776 -1.598) 1.779 5.335 ( -2.652 -3.482 -1.409) 4.598 5.492 ( -5.405 5.346 0.751) 7.640 5.536 ( -0.018 5.733 -1.363) 5.893 5.617 ( -6.251 5.467 7.716) 11.336 5.643 ( 0.524 -5.266 -0.299) 5.300 5.741 ( 0.486 -0.685 1.739) 1.931 5.767 ( 0.696 -1.802 -0.913) 2.136 5.837 ( 1.200 1.094 0.993) 1.904 5.853 ( 1.177 0.475 -2.599) 2.892 5.948 ( -1.547 5.648 1.565) 6.061 5.963 ( 0.250 3.759 -0.338) 3.782 5.986 ( -2.210 2.640 -0.094) 3.445 6.044 ( -5.011 4.877 -0.670) 7.025 6.075 ( -0.368 6.842 -1.461) 7.006 6.104 ( -1.172 7.612 -0.492) 7.717 6.148 ( -1.371 4.828 -1.201) 5.160 6.256 ( 1.444 4.379 -0.005) 4.611 6.295 ( -1.656 1.609 1.225) 2.614 6.394 ( -0.641 0.105 1.160) 1.329 6.480 ( -2.011 1.222 0.509) 2.408 6.488 ( -2.050 1.125 -4.834) 5.370 6.586 ( -1.563 1.747 -3.232) 3.993 6.627 ( 0.488 1.021 -0.507) 1.240 6.669 ( -2.306 -1.318 1.092) 2.871 6.756 ( 0.510 0.741 -1.091) 1.414 6.798 ( -0.405 -0.412 -0.084) 0.584 6.844 ( 2.029 -0.644 1.455) 2.578 6.867 ( -1.128 0.043 0.346) 1.180 6.924 ( 1.364 -2.043 -1.364) 2.809 6.940 ( 0.564 -0.441 2.602) 2.699 6.952 ( 0.876 -0.417 -2.118) 2.329 7.007 ( -1.205 0.758 2.546) 2.917 7.041 ( 0.441 1.423 1.110) 1.857 7.072 ( -0.133 0.098 -0.549) 0.574 7.104 ( -0.635 -1.004 -0.070) 1.190 7.158 ( 1.719 0.836 0.153) 1.917 7.293 ( -0.208 -0.476 0.070) 0.524 7.362 ( 1.495 -3.050 7.888) 8.588 7.405 ( 0.044 0.745 0.620) 0.970 7.554 ( 0.517 0.242 -1.845) 1.931 7.682 ( -0.786 2.722 0.735) 2.927 7.761 ( 1.337 0.950 -0.614) 1.751 7.785 ( 2.976 -1.645 0.909) 3.520 7.829 ( 3.248 -0.047 -2.733) 4.245 7.919 ( -0.626 0.649 -1.497) 1.747 7.966 ( 0.003 -1.480 -0.089) 1.482 7.977 ( 0.508 -1.026 0.661) 1.322 8.105 ( 0.109 0.076 -0.330) 0.356 8.171 ( 4.029 -4.300 -3.281) 6.745 8.197 ( -0.902 -1.145 -0.167) 1.467 8.324 ( 1.098 -2.623 0.289) 2.858 8.349 ( 0.463 -1.924 -0.252) 1.995 8.413 ( 0.033 -2.460 -0.655) 2.546 8.480 ( -0.948 -2.750 0.688) 2.989 8.501 ( 1.106 -1.695 1.517) 2.529 8.610 ( 2.327 0.619 -0.700) 2.508 8.632 ( -1.180 0.441 -1.094) 1.668 8.682 ( 1.318 -0.527 -1.381) 1.980 8.734 ( 3.411 -1.091 0.414) 3.605 8.814 ( 1.930 -3.033 -0.620) 3.648 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.40 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 21.020 -1.231 -7.902) 22.490 1.075 ( -4.698 9.786 -2.053) 11.047 1.159 ( 10.068 7.272 6.821) 14.170 1.394 ( -13.200 -0.479 0.868) 13.237 1.530 ( 1.270 7.541 1.443) 7.782 1.539 ( -0.288 0.523 2.083) 2.167 1.678 ( -6.535 2.693 -5.145) 8.743 1.709 ( -1.179 0.027 -0.844) 1.450 1.748 ( -8.784 2.133 1.284) 9.130 1.869 ( 4.646 6.256 3.467) 8.529 1.936 ( 6.063 9.204 -1.581) 11.134 2.070 ( -2.690 -2.659 2.554) 4.564 2.194 ( -0.355 -3.235 5.362) 6.272 2.260 ( -4.199 -2.912 -5.345) 7.394 2.322 ( 0.779 -0.395 -1.822) 2.021 2.408 ( 1.870 -2.056 -2.403) 3.674 2.442 ( -2.076 -1.053 2.504) 3.419 2.511 ( 4.635 1.592 -0.774) 4.961 2.565 ( 1.173 1.326 1.904) 2.600 2.595 ( -2.605 -3.146 -0.586) 4.126 2.625 ( 4.320 -1.038 0.256) 4.450 2.663 ( 2.087 -5.185 1.165) 5.709 2.745 ( -1.448 -2.962 -0.667) 3.363 2.774 ( -2.171 -2.536 -2.183) 3.988 2.789 ( -1.251 2.324 1.034) 2.834 2.867 ( 0.297 0.367 0.270) 0.544 2.913 ( 0.803 -1.612 0.381) 1.840 2.945 ( -0.521 -0.712 -2.153) 2.327 2.985 ( -1.554 -3.994 0.055) 4.286 3.011 ( -2.623 -2.207 -0.844) 3.531 3.037 ( 2.539 -2.201 2.242) 4.039 3.110 ( -2.249 -4.079 1.250) 4.823 3.180 ( -2.021 -1.665 0.693) 2.708 3.219 ( 0.282 -2.137 -0.311) 2.178 3.255 ( 2.369 1.183 0.225) 2.657 3.285 ( -0.115 -0.831 0.804) 1.162 3.333 ( -1.057 2.357 -3.328) 4.213 3.433 ( 1.326 -1.157 -1.644) 2.408 3.472 ( -1.190 -2.954 2.452) 4.019 3.541 ( 2.597 -4.294 0.060) 5.018 3.578 ( -1.593 -0.534 0.473) 1.746 3.603 ( -0.846 1.531 -1.177) 2.108 3.628 ( 2.054 0.098 -0.897) 2.244 3.705 ( 1.092 -0.358 0.144) 1.158 3.722 ( -2.026 -1.079 1.479) 2.731 3.755 ( 2.812 -4.661 -0.954) 5.527 3.804 ( -1.655 -1.154 1.724) 2.654 3.850 ( -0.766 -2.334 0.623) 2.534 3.889 ( 0.043 0.147 -1.408) 1.416 3.978 ( 3.916 0.690 -2.745) 4.832 3.986 ( 2.590 0.605 4.075) 4.866 4.014 ( 2.064 0.346 0.280) 2.111 4.034 ( -1.764 -0.628 -0.029) 1.873 4.073 ( 1.033 1.550 0.669) 1.979 4.076 ( 2.718 -3.157 -0.777) 4.238 4.102 ( 0.742 2.739 0.253) 2.849 4.154 ( -0.408 -3.623 0.796) 3.732 4.165 ( 0.063 -1.038 -0.971) 1.423 4.199 ( -0.025 -0.210 -1.895) 1.907 4.241 ( -1.538 -0.411 2.208) 2.721 4.251 ( -0.361 -2.432 0.594) 2.529 4.279 ( 0.718 0.583 0.151) 0.937 4.333 ( 1.470 -4.019 -1.614) 4.574 4.359 ( 0.763 -2.397 0.005) 2.516 4.382 ( 3.458 2.541 -1.634) 4.592 4.437 ( -1.802 0.444 -1.581) 2.438 4.519 ( 2.638 -1.341 -0.185) 2.965 4.541 ( -2.179 0.503 -0.864) 2.397 4.558 ( -1.001 -3.993 1.133) 4.269 4.590 ( 0.936 0.005 -0.151) 0.948 4.598 ( 1.865 0.361 0.739) 2.038 4.672 ( -3.510 -1.994 0.002) 4.036 4.699 ( -1.360 0.795 0.931) 1.829 4.733 ( 3.471 -2.181 -1.592) 4.397 4.833 ( -0.074 -1.438 -0.482) 1.519 4.845 ( -2.284 -2.315 4.182) 5.298 4.902 ( -1.214 -0.647 0.359) 1.421 4.954 ( 2.813 2.585 -3.140) 4.945 4.999 ( -1.836 2.305 0.837) 3.064 5.045 ( -0.172 1.592 -1.249) 2.031 5.080 ( -0.187 1.432 0.937) 1.721 5.138 ( 0.486 0.935 -1.042) 1.482 5.223 ( -1.773 0.827 -1.351) 2.377 5.254 ( 0.680 1.000 1.626) 2.027 5.301 ( 1.025 -0.625 -3.859) 4.042 5.360 ( -5.043 1.406 3.380) 6.231 5.492 ( -1.738 -0.318 0.346) 1.801 5.621 ( 1.767 2.297 2.344) 3.728 5.698 ( 3.941 -2.986 1.616) 5.202 5.746 ( 0.360 -1.863 -0.515) 1.966 5.786 ( -0.152 -0.946 0.722) 1.199 5.828 ( -0.039 1.874 0.524) 1.946 5.899 ( 2.754 2.200 -2.729) 4.457 5.914 ( -3.289 -0.152 -0.762) 3.380 5.934 ( -0.327 4.337 -1.150) 4.498 5.950 ( -2.685 -0.223 -2.426) 3.626 5.977 ( -1.742 3.668 1.583) 4.359 6.044 ( -1.665 8.642 1.387) 8.910 6.073 ( -0.003 8.120 2.176) 8.407 6.130 ( -0.830 6.005 -1.709) 6.299 6.272 ( -0.053 0.791 -1.234) 1.467 6.278 ( 0.301 5.280 0.817) 5.351 6.375 ( -1.533 0.467 1.200) 2.002 6.408 ( -1.989 0.395 0.476) 2.083 6.497 ( 1.608 0.431 -2.400) 2.921 6.546 ( -1.534 1.849 -1.792) 2.997 6.624 ( -0.992 1.185 1.107) 1.901 6.636 ( -0.525 -0.464 -0.094) 0.707 6.749 ( -0.715 0.939 -0.549) 1.301 6.794 ( 0.240 -2.020 -0.609) 2.124 6.884 ( 1.324 -1.472 2.312) 3.044 6.887 ( 1.080 0.679 -1.605) 2.050 6.945 ( 0.696 -0.478 0.794) 1.159 6.951 ( 0.379 -1.031 -0.085) 1.102 6.984 ( 1.415 0.888 0.720) 1.819 7.014 ( 1.405 1.020 1.957) 2.616 7.042 ( -0.161 1.800 0.067) 1.809 7.072 ( -0.722 -1.643 -0.133) 1.799 7.081 ( -0.856 -0.599 -0.595) 1.202 7.170 ( -0.295 0.706 -0.897) 1.179 7.288 ( -0.190 -0.266 0.041) 0.329 7.373 ( -0.090 -1.597 2.223) 2.738 7.409 ( 0.178 0.057 0.451) 0.488 7.571 ( 0.943 -0.170 -1.500) 1.780 7.654 ( -1.339 4.516 1.100) 4.837 7.789 ( 0.951 0.402 0.138) 1.042 7.845 ( 1.970 -1.012 -0.008) 2.215 7.867 ( 0.298 -0.539 -0.035) 0.617 7.914 ( 0.760 0.849 -2.239) 2.513 7.962 ( -0.260 -0.017 0.459) 0.528 7.997 ( 0.722 -2.971 0.225) 3.065 8.112 ( 0.781 -1.271 -0.610) 1.612 8.152 ( -2.650 -0.695 0.879) 2.877 8.198 ( 0.224 -2.482 -0.594) 2.562 8.334 ( 0.192 -1.672 0.628) 1.796 8.355 ( -0.075 -0.231 0.080) 0.256 8.410 ( -0.198 0.033 0.019) 0.202 8.446 ( -0.898 -1.732 -0.874) 2.138 8.513 ( 0.090 -2.398 0.608) 2.475 8.608 ( -0.596 0.551 -0.241) 0.847 8.656 ( 1.322 -0.995 -0.557) 1.745 8.742 ( 3.203 -1.065 -1.644) 3.754 8.784 ( 0.047 -2.267 1.684) 2.825 8.831 ( 0.279 -2.468 -0.890) 2.638 ======================= Grid point 10 (7/32) ======================= q-point: ( 0.00 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.000 23.001 0.000) 23.001 1.062 ( 0.000 24.048 0.000) 24.048 1.477 ( 0.000 26.707 0.000) 26.707 1.638 ( 0.000 8.009 0.000) 8.009 1.643 ( 0.000 3.999 0.000) 3.999 1.711 ( 0.000 9.256 0.000) 9.256 1.725 ( 0.000 5.049 0.000) 5.049 1.901 ( 0.000 -4.033 0.000) 4.033 1.974 ( 0.000 -4.014 0.000) 4.014 1.975 ( 0.000 -2.326 0.000) 2.326 2.048 ( 0.000 0.001 0.000) 0.001 2.055 ( 0.000 -1.417 0.000) 1.417 2.167 ( 0.000 -4.194 0.000) 4.194 2.192 ( 0.000 -1.586 0.000) 1.586 2.231 ( 0.000 -5.680 0.000) 5.680 2.330 ( 0.000 1.338 0.000) 1.338 2.349 ( 0.000 4.867 0.000) 4.867 2.416 ( 0.000 -1.621 0.000) 1.621 2.451 ( 0.000 -3.286 0.000) 3.286 2.484 ( 0.000 -1.750 0.000) 1.750 2.597 ( 0.000 -6.023 0.000) 6.023 2.649 ( 0.000 -4.384 0.000) 4.384 2.656 ( 0.000 0.456 0.000) 0.456 2.711 ( 0.000 -4.181 0.000) 4.181 2.800 ( 0.000 -3.230 0.000) 3.230 2.869 ( 0.000 -3.352 0.000) 3.352 2.934 ( 0.000 -0.297 0.000) 0.297 2.948 ( 0.000 -5.977 0.000) 5.977 3.037 ( 0.000 -4.510 0.000) 4.510 3.046 ( 0.000 -0.764 0.000) 0.764 3.089 ( 0.000 1.686 0.000) 1.686 3.096 ( 0.000 -0.034 0.000) 0.034 3.162 ( 0.000 -3.343 0.000) 3.343 3.179 ( 0.000 -5.825 0.000) 5.825 3.245 ( 0.000 -2.757 0.000) 2.757 3.279 ( 0.000 -1.744 0.000) 1.744 3.341 ( 0.000 0.817 0.000) 0.817 3.360 ( 0.000 -1.572 0.000) 1.572 3.421 ( 0.000 -0.322 0.000) 0.322 3.481 ( 0.000 -1.680 0.000) 1.680 3.486 ( 0.000 -2.053 0.000) 2.053 3.511 ( 0.000 -1.853 0.000) 1.853 3.554 ( 0.000 -1.843 0.000) 1.843 3.672 ( 0.000 0.678 0.000) 0.678 3.704 ( 0.000 -0.134 0.000) 0.134 3.747 ( 0.000 1.267 0.000) 1.267 3.767 ( 0.000 0.045 0.000) 0.045 3.789 ( 0.000 -2.600 0.000) 2.600 3.873 ( 0.000 -5.488 0.000) 5.488 3.877 ( 0.000 -2.517 0.000) 2.517 3.909 ( 0.000 -1.506 0.000) 1.506 3.926 ( 0.000 -0.311 0.000) 0.311 3.968 ( 0.000 -1.878 0.000) 1.878 4.020 ( 0.000 -5.634 0.000) 5.634 4.038 ( 0.000 0.069 0.000) 0.069 4.049 ( 0.000 0.557 0.000) 0.557 4.062 ( 0.000 2.934 0.000) 2.934 4.134 ( 0.000 -0.323 0.000) 0.323 4.168 ( 0.000 -2.480 0.000) 2.480 4.193 ( 0.000 -1.144 0.000) 1.144 4.198 ( 0.000 -3.028 0.000) 3.028 4.228 ( 0.000 -1.622 0.000) 1.622 4.264 ( 0.000 1.136 0.000) 1.136 4.291 ( 0.000 -1.359 0.000) 1.359 4.291 ( 0.000 2.180 0.000) 2.180 4.354 ( 0.000 -1.370 0.000) 1.370 4.376 ( 0.000 2.058 0.000) 2.058 4.430 ( 0.000 0.041 0.000) 0.041 4.478 ( 0.000 -2.639 0.000) 2.639 4.548 ( 0.000 3.129 0.000) 3.129 4.600 ( 0.000 -0.893 0.000) 0.893 4.671 ( 0.000 3.259 0.000) 3.259 4.696 ( 0.000 -3.547 0.000) 3.547 4.776 ( 0.000 1.571 0.000) 1.571 4.847 ( 0.000 -3.728 0.000) 3.728 4.854 ( 0.000 -0.576 0.000) 0.576 4.893 ( 0.000 2.922 0.000) 2.922 4.919 ( 0.000 -8.478 0.000) 8.478 5.018 ( 0.000 -2.427 0.000) 2.427 5.059 ( 0.000 -1.554 0.000) 1.554 5.079 ( 0.000 0.751 0.000) 0.751 5.153 ( 0.000 -5.369 0.000) 5.369 5.187 ( 0.000 -1.204 0.000) 1.204 5.248 ( 0.000 0.797 0.000) 0.797 5.406 ( 0.000 -3.629 0.000) 3.629 5.551 ( 0.000 -7.137 0.000) 7.137 5.643 ( 0.000 5.621 0.000) 5.621 5.668 ( 0.000 8.451 0.000) 8.451 5.712 ( 0.000 1.743 0.000) 1.743 5.731 ( 0.000 4.604 0.000) 4.604 5.821 ( 0.000 2.294 0.000) 2.294 5.918 ( 0.000 8.133 0.000) 8.133 5.964 ( 0.000 6.815 0.000) 6.815 6.018 ( 0.000 3.629 0.000) 3.629 6.082 ( 0.000 2.580 0.000) 2.580 6.096 ( 0.000 0.068 0.000) 0.068 6.176 ( 0.000 6.859 0.000) 6.859 6.183 ( 0.000 3.909 0.000) 3.909 6.248 ( 0.000 7.197 0.000) 7.197 6.283 ( 0.000 2.323 0.000) 2.323 6.293 ( 0.000 6.807 0.000) 6.807 6.335 ( 0.000 -1.401 0.000) 1.401 6.463 ( 0.000 -3.262 0.000) 3.262 6.481 ( 0.000 7.980 0.000) 7.980 6.542 ( 0.000 0.694 0.000) 0.694 6.586 ( 0.000 0.322 0.000) 0.322 6.603 ( 0.000 -3.278 0.000) 3.278 6.717 ( 0.000 1.578 0.000) 1.578 6.779 ( 0.000 -0.633 0.000) 0.633 6.801 ( 0.000 -0.915 0.000) 0.915 6.814 ( 0.000 -0.864 0.000) 0.864 6.849 ( 0.000 -0.929 0.000) 0.929 6.864 ( 0.000 -2.953 0.000) 2.953 6.935 ( 0.000 -0.171 0.000) 0.171 6.964 ( 0.000 1.809 0.000) 1.809 7.039 ( 0.000 -4.210 0.000) 4.210 7.058 ( 0.000 0.926 0.000) 0.926 7.073 ( 0.000 -1.879 0.000) 1.879 7.115 ( 0.000 -0.826 0.000) 0.826 7.131 ( 0.000 -0.235 0.000) 0.235 7.233 ( 0.000 1.318 0.000) 1.318 7.306 ( 0.000 -0.140 0.000) 0.140 7.441 ( 0.000 3.000 0.000) 3.000 7.554 ( 0.000 -0.080 0.000) 0.080 7.688 ( 0.000 2.038 0.000) 2.038 7.732 ( 0.000 1.784 0.000) 1.784 7.780 ( 0.000 2.468 0.000) 2.468 7.830 ( 0.000 3.210 0.000) 3.210 7.914 ( 0.000 -3.242 0.000) 3.242 7.939 ( 0.000 -0.289 0.000) 0.289 7.956 ( 0.000 -1.550 0.000) 1.550 8.044 ( 0.000 -5.702 0.000) 5.702 8.140 ( 0.000 4.537 0.000) 4.537 8.195 ( 0.000 -0.165 0.000) 0.165 8.272 ( 0.000 -2.133 0.000) 2.133 8.334 ( 0.000 1.469 0.000) 1.469 8.364 ( 0.000 -3.091 0.000) 3.091 8.412 ( 0.000 -2.989 0.000) 2.989 8.519 ( 0.000 2.944 0.000) 2.944 8.620 ( 0.000 1.161 0.000) 1.161 8.659 ( 0.000 -0.577 0.000) 0.577 8.666 ( 0.000 0.768 0.000) 0.768 8.706 ( 0.000 0.158 0.000) 0.158 8.731 ( 0.000 -1.609 0.000) 1.609 ======================= Grid point 11 (8/32) ======================= q-point: ( 0.20 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -6.022 23.176 -0.051) 23.946 1.091 ( 10.982 18.404 8.044) 22.891 1.514 ( -9.542 7.965 -0.158) 12.431 1.583 ( -2.180 5.147 -9.763) 11.250 1.634 ( -5.942 2.256 -0.622) 6.386 1.664 ( 3.043 5.367 1.969) 6.476 1.772 ( -7.803 3.293 2.568) 8.850 1.821 ( 3.490 7.190 4.995) 9.425 1.857 ( -1.963 1.873 -2.341) 3.584 1.963 ( 0.220 3.610 -4.897) 6.088 2.050 ( -0.766 -2.207 4.378) 4.962 2.129 ( -0.403 3.295 -0.361) 3.339 2.184 ( -1.779 -2.284 0.946) 3.046 2.202 ( 2.082 -1.413 -2.066) 3.256 2.260 ( 3.385 -3.271 -3.961) 6.152 2.326 ( 0.716 -0.466 -3.916) 4.008 2.407 ( 5.177 -4.296 -0.835) 6.779 2.429 ( 5.432 1.581 3.192) 6.496 2.463 ( -0.418 -0.297 0.214) 0.556 2.518 ( -3.898 -1.083 1.546) 4.331 2.590 ( -1.565 -5.489 3.073) 6.482 2.630 ( -0.359 -0.539 3.945) 3.998 2.679 ( 2.248 -5.537 -1.927) 6.279 2.713 ( 1.409 -3.550 1.361) 4.054 2.766 ( 0.718 -3.373 0.310) 3.463 2.858 ( -3.414 -0.441 1.974) 3.968 2.897 ( 0.083 -3.991 -2.817) 4.886 2.962 ( -3.026 -0.722 1.867) 3.628 2.981 ( -3.592 -2.869 0.627) 4.640 2.996 ( -3.701 -1.047 -3.368) 5.112 3.079 ( -3.749 -4.430 -2.412) 6.285 3.107 ( -0.002 1.011 0.102) 1.016 3.116 ( 1.994 -1.816 1.279) 2.985 3.138 ( -1.591 -5.964 0.281) 6.179 3.220 ( -2.021 -0.569 -0.498) 2.158 3.268 ( 2.363 -2.138 -2.628) 4.131 3.294 ( -0.906 -1.284 2.203) 2.706 3.367 ( 0.635 -3.695 1.419) 4.008 3.409 ( -1.533 -1.742 -1.169) 2.599 3.436 ( 0.205 -2.598 4.664) 5.343 3.524 ( 2.260 -0.819 -1.658) 2.920 3.599 ( 2.056 1.137 1.938) 3.046 3.623 ( 3.038 0.556 0.286) 3.102 3.681 ( 1.526 -1.895 -1.475) 2.845 3.701 ( 1.119 -3.655 -1.704) 4.185 3.746 ( -1.722 -1.445 0.709) 2.357 3.765 ( -2.038 1.401 0.442) 2.513 3.834 ( 2.940 1.178 -0.691) 3.242 3.892 ( 1.504 -2.830 1.803) 3.677 3.916 ( 2.076 -4.451 -1.515) 5.140 3.934 ( 3.486 1.427 1.477) 4.046 3.964 ( 2.174 1.463 -0.861) 2.758 3.988 ( -1.370 -2.523 0.109) 2.873 4.010 ( 3.292 -1.328 -2.676) 4.445 4.042 ( -0.027 -2.115 1.198) 2.431 4.072 ( 3.370 -0.892 -2.112) 4.076 4.090 ( 0.182 -1.355 -0.593) 1.490 4.138 ( 1.692 0.246 -1.032) 1.997 4.184 ( 0.606 1.407 -0.492) 1.609 4.203 ( 0.610 -0.543 3.426) 3.522 4.232 ( 1.325 0.144 0.559) 1.445 4.257 ( 2.033 -1.489 1.398) 2.881 4.298 ( 1.872 -0.548 -1.090) 2.235 4.319 ( 3.423 -0.129 -0.759) 3.508 4.336 ( 3.099 -0.019 0.467) 3.134 4.385 ( 2.662 -0.892 -0.549) 2.860 4.405 ( 2.620 -2.440 1.654) 3.944 4.447 ( 1.742 0.021 1.469) 2.279 4.489 ( -0.508 -1.158 1.170) 1.723 4.572 ( 4.036 -1.146 -3.696) 5.591 4.621 ( -1.107 0.090 -3.678) 3.842 4.633 ( 0.846 0.362 -0.701) 1.157 4.701 ( -2.358 2.449 0.610) 3.454 4.780 ( 1.606 -2.621 2.303) 3.840 4.819 ( -1.622 -1.408 2.788) 3.519 4.854 ( -2.003 2.418 0.982) 3.290 4.878 ( -0.021 -1.748 0.726) 1.893 4.941 ( 2.684 -4.438 -5.382) 7.474 5.043 ( -0.448 -2.753 1.034) 2.975 5.059 ( 0.685 -0.783 -1.670) 1.968 5.073 ( -0.943 -0.450 2.134) 2.376 5.137 ( -1.080 -4.577 -2.550) 5.350 5.201 ( 2.360 0.630 0.419) 2.478 5.273 ( 1.620 1.536 -1.880) 2.918 5.346 ( -6.946 2.238 0.162) 7.300 5.490 ( -0.890 -5.686 -4.826) 7.511 5.547 ( -5.354 -4.219 3.079) 7.479 5.612 ( -1.334 -1.069 3.160) 3.593 5.655 ( -6.081 4.630 -0.681) 7.673 5.774 ( -3.876 8.214 5.967) 10.867 5.855 ( -4.333 5.885 3.121) 7.946 5.888 ( 4.853 5.567 -4.013) 8.405 5.926 ( 0.427 1.925 -0.056) 1.973 5.991 ( -3.248 2.951 0.194) 4.393 6.029 ( -3.450 1.511 -3.127) 4.895 6.088 ( -0.950 3.290 0.252) 3.434 6.134 ( -2.899 5.748 -1.520) 6.615 6.198 ( -1.164 2.925 -0.221) 3.155 6.251 ( 1.183 7.800 0.265) 7.894 6.290 ( -0.909 7.407 2.798) 7.970 6.304 ( -0.832 -0.023 1.982) 2.149 6.326 ( 2.556 2.872 -2.513) 4.593 6.437 ( -1.416 3.463 -2.716) 4.623 6.489 ( -2.367 0.210 0.958) 2.562 6.528 ( 0.577 3.304 0.499) 3.391 6.593 ( -0.312 -2.535 1.528) 2.976 6.604 ( -0.175 -0.575 -2.465) 2.537 6.686 ( -1.501 1.780 -0.582) 2.400 6.758 ( -0.528 -0.686 -1.921) 2.107 6.809 ( 0.074 0.239 2.182) 2.197 6.818 ( -0.237 -1.168 -1.656) 2.040 6.864 ( 0.074 -0.452 0.728) 0.861 6.890 ( 1.956 -0.994 -0.275) 2.211 6.938 ( 0.503 0.239 -1.892) 1.972 6.959 ( 1.078 1.022 1.831) 2.358 7.024 ( -0.618 1.002 -0.878) 1.469 7.036 ( -1.178 -4.143 1.727) 4.641 7.050 ( 0.124 0.707 1.232) 1.426 7.104 ( 0.266 0.397 0.757) 0.895 7.167 ( 1.647 -0.427 -0.028) 1.701 7.278 ( 1.079 -0.615 1.082) 1.647 7.327 ( 1.246 -0.918 4.077) 4.361 7.433 ( -0.794 2.109 -0.163) 2.259 7.546 ( -0.099 -0.875 -2.628) 2.772 7.730 ( 1.069 2.580 -0.062) 2.794 7.759 ( 2.893 -0.398 2.681) 3.964 7.793 ( 0.867 2.170 -1.301) 2.675 7.847 ( 1.958 1.991 -2.596) 3.813 7.920 ( 0.676 -2.591 -1.240) 2.951 7.929 ( -0.772 -0.456 -0.686) 1.129 7.960 ( 0.119 -1.203 1.740) 2.119 8.042 ( -0.188 -5.383 0.210) 5.391 8.148 ( 0.300 0.779 -2.646) 2.774 8.186 ( -1.232 -0.537 0.574) 1.461 8.287 ( 1.658 -1.653 0.425) 2.379 8.328 ( -0.102 -0.363 0.409) 0.556 8.372 ( 0.643 -0.819 0.397) 1.114 8.420 ( 0.331 -2.318 0.460) 2.386 8.524 ( -0.124 2.275 0.869) 2.438 8.624 ( 0.155 0.075 -0.640) 0.663 8.650 ( 0.452 1.609 -1.007) 1.951 8.679 ( 0.581 0.116 -0.182) 0.620 8.721 ( 1.873 -0.505 0.221) 1.953 8.756 ( 1.358 -2.437 -0.148) 2.794 ======================= Grid point 12 (9/32) ======================= q-point: ( 0.40 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 11.822 10.841 -3.376) 16.392 1.252 ( -6.404 5.944 3.926) 9.578 1.308 ( -6.951 9.086 2.370) 11.683 1.434 ( -4.230 3.349 -1.481) 5.595 1.584 ( 5.291 4.846 1.799) 7.397 1.690 ( 1.193 5.621 0.338) 5.757 1.708 ( 2.021 1.955 -2.173) 3.554 1.768 ( -5.032 5.433 -2.210) 7.728 1.795 ( -6.507 2.729 -0.137) 7.058 1.955 ( -4.392 -5.212 3.042) 7.464 1.993 ( -2.837 5.784 1.839) 6.700 2.111 ( 1.984 6.193 -3.713) 7.488 2.177 ( -1.102 -0.503 0.645) 1.373 2.212 ( -1.239 -2.060 0.865) 2.555 2.300 ( 1.685 -2.247 -4.858) 5.612 2.379 ( 0.120 -2.002 -2.284) 3.039 2.421 ( -1.142 -0.452 1.775) 2.159 2.502 ( 4.592 -2.775 -0.495) 5.388 2.515 ( 1.972 -4.105 0.541) 4.585 2.550 ( 4.800 -3.867 3.468) 7.073 2.591 ( 2.489 1.853 0.464) 3.137 2.626 ( 0.233 -4.340 4.850) 6.512 2.682 ( -3.238 1.241 0.486) 3.501 2.723 ( -0.527 -2.210 -3.497) 4.170 2.775 ( -2.961 -6.673 -0.006) 7.300 2.807 ( 0.585 -3.306 0.259) 3.367 2.882 ( -0.793 -2.230 -2.479) 3.428 2.892 ( -1.869 -0.890 1.510) 2.563 2.961 ( 1.186 -0.063 -2.920) 3.153 2.983 ( 0.327 -2.814 1.694) 3.301 2.998 ( -0.843 -2.170 -0.426) 2.366 3.058 ( -2.265 0.868 1.131) 2.676 3.137 ( 0.867 -2.507 0.653) 2.732 3.205 ( 1.929 0.398 2.525) 3.203 3.245 ( 0.633 -0.677 -0.115) 0.934 3.271 ( 3.137 -1.270 -3.078) 4.575 3.327 ( 0.138 -3.991 -0.075) 3.994 3.394 ( 1.329 -1.386 -1.490) 2.431 3.441 ( 2.294 -2.836 -0.943) 3.768 3.448 ( 1.720 -2.649 4.946) 5.869 3.553 ( 1.408 -2.755 -0.734) 3.180 3.590 ( -2.759 0.283 -0.916) 2.921 3.652 ( 0.298 1.083 -1.174) 1.625 3.676 ( -0.868 -2.001 -0.573) 2.256 3.711 ( 1.146 0.015 1.883) 2.204 3.723 ( -1.711 2.753 0.801) 3.339 3.756 ( 0.019 -3.713 -1.158) 3.889 3.846 ( -1.001 -1.676 0.409) 1.994 3.916 ( -0.554 -0.312 -0.279) 0.694 3.919 ( 0.051 -0.906 0.369) 0.980 3.938 ( 0.752 -3.275 0.120) 3.362 3.998 ( -3.290 -2.185 -0.395) 3.969 4.033 ( 3.339 0.499 2.603) 4.263 4.051 ( 2.522 -3.431 -1.480) 4.508 4.079 ( 2.045 1.363 0.832) 2.594 4.106 ( 1.714 -1.662 -0.713) 2.492 4.123 ( 1.210 2.132 -2.374) 3.413 4.161 ( -0.493 0.005 1.585) 1.660 4.210 ( 1.404 1.036 -1.024) 2.023 4.220 ( 0.341 1.557 1.884) 2.468 4.255 ( 1.716 -1.393 -2.300) 3.190 4.288 ( 0.018 1.889 -1.226) 2.253 4.332 ( -0.026 0.207 2.090) 2.100 4.341 ( 0.625 1.216 0.387) 1.421 4.395 ( 2.249 -2.520 -0.017) 3.377 4.446 ( 0.281 -3.383 -0.283) 3.406 4.464 ( 3.215 -2.424 -3.681) 5.455 4.471 ( 0.240 0.139 0.358) 0.453 4.523 ( 3.578 0.551 2.265) 4.270 4.559 ( -2.951 0.136 2.677) 3.986 4.617 ( -2.162 -2.785 -1.402) 3.794 4.673 ( 3.417 1.290 0.033) 3.652 4.711 ( 2.680 1.285 -2.102) 3.641 4.765 ( -2.132 -1.800 -0.331) 2.810 4.772 ( -2.001 3.296 0.727) 3.924 4.845 ( 0.294 -0.007 2.729) 2.745 4.879 ( -0.105 -1.737 -0.611) 1.844 4.980 ( -2.174 0.390 0.436) 2.251 5.025 ( 2.842 -0.710 -4.386) 5.275 5.045 ( -1.024 -4.645 -0.004) 4.757 5.060 ( -0.793 -0.620 0.676) 1.212 5.133 ( 0.248 -1.454 0.028) 1.476 5.229 ( -1.256 0.626 0.437) 1.470 5.263 ( 2.360 0.284 2.194) 3.235 5.312 ( 0.191 2.487 -4.711) 5.330 5.388 ( -5.621 0.179 2.235) 6.052 5.434 ( -5.990 -3.553 -1.442) 7.113 5.606 ( 3.008 -6.130 0.946) 6.894 5.643 ( 2.569 -2.166 -1.356) 3.624 5.728 ( 0.502 3.275 5.053) 6.043 5.817 ( 0.523 3.499 2.638) 4.414 5.872 ( -5.735 1.843 -1.671) 6.251 5.917 ( -0.424 0.371 -1.713) 1.803 5.940 ( -3.241 0.969 -3.069) 4.567 5.948 ( -3.149 2.385 -0.719) 4.015 6.055 ( -0.425 3.645 3.727) 5.231 6.078 ( -1.390 8.554 -0.123) 8.667 6.188 ( 1.292 2.385 -3.398) 4.347 6.250 ( -2.467 2.505 3.485) 4.950 6.295 ( 2.084 6.699 -0.849) 7.067 6.305 ( 0.350 10.812 2.042) 11.008 6.371 ( 0.947 4.119 -3.471) 5.469 6.398 ( -2.119 1.598 0.544) 2.709 6.436 ( -1.065 2.890 1.358) 3.366 6.526 ( -0.579 2.022 -1.377) 2.514 6.572 ( -1.407 0.552 0.031) 1.512 6.614 ( 1.621 -0.984 -0.284) 1.917 6.662 ( -0.963 2.039 -0.036) 2.255 6.762 ( 0.450 0.437 -1.057) 1.229 6.770 ( -1.254 0.058 -1.069) 1.649 6.834 ( 0.595 -2.875 1.265) 3.197 6.892 ( 1.301 -0.799 0.637) 1.655 6.928 ( 1.080 -1.264 0.507) 1.738 6.952 ( 0.702 1.197 -1.750) 2.233 7.005 ( 1.442 -0.938 1.096) 2.040 7.012 ( -0.194 -2.130 0.828) 2.294 7.043 ( 1.509 1.090 0.832) 2.040 7.063 ( 0.307 0.398 0.926) 1.053 7.088 ( -1.383 1.438 0.375) 2.030 7.175 ( -0.598 -0.424 -1.362) 1.547 7.287 ( 0.079 0.412 0.108) 0.433 7.349 ( 0.546 -0.987 1.674) 2.019 7.414 ( -0.669 0.731 0.048) 0.992 7.550 ( 0.414 -1.942 -1.529) 2.506 7.738 ( -0.025 3.647 0.806) 3.735 7.805 ( 0.393 1.268 -0.311) 1.364 7.810 ( 1.333 -1.462 1.548) 2.512 7.876 ( 0.172 0.821 -1.401) 1.633 7.923 ( 1.002 -1.346 -2.258) 2.813 7.940 ( 0.927 -2.227 -0.484) 2.460 7.953 ( -1.067 -0.600 1.799) 2.177 8.039 ( -0.057 -4.249 0.305) 4.261 8.146 ( 0.014 -1.403 -2.021) 2.460 8.156 ( -1.186 -0.760 1.426) 2.004 8.314 ( 0.440 -0.688 0.533) 0.975 8.337 ( 0.613 -1.443 -0.425) 1.624 8.393 ( 1.290 -0.330 -0.591) 1.457 8.416 ( -0.770 -1.088 0.743) 1.526 8.518 ( -0.270 2.247 0.604) 2.342 8.611 ( -0.622 -0.352 -0.441) 0.840 8.667 ( 0.675 1.342 -0.311) 1.534 8.716 ( 2.007 -1.002 -0.731) 2.359 8.746 ( -0.022 -1.438 0.735) 1.615 8.779 ( 0.784 -2.429 -0.230) 2.563 ======================= Grid point 15 (10/32) ======================= q-point: ( 0.00 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.000 19.625 0.000) 19.625 1.481 ( 0.000 18.387 0.000) 18.387 1.674 ( 0.000 -8.482 0.000) 8.482 1.718 ( 0.000 3.741 0.000) 3.741 1.747 ( 0.000 -1.551 0.000) 1.551 1.764 ( 0.000 -3.507 0.000) 3.507 1.851 ( 0.000 -4.585 0.000) 4.585 1.861 ( 0.000 0.662 0.000) 0.662 1.863 ( 0.000 6.111 0.000) 6.111 1.929 ( 0.000 2.412 0.000) 2.412 2.020 ( 0.000 -1.348 0.000) 1.348 2.110 ( 0.000 -4.098 0.000) 4.098 2.115 ( 0.000 -0.995 0.000) 0.995 2.126 ( 0.000 -2.897 0.000) 2.897 2.211 ( 0.000 8.321 0.000) 8.321 2.344 ( 0.000 -4.560 0.000) 4.560 2.384 ( 0.000 3.854 0.000) 3.854 2.416 ( 0.000 -0.255 0.000) 0.255 2.420 ( 0.000 0.570 0.000) 0.570 2.477 ( 0.000 -5.522 0.000) 5.522 2.492 ( 0.000 2.779 0.000) 2.779 2.567 ( 0.000 -4.287 0.000) 4.287 2.661 ( 0.000 -0.058 0.000) 0.058 2.662 ( 0.000 -0.764 0.000) 0.764 2.775 ( 0.000 0.867 0.000) 0.867 2.824 ( 0.000 -2.632 0.000) 2.632 2.865 ( 0.000 -0.093 0.000) 0.093 2.922 ( 0.000 -2.538 0.000) 2.538 2.976 ( 0.000 -1.006 0.000) 1.006 2.997 ( 0.000 -2.783 0.000) 2.783 3.062 ( 0.000 -1.187 0.000) 1.187 3.096 ( 0.000 -2.401 0.000) 2.401 3.130 ( 0.000 1.313 0.000) 1.313 3.137 ( 0.000 1.054 0.000) 1.054 3.214 ( 0.000 -0.427 0.000) 0.427 3.247 ( 0.000 -2.513 0.000) 2.513 3.343 ( 0.000 0.558 0.000) 0.558 3.351 ( 0.000 0.036 0.000) 0.036 3.416 ( 0.000 0.122 0.000) 0.122 3.440 ( 0.000 -2.044 0.000) 2.044 3.482 ( 0.000 0.882 0.000) 0.882 3.495 ( 0.000 -0.199 0.000) 0.199 3.564 ( 0.000 3.446 0.000) 3.446 3.660 ( 0.000 -4.218 0.000) 4.218 3.716 ( 0.000 2.899 0.000) 2.899 3.733 ( 0.000 -1.236 0.000) 1.236 3.757 ( 0.000 -2.792 0.000) 2.792 3.760 ( 0.000 -0.166 0.000) 0.166 3.777 ( 0.000 -1.255 0.000) 1.255 3.815 ( 0.000 -4.925 0.000) 4.925 3.892 ( 0.000 1.797 0.000) 1.797 3.929 ( 0.000 -0.387 0.000) 0.387 3.952 ( 0.000 -0.653 0.000) 0.653 3.952 ( 0.000 0.519 0.000) 0.519 4.049 ( 0.000 2.551 0.000) 2.551 4.056 ( 0.000 -0.371 0.000) 0.371 4.068 ( 0.000 -2.637 0.000) 2.637 4.111 ( 0.000 0.606 0.000) 0.606 4.131 ( 0.000 -0.010 0.000) 0.010 4.175 ( 0.000 -1.389 0.000) 1.389 4.206 ( 0.000 -0.017 0.000) 0.017 4.218 ( 0.000 -7.188 0.000) 7.188 4.259 ( 0.000 -0.195 0.000) 0.195 4.260 ( 0.000 -0.546 0.000) 0.546 4.302 ( 0.000 2.931 0.000) 2.931 4.347 ( 0.000 0.876 0.000) 0.876 4.421 ( 0.000 0.609 0.000) 0.609 4.427 ( 0.000 -0.380 0.000) 0.380 4.472 ( 0.000 2.903 0.000) 2.903 4.556 ( 0.000 -5.330 0.000) 5.330 4.605 ( 0.000 1.805 0.000) 1.805 4.615 ( 0.000 -0.492 0.000) 0.492 4.732 ( 0.000 3.272 0.000) 3.272 4.776 ( 0.000 -1.834 0.000) 1.834 4.789 ( 0.000 -2.665 0.000) 2.665 4.814 ( 0.000 -4.539 0.000) 4.539 4.851 ( 0.000 6.075 0.000) 6.075 4.974 ( 0.000 4.031 0.000) 4.031 4.984 ( 0.000 -2.238 0.000) 2.238 5.010 ( 0.000 -6.195 0.000) 6.195 5.026 ( 0.000 -1.008 0.000) 1.008 5.066 ( 0.000 -2.642 0.000) 2.642 5.199 ( 0.000 2.020 0.000) 2.020 5.252 ( 0.000 -2.170 0.000) 2.170 5.354 ( 0.000 1.212 0.000) 1.212 5.427 ( 0.000 -5.177 0.000) 5.177 5.746 ( 0.000 3.519 0.000) 3.519 5.755 ( 0.000 2.346 0.000) 2.346 5.800 ( 0.000 2.877 0.000) 2.877 5.833 ( 0.000 -0.824 0.000) 0.824 5.861 ( 0.000 8.197 0.000) 8.197 5.994 ( 0.000 -3.890 0.000) 3.890 6.072 ( 0.000 5.473 0.000) 5.473 6.076 ( 0.000 1.977 0.000) 1.977 6.089 ( 0.000 1.007 0.000) 1.007 6.128 ( 0.000 1.154 0.000) 1.154 6.214 ( 0.000 0.332 0.000) 0.332 6.245 ( 0.000 -1.145 0.000) 1.145 6.285 ( 0.000 0.971 0.000) 0.971 6.321 ( 0.000 -0.346 0.000) 0.346 6.410 ( 0.000 4.718 0.000) 4.718 6.413 ( 0.000 0.216 0.000) 0.216 6.424 ( 0.000 6.307 0.000) 6.307 6.521 ( 0.000 -2.972 0.000) 2.972 6.541 ( 0.000 -1.657 0.000) 1.657 6.573 ( 0.000 -2.304 0.000) 2.304 6.659 ( 0.000 7.927 0.000) 7.927 6.738 ( 0.000 -1.050 0.000) 1.050 6.771 ( 0.000 1.085 0.000) 1.085 6.779 ( 0.000 0.239 0.000) 0.239 6.801 ( 0.000 -0.551 0.000) 0.551 6.821 ( 0.000 -1.620 0.000) 1.620 6.853 ( 0.000 1.074 0.000) 1.074 6.929 ( 0.000 -6.407 0.000) 6.407 6.951 ( 0.000 1.837 0.000) 1.837 6.988 ( 0.000 -0.601 0.000) 0.601 7.040 ( 0.000 -0.051 0.000) 0.051 7.063 ( 0.000 -0.871 0.000) 0.871 7.099 ( 0.000 -0.064 0.000) 0.064 7.115 ( 0.000 -1.177 0.000) 1.177 7.259 ( 0.000 1.468 0.000) 1.468 7.289 ( 0.000 -1.423 0.000) 1.423 7.502 ( 0.000 2.759 0.000) 2.759 7.543 ( 0.000 -1.324 0.000) 1.324 7.745 ( 0.000 4.115 0.000) 4.115 7.803 ( 0.000 4.503 0.000) 4.503 7.822 ( 0.000 -0.808 0.000) 0.808 7.850 ( 0.000 -1.067 0.000) 1.067 7.880 ( 0.000 0.925 0.000) 0.925 7.911 ( 0.000 -4.482 0.000) 4.482 7.926 ( 0.000 -0.532 0.000) 0.532 7.946 ( 0.000 -1.929 0.000) 1.929 8.182 ( 0.000 0.132 0.000) 0.132 8.184 ( 0.000 -0.740 0.000) 0.740 8.251 ( 0.000 0.637 0.000) 0.637 8.289 ( 0.000 -3.232 0.000) 3.232 8.372 ( 0.000 1.680 0.000) 1.680 8.391 ( 0.000 -0.394 0.000) 0.394 8.581 ( 0.000 3.051 0.000) 3.051 8.623 ( 0.000 -0.935 0.000) 0.935 8.665 ( 0.000 0.816 0.000) 0.816 8.676 ( 0.000 -0.192 0.000) 0.192 8.705 ( 0.000 -0.191 0.000) 0.191 8.707 ( 0.000 -0.551 0.000) 0.551 ======================= Grid point 16 (11/32) ======================= q-point: ( 0.20 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -9.784 16.606 0.450) 19.279 1.434 ( 3.358 15.163 2.584) 15.744 1.532 ( -12.210 -7.672 3.345) 14.803 1.610 ( -4.297 -1.645 -2.527) 5.249 1.681 ( -4.912 2.294 -0.109) 5.422 1.707 ( -1.522 1.336 -1.568) 2.561 1.791 ( -1.229 0.911 2.462) 2.898 1.858 ( -3.156 -3.736 -1.247) 5.047 1.955 ( -0.159 5.058 2.414) 5.607 2.010 ( -0.704 0.998 3.671) 3.869 2.070 ( 5.288 3.835 -5.503) 8.541 2.117 ( 1.071 -3.691 -1.413) 4.095 2.126 ( 0.325 -2.749 1.084) 2.973 2.183 ( 2.456 -2.862 -4.345) 5.753 2.300 ( 4.090 4.269 -3.849) 7.055 2.327 ( -1.690 -0.544 -3.106) 3.578 2.346 ( 5.084 1.006 1.720) 5.461 2.416 ( 0.435 -2.916 3.231) 4.374 2.476 ( 0.118 0.834 -1.450) 1.677 2.502 ( 3.897 -1.656 -2.740) 5.044 2.552 ( 1.191 1.696 3.390) 3.973 2.574 ( -1.302 -2.669 4.304) 5.230 2.632 ( -2.157 0.073 2.988) 3.686 2.663 ( -1.313 -2.109 0.680) 2.576 2.723 ( 0.853 0.837 1.762) 2.129 2.802 ( -1.602 -5.224 2.516) 6.016 2.869 ( -0.556 1.783 -1.491) 2.389 2.930 ( -2.187 -2.420 -4.158) 5.285 2.947 ( -1.283 -1.970 0.669) 2.444 2.956 ( -3.722 -1.457 1.135) 4.155 3.026 ( 0.151 -1.761 -1.022) 2.042 3.032 ( -1.743 -1.256 -2.445) 3.255 3.126 ( -0.033 1.924 1.254) 2.297 3.146 ( 0.310 0.832 -1.943) 2.136 3.203 ( -0.869 -0.640 -2.824) 3.023 3.226 ( 0.954 -2.482 -0.745) 2.761 3.277 ( -1.457 0.543 1.791) 2.372 3.311 ( -1.538 -2.401 1.325) 3.144 3.388 ( -1.491 -0.150 1.775) 2.323 3.401 ( -0.870 -1.164 3.047) 3.375 3.535 ( 1.391 2.284 0.357) 2.698 3.588 ( 1.917 -2.657 1.316) 3.531 3.630 ( 3.698 0.691 -0.963) 3.884 3.652 ( 0.768 -1.175 -0.836) 1.634 3.674 ( 1.567 1.473 0.497) 2.208 3.712 ( -1.482 -1.574 1.471) 2.615 3.787 ( 1.693 -1.175 0.130) 2.065 3.810 ( 2.217 -3.191 -1.576) 4.193 3.872 ( 0.297 3.228 0.257) 3.251 3.876 ( 2.316 2.523 -0.459) 3.456 3.937 ( 4.224 -2.105 -1.111) 4.848 3.948 ( 1.528 -2.761 -2.412) 3.972 3.968 ( 1.911 0.639 -1.966) 2.816 3.978 ( 3.888 -1.209 -0.681) 4.128 4.050 ( 1.016 3.025 0.031) 3.191 4.069 ( 0.652 0.254 -0.037) 0.700 4.085 ( 1.817 -0.205 0.875) 2.028 4.144 ( 1.923 -0.010 3.358) 3.870 4.170 ( 1.423 -3.347 1.814) 4.064 4.190 ( 2.285 -0.357 -1.580) 2.801 4.217 ( 1.262 -0.817 0.115) 1.508 4.226 ( 0.416 -6.806 2.477) 7.255 4.284 ( 2.822 0.513 -2.019) 3.507 4.292 ( 3.172 0.090 -0.541) 3.219 4.342 ( 3.046 2.511 -0.055) 3.948 4.376 ( 2.279 -0.056 -0.750) 2.400 4.445 ( 1.810 3.373 -0.138) 3.830 4.459 ( 2.005 1.302 1.131) 2.645 4.480 ( 1.800 -0.510 0.942) 2.095 4.552 ( -0.090 -4.643 -2.260) 5.164 4.579 ( -0.973 1.749 2.684) 3.349 4.626 ( -0.385 -1.812 1.689) 2.507 4.740 ( 0.590 1.799 0.766) 2.042 4.786 ( -0.669 0.366 2.104) 2.238 4.814 ( 1.238 -2.269 -1.881) 3.197 4.831 ( -0.225 4.882 -2.925) 5.696 4.838 ( 3.150 -3.131 -2.542) 5.117 4.935 ( -1.655 1.925 -2.709) 3.712 4.985 ( -0.779 -5.065 -2.084) 5.532 4.999 ( -0.637 -2.798 -1.014) 3.044 5.050 ( 1.196 -0.040 1.747) 2.118 5.077 ( 0.774 -1.855 1.650) 2.601 5.228 ( 2.566 1.933 0.705) 3.289 5.277 ( 2.353 -2.176 -1.285) 3.453 5.364 ( 0.906 1.383 -1.448) 2.198 5.423 ( -1.342 -3.636 -1.353) 4.105 5.502 ( -11.342 3.056 1.759) 11.878 5.580 ( -10.904 -3.426 4.132) 12.153 5.773 ( -6.058 6.715 -2.874) 9.489 5.885 ( -3.457 -3.823 -1.967) 5.517 5.914 ( -0.592 5.550 2.618) 6.165 5.961 ( 0.035 1.348 -0.761) 1.548 6.011 ( -3.241 5.372 2.387) 6.712 6.039 ( -4.290 1.596 0.016) 4.577 6.059 ( -1.371 1.598 -1.378) 2.517 6.104 ( -1.991 -1.347 1.175) 2.676 6.202 ( -0.635 1.079 -0.698) 1.433 6.229 ( -1.411 -1.044 -1.115) 2.080 6.276 ( -1.314 1.984 2.523) 3.468 6.333 ( -0.022 -1.784 1.627) 2.415 6.373 ( 0.929 3.050 -0.230) 3.196 6.411 ( -0.062 1.319 0.112) 1.325 6.487 ( 1.728 2.600 1.310) 3.386 6.501 ( 0.679 1.491 -2.454) 2.951 6.569 ( -0.434 -0.381 -0.709) 0.914 6.583 ( 2.232 -1.142 -2.758) 3.727 6.642 ( -1.326 6.858 -0.071) 6.985 6.703 ( -1.482 -0.375 -1.162) 1.920 6.744 ( -0.793 -0.398 0.204) 0.911 6.773 ( -0.021 -1.971 0.164) 1.978 6.830 ( 1.372 1.756 -0.117) 2.232 6.861 ( 1.247 0.298 0.677) 1.450 6.874 ( 1.218 -0.859 0.449) 1.557 6.922 ( -0.577 -6.313 1.179) 6.448 6.956 ( 0.521 1.361 -1.732) 2.263 6.975 ( 0.068 -0.088 0.091) 0.144 7.049 ( 0.717 1.555 1.459) 2.250 7.076 ( 0.220 0.278 1.489) 1.531 7.101 ( 1.005 0.581 1.209) 1.676 7.139 ( 1.407 -2.142 -0.157) 2.568 7.283 ( 1.482 1.007 0.952) 2.029 7.307 ( 1.196 -1.207 1.767) 2.451 7.481 ( -1.696 2.441 -1.218) 3.212 7.522 ( -1.340 -1.669 -2.231) 3.092 7.781 ( 2.302 2.767 1.798) 4.024 7.795 ( -0.428 3.695 0.326) 3.734 7.830 ( 0.424 0.323 -0.384) 0.657 7.862 ( 1.081 -2.225 -0.309) 2.492 7.881 ( 0.115 0.186 -1.045) 1.068 7.887 ( -1.148 -3.035 0.390) 3.268 7.949 ( 1.354 -1.032 -0.151) 1.709 7.953 ( 0.575 -1.440 -0.380) 1.596 8.155 ( -1.482 0.262 -0.956) 1.783 8.171 ( -1.439 -1.046 -0.075) 1.781 8.270 ( 1.527 0.134 0.115) 1.538 8.293 ( 0.449 -2.127 0.429) 2.216 8.389 ( 1.097 1.299 0.322) 1.730 8.402 ( 0.768 -0.223 0.462) 0.924 8.572 ( -0.656 2.454 -0.051) 2.540 8.612 ( -0.855 -1.392 -0.717) 1.784 8.679 ( 0.897 1.186 0.231) 1.505 8.689 ( 1.083 0.680 0.789) 1.502 8.713 ( 0.705 -0.463 -0.728) 1.115 8.720 ( 1.022 -1.260 -0.490) 1.695 ======================= Grid point 17 (12/32) ======================= q-point: ( 0.40 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.276 10.146 -0.192) 10.152 1.313 ( -7.973 -1.974 1.303) 8.316 1.444 ( -1.064 5.857 2.734) 6.551 1.507 ( -4.935 2.587 -2.527) 6.119 1.662 ( 2.579 1.745 -4.672) 5.615 1.715 ( 1.135 -1.189 -1.073) 1.963 1.759 ( -2.221 2.130 4.919) 5.803 1.799 ( -2.024 -1.391 0.599) 2.527 1.927 ( -1.726 7.123 0.237) 7.332 1.940 ( 1.292 4.087 2.009) 4.734 2.077 ( -5.231 0.110 -1.991) 5.598 2.114 ( -0.488 -4.128 0.455) 4.181 2.183 ( 2.659 1.706 0.691) 3.234 2.196 ( 0.135 1.174 2.422) 2.695 2.270 ( -2.578 0.408 -5.576) 6.156 2.336 ( 0.459 -5.147 -2.634) 5.800 2.413 ( -1.467 1.213 -1.824) 2.637 2.448 ( 1.896 3.242 -0.324) 3.769 2.479 ( 1.260 -2.256 2.613) 3.675 2.499 ( 0.700 -2.875 3.105) 4.290 2.531 ( -2.563 -2.854 1.248) 4.034 2.588 ( -1.009 -7.851 -0.959) 7.974 2.641 ( 3.764 1.898 1.440) 4.455 2.680 ( 1.115 -1.818 1.244) 2.469 2.726 ( -0.323 0.775 1.092) 1.378 2.757 ( -2.320 -2.368 0.600) 3.369 2.844 ( -1.642 -0.896 -2.596) 3.200 2.866 ( -2.902 -2.824 0.647) 4.100 2.945 ( 2.022 2.539 -2.251) 3.950 2.984 ( 0.074 -0.087 -1.074) 1.080 3.002 ( 1.739 2.291 0.035) 2.876 3.049 ( 2.069 -2.392 1.029) 3.326 3.111 ( -0.973 0.628 -0.076) 1.160 3.178 ( -0.051 -5.839 -0.825) 5.897 3.223 ( 2.606 1.096 0.643) 2.899 3.262 ( 1.187 -2.036 0.719) 2.464 3.275 ( 1.389 2.392 0.021) 2.766 3.342 ( 2.464 -4.031 1.311) 4.903 3.395 ( 1.142 0.099 -0.807) 1.403 3.415 ( 1.222 -1.547 2.346) 3.065 3.546 ( 0.817 2.209 -1.166) 2.628 3.611 ( 0.104 -3.577 -0.750) 3.656 3.634 ( -2.350 1.848 -0.655) 3.060 3.667 ( 0.425 -1.095 -0.879) 1.467 3.701 ( 1.953 1.046 -0.799) 2.355 3.718 ( 0.383 0.272 2.063) 2.116 3.801 ( -0.789 -1.386 1.066) 1.918 3.806 ( -1.170 2.457 -0.131) 2.724 3.860 ( 0.499 -0.236 0.972) 1.118 3.928 ( 1.080 2.345 -0.763) 2.692 3.943 ( -0.003 -0.266 -2.035) 2.052 3.986 ( -0.392 -0.288 0.092) 0.495 4.008 ( 1.757 -0.549 -1.505) 2.378 4.026 ( 0.265 -1.680 -0.167) 1.709 4.083 ( 0.738 0.477 1.516) 1.752 4.104 ( 2.555 1.151 0.113) 2.805 4.134 ( 1.590 -3.284 -0.005) 3.649 4.163 ( -0.255 -3.538 -0.385) 3.568 4.188 ( 0.878 0.228 1.042) 1.382 4.232 ( 1.337 -0.055 0.783) 1.550 4.240 ( 0.552 -1.043 -0.589) 1.319 4.257 ( 1.835 -1.396 3.023) 3.802 4.329 ( -0.058 1.948 -2.380) 3.076 4.348 ( -0.340 -0.017 -0.156) 0.374 4.409 ( 1.750 1.563 0.224) 2.357 4.417 ( 3.167 -0.338 -0.894) 3.309 4.467 ( 2.276 2.224 -1.561) 3.545 4.498 ( -0.551 -0.030 1.452) 1.554 4.526 ( 0.494 0.245 0.500) 0.745 4.552 ( -0.898 -2.041 0.484) 2.281 4.589 ( 2.758 1.764 0.839) 3.379 4.647 ( 2.229 -3.005 0.147) 3.744 4.741 ( -0.761 1.774 -0.219) 1.942 4.775 ( 0.885 2.268 0.579) 2.502 4.814 ( 0.013 -3.173 -0.608) 3.230 4.826 ( -2.521 -0.633 1.950) 3.249 4.871 ( 1.607 3.474 -3.621) 5.269 4.941 ( -1.545 -3.695 -1.298) 4.210 4.979 ( 0.243 -0.421 -0.829) 0.961 4.990 ( 2.643 -1.752 -4.754) 5.715 5.065 ( 0.211 0.620 1.895) 2.005 5.095 ( 0.397 -2.144 2.665) 3.444 5.244 ( -2.960 1.513 1.348) 3.587 5.282 ( -4.217 -0.723 4.969) 6.557 5.342 ( 2.037 1.735 -0.724) 2.772 5.369 ( -0.242 -0.255 -2.718) 2.741 5.409 ( -1.121 -0.190 -4.233) 4.383 5.473 ( 0.279 -6.416 1.858) 6.685 5.662 ( -1.045 4.607 -4.010) 6.196 5.773 ( -4.681 -5.184 -1.871) 7.231 5.816 ( -4.994 4.305 3.686) 7.554 5.892 ( -5.881 -2.370 3.758) 7.371 5.949 ( -2.585 2.211 -0.287) 3.414 5.959 ( -1.571 1.582 1.926) 2.946 6.044 ( -0.249 5.354 -1.602) 5.595 6.099 ( 0.835 0.449 0.010) 0.948 6.199 ( 0.319 -0.084 -1.669) 1.702 6.207 ( -0.572 -0.045 0.493) 0.757 6.247 ( -0.912 4.234 1.283) 4.517 6.340 ( 0.438 -2.784 0.517) 2.866 6.400 ( 0.126 1.205 -0.823) 1.465 6.414 ( 0.712 0.412 0.367) 0.901 6.487 ( -0.013 2.817 0.389) 2.843 6.520 ( -0.837 -1.538 1.235) 2.143 6.573 ( 1.103 8.649 -2.621) 9.105 6.613 ( 0.746 3.008 -1.163) 3.310 6.626 ( -0.120 2.184 -0.154) 2.193 6.703 ( 1.727 0.881 0.375) 1.975 6.757 ( -1.975 -1.691 -1.431) 2.968 6.768 ( 2.284 -0.658 -0.972) 2.568 6.808 ( -2.004 1.679 1.238) 2.893 6.879 ( 0.650 -0.155 0.781) 1.028 6.885 ( -0.837 -3.789 0.123) 3.882 6.911 ( -0.172 -4.185 0.687) 4.245 6.979 ( 1.324 1.326 -0.685) 1.995 7.002 ( 1.295 -0.967 -0.345) 1.652 7.072 ( 1.267 1.606 2.510) 3.238 7.087 ( 0.174 0.750 0.664) 1.017 7.112 ( 0.088 1.429 0.920) 1.702 7.151 ( -0.306 -1.924 -1.197) 2.286 7.306 ( 0.529 1.307 0.302) 1.442 7.330 ( 0.628 -1.048 0.953) 1.549 7.444 ( -1.183 2.291 -0.747) 2.684 7.499 ( -0.487 -3.033 -1.417) 3.383 7.794 ( 0.408 1.954 0.377) 2.032 7.807 ( -0.302 1.150 1.448) 1.874 7.835 ( 0.135 1.418 0.244) 1.445 7.864 ( -0.270 -2.624 -0.158) 2.643 7.886 ( 0.200 -0.729 -0.773) 1.081 7.891 ( 0.858 -2.083 -0.532) 2.314 7.963 ( 0.336 0.342 -0.303) 0.567 7.973 ( 0.663 -1.604 -0.043) 1.736 8.134 ( -0.281 0.044 -0.654) 0.713 8.143 ( -0.955 -0.572 0.344) 1.166 8.297 ( 0.714 -0.557 0.120) 0.913 8.305 ( 0.522 -1.366 -0.239) 1.482 8.407 ( 0.592 0.962 0.064) 1.131 8.413 ( 0.087 0.266 0.567) 0.633 8.561 ( -0.271 1.942 0.052) 1.962 8.594 ( -0.552 -1.370 -0.376) 1.525 8.692 ( 0.353 1.220 -0.128) 1.277 8.715 ( 0.905 0.118 1.182) 1.494 8.723 ( 0.254 -0.541 -1.189) 1.331 8.742 ( 0.721 -1.361 -0.110) 1.544 ======================= Grid point 35 (13/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -0.273 0.000 25.022) 25.024 0.568 ( 3.189 0.000 24.720) 24.924 0.949 ( 0.394 0.000 36.439) 36.441 1.075 ( -3.671 0.000 -20.275) 20.605 1.120 ( -0.671 0.000 -17.934) 17.946 1.691 ( -6.242 0.000 -6.886) 9.294 1.761 ( 1.574 0.000 -5.675) 5.889 1.879 ( 6.055 0.000 -0.134) 6.056 1.959 ( 8.119 0.000 5.083) 9.579 2.005 ( -0.465 0.000 1.159) 1.249 2.094 ( 6.935 0.000 -2.153) 7.261 2.124 ( -10.532 0.000 2.105) 10.740 2.150 ( 0.044 0.000 -3.491) 3.491 2.207 ( -8.856 0.000 2.292) 9.148 2.231 ( 0.155 0.000 -8.124) 8.126 2.278 ( 5.694 0.000 -7.119) 9.116 2.401 ( -1.060 0.000 0.346) 1.115 2.408 ( -1.883 0.000 -1.182) 2.223 2.501 ( 6.894 0.000 2.499) 7.333 2.607 ( -5.202 0.000 3.746) 6.410 2.612 ( 0.686 0.000 -1.404) 1.562 2.663 ( 2.030 0.000 -5.205) 5.587 2.826 ( -3.551 0.000 1.504) 3.857 2.849 ( 3.222 0.000 0.195) 3.228 2.941 ( -4.868 0.000 1.610) 5.127 2.945 ( 3.530 0.000 0.868) 3.635 2.993 ( -2.748 0.000 -0.143) 2.752 2.993 ( 2.876 0.000 -0.186) 2.882 3.069 ( -1.186 0.000 0.260) 1.214 3.087 ( 2.032 0.000 -0.703) 2.150 3.143 ( 1.328 0.000 2.378) 2.724 3.149 ( 0.216 0.000 2.452) 2.461 3.235 ( -5.958 0.000 -0.110) 5.959 3.245 ( 1.346 0.000 -0.148) 1.354 3.262 ( 5.391 0.000 -3.823) 6.609 3.276 ( -0.701 0.000 -6.117) 6.157 3.337 ( 4.547 0.000 5.491) 7.129 3.412 ( -4.332 0.000 -0.300) 4.342 3.484 ( -6.632 0.000 0.678) 6.666 3.520 ( 0.711 0.000 -0.296) 0.770 3.539 ( 3.825 0.000 -3.148) 4.954 3.572 ( 2.113 0.000 -2.742) 3.462 3.699 ( -2.368 0.000 6.186) 6.623 3.744 ( 2.875 0.000 0.641) 2.946 3.746 ( 2.350 0.000 2.305) 3.292 3.765 ( -1.903 0.000 1.471) 2.405 3.817 ( 0.412 0.000 -2.004) 2.046 3.826 ( -1.828 0.000 3.846) 4.258 3.851 ( 4.069 0.000 0.285) 4.079 3.902 ( -2.735 0.000 2.637) 3.800 3.909 ( 3.666 0.000 1.479) 3.953 3.972 ( -5.219 0.000 -0.946) 5.304 3.977 ( 0.660 0.000 -3.301) 3.366 4.035 ( -4.798 0.000 1.332) 4.979 4.055 ( 5.265 0.000 -0.359) 5.277 4.096 ( 0.565 0.000 -11.045) 11.060 4.102 ( 0.494 0.000 5.184) 5.208 4.173 ( 0.130 0.000 -2.087) 2.091 4.177 ( -2.243 0.000 3.309) 3.998 4.202 ( 0.338 0.000 -1.450) 1.489 4.222 ( -1.413 0.000 0.626) 1.546 4.295 ( 2.505 0.000 -3.852) 4.595 4.309 ( 7.024 0.000 1.283) 7.140 4.313 ( -4.768 0.000 0.705) 4.820 4.392 ( 0.426 0.000 4.719) 4.738 4.419 ( -2.039 0.000 3.212) 3.805 4.441 ( 0.599 0.000 4.151) 4.194 4.497 ( -2.715 0.000 -2.206) 3.498 4.523 ( -0.524 0.000 5.094) 5.120 4.607 ( -4.809 0.000 0.969) 4.906 4.621 ( 0.733 0.000 -3.479) 3.555 4.669 ( 4.594 0.000 -4.261) 6.266 4.738 ( 0.146 0.000 4.060) 4.062 4.813 ( -1.314 0.000 -3.226) 3.483 4.825 ( -0.966 0.000 2.637) 2.809 4.916 ( -0.769 0.000 -1.522) 1.705 4.946 ( 1.459 0.000 -0.242) 1.479 4.993 ( 1.073 0.000 -4.077) 4.216 5.043 ( -1.065 0.000 2.217) 2.460 5.090 ( -2.177 0.000 -0.860) 2.341 5.104 ( 1.850 0.000 0.814) 2.021 5.130 ( 1.206 0.000 -0.253) 1.232 5.193 ( -2.321 0.000 2.838) 3.666 5.234 ( 4.437 0.000 -2.053) 4.889 5.335 ( 1.797 0.000 -0.165) 1.805 5.414 ( -4.386 0.000 -6.992) 8.254 5.509 ( -4.598 0.000 6.376) 7.861 5.617 ( 8.795 0.000 -3.150) 9.342 5.666 ( -0.142 0.000 1.692) 1.698 5.748 ( 2.974 0.000 -2.940) 4.181 5.773 ( 0.087 0.000 1.636) 1.639 5.804 ( 1.948 0.000 0.076) 1.950 5.815 ( -0.226 0.000 -0.927) 0.954 5.838 ( -0.782 0.000 -2.894) 2.998 5.875 ( -4.224 0.000 1.126) 4.371 5.913 ( 0.215 0.000 -2.191) 2.202 6.039 ( -0.656 0.000 1.007) 1.202 6.041 ( -1.898 0.000 0.943) 2.120 6.102 ( -1.216 0.000 1.944) 2.293 6.137 ( 0.997 0.000 2.877) 3.045 6.214 ( -0.316 0.000 1.011) 1.059 6.255 ( 1.545 0.000 -6.661) 6.838 6.368 ( -2.009 0.000 4.070) 4.539 6.437 ( -1.005 0.000 -1.202) 1.567 6.521 ( 2.031 0.000 -1.730) 2.668 6.533 ( -4.625 0.000 -2.002) 5.040 6.623 ( 1.275 0.000 2.462) 2.772 6.681 ( -0.737 0.000 -2.544) 2.649 6.759 ( -1.836 0.000 2.171) 2.843 6.816 ( 3.191 0.000 -0.626) 3.252 6.830 ( 0.735 0.000 1.579) 1.742 6.847 ( -0.786 0.000 -2.128) 2.268 6.924 ( -0.660 0.000 -0.743) 0.994 6.934 ( 0.195 0.000 -1.246) 1.261 7.003 ( -0.958 0.000 1.306) 1.620 7.022 ( 1.017 0.000 -0.282) 1.055 7.061 ( 0.533 0.000 3.366) 3.408 7.107 ( 0.581 0.000 -0.619) 0.849 7.166 ( 2.010 0.000 2.699) 3.366 7.188 ( -9.312 0.000 1.842) 9.493 7.325 ( -0.008 0.000 1.846) 1.846 7.375 ( 0.516 0.000 -1.901) 1.970 7.405 ( 15.868 0.000 0.697) 15.883 7.473 ( -1.753 0.000 -4.575) 4.899 7.690 ( 0.117 0.000 1.949) 1.952 7.718 ( -1.375 0.000 -0.986) 1.692 7.762 ( -0.555 0.000 0.149) 0.574 7.795 ( 0.672 0.000 -1.275) 1.442 7.951 ( -1.299 0.000 0.101) 1.303 7.960 ( -0.743 0.000 0.669) 1.000 8.011 ( 0.050 0.000 2.189) 2.190 8.062 ( 0.823 0.000 -1.719) 1.906 8.225 ( -2.665 0.000 1.269) 2.952 8.247 ( 1.489 0.000 -0.703) 1.647 8.331 ( -10.717 0.000 2.508) 11.006 8.369 ( 2.056 0.000 -1.081) 2.323 8.433 ( 2.137 0.000 0.871) 2.307 8.484 ( 0.083 0.000 -2.763) 2.764 8.525 ( 2.063 0.000 3.646) 4.189 8.565 ( -0.351 0.000 -0.021) 0.352 8.655 ( 0.454 0.000 -0.781) 0.904 8.672 ( -2.368 0.000 -1.706) 2.918 8.723 ( -4.504 0.000 1.052) 4.625 8.756 ( 2.444 0.000 -2.057) 3.194 ======================= Grid point 36 (14/32) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 5.898 0.000 19.817) 20.676 0.745 ( 5.698 0.000 4.295) 7.135 0.865 ( -1.324 0.000 -8.631) 8.732 1.205 ( 9.895 0.000 -16.068) 18.870 1.437 ( 26.569 0.000 27.338) 38.122 1.549 ( -8.630 0.000 4.158) 9.580 1.776 ( -14.086 0.000 -4.421) 14.764 1.889 ( -11.204 0.000 0.128) 11.205 1.907 ( -0.396 0.000 -4.952) 4.968 1.959 ( -8.818 0.000 -4.454) 9.879 1.978 ( -5.787 0.000 2.448) 6.283 2.033 ( 10.967 0.000 -12.442) 16.585 2.218 ( -5.844 0.000 -6.370) 8.645 2.237 ( 4.350 0.000 0.868) 4.436 2.312 ( 13.974 0.000 -0.556) 13.985 2.361 ( 0.375 0.000 -1.221) 1.277 2.397 ( 2.858 0.000 4.639) 5.449 2.438 ( 3.725 0.000 -2.896) 4.718 2.513 ( -1.928 0.000 3.248) 3.777 2.562 ( -0.311 0.000 -3.606) 3.619 2.564 ( -0.854 0.000 1.198) 1.471 2.724 ( -6.071 0.000 -1.128) 6.175 2.757 ( 1.510 0.000 -4.479) 4.726 2.772 ( -4.890 0.000 3.373) 5.940 2.895 ( -8.076 0.000 0.985) 8.136 2.899 ( -0.472 0.000 1.834) 1.893 2.920 ( -0.539 0.000 1.377) 1.479 3.040 ( -0.880 0.000 0.112) 0.887 3.072 ( 1.078 0.000 -1.266) 1.663 3.097 ( -2.350 0.000 -1.224) 2.650 3.130 ( -2.499 0.000 2.925) 3.847 3.138 ( -1.368 0.000 1.117) 1.766 3.163 ( 3.327 0.000 -0.162) 3.331 3.255 ( -0.692 0.000 -5.147) 5.194 3.279 ( -0.496 0.000 -0.053) 0.499 3.324 ( -1.041 0.000 -4.542) 4.660 3.338 ( -0.109 0.000 3.059) 3.061 3.370 ( -2.417 0.000 -0.826) 2.554 3.459 ( 5.597 0.000 -0.512) 5.620 3.521 ( -3.669 0.000 0.862) 3.769 3.581 ( 3.669 0.000 0.803) 3.756 3.658 ( 0.658 0.000 -1.509) 1.647 3.664 ( -1.796 0.000 3.983) 4.370 3.711 ( -0.929 0.000 2.371) 2.547 3.759 ( 1.989 0.000 -1.878) 2.735 3.775 ( -3.320 0.000 0.502) 3.357 3.798 ( 0.220 0.000 2.147) 2.158 3.838 ( 3.119 0.000 3.720) 4.855 3.899 ( 2.147 0.000 -1.153) 2.437 3.903 ( 2.004 0.000 -2.282) 3.036 3.943 ( 1.648 0.000 4.935) 5.203 3.998 ( 2.310 0.000 2.472) 3.383 4.013 ( 1.825 0.000 -1.371) 2.283 4.019 ( 4.951 0.000 -5.569) 7.451 4.048 ( 0.315 0.000 -1.459) 1.493 4.119 ( 1.057 0.000 -7.444) 7.519 4.123 ( -0.755 0.000 3.797) 3.872 4.171 ( 1.725 0.000 2.025) 2.660 4.192 ( 1.996 0.000 -4.184) 4.636 4.213 ( 0.576 0.000 -0.442) 0.726 4.272 ( -2.523 0.000 -0.055) 2.523 4.288 ( 1.411 0.000 -0.151) 1.419 4.337 ( 0.853 0.000 -0.723) 1.119 4.374 ( -1.475 0.000 7.077) 7.229 4.430 ( 2.572 0.000 -2.766) 3.778 4.446 ( -1.968 0.000 5.617) 5.952 4.469 ( 1.735 0.000 -2.549) 3.083 4.476 ( -1.662 0.000 5.114) 5.378 4.523 ( 7.326 0.000 -0.116) 7.327 4.570 ( -1.399 0.000 2.507) 2.871 4.644 ( 1.274 0.000 -3.222) 3.465 4.701 ( 1.734 0.000 1.906) 2.577 4.754 ( 0.941 0.000 -0.845) 1.265 4.762 ( -2.272 0.000 -3.900) 4.514 4.860 ( -4.639 0.000 -1.196) 4.790 4.862 ( 0.563 0.000 0.441) 0.715 4.933 ( -2.047 0.000 2.148) 2.967 4.959 ( 1.418 0.000 0.002) 1.418 5.012 ( -2.406 0.000 -0.125) 2.409 5.046 ( 0.604 0.000 1.277) 1.413 5.108 ( -0.742 0.000 3.946) 4.015 5.160 ( 0.880 0.000 2.516) 2.666 5.188 ( -0.835 0.000 -1.583) 1.789 5.272 ( -1.753 0.000 -0.244) 1.770 5.279 ( -3.251 0.000 -1.477) 3.571 5.350 ( 1.138 0.000 -5.789) 5.900 5.515 ( 5.561 0.000 -0.381) 5.574 5.647 ( -10.622 0.000 3.492) 11.182 5.708 ( 1.870 0.000 2.572) 3.180 5.740 ( 2.623 0.000 -0.972) 2.798 5.757 ( -5.273 0.000 -4.314) 6.812 5.800 ( 3.231 0.000 -3.128) 4.497 5.812 ( 0.276 0.000 -3.734) 3.744 5.836 ( 2.344 0.000 2.376) 3.337 5.905 ( 2.581 0.000 1.186) 2.840 5.940 ( 0.666 0.000 -0.623) 0.912 6.002 ( -1.994 0.000 -0.327) 2.021 6.024 ( -0.137 0.000 2.191) 2.195 6.036 ( -4.066 0.000 0.652) 4.118 6.116 ( -2.867 0.000 2.948) 4.112 6.218 ( 0.840 0.000 0.241) 0.874 6.272 ( 0.747 0.000 -6.700) 6.741 6.350 ( 0.091 0.000 6.058) 6.059 6.415 ( -1.370 0.000 0.387) 1.424 6.484 ( -0.483 0.000 1.130) 1.229 6.567 ( 1.862 0.000 -4.024) 4.434 6.634 ( -1.490 0.000 5.327) 5.531 6.696 ( 1.586 0.000 -2.515) 2.973 6.716 ( -2.223 0.000 1.248) 2.549 6.827 ( -0.683 0.000 -1.265) 1.437 6.847 ( -0.401 0.000 2.210) 2.246 6.886 ( 1.973 0.000 -0.285) 1.994 6.918 ( 1.137 0.000 -1.994) 2.296 6.932 ( 1.276 0.000 -0.616) 1.417 7.006 ( 0.853 0.000 1.408) 1.646 7.025 ( -2.831 0.000 0.999) 3.002 7.042 ( -0.907 0.000 1.504) 1.756 7.069 ( -0.067 0.000 1.562) 1.564 7.091 ( -2.151 0.000 -2.031) 2.958 7.161 ( -2.322 0.000 0.573) 2.391 7.320 ( -0.448 0.000 1.798) 1.853 7.383 ( 0.341 0.000 -2.292) 2.317 7.477 ( 2.502 0.000 -4.849) 5.457 7.630 ( 0.343 0.000 -0.395) 0.523 7.672 ( 1.544 0.000 -2.690) 3.101 7.690 ( -0.401 0.000 3.722) 3.743 7.781 ( 2.214 0.000 -1.739) 2.816 7.795 ( 0.205 0.000 2.674) 2.681 7.937 ( -1.269 0.000 1.477) 1.947 7.940 ( 0.234 0.000 -0.526) 0.576 8.023 ( 0.772 0.000 0.948) 1.223 8.066 ( 0.023 0.000 -1.678) 1.678 8.176 ( -0.150 0.000 -0.476) 0.499 8.259 ( -0.678 0.000 0.541) 0.867 8.280 ( 1.671 0.000 -0.123) 1.676 8.383 ( -0.088 0.000 0.412) 0.422 8.468 ( 0.485 0.000 1.731) 1.798 8.492 ( -1.602 0.000 -1.834) 2.435 8.581 ( 3.018 0.000 -2.725) 4.066 8.592 ( 3.588 0.000 -1.152) 3.768 8.602 ( -2.023 0.000 1.606) 2.583 8.652 ( -0.627 0.000 3.338) 3.396 8.732 ( 3.609 0.000 -1.066) 3.763 8.831 ( 2.692 0.000 -0.003) 2.692 ======================= Grid point 37 (15/32) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 8.624 0.000 -8.955) 12.432 0.824 ( 16.420 0.000 1.850) 16.524 1.186 ( 17.378 0.000 12.682) 21.513 1.357 ( -9.183 0.000 -2.969) 9.651 1.381 ( -9.907 0.000 -13.904) 17.073 1.496 ( 6.772 0.000 -4.542) 8.154 1.674 ( -9.915 0.000 1.713) 10.062 1.675 ( -8.148 0.000 1.653) 8.314 1.762 ( -11.211 0.000 -1.625) 11.328 1.785 ( -11.080 0.000 -7.524) 13.394 1.878 ( 8.641 0.000 9.794) 13.061 2.114 ( -1.987 0.000 -8.429) 8.660 2.230 ( -2.373 0.000 8.521) 8.845 2.288 ( 7.113 0.000 -7.991) 10.698 2.372 ( 0.992 0.000 4.398) 4.509 2.482 ( -1.124 0.000 2.239) 2.505 2.506 ( 1.325 0.000 -2.412) 2.752 2.526 ( 1.659 0.000 4.078) 4.403 2.547 ( 1.832 0.000 -0.496) 1.898 2.578 ( 4.160 0.000 -1.382) 4.383 2.617 ( 5.744 0.000 1.941) 6.063 2.658 ( 6.344 0.000 4.561) 7.813 2.697 ( 0.763 0.000 -3.151) 3.242 2.699 ( -5.778 0.000 -0.819) 5.835 2.802 ( 1.843 0.000 -5.478) 5.779 2.875 ( -2.595 0.000 1.208) 2.862 2.974 ( 1.454 0.000 2.174) 2.616 3.004 ( -2.778 0.000 1.734) 3.275 3.052 ( -2.535 0.000 -1.897) 3.167 3.071 ( -3.207 0.000 -1.985) 3.772 3.082 ( -0.013 0.000 4.525) 4.525 3.119 ( 2.449 0.000 0.612) 2.524 3.193 ( -3.076 0.000 0.965) 3.224 3.235 ( 0.726 0.000 -1.561) 1.722 3.246 ( -1.662 0.000 2.171) 2.734 3.279 ( 0.222 0.000 -2.177) 2.188 3.321 ( 0.344 0.000 -4.007) 4.021 3.360 ( -2.614 0.000 1.617) 3.074 3.516 ( 2.210 0.000 -1.013) 2.432 3.540 ( 2.025 0.000 -1.911) 2.784 3.584 ( -3.190 0.000 0.754) 3.278 3.611 ( -2.077 0.000 0.256) 2.093 3.652 ( 3.174 0.000 2.735) 4.190 3.715 ( 0.696 0.000 0.056) 0.698 3.776 ( -2.061 0.000 5.500) 5.873 3.797 ( 2.830 0.000 -0.167) 2.835 3.865 ( 4.907 0.000 -3.027) 5.765 3.895 ( -0.879 0.000 -3.076) 3.199 3.931 ( 1.020 0.000 -1.157) 1.542 3.938 ( -0.005 0.000 1.208) 1.208 3.962 ( -1.094 0.000 3.988) 4.135 4.019 ( -0.445 0.000 -2.769) 2.805 4.046 ( 2.966 0.000 1.576) 3.359 4.055 ( -0.416 0.000 0.212) 0.467 4.056 ( -1.313 0.000 1.397) 1.917 4.114 ( -0.458 0.000 3.501) 3.531 4.145 ( 2.100 0.000 -4.230) 4.722 4.223 ( 1.258 0.000 -7.929) 8.028 4.227 ( -0.002 0.000 0.447) 0.447 4.239 ( 3.022 0.000 -1.474) 3.363 4.239 ( 1.036 0.000 -0.350) 1.094 4.289 ( -1.166 0.000 1.384) 1.809 4.322 ( -4.057 0.000 3.286) 5.221 4.323 ( -2.221 0.000 -2.627) 3.440 4.405 ( 2.688 0.000 2.809) 3.888 4.460 ( -1.347 0.000 3.478) 3.730 4.465 ( 2.207 0.000 -3.298) 3.969 4.502 ( -1.812 0.000 1.748) 2.518 4.505 ( 1.241 0.000 -2.373) 2.678 4.608 ( -4.563 0.000 -2.080) 5.014 4.648 ( 1.891 0.000 -1.122) 2.199 4.655 ( -3.430 0.000 -1.067) 3.592 4.734 ( 0.629 0.000 1.532) 1.656 4.776 ( 1.623 0.000 -0.521) 1.705 4.875 ( 1.245 0.000 0.524) 1.351 4.880 ( 2.380 0.000 0.738) 2.492 4.937 ( 0.556 0.000 3.455) 3.499 4.967 ( 0.109 0.000 0.483) 0.495 4.988 ( -0.324 0.000 2.801) 2.820 5.089 ( 2.579 0.000 -0.287) 2.595 5.100 ( -0.167 0.000 3.485) 3.489 5.123 ( -3.784 0.000 1.183) 3.965 5.175 ( 1.205 0.000 0.490) 1.301 5.250 ( -0.583 0.000 -0.468) 0.747 5.297 ( 2.291 0.000 2.534) 3.416 5.400 ( 2.958 0.000 -6.489) 7.132 5.444 ( -7.466 0.000 4.816) 8.884 5.596 ( -6.037 0.000 -5.719) 8.316 5.685 ( 9.335 0.000 -1.839) 9.514 5.744 ( 0.281 0.000 1.073) 1.109 5.754 ( -0.604 0.000 0.785) 0.990 5.849 ( -1.521 0.000 -0.826) 1.731 5.853 ( 3.685 0.000 -3.988) 5.430 5.879 ( -0.811 0.000 0.918) 1.225 5.914 ( -2.491 0.000 0.797) 2.615 5.919 ( -1.451 0.000 4.105) 4.354 5.932 ( 1.714 0.000 -1.238) 2.114 6.000 ( 0.046 0.000 -2.686) 2.686 6.017 ( -1.751 0.000 1.714) 2.450 6.055 ( -2.270 0.000 -0.487) 2.322 6.230 ( -0.459 0.000 2.289) 2.334 6.282 ( 0.832 0.000 -5.074) 5.142 6.348 ( -1.724 0.000 6.290) 6.522 6.410 ( 2.102 0.000 -3.900) 4.431 6.481 ( 0.255 0.000 4.516) 4.523 6.588 ( -0.022 0.000 -2.762) 2.763 6.604 ( -0.814 0.000 5.134) 5.198 6.684 ( -0.549 0.000 4.729) 4.761 6.705 ( -0.572 0.000 -2.706) 2.766 6.820 ( 0.475 0.000 -2.383) 2.429 6.851 ( 1.068 0.000 0.314) 1.113 6.886 ( -0.702 0.000 -0.582) 0.912 6.947 ( 1.021 0.000 -2.456) 2.660 6.982 ( -0.858 0.000 -0.133) 0.869 6.989 ( -0.278 0.000 1.464) 1.490 7.013 ( -1.817 0.000 -3.602) 4.035 7.026 ( -1.738 0.000 1.810) 2.510 7.034 ( 1.737 0.000 -1.197) 2.110 7.076 ( 0.708 0.000 0.029) 0.709 7.121 ( -1.064 0.000 -1.705) 2.010 7.314 ( -0.236 0.000 1.962) 1.976 7.380 ( -0.302 0.000 -3.065) 3.080 7.548 ( -4.506 0.000 7.569) 8.809 7.548 ( 3.942 0.000 -1.393) 4.181 7.668 ( -2.181 0.000 5.072) 5.521 7.742 ( 2.506 0.000 -6.166) 6.656 7.819 ( 1.179 0.000 1.816) 2.165 7.843 ( 3.412 0.000 -3.007) 4.548 7.915 ( -1.049 0.000 1.348) 1.708 7.939 ( -0.082 0.000 -1.679) 1.681 8.037 ( 0.387 0.000 0.185) 0.429 8.065 ( -0.174 0.000 -1.734) 1.743 8.189 ( 1.407 0.000 -0.933) 1.689 8.219 ( -2.706 0.000 0.822) 2.828 8.319 ( 1.834 0.000 -1.406) 2.311 8.362 ( -2.407 0.000 -0.057) 2.408 8.452 ( 0.288 0.000 -0.005) 0.288 8.464 ( -0.842 0.000 2.352) 2.498 8.588 ( -0.423 0.000 3.399) 3.425 8.635 ( -1.307 0.000 3.723) 3.946 8.650 ( 1.877 0.000 -3.315) 3.810 8.669 ( 4.440 0.000 -3.742) 5.807 8.814 ( 3.513 0.000 -1.656) 3.884 8.842 ( -1.575 0.000 0.950) 1.839 ======================= Grid point 38 (16/32) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -21.049 0.000 -11.355) 23.916 0.983 ( 5.263 0.000 -6.277) 8.192 1.125 ( -10.822 0.000 8.070) 13.500 1.355 ( 12.302 0.000 -4.506) 13.101 1.431 ( -0.267 0.000 1.570) 1.593 1.517 ( -11.719 0.000 -13.743) 18.061 1.593 ( 13.163 0.000 1.494) 13.248 1.652 ( 1.849 0.000 4.806) 5.150 1.720 ( 8.689 0.000 0.070) 8.689 1.744 ( 9.671 0.000 0.586) 9.689 1.894 ( -5.355 0.000 8.985) 10.460 2.101 ( 0.258 0.000 -8.998) 9.001 2.118 ( -5.946 0.000 4.314) 7.346 2.335 ( -2.828 0.000 -0.147) 2.832 2.420 ( 4.703 0.000 3.465) 5.842 2.432 ( -2.241 0.000 1.249) 2.566 2.455 ( -4.943 0.000 -0.270) 4.950 2.528 ( 1.987 0.000 0.966) 2.209 2.573 ( 0.628 0.000 1.623) 1.740 2.636 ( -4.026 0.000 2.024) 4.506 2.669 ( -3.356 0.000 -5.115) 6.118 2.673 ( -2.973 0.000 -4.603) 5.480 2.710 ( 4.070 0.000 1.592) 4.370 2.739 ( -5.075 0.000 -2.174) 5.521 2.819 ( 5.916 0.000 4.240) 7.279 2.824 ( -0.689 0.000 -6.904) 6.938 2.988 ( 1.104 0.000 2.313) 2.562 2.992 ( -1.115 0.000 0.242) 1.141 2.999 ( 0.871 0.000 3.815) 3.914 3.039 ( 2.639 0.000 -0.925) 2.797 3.113 ( 1.038 0.000 2.220) 2.451 3.145 ( -0.333 0.000 0.361) 0.491 3.181 ( 0.614 0.000 0.168) 0.637 3.201 ( -2.072 0.000 1.162) 2.376 3.257 ( 1.085 0.000 -1.615) 1.946 3.300 ( -1.890 0.000 0.841) 2.069 3.318 ( 0.859 0.000 -2.132) 2.299 3.382 ( 6.441 0.000 -3.497) 7.329 3.514 ( -2.063 0.000 1.006) 2.295 3.536 ( -0.948 0.000 -1.738) 1.980 3.601 ( 3.737 0.000 0.695) 3.801 3.604 ( 0.930 0.000 -0.317) 0.983 3.697 ( -3.127 0.000 5.045) 5.935 3.725 ( -3.209 0.000 -3.194) 4.527 3.755 ( 1.381 0.000 0.250) 1.404 3.792 ( 1.923 0.000 2.595) 3.230 3.840 ( -2.329 0.000 -1.506) 2.773 3.880 ( -2.600 0.000 -1.263) 2.890 3.882 ( -3.426 0.000 1.385) 3.695 3.944 ( 0.620 0.000 3.643) 3.696 3.965 ( -1.995 0.000 1.922) 2.770 4.021 ( -3.819 0.000 2.893) 4.791 4.023 ( -1.163 0.000 -1.920) 2.245 4.036 ( 1.769 0.000 -2.399) 2.980 4.072 ( 0.575 0.000 1.981) 2.063 4.147 ( 1.432 0.000 -0.071) 1.434 4.149 ( -0.535 0.000 -1.637) 1.722 4.200 ( -2.367 0.000 -4.597) 5.170 4.205 ( -0.397 0.000 2.454) 2.486 4.235 ( -1.248 0.000 -0.539) 1.360 4.254 ( -0.484 0.000 -4.742) 4.766 4.287 ( 1.719 0.000 0.321) 1.748 4.308 ( 0.126 0.000 0.709) 0.720 4.393 ( 7.971 0.000 -2.984) 8.512 4.412 ( -2.028 0.000 1.658) 2.620 4.462 ( -0.924 0.000 2.128) 2.320 4.503 ( 0.309 0.000 -4.863) 4.873 4.519 ( 0.431 0.000 -2.473) 2.510 4.532 ( 4.413 0.000 2.773) 5.212 4.555 ( 1.793 0.000 -2.434) 3.023 4.610 ( -2.056 0.000 1.605) 2.609 4.661 ( 0.981 0.000 -0.270) 1.018 4.751 ( 0.001 0.000 2.283) 2.283 4.765 ( -1.305 0.000 -1.880) 2.288 4.877 ( -3.075 0.000 -0.280) 3.087 4.888 ( 0.698 0.000 0.455) 0.834 4.948 ( 0.670 0.000 1.833) 1.952 4.967 ( -0.194 0.000 0.057) 0.202 5.001 ( -0.450 0.000 6.555) 6.571 5.073 ( -0.739 0.000 0.601) 0.953 5.107 ( -2.361 0.000 -1.644) 2.876 5.121 ( 1.152 0.000 5.453) 5.573 5.202 ( -2.347 0.000 -0.661) 2.438 5.220 ( 3.063 0.000 -0.275) 3.076 5.312 ( -2.370 0.000 0.849) 2.517 5.388 ( -2.646 0.000 -5.983) 6.542 5.402 ( 4.002 0.000 7.036) 8.095 5.573 ( 3.512 0.000 -4.407) 5.635 5.692 ( -5.258 0.000 -0.410) 5.274 5.744 ( 0.024 0.000 0.292) 0.293 5.778 ( -0.928 0.000 -1.709) 1.944 5.811 ( -3.686 0.000 2.861) 4.666 5.825 ( -2.487 0.000 -1.168) 2.748 5.897 ( 5.916 0.000 -0.351) 5.927 5.921 ( 1.530 0.000 -2.888) 3.268 5.929 ( 0.148 0.000 0.603) 0.621 5.973 ( -1.698 0.000 0.309) 1.726 5.996 ( 3.277 0.000 1.033) 3.436 6.031 ( 0.690 0.000 -2.731) 2.816 6.056 ( 4.055 0.000 0.555) 4.092 6.210 ( -0.949 0.000 1.407) 1.697 6.257 ( -2.201 0.000 -0.754) 2.327 6.373 ( 4.239 0.000 -0.750) 4.305 6.462 ( -2.713 0.000 8.076) 8.519 6.479 ( 3.289 0.000 -4.116) 5.269 6.555 ( -2.474 0.000 -2.589) 3.580 6.639 ( 3.053 0.000 3.962) 5.002 6.693 ( 0.593 0.000 -2.886) 2.946 6.703 ( 1.703 0.000 4.574) 4.881 6.814 ( -2.386 0.000 -4.646) 5.223 6.870 ( -0.148 0.000 1.064) 1.074 6.887 ( 1.887 0.000 2.033) 2.774 6.912 ( -1.430 0.000 -2.031) 2.484 6.946 ( -1.267 0.000 -0.935) 1.575 6.979 ( -1.695 0.000 1.307) 2.140 7.008 ( 1.214 0.000 0.836) 1.474 7.015 ( -0.370 0.000 -0.602) 0.706 7.072 ( 1.597 0.000 -1.766) 2.381 7.093 ( 0.866 0.000 0.596) 1.051 7.111 ( 0.142 0.000 -3.237) 3.240 7.315 ( 0.126 0.000 2.182) 2.186 7.370 ( -0.192 0.000 -2.717) 2.724 7.464 ( -4.221 0.000 5.612) 7.022 7.600 ( -2.014 0.000 2.908) 3.538 7.636 ( 1.624 0.000 2.162) 2.705 7.772 ( 0.814 0.000 -2.096) 2.248 7.815 ( -1.617 0.000 -1.839) 2.449 7.863 ( -2.197 0.000 -0.783) 2.332 7.927 ( 2.497 0.000 -0.696) 2.592 7.946 ( 0.806 0.000 -1.329) 1.554 8.038 ( -0.465 0.000 -0.067) 0.470 8.057 ( -0.287 0.000 -1.470) 1.498 8.176 ( -0.606 0.000 0.085) 0.612 8.227 ( 1.857 0.000 0.239) 1.872 8.321 ( -0.926 0.000 -1.116) 1.450 8.355 ( 1.464 0.000 0.150) 1.472 8.447 ( -0.524 0.000 1.461) 1.552 8.476 ( 1.151 0.000 0.428) 1.228 8.579 ( -0.666 0.000 2.870) 2.946 8.603 ( -1.849 0.000 1.256) 2.235 8.668 ( 0.129 0.000 -3.289) 3.292 8.740 ( 2.083 0.000 -4.010) 4.519 8.782 ( -3.462 0.000 0.853) 3.566 8.869 ( 1.659 0.000 -1.119) 2.001 ======================= Grid point 39 (17/32) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -7.165 0.000 10.160) 12.432 0.747 ( -15.699 0.000 12.183) 19.872 1.064 ( 1.125 0.000 -15.000) 15.042 1.256 ( -9.616 0.000 -21.140) 23.224 1.343 ( -23.395 0.000 30.354) 38.324 1.617 ( 12.289 0.000 9.703) 15.658 1.680 ( 9.023 0.000 -4.655) 10.153 1.822 ( 3.759 0.000 7.015) 7.958 1.906 ( 12.346 0.000 -2.584) 12.614 1.935 ( -0.488 0.000 -6.652) 6.670 1.947 ( 7.763 0.000 1.835) 7.977 1.997 ( -1.672 0.000 -6.682) 6.888 2.196 ( 7.173 0.000 -2.773) 7.690 2.255 ( -2.755 0.000 -4.500) 5.277 2.342 ( -2.368 0.000 2.957) 3.788 2.392 ( -10.794 0.000 -5.097) 11.937 2.417 ( -0.898 0.000 -0.226) 0.926 2.467 ( -9.319 0.000 2.817) 9.736 2.474 ( -3.678 0.000 -2.354) 4.367 2.543 ( 0.903 0.000 0.887) 1.266 2.653 ( 2.407 0.000 4.732) 5.309 2.670 ( 2.919 0.000 -6.794) 7.395 2.737 ( 4.148 0.000 -2.826) 5.019 2.817 ( 5.502 0.000 -0.495) 5.524 2.885 ( -0.671 0.000 2.090) 2.195 2.925 ( 6.310 0.000 0.091) 6.311 2.992 ( -0.475 0.000 -3.767) 3.797 2.998 ( 1.112 0.000 1.600) 1.948 3.040 ( 3.411 0.000 3.519) 4.901 3.075 ( -1.450 0.000 -1.179) 1.868 3.122 ( -1.951 0.000 0.972) 2.180 3.143 ( -0.565 0.000 2.195) 2.267 3.163 ( 3.564 0.000 0.273) 3.575 3.227 ( 3.706 0.000 1.518) 4.005 3.270 ( -0.123 0.000 -1.163) 1.170 3.289 ( 0.048 0.000 1.437) 1.437 3.306 ( -1.988 0.000 -5.193) 5.560 3.445 ( 0.221 0.000 -2.293) 2.303 3.480 ( -0.376 0.000 -1.343) 1.395 3.544 ( 2.797 0.000 -1.411) 3.133 3.585 ( -3.240 0.000 5.452) 6.342 3.623 ( -4.953 0.000 -1.790) 5.267 3.697 ( 1.539 0.000 0.546) 1.633 3.704 ( 1.886 0.000 2.015) 2.760 3.734 ( -1.149 0.000 3.018) 3.229 3.785 ( -2.739 0.000 1.199) 2.990 3.807 ( 0.128 0.000 -0.526) 0.542 3.833 ( -0.834 0.000 3.688) 3.781 3.841 ( 0.443 0.000 1.200) 1.279 3.896 ( -4.499 0.000 2.073) 4.954 3.914 ( -0.276 0.000 -0.870) 0.913 3.981 ( -1.455 0.000 -0.720) 1.624 4.024 ( 1.602 0.000 2.115) 2.654 4.024 ( -2.687 0.000 -1.810) 3.240 4.065 ( -2.401 0.000 -0.669) 2.493 4.126 ( -1.124 0.000 -8.092) 8.170 4.139 ( -0.070 0.000 1.181) 1.183 4.198 ( 0.146 0.000 -4.852) 4.855 4.206 ( -1.289 0.000 -1.754) 2.177 4.209 ( -0.787 0.000 5.923) 5.975 4.252 ( 1.732 0.000 -3.476) 3.884 4.272 ( -2.284 0.000 1.688) 2.840 4.314 ( -2.407 0.000 1.332) 2.751 4.377 ( -0.812 0.000 2.943) 3.053 4.421 ( -1.054 0.000 1.666) 1.971 4.441 ( -0.668 0.000 1.929) 2.041 4.500 ( -8.387 0.000 2.421) 8.729 4.536 ( 1.002 0.000 -6.397) 6.475 4.579 ( 2.843 0.000 -4.071) 4.966 4.580 ( -3.556 0.000 2.360) 4.268 4.631 ( 1.158 0.000 -0.015) 1.158 4.661 ( 3.335 0.000 4.277) 5.424 4.739 ( -6.390 0.000 0.541) 6.413 4.770 ( 4.944 0.000 -3.698) 6.174 4.868 ( 5.368 0.000 -1.679) 5.625 4.904 ( -4.647 0.000 5.126) 6.919 4.910 ( 0.963 0.000 -1.272) 1.596 4.971 ( 0.004 0.000 0.293) 0.293 5.019 ( 2.379 0.000 0.505) 2.432 5.048 ( 1.488 0.000 -3.603) 3.899 5.088 ( 2.327 0.000 4.398) 4.975 5.109 ( -2.402 0.000 5.123) 5.659 5.185 ( 0.077 0.000 -0.558) 0.563 5.240 ( -1.257 0.000 0.269) 1.286 5.336 ( -1.550 0.000 -5.095) 5.326 5.380 ( 7.736 0.000 -5.335) 9.397 5.474 ( 1.946 0.000 2.404) 3.093 5.606 ( -3.119 0.000 5.953) 6.721 5.669 ( 3.464 0.000 1.891) 3.946 5.715 ( -3.457 0.000 3.196) 4.708 5.761 ( 2.740 0.000 -3.323) 4.307 5.779 ( 0.257 0.000 -2.551) 2.564 5.786 ( -0.860 0.000 -0.716) 1.119 5.892 ( -3.198 0.000 -2.120) 3.837 5.926 ( -0.531 0.000 1.024) 1.153 5.933 ( -1.245 0.000 -1.944) 2.308 6.019 ( 3.426 0.000 -0.692) 3.495 6.052 ( 1.348 0.000 -0.229) 1.367 6.080 ( 3.216 0.000 0.488) 3.253 6.103 ( 0.291 0.000 1.457) 1.486 6.212 ( 0.560 0.000 1.325) 1.438 6.233 ( 0.440 0.000 -4.493) 4.514 6.411 ( -2.452 0.000 6.253) 6.717 6.482 ( -2.818 0.000 -1.602) 3.242 6.487 ( 5.802 0.000 -1.670) 6.037 6.511 ( -0.286 0.000 -4.247) 4.256 6.677 ( -0.987 0.000 -0.883) 1.324 6.733 ( -3.551 0.000 -1.907) 4.030 6.744 ( 3.634 0.000 -3.380) 4.963 6.755 ( 1.933 0.000 4.274) 4.691 6.870 ( -0.775 0.000 1.504) 1.692 6.873 ( -4.010 0.000 0.548) 4.047 6.916 ( 1.257 0.000 -2.546) 2.839 6.928 ( 0.498 0.000 2.603) 2.650 6.983 ( 1.922 0.000 1.790) 2.627 7.014 ( 0.471 0.000 1.462) 1.536 7.039 ( 1.294 0.000 2.280) 2.622 7.086 ( 0.243 0.000 -2.195) 2.209 7.122 ( 1.487 0.000 -2.043) 2.527 7.139 ( 5.019 0.000 3.143) 5.922 7.321 ( 0.109 0.000 2.409) 2.412 7.366 ( -5.712 0.000 3.384) 6.639 7.368 ( 0.219 0.000 -2.051) 2.063 7.535 ( -3.376 0.000 1.410) 3.659 7.676 ( 1.150 0.000 1.505) 1.894 7.755 ( -2.203 0.000 -0.269) 2.220 7.788 ( 0.024 0.000 -2.942) 2.942 7.801 ( -2.859 0.000 0.292) 2.874 7.960 ( 0.417 0.000 -1.065) 1.143 7.963 ( 0.656 0.000 0.642) 0.918 8.018 ( -0.979 0.000 1.270) 1.604 8.053 ( 0.125 0.000 -1.597) 1.602 8.204 ( 2.556 0.000 -1.940) 3.209 8.250 ( -0.183 0.000 1.725) 1.735 8.324 ( 1.480 0.000 -3.075) 3.413 8.381 ( 1.437 0.000 0.485) 1.517 8.461 ( 1.251 0.000 1.183) 1.722 8.490 ( 0.135 0.000 -0.891) 0.901 8.550 ( -3.676 0.000 -1.849) 4.115 8.572 ( -0.109 0.000 0.826) 0.833 8.657 ( -0.531 0.000 -2.572) 2.626 8.698 ( -2.635 0.000 1.587) 3.076 8.765 ( -0.460 0.000 -4.623) 4.646 8.858 ( -3.748 0.000 -3.171) 4.910 ======================= Grid point 40 (18/32) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 4.966 18.290 16.262) 24.973 0.784 ( 6.960 15.769 19.194) 25.797 1.133 ( -3.037 11.953 -9.307) 15.451 1.201 ( -4.680 11.186 -11.462) 16.686 1.254 ( -5.409 17.864 13.563) 23.072 1.761 ( -6.567 4.745 7.082) 10.761 1.813 ( 3.686 6.187 -14.376) 16.079 1.878 ( 5.414 -0.283 1.820) 5.719 1.957 ( 5.907 0.212 2.801) 6.541 2.009 ( 1.076 0.116 0.075) 1.085 2.069 ( 5.808 -2.066 -1.600) 6.369 2.097 ( -8.541 -2.482 -1.677) 9.051 2.161 ( 6.284 -0.004 0.292) 6.291 2.192 ( -7.261 -0.104 -0.842) 7.310 2.248 ( -0.975 -0.495 -6.705) 6.794 2.261 ( -1.845 -0.392 -2.911) 3.469 2.377 ( -4.091 -2.473 -1.199) 4.928 2.398 ( -0.069 -0.363 -2.360) 2.389 2.474 ( 4.771 -2.492 4.177) 6.813 2.548 ( -0.458 -4.498 -0.107) 4.523 2.600 ( 0.751 -1.454 0.830) 1.835 2.651 ( 0.371 -1.813 -5.149) 5.471 2.783 ( 4.708 -4.560 0.485) 6.573 2.805 ( -2.313 -1.712 -0.093) 2.880 2.884 ( -0.267 -4.570 2.844) 5.389 2.930 ( -2.821 -2.898 -0.443) 4.068 2.967 ( 2.198 -3.016 0.956) 3.852 2.994 ( -1.956 -0.359 -1.311) 2.382 3.040 ( 1.459 -1.679 -0.125) 2.228 3.061 ( -2.277 0.291 0.571) 2.366 3.117 ( -0.867 -2.474 -1.335) 2.942 3.156 ( 3.531 -5.225 -3.101) 7.028 3.178 ( 2.506 -3.989 2.018) 5.125 3.219 ( -2.621 -1.791 -1.743) 3.622 3.269 ( 0.869 1.217 1.495) 2.115 3.297 ( 2.484 1.895 -0.818) 3.230 3.351 ( -2.826 -0.116 1.112) 3.039 3.380 ( 1.735 0.111 -2.052) 2.689 3.454 ( -4.531 -3.636 1.644) 6.037 3.510 ( -0.084 -2.340 -1.114) 2.593 3.523 ( 0.570 -1.685 1.266) 2.184 3.585 ( 0.148 -6.283 0.821) 6.338 3.601 ( 2.995 -2.454 -2.216) 4.462 3.638 ( -0.553 0.368 -3.377) 3.442 3.737 ( 3.880 -5.351 4.543) 8.021 3.792 ( -0.589 -0.693 4.082) 4.182 3.798 ( -2.160 -0.394 1.576) 2.703 3.821 ( -1.856 -0.262 -0.173) 1.882 3.868 ( 1.182 -0.762 1.013) 1.733 3.902 ( 1.633 2.405 -1.125) 3.117 3.917 ( -0.789 -0.434 -1.460) 1.716 3.967 ( -2.374 -0.840 -3.293) 4.145 3.981 ( 1.576 -2.488 1.962) 3.539 4.023 ( -1.057 -0.538 -1.107) 1.622 4.053 ( -0.540 2.867 1.173) 3.144 4.115 ( 1.339 -0.365 -3.524) 3.788 4.132 ( -2.377 1.270 3.046) 4.068 4.149 ( -0.180 -1.976 2.007) 2.822 4.168 ( 1.116 -0.985 -1.401) 2.044 4.193 ( -0.297 0.787 -1.131) 1.409 4.228 ( 1.144 -0.733 0.054) 1.360 4.280 ( 1.564 -1.475 -0.621) 2.238 4.303 ( -2.043 -0.475 0.758) 2.230 4.308 ( -0.023 -1.103 0.091) 1.107 4.356 ( 1.968 -4.615 3.338) 6.026 4.387 ( -0.587 -1.403 4.829) 5.063 4.409 ( 1.098 -2.181 -0.013) 2.442 4.469 ( -1.260 -2.632 2.790) 4.037 4.543 ( -1.489 1.031 1.134) 2.137 4.569 ( -1.748 -1.426 2.512) 3.376 4.610 ( -0.707 -1.923 -2.777) 3.451 4.636 ( 1.777 0.422 -4.908) 5.237 4.706 ( -0.459 -2.881 3.815) 4.802 4.754 ( -1.163 -2.920 -2.214) 3.844 4.814 ( -0.814 -0.767 0.822) 1.388 4.877 ( 3.899 -2.637 -1.560) 4.958 4.968 ( -1.325 -1.293 3.620) 4.066 5.010 ( 0.651 1.850 -1.551) 2.501 5.054 ( -1.257 0.235 0.332) 1.321 5.078 ( 0.621 -1.462 0.005) 1.589 5.106 ( -0.517 1.672 2.817) 3.317 5.153 ( 0.686 1.529 -1.353) 2.154 5.239 ( 0.040 1.174 1.470) 1.882 5.292 ( -1.406 4.694 -1.969) 5.281 5.343 ( 0.218 0.599 2.260) 2.348 5.440 ( -1.476 3.168 -5.347) 6.388 5.581 ( -2.717 -1.055 -1.212) 3.156 5.605 ( 3.365 1.013 -2.075) 4.082 5.682 ( 4.418 3.399 2.512) 6.114 5.761 ( -1.367 0.718 -1.925) 2.468 5.793 ( 1.497 3.870 1.851) 4.544 5.843 ( 0.021 0.799 4.423) 4.495 5.891 ( 1.327 6.190 -2.386) 6.765 5.932 ( -0.667 5.709 1.143) 5.861 5.941 ( 0.902 3.692 -2.132) 4.358 5.998 ( -0.655 6.880 -1.580) 7.089 6.042 ( -1.049 6.727 -2.352) 7.203 6.078 ( -0.644 3.004 -1.155) 3.282 6.101 ( -2.518 0.978 0.539) 2.755 6.157 ( 0.420 1.722 -1.508) 2.327 6.236 ( -0.388 2.079 -0.066) 2.116 6.259 ( 2.011 0.585 -2.897) 3.575 6.396 ( -1.339 2.952 3.252) 4.592 6.465 ( -0.045 2.379 -2.802) 3.676 6.527 ( -1.431 -0.215 -1.837) 2.338 6.535 ( -0.486 0.900 -2.401) 2.610 6.629 ( -0.149 0.487 3.551) 3.587 6.706 ( 0.651 1.765 -3.323) 3.818 6.759 ( -1.449 0.182 3.412) 3.711 6.815 ( 1.220 -0.058 0.464) 1.306 6.838 ( 1.440 0.456 0.729) 1.677 6.866 ( -1.167 1.368 -2.862) 3.380 6.905 ( -0.837 -1.038 -0.474) 1.415 6.922 ( 0.261 -1.494 -1.940) 2.462 7.005 ( 0.188 0.073 3.280) 3.286 7.038 ( -0.032 -1.020 1.046) 1.461 7.057 ( -0.203 0.672 1.257) 1.440 7.092 ( 0.402 -1.437 -1.119) 1.865 7.152 ( 1.984 -1.432 1.541) 2.892 7.163 ( -5.565 -1.770 0.443) 5.857 7.323 ( 0.256 -0.020 2.859) 2.871 7.348 ( 7.247 -1.210 2.980) 7.929 7.403 ( 4.671 -0.040 0.054) 4.672 7.481 ( -2.187 0.358 -5.272) 5.719 7.699 ( 0.299 0.578 1.737) 1.855 7.722 ( -2.060 0.777 -0.626) 2.289 7.761 ( -0.497 0.253 1.506) 1.606 7.803 ( -0.080 0.900 -0.818) 1.219 7.938 ( -0.779 -0.301 0.548) 0.999 7.955 ( 0.657 -1.670 -0.567) 1.882 8.029 ( 0.745 1.522 2.427) 2.960 8.080 ( -0.004 -0.572 -1.275) 1.398 8.144 ( -6.650 -3.320 5.879) 9.476 8.213 ( 0.416 -1.190 -0.499) 1.355 8.328 ( -1.358 -1.636 2.662) 3.407 8.348 ( 1.202 -1.297 0.217) 1.782 8.386 ( 1.077 -2.488 -0.658) 2.790 8.445 ( 0.588 -3.769 -3.766) 5.361 8.525 ( 1.671 0.521 3.826) 4.207 8.585 ( -0.817 1.643 -0.633) 1.941 8.641 ( -1.463 -0.989 -0.537) 1.846 8.666 ( 0.583 0.046 -1.726) 1.822 8.709 ( -0.936 -0.934 0.829) 1.561 8.741 ( 0.443 -1.190 -1.787) 2.192 ======================= Grid point 41 (19/32) ======================= q-point: ( 0.20 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -4.181 16.124 18.367) 24.795 0.958 ( -1.326 15.739 -10.622) 19.034 1.018 ( 7.235 13.641 3.978) 15.945 1.221 ( 6.631 2.816 -16.854) 18.329 1.553 ( 20.985 11.993 21.892) 32.611 1.608 ( -7.778 5.106 3.579) 9.969 1.789 ( -12.036 0.840 -2.853) 12.398 1.843 ( -9.648 -2.251 -3.141) 10.393 1.930 ( -5.174 -1.709 1.630) 5.687 1.952 ( -11.095 -0.339 0.036) 11.100 2.005 ( -0.947 3.949 -1.962) 4.510 2.095 ( 7.431 3.903 -4.817) 9.678 2.193 ( -0.695 -1.265 -6.360) 6.522 2.228 ( -0.695 -1.497 0.781) 1.826 2.282 ( 5.959 -4.004 1.398) 7.314 2.335 ( 5.107 -3.235 -1.562) 6.244 2.349 ( 5.812 -0.035 -4.066) 7.093 2.398 ( 3.123 -1.690 2.822) 4.536 2.521 ( 1.802 -0.915 2.574) 3.273 2.558 ( -0.394 -0.470 -2.559) 2.631 2.602 ( 1.629 1.473 -1.641) 2.741 2.685 ( -6.715 -2.473 -3.388) 7.918 2.747 ( 3.227 -1.937 0.709) 3.830 2.772 ( -4.524 -0.118 -2.987) 5.422 2.858 ( -2.657 -4.263 -0.062) 5.024 2.867 ( -1.284 -1.684 1.973) 2.894 2.904 ( -2.651 -1.687 3.102) 4.415 2.995 ( -2.779 -3.758 0.719) 4.729 3.018 ( 0.761 -3.363 -1.264) 3.672 3.056 ( -2.080 -2.607 -0.296) 3.348 3.101 ( -2.453 -1.828 0.419) 3.088 3.150 ( 2.080 -0.766 -0.210) 2.227 3.184 ( -0.704 -1.666 1.135) 2.135 3.223 ( 0.172 -2.070 -4.116) 4.610 3.247 ( -1.052 -3.780 -2.608) 4.711 3.302 ( -2.197 0.839 2.401) 3.361 3.323 ( 2.800 -2.272 1.444) 3.884 3.376 ( -3.754 -0.049 -0.698) 3.819 3.464 ( 4.114 -0.031 -1.434) 4.357 3.491 ( -3.195 -3.142 -0.292) 4.491 3.575 ( 3.595 -2.335 2.035) 4.745 3.610 ( 1.460 -3.241 1.488) 3.854 3.627 ( 3.887 -4.092 -1.212) 5.773 3.660 ( 0.415 0.317 -1.461) 1.552 3.750 ( -1.320 -0.481 -0.374) 1.454 3.762 ( -3.427 -1.556 1.783) 4.165 3.810 ( 1.908 0.323 1.019) 2.187 3.835 ( 0.336 0.631 2.455) 2.557 3.894 ( 4.432 -2.065 3.362) 5.934 3.932 ( 1.847 0.419 -1.917) 2.695 3.955 ( 0.881 1.507 0.546) 1.829 3.970 ( -0.010 -1.411 -2.059) 2.496 4.007 ( 5.806 -1.510 -2.046) 6.338 4.023 ( 0.651 -0.840 1.167) 1.578 4.057 ( 2.162 3.534 -1.449) 4.389 4.124 ( -1.247 -1.592 -0.158) 2.028 4.136 ( -0.150 -4.066 2.066) 4.563 4.154 ( 0.999 -0.805 -0.097) 1.287 4.173 ( 0.390 0.652 -3.336) 3.421 4.204 ( -0.765 0.987 0.220) 1.268 4.242 ( 0.870 -2.585 1.632) 3.178 4.281 ( 0.496 -2.246 0.214) 2.310 4.300 ( 1.999 0.710 -1.393) 2.538 4.363 ( -1.244 -1.161 1.510) 2.275 4.371 ( 1.257 -3.795 -0.105) 3.999 4.445 ( 2.503 0.829 1.866) 3.230 4.474 ( -0.188 -2.261 4.110) 4.695 4.503 ( 3.411 1.212 1.138) 3.795 4.524 ( 2.367 -1.199 -1.427) 3.012 4.564 ( 2.002 -1.657 2.034) 3.300 4.604 ( 0.270 -2.260 -0.744) 2.395 4.627 ( -2.931 -2.779 3.406) 5.283 4.715 ( 3.014 -1.986 -4.305) 5.618 4.729 ( 0.283 -1.663 -1.402) 2.193 4.811 ( -1.651 -1.815 -2.539) 3.531 4.924 ( -2.437 0.659 2.974) 3.901 4.948 ( 2.483 -0.905 -0.290) 2.658 4.977 ( -1.499 1.044 0.177) 1.836 5.050 ( -2.343 3.071 0.692) 3.924 5.069 ( -2.299 1.175 2.227) 3.409 5.094 ( 2.078 0.941 3.208) 3.936 5.152 ( -1.766 -1.967 -0.375) 2.670 5.226 ( -1.580 2.708 1.744) 3.588 5.240 ( -0.535 -2.142 -1.151) 2.490 5.290 ( -2.445 1.398 -0.116) 2.819 5.430 ( 0.097 6.879 -6.215) 9.271 5.567 ( -0.422 4.741 1.495) 4.989 5.609 ( 2.414 -5.465 -2.109) 6.335 5.700 ( -3.471 -3.867 -1.438) 5.392 5.779 ( -1.809 2.234 2.757) 3.983 5.794 ( -1.261 6.399 2.077) 6.845 5.823 ( -0.595 0.205 -0.004) 0.630 5.872 ( -1.103 6.246 -0.394) 6.355 5.921 ( -0.304 3.207 -1.060) 3.392 5.950 ( 0.300 1.410 -2.274) 2.692 5.976 ( -1.436 4.773 -0.960) 5.076 6.012 ( -0.355 8.354 -1.501) 8.495 6.034 ( -3.134 1.060 1.601) 3.676 6.101 ( -0.161 5.428 -1.037) 5.529 6.126 ( -1.373 2.626 0.786) 3.066 6.225 ( 0.315 1.852 -1.266) 2.266 6.298 ( 1.503 0.914 -3.445) 3.868 6.384 ( 0.212 3.072 3.968) 5.023 6.435 ( -1.546 2.114 -0.009) 2.619 6.509 ( -0.364 2.522 1.574) 2.995 6.575 ( 1.709 0.429 -2.690) 3.216 6.617 ( -0.368 -0.525 1.561) 1.688 6.705 ( -2.746 -0.425 1.768) 3.293 6.731 ( 0.337 1.261 -0.519) 1.405 6.813 ( -1.878 -0.880 2.091) 2.945 6.849 ( 0.321 0.365 -1.858) 1.921 6.879 ( 1.626 -0.604 -0.076) 1.736 6.901 ( 1.171 -0.844 -1.149) 1.845 6.929 ( 1.039 -0.931 1.215) 1.850 7.021 ( 0.407 -0.016 1.023) 1.101 7.028 ( -1.312 -1.686 1.761) 2.768 7.037 ( 0.105 1.445 0.198) 1.462 7.078 ( -0.873 0.070 -0.653) 1.092 7.086 ( -1.753 0.852 -1.237) 2.309 7.154 ( -1.977 -0.783 -0.025) 2.126 7.318 ( -0.482 -0.040 2.191) 2.244 7.384 ( 0.157 0.147 -2.539) 2.548 7.462 ( 2.509 -1.485 -4.740) 5.565 7.591 ( 0.970 -3.349 3.704) 5.087 7.664 ( 1.961 0.787 -1.523) 2.605 7.729 ( 0.432 2.429 1.129) 2.713 7.781 ( 2.064 -0.185 -0.113) 2.075 7.802 ( 0.889 1.270 0.693) 1.698 7.922 ( -0.993 -0.773 0.383) 1.316 7.974 ( -0.004 1.035 -1.303) 1.664 8.013 ( -0.753 -0.036 4.558) 4.620 8.077 ( -0.294 -0.783 -0.986) 1.293 8.124 ( 3.310 -3.420 -0.752) 4.819 8.198 ( -1.298 -1.168 0.346) 1.780 8.327 ( 0.159 0.444 0.355) 0.590 8.360 ( 0.290 -1.314 0.316) 1.382 8.412 ( 1.048 -3.781 1.066) 4.065 8.461 ( -0.972 -3.296 -2.380) 4.179 8.563 ( 1.214 0.037 2.759) 3.014 8.587 ( 2.275 0.290 -1.881) 2.966 8.628 ( 0.549 0.422 1.318) 1.489 8.653 ( -0.828 0.397 0.208) 0.941 8.727 ( 2.887 -0.427 -0.896) 3.053 8.794 ( 2.413 -3.026 -0.832) 3.959 ======================= Grid point 42 (20/32) ======================= q-point: ( 0.40 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 13.150 6.448 2.235) 14.816 0.955 ( 6.786 12.767 -2.234) 14.630 1.311 ( 11.499 8.578 8.062) 16.456 1.365 ( 0.054 1.510 -11.655) 11.753 1.432 ( -14.610 3.069 -2.982) 15.223 1.499 ( 3.560 1.245 -5.384) 6.573 1.613 ( -11.700 0.002 3.852) 12.318 1.672 ( -7.172 -2.004 -4.015) 8.460 1.750 ( -8.018 3.091 0.211) 8.596 1.872 ( -7.589 5.679 -4.491) 10.488 1.963 ( 4.056 5.642 4.785) 8.437 2.099 ( -2.743 -1.633 -6.915) 7.616 2.181 ( 2.488 -4.428 5.667) 7.610 2.258 ( 0.434 -2.762 -1.123) 3.013 2.376 ( 3.906 -0.232 4.654) 6.081 2.426 ( 1.824 -3.069 2.621) 4.429 2.481 ( 5.731 -1.593 -1.337) 6.096 2.531 ( -2.907 -3.765 -0.352) 4.770 2.549 ( 1.523 1.685 3.345) 4.044 2.575 ( 1.471 -0.216 -1.610) 2.191 2.585 ( 2.536 -1.416 -2.035) 3.546 2.680 ( -2.062 -0.249 -0.510) 2.139 2.704 ( -0.218 -2.528 -0.342) 2.560 2.736 ( 7.676 3.723 -1.682) 8.695 2.821 ( -0.224 0.841 -2.333) 2.490 2.843 ( -1.856 -1.126 -0.064) 2.172 2.915 ( 1.072 -3.694 0.987) 3.971 2.958 ( -3.901 -6.440 -1.545) 7.686 2.995 ( -1.783 -1.495 1.182) 2.610 3.048 ( 1.613 -2.828 5.300) 6.220 3.089 ( -1.110 -0.124 -0.779) 1.362 3.107 ( -0.011 -1.360 0.831) 1.594 3.170 ( -3.053 -1.079 0.532) 3.282 3.224 ( -2.346 -2.162 3.668) 4.862 3.267 ( 2.915 0.273 -1.523) 3.300 3.280 ( 1.988 0.578 -2.864) 3.534 3.307 ( -0.573 0.341 -2.393) 2.484 3.376 ( -0.420 0.059 -0.009) 0.424 3.486 ( 2.356 -2.997 0.682) 3.873 3.545 ( 3.947 0.206 -0.804) 4.033 3.568 ( -2.412 -2.016 -0.282) 3.156 3.597 ( -3.147 -0.294 0.903) 3.288 3.643 ( 1.612 -0.170 1.197) 2.015 3.707 ( 1.288 -0.981 -0.614) 1.732 3.767 ( 1.182 -0.798 2.542) 2.915 3.784 ( 3.141 -3.116 1.859) 4.799 3.844 ( 2.158 -0.723 -0.710) 2.384 3.870 ( -4.530 0.350 -0.531) 4.575 3.902 ( 1.069 -1.428 2.918) 3.420 3.917 ( -1.415 -2.983 0.847) 3.409 3.963 ( 0.164 1.875 -3.597) 4.060 3.998 ( 1.973 -2.134 -0.869) 3.033 4.030 ( -1.516 -0.642 -1.220) 2.049 4.063 ( -0.250 -4.164 -0.578) 4.212 4.088 ( -0.563 -0.905 0.059) 1.067 4.121 ( 3.349 1.692 -1.108) 3.913 4.131 ( -1.575 -0.113 1.437) 2.135 4.174 ( 2.377 -1.304 -0.010) 2.711 4.192 ( -1.492 2.148 0.770) 2.727 4.227 ( 2.749 -2.640 -2.015) 4.311 4.258 ( 0.947 1.313 -1.661) 2.319 4.290 ( -0.769 -4.698 -0.542) 4.791 4.317 ( 0.753 -0.969 -1.622) 2.034 4.337 ( -3.277 -0.845 2.665) 4.308 4.369 ( 3.407 0.741 -0.237) 3.495 4.442 ( -1.099 2.094 0.187) 2.373 4.479 ( 0.741 1.187 0.324) 1.436 4.516 ( -0.177 -0.561 0.146) 0.606 4.551 ( -0.348 2.795 -0.165) 2.821 4.598 ( -1.008 -0.805 -1.733) 2.160 4.629 ( 0.113 -2.604 2.226) 3.428 4.639 ( 1.027 -3.166 -0.654) 3.392 4.688 ( -0.701 -4.949 -1.083) 5.114 4.701 ( -1.330 0.086 -2.125) 2.508 4.866 ( 1.448 -0.822 -0.212) 1.679 4.885 ( 0.506 -2.226 -0.426) 2.322 4.950 ( 0.201 0.408 3.229) 3.261 5.003 ( 1.189 0.865 2.455) 2.861 5.011 ( -1.398 -1.068 2.920) 3.409 5.027 ( 1.239 1.660 2.150) 2.985 5.107 ( -1.697 -0.938 -0.015) 1.939 5.153 ( 1.199 0.049 0.981) 1.550 5.204 ( -1.450 3.059 -0.443) 3.414 5.218 ( -0.586 -0.716 -2.422) 2.593 5.314 ( 3.331 1.360 3.369) 4.929 5.437 ( 1.214 3.433 -2.512) 4.424 5.501 ( -6.727 3.641 5.633) 9.500 5.621 ( -1.512 0.703 -4.694) 4.981 5.709 ( 2.934 -1.402 0.138) 3.254 5.726 ( 1.987 0.003 -2.073) 2.872 5.786 ( -0.516 -1.891 0.446) 2.010 5.816 ( -1.544 -2.974 -1.230) 3.570 5.868 ( 1.053 3.217 -0.023) 3.385 5.897 ( -2.584 2.052 1.152) 3.495 5.920 ( -1.658 0.990 -1.622) 2.522 5.952 ( -0.144 2.441 3.919) 4.620 5.985 ( -0.091 5.252 -2.315) 5.740 6.020 ( -0.109 6.379 -1.508) 6.556 6.062 ( -1.331 6.063 -1.940) 6.503 6.094 ( -2.122 3.910 -1.765) 4.787 6.264 ( 2.479 3.613 0.266) 4.389 6.309 ( -0.974 1.398 0.382) 1.746 6.380 ( -1.458 3.085 3.163) 4.653 6.419 ( 0.774 0.700 -2.157) 2.396 6.502 ( 0.510 2.021 3.389) 3.979 6.578 ( -0.721 0.000 1.061) 1.283 6.626 ( 0.800 1.382 0.709) 1.747 6.684 ( -0.561 -0.179 4.695) 4.732 6.717 ( -0.144 0.914 -2.129) 2.322 6.794 ( 0.289 -1.492 0.377) 1.566 6.852 ( -0.013 -0.205 -2.257) 2.267 6.904 ( 0.919 1.044 0.443) 1.460 6.928 ( 0.210 -1.422 -2.503) 2.887 6.967 ( 1.203 -0.910 0.955) 1.785 6.996 ( -2.011 -0.695 0.502) 2.186 7.012 ( -0.968 -0.052 -2.450) 2.635 7.022 ( -0.984 0.350 -0.916) 1.389 7.055 ( 0.033 1.505 -0.333) 1.541 7.084 ( 0.411 0.614 0.316) 0.804 7.118 ( -0.392 -0.133 -2.050) 2.092 7.311 ( -0.294 -0.194 2.076) 2.106 7.377 ( -0.414 -0.306 -3.090) 3.133 7.519 ( -1.825 -2.048 6.314) 6.884 7.545 ( 1.632 -0.800 -0.260) 1.836 7.700 ( -1.341 2.584 2.856) 4.078 7.755 ( 2.452 1.419 -5.587) 6.264 7.815 ( 1.559 -0.271 1.706) 2.327 7.863 ( 3.237 1.543 -1.817) 4.020 7.893 ( -1.450 -1.874 1.397) 2.750 7.952 ( -1.073 1.423 -1.623) 2.410 8.023 ( 0.273 -1.194 2.482) 2.768 8.080 ( 0.547 -0.216 -2.267) 2.342 8.165 ( -1.009 -1.475 0.263) 1.806 8.172 ( 0.571 -3.441 -0.933) 3.611 8.334 ( 0.509 0.448 -0.118) 0.688 8.366 ( -0.655 -0.221 -0.162) 0.710 8.415 ( -0.683 -1.942 0.127) 2.062 8.423 ( -0.117 -3.419 0.059) 3.422 8.590 ( 0.140 -0.437 4.994) 5.015 8.628 ( -0.619 -0.445 1.955) 2.098 8.640 ( 1.865 -0.137 -0.981) 2.111 8.675 ( 2.568 0.183 -3.936) 4.703 8.791 ( 2.594 -1.905 -1.175) 3.426 8.811 ( -0.770 -2.711 -0.046) 2.818 ======================= Grid point 43 (21/32) ======================= q-point: (-0.40 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -16.263 10.890 -9.303) 21.671 1.075 ( 7.815 6.887 -1.785) 10.568 1.086 ( -16.456 0.388 7.535) 18.103 1.380 ( 11.383 2.283 0.118) 11.611 1.447 ( 2.708 2.944 -4.228) 5.820 1.526 ( 1.777 -1.421 -1.741) 2.865 1.615 ( 0.183 5.913 -5.996) 8.423 1.704 ( 3.856 3.671 0.926) 5.404 1.754 ( 10.177 1.401 -1.136) 10.335 1.787 ( 8.098 6.200 0.205) 10.201 1.994 ( 1.216 5.214 2.420) 5.875 2.052 ( -2.578 -2.907 -1.899) 4.325 2.155 ( -6.255 2.830 3.845) 7.869 2.289 ( 2.074 -4.607 -2.430) 5.607 2.398 ( -4.334 -0.250 3.455) 5.549 2.438 ( 1.755 -0.082 2.096) 2.736 2.466 ( -3.200 0.159 0.164) 3.209 2.506 ( -0.195 -2.445 -0.609) 2.527 2.538 ( -2.773 -2.178 0.665) 3.589 2.591 ( -1.711 -3.864 -2.030) 4.688 2.636 ( 4.056 -3.966 0.733) 5.719 2.651 ( -7.544 -1.549 2.499) 8.096 2.683 ( -1.972 -1.275 -2.835) 3.681 2.779 ( -0.351 -2.621 -5.312) 5.933 2.806 ( 2.712 0.974 1.279) 3.152 2.836 ( -2.627 2.117 0.233) 3.382 2.912 ( 1.636 -2.757 -1.087) 3.385 2.967 ( 2.141 -5.513 -0.791) 5.967 2.988 ( -0.363 -0.756 0.499) 0.976 3.036 ( 3.406 -0.169 2.142) 4.027 3.086 ( -1.859 -3.021 0.828) 3.643 3.110 ( 0.265 -1.714 7.008) 7.219 3.170 ( 1.523 -1.283 -0.370) 2.025 3.211 ( 1.299 -0.326 1.008) 1.677 3.265 ( -0.876 -0.016 -5.011) 5.087 3.285 ( -4.475 0.916 1.229) 4.730 3.328 ( 0.305 -1.170 -2.079) 2.405 3.373 ( 3.731 -0.659 -1.842) 4.213 3.510 ( -1.100 -1.669 2.497) 3.199 3.521 ( -2.326 -1.606 -1.565) 3.231 3.569 ( 0.280 -1.284 0.144) 1.322 3.616 ( 2.670 -0.003 -0.669) 2.752 3.686 ( -1.695 -2.364 -0.835) 3.027 3.705 ( -2.658 -1.021 1.323) 3.140 3.747 ( -1.611 -0.441 2.474) 2.985 3.767 ( -1.567 -2.381 3.051) 4.175 3.822 ( 1.802 1.150 1.460) 2.589 3.835 ( -2.180 -0.172 -2.631) 3.421 3.887 ( -0.740 -1.879 2.341) 3.091 3.929 ( -0.014 -1.048 0.783) 1.308 3.965 ( -0.744 0.360 -1.211) 1.466 4.020 ( 2.077 -0.902 -1.464) 2.697 4.042 ( 1.717 -2.060 -2.309) 3.539 4.054 ( -0.588 -3.307 -1.024) 3.512 4.092 ( -0.202 0.447 1.077) 1.183 4.100 ( -2.607 1.955 1.573) 3.619 4.149 ( 0.173 -0.632 0.198) 0.684 4.174 ( -0.816 0.861 -0.898) 1.488 4.199 ( -1.379 -0.477 0.440) 1.524 4.221 ( -0.772 -0.685 -2.747) 2.935 4.263 ( -0.697 -0.022 0.623) 0.935 4.285 ( 2.272 -1.296 0.400) 2.646 4.289 ( 0.200 -3.456 -1.001) 3.604 4.352 ( -1.861 2.660 -2.256) 3.953 4.382 ( -0.297 -4.776 -0.087) 4.786 4.479 ( 3.804 0.873 -3.018) 4.934 4.496 ( 0.803 0.034 2.819) 2.932 4.537 ( -1.065 -1.611 0.943) 2.149 4.553 ( 1.518 0.003 -2.907) 3.280 4.575 ( 0.694 2.999 -1.519) 3.433 4.606 ( -0.947 1.256 2.144) 2.659 4.649 ( -0.046 -1.025 0.543) 1.161 4.661 ( 0.188 -4.699 0.701) 4.754 4.713 ( -0.051 -4.203 -3.134) 5.243 4.824 ( -2.004 -3.132 0.585) 3.764 4.914 ( 0.037 0.088 1.142) 1.146 4.968 ( 1.301 1.063 0.712) 1.825 4.972 ( -1.991 -2.666 4.110) 5.288 5.007 ( -2.180 0.929 1.888) 3.030 5.080 ( 3.001 -1.346 1.748) 3.725 5.118 ( -1.116 0.978 2.535) 2.937 5.137 ( 0.395 2.959 -2.478) 3.880 5.206 ( 2.317 -1.284 -1.981) 3.308 5.223 ( 1.298 3.275 -0.694) 3.590 5.360 ( -2.660 2.502 1.324) 3.884 5.432 ( -1.399 5.191 -4.117) 6.772 5.445 ( 3.572 3.609 8.547) 9.941 5.584 ( -0.204 -0.458 -0.925) 1.052 5.674 ( -4.681 -1.492 0.427) 4.931 5.740 ( -0.730 -5.501 -1.268) 5.692 5.774 ( -0.524 -1.132 -0.302) 1.283 5.835 ( 1.125 2.441 0.249) 2.699 5.884 ( 0.596 2.028 -1.920) 2.856 5.896 ( 2.869 1.205 -0.805) 3.214 5.907 ( 1.008 1.004 -0.547) 1.524 5.987 ( -0.810 5.070 1.140) 5.260 5.999 ( 0.884 6.494 -3.513) 7.436 6.021 ( 3.499 2.612 2.327) 4.947 6.061 ( 0.187 6.120 -1.207) 6.240 6.091 ( 3.786 2.649 -3.179) 5.608 6.252 ( -2.518 2.713 0.255) 3.710 6.287 ( -1.575 4.115 0.894) 4.496 6.394 ( 3.150 1.790 0.025) 3.623 6.446 ( -0.018 -0.798 3.586) 3.673 6.514 ( 1.112 2.289 -0.894) 2.697 6.572 ( -0.712 1.102 -1.255) 1.816 6.648 ( 0.290 0.898 1.483) 1.758 6.668 ( 1.031 -0.612 4.141) 4.311 6.741 ( 1.517 1.856 -0.308) 2.417 6.800 ( -1.302 -1.544 -3.006) 3.622 6.851 ( 0.698 -0.624 1.848) 2.072 6.891 ( -0.455 -0.134 -2.723) 2.764 6.920 ( -0.035 0.333 0.866) 0.928 6.946 ( -2.149 -0.051 -1.092) 2.411 6.971 ( -1.610 -0.684 0.297) 1.775 7.002 ( 0.783 -0.115 1.680) 1.857 7.027 ( -0.147 0.846 -0.402) 0.948 7.063 ( 1.363 -0.895 -1.601) 2.285 7.087 ( 0.304 -0.320 0.396) 0.593 7.128 ( 0.624 1.301 -3.206) 3.516 7.312 ( 0.213 -0.219 2.262) 2.282 7.369 ( 0.064 -0.097 -2.770) 2.772 7.443 ( -4.254 -1.538 6.008) 7.521 7.604 ( 1.063 -0.601 0.749) 1.432 7.661 ( -1.211 2.813 1.882) 3.595 7.788 ( 0.976 1.427 -2.591) 3.115 7.831 ( -0.969 1.406 0.000) 1.708 7.840 ( -2.475 -2.053 -0.508) 3.256 7.932 ( 1.797 -0.430 -1.142) 2.172 7.940 ( 0.660 0.585 -1.337) 1.602 8.021 ( -0.565 -0.605 2.671) 2.797 8.095 ( 1.024 1.334 -3.492) 3.876 8.135 ( -0.716 -3.537 1.229) 3.812 8.193 ( 1.012 -2.366 -0.948) 2.742 8.338 ( -0.423 0.343 0.753) 0.929 8.346 ( -0.274 -0.428 -0.297) 0.588 8.413 ( 0.333 -1.999 0.189) 2.035 8.441 ( 1.133 -3.082 -0.792) 3.378 8.567 ( -2.326 -1.259 4.186) 4.952 8.624 ( -0.151 1.544 0.833) 1.761 8.659 ( 0.116 -0.783 -0.710) 1.063 8.712 ( 0.692 -1.741 -4.227) 4.624 8.765 ( -2.760 -1.519 0.695) 3.227 8.826 ( 0.338 -3.241 -1.090) 3.436 ======================= Grid point 44 (22/32) ======================= q-point: (-0.20 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -3.514 19.673 7.831) 21.464 0.788 ( -10.254 7.793 16.600) 21.010 1.140 ( 3.616 8.808 -15.412) 18.116 1.343 ( -8.981 7.424 -17.283) 20.844 1.583 ( -11.873 16.207 18.058) 27.013 1.665 ( 11.121 4.126 6.147) 13.360 1.700 ( 6.381 2.525 1.285) 6.982 1.819 ( 5.170 0.166 5.230) 7.356 1.875 ( 6.894 -0.982 2.422) 7.372 1.954 ( 5.891 1.446 -1.301) 6.204 1.968 ( -1.363 2.940 -8.065) 8.691 2.033 ( 0.743 2.407 -0.933) 2.686 2.183 ( 5.607 -1.061 -2.220) 6.123 2.270 ( -3.314 1.000 -3.563) 4.968 2.304 ( -1.739 -4.224 -0.006) 4.568 2.361 ( -6.374 -2.413 -3.956) 7.880 2.379 ( -1.869 -1.321 -3.755) 4.397 2.453 ( -4.613 -3.155 -0.150) 5.590 2.478 ( -7.328 0.721 1.392) 7.494 2.529 ( 1.545 -1.425 2.677) 3.404 2.632 ( 1.586 -1.551 3.301) 3.977 2.667 ( 2.045 -1.868 -2.005) 3.420 2.686 ( -0.186 -3.571 -6.026) 7.007 2.781 ( 4.547 -3.346 0.531) 5.670 2.852 ( 1.107 -3.361 0.168) 3.543 2.881 ( 3.171 -2.796 1.057) 4.358 2.976 ( 0.769 -2.353 0.352) 2.501 2.989 ( 3.690 -0.588 -2.859) 4.705 3.012 ( 1.907 -3.047 0.210) 3.601 3.025 ( -0.124 -2.110 1.763) 2.753 3.115 ( -0.783 -1.393 3.272) 3.641 3.148 ( -1.902 -3.396 -0.489) 3.923 3.158 ( 3.893 -1.819 -0.908) 4.392 3.185 ( -1.118 -0.021 -2.036) 2.323 3.262 ( 1.058 -0.262 -1.517) 1.868 3.273 ( 0.506 0.267 2.970) 3.024 3.330 ( 0.538 -1.276 -2.475) 2.836 3.426 ( 0.001 -2.401 -0.208) 2.410 3.473 ( -0.080 -2.172 -0.853) 2.335 3.475 ( -0.022 -2.956 0.526) 3.003 3.565 ( -0.688 -4.055 1.550) 4.395 3.598 ( -4.233 -5.927 2.671) 7.758 3.634 ( -3.511 0.857 -1.739) 4.011 3.683 ( -0.412 1.299 -1.227) 1.834 3.728 ( -0.748 -3.255 0.472) 3.373 3.766 ( 0.965 -0.668 1.295) 1.748 3.801 ( 1.836 0.598 -0.042) 1.931 3.857 ( -0.838 0.019 1.390) 1.623 3.859 ( -0.945 1.082 3.565) 3.844 3.897 ( -1.781 0.766 -0.504) 2.003 3.945 ( -3.979 -2.024 0.184) 4.468 3.975 ( -0.555 1.135 0.940) 1.575 4.020 ( -3.607 0.555 -1.928) 4.128 4.054 ( -0.838 2.561 -0.393) 2.723 4.082 ( -0.301 0.816 0.622) 1.069 4.097 ( 1.093 -2.479 -0.553) 2.765 4.135 ( -1.765 -0.643 -2.564) 3.178 4.169 ( 1.513 -1.559 -1.154) 2.460 4.190 ( 0.425 -0.682 -0.005) 0.803 4.204 ( -2.238 -2.523 0.417) 3.398 4.247 ( 0.349 -1.098 -1.099) 1.592 4.281 ( -0.573 0.024 0.217) 0.613 4.290 ( -3.645 -1.235 0.466) 3.877 4.332 ( 0.065 -3.653 1.534) 3.963 4.372 ( 0.110 -1.187 2.645) 2.902 4.452 ( -5.530 -3.251 1.896) 6.689 4.460 ( -4.493 -1.731 0.619) 4.854 4.508 ( -1.288 -1.776 -0.124) 2.197 4.558 ( 0.327 -0.669 -1.213) 1.423 4.600 ( 1.597 -1.259 -0.913) 2.230 4.629 ( -1.445 -2.124 0.801) 2.691 4.646 ( -0.081 1.092 -0.575) 1.237 4.669 ( -2.420 -1.546 0.385) 2.897 4.748 ( 6.571 -0.918 -2.841) 7.217 4.806 ( -0.430 -4.912 -1.796) 5.247 4.872 ( -3.348 -1.661 4.897) 6.160 4.966 ( 0.509 -2.435 2.882) 3.807 4.976 ( 1.478 4.049 -1.204) 4.475 5.048 ( 3.621 1.504 0.819) 4.006 5.070 ( -0.991 1.192 0.789) 1.739 5.096 ( -0.912 1.174 0.357) 1.529 5.155 ( 0.317 2.027 1.186) 2.369 5.233 ( 0.649 4.324 1.408) 4.594 5.274 ( 1.494 3.369 -1.732) 4.072 5.329 ( 0.063 -2.660 -1.497) 3.053 5.425 ( 4.308 4.320 -8.153) 10.183 5.540 ( 2.650 6.288 1.793) 7.055 5.558 ( -1.481 -2.326 3.012) 4.083 5.658 ( 1.966 -2.869 1.609) 3.833 5.739 ( 0.981 -1.247 2.635) 3.075 5.796 ( 1.655 -0.170 1.295) 2.109 5.825 ( -1.603 4.027 0.460) 4.359 5.901 ( 1.369 5.455 -0.601) 5.656 5.909 ( -0.711 6.282 -2.072) 6.653 5.923 ( 0.205 3.317 -0.433) 3.352 5.993 ( 1.040 4.229 -1.891) 4.748 6.036 ( 2.866 4.623 -0.624) 5.475 6.069 ( 1.083 3.104 -0.189) 3.293 6.113 ( 3.023 3.752 -1.491) 5.044 6.142 ( -0.577 3.218 -0.815) 3.369 6.229 ( 0.745 1.084 -1.757) 2.195 6.251 ( -1.038 2.391 -1.009) 2.795 6.423 ( -1.612 1.246 4.993) 5.393 6.456 ( 1.532 -0.181 -1.663) 2.268 6.533 ( -0.657 1.553 -4.025) 4.364 6.562 ( 1.511 3.983 -1.568) 4.540 6.631 ( -1.548 -2.519 -0.018) 2.957 6.730 ( 2.567 -0.534 3.062) 4.032 6.737 ( -1.728 0.352 -1.272) 2.174 6.787 ( 1.582 1.247 -0.292) 2.036 6.855 ( -2.148 -0.753 1.343) 2.643 6.897 ( 0.140 -0.563 -1.919) 2.005 6.903 ( -1.380 0.893 -3.098) 3.507 6.924 ( 0.642 -0.242 2.402) 2.498 6.980 ( 3.125 -0.365 3.973) 5.068 7.017 ( 0.133 -1.470 2.756) 3.126 7.030 ( 1.399 0.251 0.215) 1.437 7.086 ( 0.384 -0.508 -1.580) 1.704 7.110 ( 1.989 -0.768 -0.657) 2.231 7.134 ( 1.414 -0.004 0.473) 1.491 7.321 ( 0.214 -0.279 2.498) 2.523 7.343 ( -5.062 -1.419 4.069) 6.648 7.378 ( 0.295 0.840 -2.009) 2.198 7.560 ( -3.719 1.598 0.237) 4.055 7.678 ( 1.197 0.463 0.516) 1.383 7.776 ( -2.295 -0.544 0.252) 2.372 7.787 ( -2.009 1.555 1.159) 2.793 7.806 ( -0.328 1.326 -3.269) 3.543 7.945 ( 0.335 -1.056 -0.980) 1.479 7.956 ( -0.210 -0.777 -0.089) 0.809 8.016 ( -0.021 0.018 3.633) 3.633 8.092 ( -0.674 1.583 -1.243) 2.122 8.170 ( 3.204 -3.425 -3.537) 5.874 8.207 ( 0.043 -2.171 0.100) 2.174 8.330 ( -0.116 0.043 0.967) 0.975 8.352 ( 0.775 -2.625 -0.023) 2.737 8.416 ( -1.621 -4.073 0.312) 4.395 8.451 ( -0.111 -3.361 -1.695) 3.766 8.515 ( -2.028 -0.583 2.597) 3.346 8.610 ( -1.249 2.061 -0.597) 2.483 8.657 ( 0.148 -0.518 -0.217) 0.581 8.680 ( -2.341 -1.357 -0.866) 2.841 8.722 ( -1.475 -1.625 -0.540) 2.260 8.797 ( -2.847 -3.319 -1.533) 4.634 ======================= Grid point 45 (23/32) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 5.368 17.929 11.893) 22.174 1.162 ( 4.290 20.960 9.009) 23.214 1.384 ( -4.549 12.277 -12.731) 18.262 1.419 ( -1.752 12.979 -12.555) 18.143 1.695 ( -6.687 19.345 15.089) 25.428 1.828 ( 0.075 1.352 2.988) 3.281 1.856 ( 4.135 -1.595 2.389) 5.035 1.912 ( -0.417 0.813 2.433) 2.599 1.986 ( -4.398 -1.765 1.329) 4.922 2.012 ( 2.577 0.370 -1.463) 2.986 2.024 ( 4.978 2.046 -2.511) 5.939 2.059 ( 1.080 -0.406 1.404) 1.817 2.148 ( -0.517 -2.211 0.512) 2.327 2.176 ( -3.316 -1.747 -1.270) 3.958 2.229 ( 2.751 1.103 -4.937) 5.758 2.248 ( -6.418 -2.320 -0.875) 6.880 2.338 ( -3.071 -1.219 -2.559) 4.179 2.375 ( 2.963 -2.010 -4.363) 5.644 2.451 ( 2.317 0.150 2.721) 3.576 2.467 ( -0.168 -2.155 -1.443) 2.599 2.571 ( 0.302 -1.295 0.190) 1.344 2.596 ( -0.178 -2.624 -3.043) 4.022 2.696 ( 6.086 -4.000 1.361) 7.409 2.768 ( -0.732 -6.432 0.519) 6.494 2.782 ( 1.781 -1.046 1.183) 2.381 2.866 ( -6.081 -3.007 -0.524) 6.804 2.906 ( 1.030 -2.740 -0.922) 3.069 2.949 ( 1.819 -4.416 -1.815) 5.109 3.002 ( -0.605 -4.134 -0.095) 4.179 3.023 ( 2.329 -3.321 -0.227) 4.062 3.045 ( -0.676 -2.875 -1.584) 3.352 3.082 ( -1.917 -0.462 -3.128) 3.698 3.149 ( -1.216 0.699 1.658) 2.172 3.208 ( 1.274 1.308 -3.499) 3.947 3.259 ( -1.229 -4.346 3.720) 5.851 3.292 ( 0.831 -0.535 1.788) 2.042 3.345 ( 1.999 -1.728 0.097) 2.644 3.368 ( -4.745 -1.742 -0.066) 5.056 3.391 ( 0.116 -3.970 -1.968) 4.433 3.418 ( 3.865 -1.702 -1.607) 4.518 3.461 ( 4.010 -1.556 0.505) 4.331 3.542 ( -2.748 -1.479 -6.489) 7.200 3.581 ( -3.175 1.496 2.915) 4.562 3.648 ( 2.855 -2.070 5.110) 6.209 3.664 ( 0.616 0.016 -3.334) 3.391 3.731 ( 0.582 -2.348 -1.630) 2.917 3.804 ( -0.989 -0.410 3.133) 3.311 3.838 ( -1.192 -1.994 0.860) 2.477 3.851 ( 0.345 1.569 1.098) 1.946 3.882 ( 0.303 -5.333 0.641) 5.380 3.892 ( -0.553 -2.566 1.112) 2.851 3.923 ( -0.534 -0.220 0.482) 0.752 3.978 ( -0.599 0.692 -3.851) 3.958 3.994 ( -0.071 -3.233 -3.034) 4.435 4.069 ( -1.074 -0.215 2.477) 2.708 4.076 ( 0.603 -3.261 3.177) 4.592 4.105 ( 1.091 0.309 0.039) 1.134 4.140 ( -2.906 -1.536 0.933) 3.417 4.151 ( -0.026 -0.738 -2.162) 2.284 4.189 ( 3.808 -4.305 -1.386) 5.913 4.206 ( 0.756 -0.937 1.328) 1.792 4.241 ( -1.494 -2.688 -0.919) 3.210 4.251 ( 0.581 -1.166 0.708) 1.482 4.291 ( 1.170 0.672 -1.630) 2.116 4.334 ( -2.183 2.585 2.661) 4.304 4.368 ( 0.963 -0.883 -1.013) 1.653 4.401 ( -1.241 0.593 6.595) 6.737 4.447 ( 1.423 0.458 3.275) 3.600 4.509 ( -0.902 -4.634 1.370) 4.916 4.556 ( 0.071 0.563 -1.850) 1.935 4.626 ( -1.738 1.238 -1.078) 2.391 4.647 ( 2.272 -1.839 -1.839) 3.453 4.670 ( -1.152 1.322 -2.820) 3.321 4.724 ( 0.075 -0.853 -0.901) 1.243 4.806 ( -0.931 -0.347 0.970) 1.388 4.843 ( 1.841 -0.113 -0.421) 1.892 4.921 ( 0.252 -2.811 3.494) 4.491 4.985 ( -1.443 -3.581 -1.842) 4.277 5.054 ( 0.371 -1.838 3.165) 3.679 5.070 ( -0.649 -0.781 0.253) 1.046 5.104 ( -0.285 -1.257 1.570) 2.031 5.131 ( -0.612 -4.145 -1.179) 4.352 5.233 ( 1.831 -4.231 2.632) 5.308 5.269 ( -2.326 -0.497 1.499) 2.811 5.351 ( -2.778 -0.079 1.016) 2.959 5.520 ( 5.072 7.200 -7.853) 11.800 5.606 ( -4.911 4.239 1.146) 6.588 5.662 ( 1.380 5.026 -3.000) 6.014 5.764 ( -1.440 -1.521 4.809) 5.245 5.784 ( 6.014 3.867 3.851) 8.121 5.867 ( -1.187 3.854 1.061) 4.170 5.911 ( 3.447 5.283 0.994) 6.386 5.979 ( 0.965 2.138 4.094) 4.718 6.004 ( -0.095 2.813 -2.363) 3.676 6.050 ( -1.600 4.933 -8.408) 9.879 6.064 ( -3.626 0.003 -2.105) 4.193 6.110 ( -0.005 2.717 0.480) 2.759 6.155 ( -2.142 3.497 -2.902) 5.023 6.219 ( 1.058 4.827 -1.657) 5.212 6.231 ( 0.054 6.623 -1.743) 6.848 6.289 ( 1.658 3.710 0.967) 4.177 6.307 ( -0.352 4.873 -0.113) 4.887 6.487 ( -1.675 5.829 1.312) 6.205 6.510 ( 1.844 1.179 -1.328) 2.560 6.531 ( -0.754 0.790 -1.436) 1.804 6.546 ( 1.061 0.469 -2.349) 2.620 6.642 ( -1.639 1.267 5.739) 6.101 6.727 ( 0.549 0.626 -2.677) 2.803 6.761 ( -0.905 -0.312 3.457) 3.587 6.813 ( -0.593 -0.529 0.641) 1.021 6.842 ( 1.544 0.004 0.500) 1.623 6.864 ( 0.264 -2.474 1.076) 2.711 6.887 ( 0.080 -0.640 -1.018) 1.205 6.901 ( -1.428 -0.046 -4.502) 4.723 6.974 ( -0.089 -2.846 1.503) 3.220 7.004 ( 0.288 -1.985 0.137) 2.011 7.056 ( -1.843 -1.836 0.783) 2.717 7.072 ( 1.935 0.403 0.645) 2.079 7.117 ( 0.570 -1.387 0.860) 1.729 7.141 ( -0.581 -0.787 -1.471) 1.767 7.326 ( -0.097 0.280 3.377) 3.390 7.345 ( 6.869 0.370 5.318) 8.695 7.410 ( -0.451 1.090 -2.381) 2.657 7.484 ( -2.727 0.011 -5.131) 5.811 7.721 ( 0.145 2.089 2.270) 3.089 7.759 ( -0.911 2.882 -1.153) 3.235 7.782 ( -0.495 2.004 2.813) 3.489 7.832 ( -0.363 1.808 -1.235) 2.219 7.918 ( 0.214 -1.856 0.955) 2.098 7.935 ( -0.944 -0.215 -0.387) 1.043 7.989 ( 1.147 -3.624 2.172) 4.378 8.031 ( -0.344 -4.535 -1.387) 4.755 8.157 ( -3.599 2.166 2.682) 4.983 8.221 ( 1.067 1.107 -1.026) 1.849 8.267 ( 0.726 -3.839 1.769) 4.289 8.331 ( 1.522 -3.164 -2.231) 4.160 8.349 ( -0.022 0.400 0.710) 0.815 8.385 ( -0.095 -0.846 -2.005) 2.178 8.548 ( 0.897 1.822 2.466) 3.195 8.611 ( -1.379 0.631 -2.835) 3.215 8.634 ( -0.081 0.686 1.286) 1.460 8.672 ( 0.671 0.456 -1.437) 1.650 8.699 ( -1.216 -0.242 0.421) 1.309 8.718 ( 0.603 -1.096 -0.971) 1.583 ======================= Grid point 46 (24/32) ======================= q-point: ( 0.20 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -8.951 19.192 10.610) 23.686 1.276 ( 1.112 14.826 -4.860) 15.642 1.294 ( 2.719 13.870 0.837) 14.159 1.351 ( 1.066 10.846 -11.792) 16.057 1.710 ( -7.671 3.835 2.089) 8.827 1.744 ( -7.942 -2.466 0.352) 8.324 1.793 ( -9.674 -0.269 -0.518) 9.691 1.854 ( 4.057 4.534 3.722) 7.132 1.913 ( -1.386 4.461 2.598) 5.345 1.963 ( -4.730 2.409 5.822) 7.879 2.079 ( -3.619 1.879 -2.786) 4.939 2.095 ( 0.457 -1.152 -1.406) 1.875 2.162 ( 2.509 -3.500 -0.570) 4.344 2.216 ( 1.349 1.742 2.641) 3.439 2.233 ( 1.683 -2.934 1.846) 3.853 2.288 ( 4.822 -0.941 0.329) 4.924 2.321 ( 0.722 -1.868 -4.420) 4.852 2.410 ( 9.177 2.569 -3.521) 10.160 2.508 ( 2.294 -1.579 1.780) 3.305 2.540 ( 1.291 -1.191 -0.965) 2.004 2.557 ( -1.683 -3.362 -0.493) 3.792 2.658 ( 2.465 -1.387 -4.373) 5.208 2.697 ( 0.183 -1.743 0.101) 1.756 2.762 ( -0.950 -2.353 -3.697) 4.484 2.776 ( -3.190 -3.418 0.641) 4.719 2.828 ( -0.010 -1.178 3.624) 3.811 2.867 ( -0.336 -2.061 -0.341) 2.116 2.894 ( -4.083 -4.969 -1.544) 6.614 2.962 ( -2.952 -4.740 -1.600) 5.809 3.020 ( -0.075 -0.646 0.928) 1.133 3.036 ( -1.669 -3.611 -0.379) 3.995 3.100 ( 0.471 -4.288 -1.180) 4.472 3.126 ( 2.622 -1.512 1.396) 3.333 3.191 ( -1.349 -1.589 0.558) 2.158 3.206 ( -1.646 -1.184 -0.890) 2.214 3.271 ( 0.285 -2.535 2.653) 3.680 3.300 ( -0.006 -0.991 -1.945) 2.183 3.365 ( -2.146 -0.960 -0.499) 2.404 3.414 ( -1.799 -3.368 -0.141) 3.821 3.453 ( 3.622 -1.007 -1.902) 4.213 3.519 ( 0.534 -0.892 1.871) 2.141 3.586 ( 6.026 0.782 -3.569) 7.047 3.600 ( 4.710 0.147 0.508) 4.740 3.670 ( 0.994 0.197 -1.695) 1.975 3.706 ( -2.573 -2.448 3.113) 4.723 3.751 ( -1.119 -0.230 0.019) 1.143 3.802 ( 1.425 -0.702 2.545) 3.000 3.841 ( 3.427 -1.115 -2.085) 4.163 3.872 ( 1.143 -2.178 0.683) 2.553 3.901 ( 1.624 -3.693 0.083) 4.035 3.926 ( 1.239 0.326 0.659) 1.441 3.944 ( 2.893 -4.350 1.037) 5.326 4.010 ( 1.481 2.292 -2.259) 3.542 4.017 ( 2.173 0.837 -0.415) 2.366 4.055 ( -0.802 -1.888 2.060) 2.908 4.064 ( 0.335 -1.952 1.042) 2.238 4.095 ( -0.384 -1.000 0.319) 1.117 4.128 ( 0.154 -1.861 1.695) 2.522 4.177 ( 1.990 0.957 -1.356) 2.591 4.218 ( 0.411 -0.507 -1.514) 1.649 4.240 ( 0.013 0.729 0.296) 0.787 4.265 ( 2.376 -3.503 -0.519) 4.265 4.296 ( 1.821 -0.088 -0.878) 2.023 4.315 ( 2.628 0.200 -0.638) 2.711 4.366 ( 4.082 -3.256 0.581) 5.254 4.378 ( 0.973 0.987 2.200) 2.600 4.434 ( 2.575 -1.333 -0.034) 2.900 4.502 ( 0.649 -2.239 1.493) 2.769 4.504 ( 2.327 -2.213 3.092) 4.458 4.562 ( 0.246 0.663 -1.954) 2.078 4.590 ( -0.811 1.915 2.077) 2.940 4.623 ( -2.010 0.587 0.516) 2.157 4.681 ( -2.428 -0.025 -1.048) 2.644 4.733 ( 4.310 1.151 -4.110) 6.066 4.807 ( -0.425 0.610 -2.462) 2.572 4.866 ( 1.003 -4.986 0.374) 5.099 4.903 ( -2.264 -2.215 4.092) 5.175 4.961 ( -0.815 -4.731 0.338) 4.812 5.056 ( -1.693 -3.353 2.359) 4.435 5.079 ( -1.265 -0.125 -0.660) 1.432 5.093 ( -0.093 -2.404 1.260) 2.716 5.111 ( 1.404 -0.474 0.093) 1.485 5.237 ( 0.143 -0.651 -1.993) 2.101 5.263 ( 1.095 2.241 6.502) 6.964 5.325 ( -2.314 0.952 -0.977) 2.686 5.443 ( -3.219 -1.614 0.920) 3.716 5.588 ( -3.094 7.195 -4.256) 8.914 5.652 ( -1.588 -1.394 1.066) 2.367 5.693 ( -2.719 3.082 3.246) 5.238 5.803 ( -5.719 1.120 -0.475) 5.847 5.841 ( -1.356 2.137 -3.099) 4.001 5.923 ( -3.382 1.739 0.276) 3.813 5.935 ( -0.459 3.756 -0.274) 3.794 5.966 ( -0.758 0.443 -0.181) 0.896 5.997 ( -2.571 4.253 0.195) 4.974 6.073 ( -1.589 4.672 -2.512) 5.538 6.079 ( -1.663 2.693 1.073) 3.342 6.124 ( 0.259 3.150 -3.272) 4.549 6.239 ( 0.434 8.438 -0.583) 8.469 6.257 ( 1.779 6.939 -0.685) 7.196 6.301 ( 1.715 0.633 -0.910) 2.042 6.329 ( 0.809 6.712 -0.466) 6.777 6.439 ( -2.190 2.115 0.708) 3.126 6.487 ( -1.205 2.833 -0.383) 3.102 6.553 ( 0.813 1.151 0.301) 1.441 6.595 ( 1.772 1.107 -2.566) 3.309 6.624 ( -0.217 2.060 4.883) 5.304 6.695 ( -3.657 -0.488 1.847) 4.126 6.732 ( -0.422 -0.425 -0.148) 0.617 6.803 ( -0.708 -0.775 0.940) 1.408 6.851 ( -1.737 -0.791 -1.151) 2.229 6.870 ( 1.792 -0.073 0.030) 1.794 6.888 ( 1.699 -0.498 -0.255) 1.789 6.912 ( 1.265 -0.172 0.314) 1.315 6.974 ( -0.177 -3.182 1.329) 3.453 7.018 ( 0.360 -2.066 -1.336) 2.487 7.034 ( 0.644 0.338 -0.750) 1.045 7.097 ( 0.045 1.698 0.531) 1.779 7.106 ( -1.036 0.340 0.763) 1.331 7.134 ( -0.764 -0.950 -2.260) 2.568 7.323 ( -0.621 0.536 3.185) 3.289 7.385 ( -0.677 -0.405 -3.674) 3.758 7.426 ( 1.900 -1.434 -2.516) 3.464 7.527 ( 1.796 -2.949 4.284) 5.502 7.709 ( 1.719 3.514 -0.950) 4.026 7.775 ( 1.272 1.906 0.011) 2.291 7.796 ( 0.251 2.349 0.354) 2.389 7.839 ( 1.727 2.100 1.412) 3.064 7.909 ( -1.630 -0.580 -0.886) 1.944 7.940 ( 1.577 -2.838 2.552) 4.130 8.001 ( -0.517 -3.317 1.870) 3.843 8.027 ( 0.138 -2.864 -2.139) 3.577 8.108 ( -0.696 0.896 0.290) 1.171 8.196 ( -2.175 -0.263 -0.104) 2.194 8.291 ( 1.242 -2.624 0.246) 2.914 8.350 ( -0.060 -1.325 1.208) 1.794 8.374 ( 1.281 -0.336 -0.217) 1.342 8.398 ( 1.089 -1.223 -2.283) 2.809 8.572 ( 0.826 0.713 3.342) 3.516 8.596 ( 0.797 0.898 -2.754) 3.005 8.637 ( -0.064 0.497 0.635) 0.809 8.667 ( -0.053 0.869 -0.477) 0.993 8.716 ( 2.126 -0.641 -0.366) 2.251 8.744 ( 1.360 -1.831 -0.713) 2.390 ======================= Grid point 47 (25/32) ======================= q-point: ( 0.40 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 6.593 13.413 6.682) 16.371 1.235 ( -0.270 13.524 -3.939) 14.088 1.366 ( -5.681 0.458 4.125) 7.036 1.428 ( 2.407 4.540 -8.934) 10.306 1.522 ( -5.438 4.233 3.212) 7.603 1.590 ( 0.607 7.024 -6.952) 9.901 1.655 ( -0.593 2.793 -2.264) 3.644 1.718 ( -10.681 6.502 -1.196) 12.562 1.833 ( -2.255 4.315 3.807) 6.181 1.986 ( -4.194 5.326 -3.506) 7.632 2.043 ( -0.977 0.709 -1.897) 2.249 2.062 ( -6.252 0.654 -2.407) 6.731 2.098 ( 3.178 -4.385 4.231) 6.872 2.192 ( -0.211 -2.812 -2.043) 3.482 2.327 ( 4.510 -4.344 2.416) 6.712 2.365 ( 2.440 -3.251 2.104) 4.577 2.427 ( 3.338 -2.971 -1.518) 4.720 2.470 ( -2.676 -4.458 -0.455) 5.219 2.504 ( -0.710 -4.288 -1.433) 4.577 2.582 ( -3.751 -1.916 -3.256) 5.324 2.597 ( 1.456 1.092 3.693) 4.117 2.636 ( 2.823 -0.945 -1.400) 3.289 2.687 ( 1.450 0.950 -1.038) 2.020 2.723 ( 2.339 -2.112 -1.927) 3.694 2.786 ( -0.582 -4.097 0.405) 4.158 2.825 ( -1.840 -3.342 1.114) 3.974 2.844 ( -0.177 -2.296 0.677) 2.400 2.905 ( 1.376 0.225 0.798) 1.607 2.946 ( 0.143 -3.515 -0.565) 3.563 3.003 ( 0.606 -1.222 3.348) 3.615 3.059 ( -2.343 -1.786 0.969) 3.101 3.075 ( 3.439 -1.953 2.288) 4.569 3.135 ( 0.249 -3.628 -2.033) 4.166 3.200 ( -2.056 0.746 2.523) 3.339 3.246 ( 1.329 -1.737 -1.330) 2.559 3.293 ( 1.786 -0.398 -0.993) 2.081 3.318 ( 1.245 0.208 -1.427) 1.905 3.352 ( 2.094 -1.590 -2.026) 3.320 3.418 ( 1.785 -3.218 2.130) 4.252 3.507 ( -0.178 -3.811 -0.054) 3.815 3.558 ( 4.245 1.600 1.968) 4.944 3.607 ( -2.672 1.296 0.817) 3.080 3.650 ( 0.734 0.408 1.065) 1.356 3.682 ( -0.433 -0.283 1.182) 1.290 3.722 ( 3.008 -2.975 0.276) 4.240 3.757 ( 2.081 -0.509 0.506) 2.202 3.820 ( -1.729 0.165 4.240) 4.582 3.872 ( 0.142 -0.612 -3.615) 3.670 3.895 ( 0.242 -0.861 2.962) 3.094 3.918 ( 0.468 -1.634 -1.401) 2.203 3.940 ( 0.995 -2.609 0.793) 2.903 3.969 ( -0.493 -0.466 -0.508) 0.847 4.013 ( -0.279 0.837 -3.509) 3.619 4.027 ( -1.916 2.744 -1.991) 3.894 4.053 ( 0.970 -2.986 0.888) 3.262 4.094 ( 0.728 -0.327 -0.631) 1.017 4.135 ( -0.381 -2.212 2.099) 3.073 4.146 ( 4.962 -1.039 -1.779) 5.373 4.193 ( -1.400 1.395 -0.265) 1.994 4.227 ( 1.538 -1.313 -0.618) 2.114 4.246 ( -0.289 1.686 0.532) 1.792 4.273 ( -1.192 -0.962 1.303) 2.011 4.332 ( 0.331 2.137 -0.739) 2.285 4.341 ( 1.637 1.134 -1.817) 2.695 4.410 ( 3.206 1.999 -1.648) 4.122 4.441 ( -1.114 -2.797 -1.327) 3.290 4.457 ( 1.174 -3.188 2.143) 4.016 4.498 ( 0.003 0.385 3.629) 3.649 4.538 ( -0.184 -2.769 -0.106) 2.777 4.569 ( 0.362 -2.665 0.913) 2.840 4.595 ( -0.368 -1.326 -0.947) 1.670 4.627 ( -0.250 0.475 -3.503) 3.544 4.648 ( 3.491 3.971 -2.092) 5.686 4.736 ( -4.742 1.872 -1.069) 5.209 4.832 ( -3.785 -1.536 4.387) 5.994 4.842 ( 5.018 -1.280 -4.344) 6.760 4.911 ( 2.219 -4.259 -0.272) 4.810 4.948 ( 0.027 -4.009 3.659) 5.428 5.008 ( -1.042 -3.039 -2.797) 4.260 5.046 ( -2.011 -0.843 2.558) 3.361 5.092 ( -1.622 0.764 2.131) 2.785 5.135 ( 1.682 -0.001 -2.221) 2.786 5.247 ( 0.393 1.126 0.837) 1.457 5.269 ( -1.013 2.472 1.305) 2.973 5.351 ( 5.519 2.924 5.438) 8.281 5.438 ( -1.383 -4.921 2.111) 5.530 5.521 ( -4.749 -1.456 5.236) 7.218 5.571 ( 2.533 -1.272 -0.678) 2.914 5.625 ( -2.490 -5.632 -3.089) 6.889 5.770 ( -7.086 2.141 -4.665) 8.750 5.801 ( -0.955 2.881 -1.359) 3.326 5.812 ( -1.035 3.112 -3.017) 4.456 5.896 ( -0.581 -0.084 1.202) 1.338 5.933 ( -2.258 3.165 0.239) 3.895 5.956 ( -0.862 2.030 3.583) 4.207 6.045 ( -0.482 6.044 -2.072) 6.407 6.085 ( 1.571 4.702 -1.941) 5.324 6.105 ( -1.572 2.256 -2.274) 3.568 6.248 ( 0.814 9.228 -1.683) 9.415 6.264 ( -0.615 9.057 -0.507) 9.092 6.322 ( -0.685 1.210 2.001) 2.437 6.365 ( 1.574 4.928 -1.220) 5.315 6.409 ( 0.109 0.982 1.087) 1.469 6.462 ( -1.330 3.406 -0.174) 3.660 6.544 ( -0.634 2.009 2.230) 3.067 6.595 ( -0.572 1.319 0.362) 1.482 6.644 ( 1.115 0.448 2.399) 2.683 6.677 ( 0.455 0.005 2.921) 2.956 6.732 ( 1.115 0.705 -1.502) 1.999 6.780 ( -1.032 -0.237 1.212) 1.609 6.831 ( -0.262 -1.849 -0.613) 1.966 6.911 ( 0.361 0.146 -1.467) 1.518 6.919 ( 0.822 -0.497 0.103) 0.966 6.952 ( 2.635 -0.479 1.084) 2.890 6.964 ( -0.495 -1.660 -1.283) 2.156 6.998 ( -1.877 -1.564 -2.161) 3.262 7.043 ( 0.015 1.177 -2.038) 2.354 7.080 ( -0.961 0.869 1.079) 1.686 7.093 ( -1.159 0.707 0.356) 1.404 7.124 ( 1.078 0.683 -2.735) 3.019 7.311 ( -0.571 0.273 2.226) 2.314 7.368 ( -0.527 -0.562 -2.867) 2.968 7.475 ( -0.363 -2.290 5.055) 5.561 7.516 ( 0.973 -2.170 -0.718) 2.484 7.758 ( 0.071 3.219 1.124) 3.411 7.797 ( 1.040 2.370 -3.367) 4.247 7.807 ( 2.199 0.017 -0.254) 2.213 7.856 ( -2.320 -1.662 0.618) 2.920 7.898 ( 2.191 1.905 1.152) 3.124 7.972 ( 0.002 -1.220 0.718) 1.416 7.982 ( -0.202 -2.295 2.019) 3.064 8.033 ( 0.364 -3.038 -1.775) 3.537 8.109 ( 0.294 -2.038 0.319) 2.084 8.156 ( -1.156 -0.890 -1.175) 1.874 8.320 ( 1.339 -1.668 -0.147) 2.144 8.341 ( -0.855 -1.927 0.737) 2.233 8.388 ( 0.349 0.675 0.228) 0.793 8.406 ( -0.052 0.398 -1.339) 1.398 8.582 ( -0.542 0.177 4.327) 4.364 8.620 ( 0.755 -0.159 0.092) 0.777 8.642 ( 1.132 -0.038 -1.210) 1.658 8.682 ( 0.942 0.442 -1.859) 2.130 8.752 ( 0.546 -1.772 0.147) 1.860 8.764 ( 0.850 -1.654 -0.961) 2.093 ======================= Grid point 48 (26/32) ======================= q-point: (-0.40 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -10.100 8.920 3.405) 13.899 1.192 ( -6.894 11.016 1.300) 13.060 1.242 ( 10.166 8.069 0.135) 12.980 1.474 ( 0.702 8.236 -0.552) 8.284 1.503 ( 4.164 1.184 -5.303) 6.846 1.584 ( 3.839 6.048 -0.392) 7.174 1.695 ( 2.854 2.925 -6.543) 7.715 1.759 ( 7.463 3.073 -2.388) 8.417 1.836 ( 2.720 4.762 4.737) 7.246 1.927 ( 0.907 4.789 -2.429) 5.446 1.990 ( 2.255 1.625 3.668) 4.603 2.064 ( 2.113 0.885 -3.172) 3.913 2.173 ( 2.933 -5.178 -2.190) 6.342 2.201 ( 1.932 -0.887 -1.289) 2.486 2.389 ( -3.998 -1.789 0.548) 4.414 2.401 ( -0.718 -4.357 -0.857) 4.498 2.419 ( -1.929 -4.188 -3.562) 5.826 2.443 ( 1.851 -3.389 2.742) 4.736 2.469 ( 0.136 -5.842 0.544) 5.869 2.521 ( -0.677 -0.061 0.835) 1.077 2.600 ( -1.580 1.257 1.694) 2.635 2.633 ( -1.701 -3.102 1.396) 3.803 2.666 ( -7.748 0.563 0.614) 7.793 2.732 ( 1.027 -2.491 -4.475) 5.223 2.776 ( -0.337 -3.664 0.271) 3.689 2.825 ( 2.148 -3.486 -0.827) 4.178 2.849 ( -0.057 -2.449 3.843) 4.557 2.926 ( -0.448 -0.087 -2.104) 2.153 2.970 ( -0.641 -0.710 -0.724) 1.200 2.994 ( 2.794 -3.206 0.648) 4.302 3.044 ( -3.364 -0.422 2.653) 4.305 3.097 ( 1.873 -0.253 4.954) 5.302 3.140 ( -0.552 -0.790 -1.018) 1.402 3.182 ( 0.828 -2.976 3.753) 4.861 3.242 ( -0.579 -1.718 -5.904) 6.176 3.298 ( -4.811 -1.021 0.399) 4.934 3.306 ( -0.024 -1.547 -1.919) 2.465 3.336 ( -1.978 -1.724 -0.755) 2.731 3.450 ( -1.232 -3.142 3.367) 4.767 3.466 ( -1.775 -3.108 -0.035) 3.579 3.574 ( -3.204 0.962 1.253) 3.572 3.613 ( 0.745 0.873 0.136) 1.156 3.658 ( 0.322 -0.134 0.504) 0.613 3.694 ( -0.172 0.156 0.279) 0.363 3.721 ( -0.958 -0.652 1.246) 1.702 3.773 ( 1.416 0.138 3.435) 3.718 3.793 ( -2.657 -0.681 -0.134) 2.746 3.874 ( -0.563 -3.481 0.795) 3.615 3.888 ( -1.183 -1.566 -1.056) 2.228 3.919 ( -0.976 0.300 -0.095) 1.025 3.927 ( -0.435 1.361 1.656) 2.187 3.961 ( -0.597 -0.970 -0.536) 1.259 4.001 ( 1.235 -0.603 -1.043) 1.725 4.017 ( 1.680 0.045 -2.970) 3.412 4.081 ( 0.629 -0.926 0.160) 1.130 4.106 ( 1.019 -2.336 -1.913) 3.187 4.114 ( -2.498 -1.254 -0.527) 2.844 4.168 ( 0.107 -1.305 1.457) 1.959 4.212 ( -1.345 0.852 -0.753) 1.761 4.227 ( -1.932 2.325 0.726) 3.109 4.246 ( 0.554 -1.502 -0.883) 1.829 4.277 ( 1.811 -2.111 0.976) 2.947 4.326 ( -0.069 4.213 -3.968) 5.788 4.341 ( -2.772 -0.390 0.672) 2.879 4.394 ( -1.580 2.477 -0.762) 3.035 4.449 ( -1.081 -0.980 -1.800) 2.317 4.487 ( 0.540 -2.960 4.365) 5.301 4.497 ( -1.874 -1.803 -0.239) 2.612 4.528 ( 1.968 -2.407 1.397) 3.408 4.547 ( -1.106 -2.070 2.158) 3.188 4.592 ( 0.359 -2.392 -2.310) 3.345 4.633 ( -1.260 0.525 -2.348) 2.716 4.658 ( 0.129 1.769 -3.992) 4.368 4.724 ( 2.661 3.355 -0.336) 4.295 4.779 ( -1.279 -0.421 0.854) 1.595 4.900 ( -1.326 -3.391 1.201) 3.834 4.916 ( -1.079 -0.079 2.520) 2.742 4.960 ( 2.340 -2.092 -3.713) 4.863 5.007 ( 0.258 -0.916 1.040) 1.410 5.052 ( 2.627 -3.656 1.292) 4.684 5.076 ( 1.259 -1.939 -0.918) 2.488 5.174 ( 0.411 0.435 -2.462) 2.534 5.213 ( -2.704 0.414 3.042) 4.091 5.277 ( 1.597 0.439 1.988) 2.588 5.383 ( -2.256 0.124 2.938) 3.706 5.490 ( 0.828 -2.284 2.786) 3.696 5.504 ( 6.301 -0.380 3.805) 7.371 5.572 ( 1.285 -3.649 3.243) 5.048 5.606 ( -5.515 6.532 -5.489) 10.159 5.693 ( 1.523 0.263 0.598) 1.657 5.743 ( -1.468 -0.455 -1.395) 2.076 5.848 ( 4.478 0.352 -4.873) 6.627 5.889 ( 2.908 0.267 -0.054) 2.921 5.943 ( 1.660 1.615 0.374) 2.345 6.008 ( 2.929 3.537 2.772) 5.364 6.044 ( 0.234 4.913 -1.789) 5.234 6.075 ( -0.185 4.096 0.184) 4.104 6.114 ( 1.706 2.063 -4.949) 5.627 6.240 ( -0.962 10.407 -1.269) 10.528 6.268 ( -0.947 9.175 1.271) 9.311 6.295 ( 0.455 3.058 0.061) 3.092 6.374 ( -1.159 2.119 -0.467) 2.460 6.433 ( -0.010 2.386 0.183) 2.393 6.448 ( 1.547 2.569 1.267) 3.255 6.551 ( 0.637 1.370 1.048) 1.839 6.593 ( 0.601 1.777 -1.066) 2.158 6.656 ( -1.308 -0.066 3.954) 4.165 6.682 ( 1.420 1.495 2.157) 2.984 6.758 ( -1.470 -0.971 -2.919) 3.409 6.774 ( 1.895 0.199 -0.333) 1.935 6.848 ( 2.136 0.004 3.293) 3.925 6.882 ( -1.495 -1.248 -2.748) 3.368 6.915 ( -1.444 -0.820 0.899) 1.888 6.946 ( -0.912 -0.200 -0.923) 1.313 6.956 ( -1.807 -0.399 -1.904) 2.656 6.995 ( 1.081 -1.613 0.055) 1.942 7.041 ( -1.642 1.174 -0.860) 2.194 7.056 ( -0.289 0.468 1.968) 2.043 7.084 ( 0.934 0.087 -0.028) 0.939 7.149 ( 0.748 0.551 -3.416) 3.540 7.307 ( -0.034 -0.268 2.134) 2.151 7.363 ( -0.176 -0.831 -1.304) 1.556 7.421 ( -2.759 -0.169 3.602) 4.540 7.573 ( 2.208 -2.507 -0.377) 3.362 7.729 ( -1.765 3.849 0.863) 4.322 7.797 ( -2.499 -1.436 0.326) 2.901 7.823 ( 1.141 1.388 -1.644) 2.436 7.856 ( 1.461 0.758 -0.593) 1.749 7.921 ( -0.815 -0.190 -0.204) 0.861 7.962 ( 0.156 1.075 0.562) 1.223 7.987 ( -0.391 -3.304 2.132) 3.951 8.035 ( 0.096 -4.392 -0.989) 4.503 8.114 ( 0.617 -0.221 -0.649) 0.922 8.156 ( 1.075 -1.838 -1.019) 2.361 8.314 ( -1.178 -1.476 0.416) 1.934 8.344 ( 0.269 -1.398 0.271) 1.449 8.394 ( 0.056 -0.096 -0.509) 0.521 8.399 ( -0.457 0.187 -0.470) 0.681 8.557 ( -1.705 0.785 3.487) 3.960 8.635 ( 0.568 -0.183 1.069) 1.224 8.659 ( 0.192 0.349 -0.766) 0.863 8.684 ( -0.576 -1.162 -3.193) 3.446 8.741 ( -1.106 -0.591 0.508) 1.353 8.770 ( -0.514 -2.173 -0.918) 2.414 ======================= Grid point 49 (27/32) ======================= q-point: (-0.20 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 2.740 20.174 8.164) 21.935 1.069 ( -3.014 18.624 7.857) 20.437 1.351 ( 5.220 10.638 -10.276) 15.685 1.501 ( -3.496 8.271 -10.157) 13.557 1.683 ( 11.551 -1.184 0.306) 11.615 1.742 ( 6.975 2.398 2.152) 7.683 1.774 ( 7.145 1.743 1.818) 7.576 1.849 ( 3.784 1.503 6.890) 8.003 1.925 ( 0.825 3.125 0.729) 3.313 1.985 ( 2.216 -1.404 -0.954) 2.791 2.060 ( -3.261 3.872 3.032) 5.901 2.128 ( -2.937 11.203 3.867) 12.210 2.152 ( 3.493 -2.484 -2.575) 5.000 2.239 ( 0.359 -2.334 -4.230) 4.844 2.293 ( -8.724 1.655 1.803) 9.061 2.305 ( -4.254 -2.479 -5.817) 7.621 2.349 ( -1.490 -3.155 -3.753) 5.125 2.383 ( -0.920 -1.616 -1.423) 2.341 2.477 ( -3.917 -0.438 1.303) 4.151 2.502 ( -0.472 -1.401 3.018) 3.361 2.580 ( 3.682 -2.943 -1.066) 4.833 2.608 ( -3.225 -2.036 3.644) 5.275 2.641 ( -2.978 -1.908 -2.506) 4.335 2.712 ( 3.491 -3.834 -0.209) 5.189 2.767 ( 3.253 -4.622 -0.267) 5.658 2.831 ( -0.612 -2.722 1.833) 3.338 2.921 ( 1.852 -3.431 -1.199) 4.079 2.926 ( 3.187 -3.469 -1.820) 5.050 2.975 ( -0.776 -2.103 0.996) 2.453 2.984 ( 1.782 -2.146 -2.798) 3.951 3.071 ( -3.792 -2.800 -1.347) 4.902 3.100 ( 4.766 -2.567 -0.336) 5.424 3.119 ( -0.815 2.399 2.054) 3.261 3.204 ( -1.530 0.366 -4.747) 5.001 3.226 ( 3.399 -6.830 1.930) 7.870 3.248 ( -0.952 -1.261 0.245) 1.599 3.278 ( 2.410 -0.547 1.864) 3.096 3.363 ( 2.256 -3.641 0.699) 4.340 3.403 ( -1.147 -2.906 0.640) 3.189 3.428 ( -1.978 -2.533 -0.093) 3.215 3.503 ( -3.691 -1.279 1.173) 4.079 3.562 ( -2.805 1.125 -0.500) 3.064 3.655 ( -2.270 1.098 -0.360) 2.547 3.671 ( -4.202 -0.965 -3.294) 5.426 3.729 ( 1.044 1.178 0.261) 1.596 3.750 ( -1.615 -0.753 1.224) 2.162 3.785 ( 0.752 -1.516 -0.146) 1.699 3.825 ( -1.466 -5.162 3.163) 6.229 3.853 ( -0.859 -1.541 -1.374) 2.236 3.896 ( -1.856 1.581 2.199) 3.283 3.937 ( -1.504 1.072 -0.508) 1.915 3.954 ( 0.155 -2.685 -0.579) 2.751 4.012 ( -0.754 -3.364 -0.447) 3.476 4.034 ( -1.378 -0.122 -0.477) 1.463 4.069 ( -2.173 -1.028 -1.176) 2.677 4.084 ( -0.564 0.506 -0.893) 1.171 4.118 ( 1.288 -2.872 -0.496) 3.186 4.138 ( -4.195 -0.340 2.303) 4.797 4.146 ( 0.534 -1.521 1.256) 2.044 4.204 ( -0.477 -0.013 -1.226) 1.315 4.225 ( -2.119 -2.736 -0.573) 3.508 4.259 ( -2.582 0.013 2.729) 3.757 4.299 ( -2.294 -0.033 -1.998) 3.043 4.307 ( -0.635 0.631 -1.640) 1.869 4.362 ( -4.343 -2.608 -0.415) 5.083 4.394 ( -0.286 2.603 2.600) 3.690 4.439 ( -2.902 -1.069 1.964) 3.664 4.456 ( -2.851 -1.381 4.168) 5.235 4.515 ( 0.235 -4.646 2.444) 5.255 4.576 ( -0.524 -0.894 -3.173) 3.338 4.609 ( 1.569 -2.389 -1.769) 3.362 4.650 ( 0.294 2.092 -2.863) 3.558 4.684 ( 1.083 0.046 -0.893) 1.405 4.719 ( -1.218 -1.325 -0.586) 1.893 4.789 ( 2.476 2.830 -1.155) 3.933 4.843 ( -2.340 -0.588 2.743) 3.653 4.916 ( -0.338 -2.288 2.362) 3.306 4.993 ( 0.844 -2.584 -2.319) 3.574 5.064 ( 3.638 -0.815 1.232) 3.926 5.080 ( -0.018 -1.579 0.801) 1.770 5.088 ( -2.112 -0.817 2.496) 3.370 5.139 ( -0.433 -4.958 -2.238) 5.457 5.197 ( 0.187 -2.780 0.169) 2.791 5.316 ( -0.175 -0.666 0.285) 0.745 5.380 ( 2.575 5.639 3.380) 7.061 5.462 ( -3.384 -2.019 -1.299) 4.149 5.563 ( 3.969 7.599 -9.413) 12.732 5.608 ( 6.180 -0.894 5.732) 8.476 5.679 ( -0.800 1.997 4.813) 5.272 5.728 ( 7.098 4.109 3.167) 8.791 5.787 ( 5.425 1.848 0.061) 5.731 5.921 ( -3.983 3.252 0.950) 5.229 5.967 ( 4.153 0.907 -3.636) 5.594 5.982 ( 3.866 0.565 -3.989) 5.584 6.014 ( -1.079 5.200 2.152) 5.730 6.067 ( 2.510 3.182 -0.266) 4.062 6.123 ( 2.878 4.477 -2.008) 5.688 6.160 ( 2.294 -0.805 -5.267) 5.801 6.224 ( -1.429 5.912 0.725) 6.126 6.232 ( -0.679 7.739 0.467) 7.783 6.308 ( -3.853 4.881 -0.085) 6.219 6.316 ( 0.329 5.638 -0.729) 5.695 6.456 ( 2.160 0.964 -0.827) 2.506 6.484 ( 1.321 4.248 1.135) 4.592 6.548 ( -1.147 0.404 -0.300) 1.253 6.585 ( -1.923 0.404 -2.233) 2.974 6.650 ( 0.513 2.422 4.356) 5.011 6.720 ( 1.031 -0.411 -0.085) 1.113 6.738 ( 0.934 -0.575 -0.461) 1.190 6.801 ( 1.406 0.235 1.169) 1.843 6.841 ( -1.840 -0.825 -0.526) 2.084 6.871 ( -1.060 -1.394 -1.663) 2.415 6.910 ( -1.691 -0.712 0.279) 1.856 6.932 ( -0.574 0.589 -2.807) 2.925 6.951 ( 3.573 -2.251 3.407) 5.426 6.995 ( -0.374 -2.005 0.624) 2.133 7.034 ( 1.219 1.455 0.065) 1.899 7.055 ( 0.819 -1.452 1.308) 2.119 7.107 ( 0.759 -0.296 1.009) 1.297 7.140 ( -0.796 0.256 -2.120) 2.279 7.300 ( -1.549 -1.162 2.995) 3.566 7.331 ( -1.248 -0.371 3.129) 3.389 7.408 ( 0.621 2.393 -2.415) 3.456 7.568 ( -2.970 -0.974 -0.219) 3.134 7.709 ( 0.007 2.726 -0.197) 2.733 7.761 ( -0.473 0.287 1.212) 1.333 7.835 ( -0.880 2.482 1.073) 2.844 7.843 ( -1.908 2.071 -2.188) 3.567 7.914 ( 0.629 -2.025 -1.557) 2.631 7.954 ( -0.870 0.046 1.737) 1.943 7.976 ( -0.492 -3.331 1.792) 3.815 8.038 ( 0.016 -5.283 -0.503) 5.307 8.156 ( 3.386 0.370 -2.935) 4.496 8.186 ( 1.297 -0.517 0.752) 1.586 8.284 ( -1.963 -2.900 0.919) 3.621 8.336 ( -0.835 -1.221 1.032) 1.803 8.367 ( -1.868 0.090 0.224) 1.884 8.396 ( -0.313 -1.385 -1.433) 2.017 8.536 ( -0.252 2.235 1.981) 2.998 8.640 ( -0.506 -0.044 0.579) 0.770 8.644 ( -1.079 0.394 -2.369) 2.633 8.666 ( -0.330 -0.072 -0.399) 0.523 8.716 ( -1.027 0.241 -0.034) 1.056 8.743 ( -1.740 -2.158 -0.972) 2.937 ======================= Grid point 50 (28/32) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.739 15.044 5.613) 16.074 1.535 ( 3.924 16.172 4.863) 17.337 1.575 ( -0.330 5.414 -5.819) 7.955 1.667 ( -4.083 9.486 -5.747) 11.819 1.758 ( 7.170 -6.430 1.131) 9.697 1.810 ( -3.963 -5.292 -2.581) 7.097 1.851 ( 1.225 -3.413 4.224) 5.567 1.895 ( -0.581 3.086 4.859) 5.785 1.913 ( -0.758 -4.178 0.505) 4.276 1.970 ( -0.454 -4.233 -1.324) 4.458 2.040 ( 1.277 -0.044 5.867) 6.004 2.084 ( -0.420 -3.039 2.009) 3.668 2.127 ( -4.369 1.560 0.287) 4.648 2.177 ( -1.803 -2.260 -2.143) 3.598 2.223 ( -2.139 6.095 2.285) 6.852 2.292 ( -1.533 2.366 -3.840) 4.764 2.318 ( 0.384 -0.710 -1.598) 1.790 2.340 ( 3.304 -1.096 -3.946) 5.262 2.434 ( -1.713 0.387 0.833) 1.944 2.470 ( 3.762 -1.678 -0.989) 4.237 2.552 ( -0.992 1.717 2.523) 3.208 2.606 ( -0.469 2.014 -2.890) 3.554 2.625 ( 4.116 -3.631 1.899) 5.808 2.658 ( -0.518 -3.681 -0.708) 3.784 2.782 ( 5.572 1.394 0.533) 5.768 2.819 ( -4.957 -1.746 -0.958) 5.342 2.853 ( 0.464 -2.602 -1.962) 3.292 2.855 ( 0.744 -3.510 -1.252) 3.800 2.960 ( 1.306 -0.453 -0.590) 1.502 2.971 ( 0.071 -0.860 -1.725) 1.929 3.028 ( -1.180 -0.000 -1.161) 1.655 3.052 ( -3.232 -1.771 -2.974) 4.736 3.169 ( -1.622 -0.806 3.339) 3.799 3.183 ( -0.391 -1.525 2.938) 3.333 3.240 ( -2.184 1.950 1.288) 3.198 3.282 ( -1.554 -1.427 1.769) 2.753 3.314 ( 0.464 0.828 -2.682) 2.845 3.345 ( 1.933 -1.495 -1.079) 2.671 3.353 ( 2.901 0.056 -2.107) 3.586 3.370 ( 4.043 -2.248 -3.094) 5.565 3.486 ( 1.120 3.315 0.662) 3.561 3.543 ( 1.089 -0.793 -4.743) 4.931 3.596 ( -3.601 0.811 4.893) 6.129 3.630 ( -1.076 -1.557 2.780) 3.363 3.681 ( 1.466 2.698 -1.942) 3.633 3.711 ( 2.039 -0.174 -3.744) 4.267 3.757 ( 2.007 -2.219 1.374) 3.292 3.782 ( 0.731 -3.772 -0.079) 3.843 3.820 ( -4.386 1.189 2.761) 5.317 3.852 ( -3.920 -1.349 1.848) 4.539 3.901 ( -0.404 2.497 -0.209) 2.538 3.928 ( 2.471 0.165 1.046) 2.689 3.949 ( -0.289 0.370 0.076) 0.476 3.977 ( -1.046 -1.485 2.054) 2.742 4.039 ( -0.731 -0.981 -0.118) 1.229 4.056 ( -0.474 -0.186 -0.865) 1.004 4.079 ( -0.037 -3.042 -0.572) 3.096 4.106 ( 1.513 -3.471 -2.098) 4.329 4.114 ( 0.927 -1.550 -0.408) 1.852 4.132 ( 0.490 -1.119 -1.070) 1.624 4.189 ( 0.849 0.521 0.152) 1.008 4.215 ( 0.174 0.786 -0.995) 1.280 4.267 ( -0.462 1.116 1.509) 1.933 4.293 ( -0.301 -2.148 0.110) 2.172 4.347 ( 0.688 -0.446 2.986) 3.097 4.364 ( -0.251 0.255 1.171) 1.225 4.400 ( -0.888 -0.971 -0.203) 1.332 4.427 ( -0.460 -2.464 -1.217) 2.787 4.482 ( 0.012 2.950 2.517) 3.877 4.545 ( 0.440 -2.500 -2.435) 3.517 4.592 ( 1.633 -2.053 0.139) 2.627 4.600 ( 0.007 -2.067 -0.858) 2.238 4.706 ( -0.090 2.017 -3.177) 3.764 4.718 ( 1.351 0.618 -2.203) 2.657 4.808 ( -2.068 -0.978 1.603) 2.793 4.828 ( -0.363 -2.676 0.419) 2.733 4.901 ( -0.294 3.299 2.697) 4.271 4.951 ( -1.610 2.026 -1.487) 2.985 4.999 ( -1.296 -3.996 0.450) 4.225 5.021 ( -0.141 -4.872 -0.876) 4.952 5.066 ( 0.638 0.738 3.398) 3.535 5.088 ( 0.957 -1.005 1.484) 2.032 5.200 ( 0.639 0.067 -0.116) 0.653 5.223 ( -1.297 -2.050 -1.949) 3.112 5.446 ( -2.816 6.894 9.892) 12.382 5.574 ( -1.790 -4.794 9.588) 10.868 5.686 ( 6.484 5.747 -5.910) 10.488 5.749 ( 1.713 1.012 -1.908) 2.756 5.789 ( 1.238 4.648 -1.701) 5.102 5.820 ( -1.837 1.508 -0.271) 2.392 5.903 ( -3.854 -1.080 0.486) 4.032 5.926 ( 1.926 -4.052 -4.266) 6.191 6.026 ( -4.637 1.756 -1.608) 5.212 6.042 ( 4.950 3.728 -3.242) 6.993 6.073 ( -2.846 0.422 -0.330) 2.896 6.107 ( 2.771 0.713 -2.248) 3.639 6.164 ( -1.693 1.762 -0.528) 2.500 6.175 ( 0.875 -0.483 -1.685) 1.959 6.295 ( 0.747 3.232 1.028) 3.473 6.318 ( 0.178 1.606 -0.687) 1.755 6.392 ( 2.792 4.963 0.822) 5.754 6.413 ( -1.963 5.278 -0.848) 5.695 6.484 ( 1.874 -2.998 0.199) 3.541 6.503 ( -2.981 -2.593 -1.554) 4.245 6.573 ( -0.639 2.770 3.312) 4.365 6.606 ( -0.824 1.374 0.646) 1.728 6.689 ( -0.050 3.825 2.815) 4.749 6.742 ( 0.846 0.891 -1.040) 1.610 6.748 ( -1.714 -0.822 0.386) 1.940 6.789 ( 0.453 -3.162 -1.613) 3.579 6.806 ( -0.170 0.340 2.602) 2.630 6.849 ( 0.510 -2.508 1.281) 2.862 6.869 ( 0.487 1.798 0.172) 1.870 6.910 ( -0.056 0.492 -2.577) 2.624 6.932 ( -0.090 -1.502 -1.408) 2.060 6.938 ( 0.137 -3.872 -1.781) 4.265 7.041 ( -0.428 0.286 1.737) 1.811 7.058 ( 1.264 -1.287 0.655) 1.919 7.115 ( 0.094 0.630 0.311) 0.709 7.127 ( 0.216 -0.656 -1.008) 1.222 7.334 ( 0.994 0.494 4.526) 4.660 7.344 ( 3.129 -0.445 5.892) 6.686 7.446 ( -1.586 2.088 -4.597) 5.293 7.477 ( -2.146 -0.929 -5.085) 5.596 7.782 ( 0.330 3.782 2.437) 4.511 7.821 ( 0.082 2.279 -0.539) 2.343 7.836 ( 0.794 3.072 1.640) 3.572 7.856 ( -1.305 0.661 0.135) 1.469 7.887 ( 0.020 -1.337 1.093) 1.727 7.915 ( 0.850 -3.240 0.283) 3.361 7.927 ( -0.210 -1.440 -0.161) 1.464 7.940 ( -0.770 -3.266 -0.525) 3.397 8.182 ( -1.836 0.425 0.800) 2.048 8.201 ( 0.768 -2.159 0.293) 2.310 8.237 ( -0.089 0.722 -0.342) 0.803 8.265 ( 1.102 -2.390 -1.850) 3.217 8.375 ( -0.069 1.241 0.356) 1.293 8.386 ( 0.351 0.096 -0.471) 0.595 8.589 ( -0.033 2.020 0.849) 2.192 8.614 ( -0.653 -0.419 -1.026) 1.286 8.659 ( 0.872 1.572 0.372) 1.836 8.681 ( 0.254 0.345 -0.725) 0.842 8.687 ( -0.230 -0.789 -0.238) 0.856 8.699 ( -0.695 -0.885 -0.714) 1.333 ======================= Grid point 51 (29/32) ======================= q-point: ( 0.20 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -8.983 13.272 4.359) 16.608 1.500 ( -2.471 5.308 2.217) 6.261 1.523 ( -4.954 8.568 -7.373) 12.341 1.569 ( -2.305 5.133 1.213) 5.755 1.661 ( -8.602 0.004 2.228) 8.886 1.708 ( -5.886 -3.680 -1.435) 7.088 1.802 ( -1.167 2.161 -1.920) 3.118 1.869 ( -1.581 -0.595 0.758) 1.852 1.973 ( -2.375 -0.745 -2.350) 3.423 1.997 ( -0.600 -1.363 1.621) 2.201 2.060 ( 1.092 0.747 -2.587) 2.906 2.097 ( -0.759 -3.210 1.353) 3.565 2.133 ( 2.326 0.209 3.917) 4.560 2.160 ( 2.561 -1.782 -0.248) 3.130 2.251 ( -2.866 0.814 1.001) 3.143 2.266 ( 1.764 0.121 0.291) 1.792 2.349 ( 3.200 2.306 -0.762) 4.018 2.408 ( 1.926 -3.809 -2.983) 5.207 2.480 ( 6.449 1.618 1.109) 6.740 2.507 ( 2.944 -1.366 2.284) 3.968 2.571 ( -4.888 2.959 -0.106) 5.715 2.620 ( 0.060 -2.001 -1.770) 2.672 2.690 ( 0.315 -0.225 -3.003) 3.027 2.714 ( 0.657 -1.746 -1.404) 2.334 2.723 ( 0.389 -1.229 0.677) 1.456 2.764 ( -0.207 -5.082 -1.173) 5.220 2.832 ( -1.774 1.610 1.097) 2.635 2.868 ( -0.828 -1.404 -2.136) 2.687 2.895 ( -4.282 0.680 -2.892) 5.212 2.971 ( 2.637 -4.388 0.446) 5.139 3.005 ( 0.517 0.464 -0.092) 0.701 3.036 ( 0.653 -2.295 0.839) 2.530 3.113 ( -2.518 0.181 1.877) 3.146 3.144 ( -3.528 -2.894 1.259) 4.733 3.196 ( 1.205 0.795 0.380) 1.493 3.226 ( 0.543 -2.011 0.453) 2.132 3.304 ( -0.192 1.029 -1.794) 2.077 3.332 ( -2.184 -1.837 0.408) 2.883 3.392 ( -0.124 0.826 -0.740) 1.116 3.425 ( 1.480 -1.910 -1.381) 2.783 3.556 ( 1.882 3.700 2.442) 4.816 3.595 ( 5.627 0.832 -1.109) 5.795 3.628 ( 0.565 -0.504 0.869) 1.153 3.656 ( 4.605 -1.650 -2.730) 5.602 3.701 ( -1.687 2.800 2.665) 4.218 3.748 ( -0.822 -0.450 0.727) 1.186 3.783 ( 3.115 -1.891 -1.147) 3.820 3.791 ( 0.943 -1.700 2.146) 2.896 3.830 ( 2.956 0.451 -3.174) 4.361 3.847 ( 2.642 -1.199 -0.681) 2.981 3.940 ( -0.154 3.345 3.284) 4.690 3.959 ( 2.415 1.853 1.048) 3.219 3.987 ( 1.436 -2.213 3.585) 4.451 4.002 ( 1.712 -3.552 2.910) 4.901 4.029 ( 2.253 0.727 -0.723) 2.475 4.077 ( 2.410 1.349 -2.268) 3.574 4.099 ( 2.165 -0.683 0.187) 2.278 4.117 ( 0.284 -2.552 -1.799) 3.135 4.152 ( 2.039 0.964 -2.484) 3.355 4.182 ( 1.977 -2.724 -2.791) 4.372 4.228 ( 0.510 -0.853 -1.700) 1.969 4.235 ( 4.477 -2.605 0.759) 5.235 4.274 ( 0.781 1.092 1.422) 1.956 4.303 ( 1.600 -2.788 1.784) 3.676 4.364 ( 1.514 2.527 1.451) 3.284 4.396 ( 2.537 -0.008 2.100) 3.293 4.413 ( 2.264 -0.241 -3.350) 4.051 4.438 ( 0.948 -2.917 0.215) 3.074 4.501 ( 1.653 1.189 0.438) 2.083 4.534 ( -0.842 -2.162 -0.484) 2.370 4.610 ( 0.276 0.655 -1.468) 1.631 4.627 ( 0.452 -0.696 -0.593) 1.021 4.721 ( 1.444 1.652 -4.616) 5.110 4.752 ( 2.017 -0.961 -1.286) 2.577 4.778 ( -0.341 0.376 1.881) 1.948 4.835 ( 0.071 -4.176 2.270) 4.754 4.858 ( -2.638 3.382 2.883) 5.169 4.908 ( -2.021 2.392 -0.013) 3.132 4.974 ( -0.503 -6.352 0.782) 6.419 4.983 ( -2.692 -4.772 -0.266) 5.485 5.103 ( 1.029 0.659 1.001) 1.580 5.108 ( 1.468 0.192 1.544) 2.139 5.215 ( 1.221 -0.395 -2.605) 2.904 5.235 ( 2.696 -2.081 0.441) 3.434 5.418 ( -1.146 6.860 5.865) 9.098 5.513 ( -7.046 2.843 4.208) 8.685 5.579 ( -5.821 -2.306 5.186) 8.130 5.667 ( -10.278 -5.262 2.895) 11.904 5.744 ( -6.456 7.215 -1.796) 9.847 5.834 ( -0.576 2.864 -4.395) 5.277 5.876 ( -3.485 -3.578 0.731) 5.047 5.902 ( 2.394 0.064 -5.050) 5.590 5.975 ( -1.775 1.014 -4.498) 4.941 5.991 ( -1.504 0.293 -4.478) 4.733 6.078 ( -2.207 3.723 1.257) 4.507 6.117 ( -1.534 -0.024 -1.423) 2.092 6.145 ( 0.472 3.525 1.209) 3.756 6.179 ( -0.064 1.131 -1.386) 1.790 6.303 ( -0.517 1.117 0.222) 1.250 6.333 ( 0.740 -0.228 -1.489) 1.679 6.360 ( -1.007 4.398 -0.337) 4.525 6.431 ( -2.147 -2.338 -1.183) 3.388 6.472 ( 2.903 6.308 1.095) 7.030 6.550 ( 1.323 -0.599 -0.130) 1.458 6.561 ( 0.885 2.621 3.393) 4.378 6.598 ( -0.303 -0.551 2.263) 2.348 6.681 ( -0.689 1.680 3.362) 3.821 6.688 ( -1.870 0.164 -0.113) 1.881 6.745 ( -0.314 1.683 -0.653) 1.832 6.776 ( -1.040 -1.547 -0.096) 1.866 6.834 ( -0.426 0.385 0.100) 0.583 6.872 ( 2.235 -0.750 0.732) 2.468 6.873 ( 0.873 -0.171 -0.834) 1.220 6.911 ( -0.295 -2.891 -1.870) 3.456 6.930 ( 1.583 0.648 -1.406) 2.214 6.954 ( 0.674 -2.433 0.584) 2.592 7.065 ( 1.512 1.726 -0.032) 2.295 7.092 ( 0.289 -1.129 0.507) 1.271 7.123 ( 0.629 0.533 -0.286) 0.873 7.126 ( 0.124 -0.061 -2.100) 2.104 7.337 ( -0.793 0.858 2.789) 3.024 7.359 ( -0.851 -1.529 -0.653) 1.868 7.433 ( 0.244 1.633 -1.547) 2.263 7.475 ( 0.756 -2.450 0.903) 2.719 7.789 ( 1.116 4.321 -0.116) 4.464 7.818 ( -0.397 2.804 -0.743) 2.928 7.845 ( 0.610 0.754 0.198) 0.990 7.867 ( 0.229 0.579 0.868) 1.069 7.887 ( -0.895 -2.529 -0.073) 2.684 7.891 ( 0.209 -1.439 2.961) 3.299 7.940 ( 0.929 -1.122 -0.849) 1.686 7.964 ( 1.660 -2.907 0.903) 3.467 8.129 ( -2.208 1.335 -0.512) 2.630 8.168 ( -2.481 -2.344 -0.097) 3.415 8.263 ( 1.779 0.337 -0.451) 1.866 8.296 ( 0.830 -2.675 -0.257) 2.812 8.393 ( 1.483 1.308 -0.070) 1.979 8.405 ( 1.120 0.301 -0.345) 1.209 8.591 ( 0.102 1.158 1.858) 2.192 8.608 ( 0.171 -0.221 0.190) 0.338 8.653 ( -0.600 1.483 -1.767) 2.384 8.679 ( -0.199 -0.305 -1.406) 1.453 8.705 ( 1.711 -0.071 0.250) 1.730 8.718 ( 1.407 -0.972 0.246) 1.728 ======================= Grid point 52 (30/32) ======================= q-point: ( 0.40 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -0.684 9.846 5.011) 11.069 1.372 ( -7.063 -2.164 3.144) 8.028 1.432 ( -3.815 6.682 -3.151) 8.314 1.503 ( -2.097 0.696 -4.664) 5.161 1.589 ( 0.628 4.897 4.827) 6.905 1.665 ( 0.962 -0.498 -2.526) 2.749 1.780 ( 1.492 6.894 -3.814) 8.019 1.819 ( -4.588 2.358 -0.551) 5.188 1.887 ( -1.257 2.828 2.547) 4.008 1.992 ( -0.106 -5.552 -3.753) 6.702 2.051 ( -4.527 2.705 4.896) 7.196 2.082 ( 0.550 3.586 -5.761) 6.808 2.115 ( -2.386 1.827 -5.099) 5.918 2.141 ( -1.957 -4.158 -1.168) 4.742 2.276 ( 2.708 0.442 2.507) 3.716 2.304 ( 2.623 -2.172 0.605) 3.459 2.354 ( -4.312 -3.815 -0.119) 5.759 2.377 ( 0.804 -3.343 -3.450) 4.871 2.449 ( -2.020 -0.453 -2.563) 3.294 2.499 ( -5.724 -5.084 -3.760) 8.529 2.601 ( 1.691 0.991 4.462) 4.874 2.644 ( 2.966 -1.409 3.412) 4.735 2.673 ( 0.910 -0.391 -1.273) 1.613 2.688 ( 0.762 -3.085 -1.697) 3.603 2.745 ( 0.927 1.479 -1.205) 2.121 2.781 ( -2.797 -1.701 0.082) 3.274 2.832 ( -0.524 0.662 1.699) 1.897 2.868 ( 0.073 -2.804 1.427) 3.147 2.911 ( 2.950 1.358 -0.634) 3.308 2.975 ( 0.067 -3.196 0.682) 3.269 3.037 ( 0.073 -0.242 -0.279) 0.376 3.057 ( 0.120 0.415 2.814) 2.847 3.078 ( 3.858 -0.681 -1.133) 4.079 3.143 ( 1.459 -5.184 0.314) 5.394 3.258 ( 0.328 1.761 -1.981) 2.671 3.272 ( 0.374 -0.607 -1.307) 1.489 3.314 ( 1.559 -0.812 1.386) 2.239 3.324 ( 0.945 -1.529 -1.384) 2.268 3.395 ( 1.197 1.261 1.533) 2.318 3.440 ( 0.190 -2.825 0.799) 2.942 3.601 ( 1.683 2.153 4.126) 4.949 3.638 ( 1.446 -1.691 2.371) 3.251 3.644 ( -1.092 1.597 0.612) 2.029 3.665 ( 0.289 -0.580 0.897) 1.106 3.731 ( 0.745 2.743 2.720) 3.934 3.765 ( 1.618 1.865 0.583) 2.537 3.809 ( 0.053 -3.635 0.237) 3.643 3.826 ( 0.224 -3.405 0.211) 3.419 3.871 ( 2.460 1.269 -3.044) 4.114 3.900 ( -0.709 0.124 1.242) 1.435 3.933 ( 2.878 4.326 0.684) 5.241 3.994 ( 1.046 1.367 0.416) 1.771 4.009 ( -0.487 -0.576 1.566) 1.739 4.020 ( 0.809 -2.135 2.235) 3.195 4.090 ( 0.912 -0.943 -2.132) 2.503 4.104 ( -0.161 -0.370 -0.886) 0.973 4.129 ( 1.603 1.970 -1.785) 3.104 4.144 ( 1.389 1.413 1.255) 2.346 4.178 ( -1.196 -1.692 -2.024) 2.897 4.196 ( 1.375 -3.532 -2.079) 4.323 4.230 ( -0.144 0.533 -2.172) 2.242 4.276 ( -1.606 -1.957 -1.930) 3.183 4.316 ( 2.437 1.642 3.446) 4.529 4.362 ( 3.138 -2.730 2.638) 4.925 4.418 ( 1.884 2.713 1.856) 3.788 4.437 ( 0.651 0.779 0.269) 1.050 4.455 ( 1.733 1.511 -1.728) 2.876 4.478 ( 2.085 -1.526 -3.327) 4.213 4.520 ( -0.550 0.155 0.330) 0.659 4.534 ( 0.165 -0.972 1.710) 1.974 4.590 ( -1.029 0.952 -2.439) 2.813 4.621 ( 0.409 -1.345 -3.877) 4.124 4.727 ( 0.870 2.629 -0.588) 2.831 4.754 ( -3.409 -0.191 0.719) 3.490 4.809 ( 1.772 -0.397 -0.663) 1.933 4.831 ( 2.185 -2.296 -0.597) 3.225 4.857 ( -0.923 0.691 -1.237) 1.691 4.895 ( 3.250 1.693 3.380) 4.985 4.917 ( -2.951 -4.669 -1.510) 5.726 4.986 ( 0.754 -5.036 0.852) 5.162 5.122 ( -0.732 1.223 1.376) 1.981 5.135 ( 1.955 -0.233 -0.683) 2.084 5.249 ( -0.087 0.799 -0.314) 0.863 5.290 ( -0.746 -1.756 -1.127) 2.216 5.354 ( -0.185 0.812 0.682) 1.077 5.413 ( -3.208 -0.761 3.647) 4.917 5.462 ( -4.161 -1.221 4.505) 6.253 5.515 ( -2.632 -3.793 2.067) 5.058 5.633 ( -0.341 5.507 2.720) 6.152 5.746 ( -3.204 -4.930 2.499) 6.389 5.849 ( -2.674 2.625 -6.897) 7.849 5.868 ( -3.810 1.132 -5.452) 6.747 5.942 ( -0.086 3.086 -0.217) 3.095 5.967 ( -2.929 0.316 1.312) 3.225 6.024 ( -0.960 4.151 1.995) 4.704 6.088 ( -0.299 -1.724 -2.248) 2.848 6.159 ( 0.656 3.465 -0.487) 3.560 6.175 ( -0.052 2.729 -1.257) 3.005 6.288 ( -0.325 0.065 1.046) 1.097 6.332 ( -0.506 -2.906 -1.476) 3.298 6.373 ( 1.210 2.553 -0.478) 2.866 6.403 ( -0.416 1.097 -0.855) 1.451 6.502 ( -0.037 2.663 -0.125) 2.666 6.512 ( -2.169 0.740 -0.396) 2.326 6.602 ( 1.717 4.277 2.914) 5.453 6.632 ( 2.321 2.069 2.281) 3.856 6.671 ( 0.342 2.539 3.408) 4.264 6.705 ( 0.481 3.606 -0.675) 3.700 6.744 ( 0.511 -0.243 -0.994) 1.144 6.760 ( 0.975 -3.066 2.175) 3.883 6.804 ( -1.677 0.824 -1.220) 2.232 6.874 ( -1.629 -4.210 -1.067) 4.638 6.896 ( 0.267 -0.688 0.378) 0.829 6.917 ( -0.001 -2.766 -0.522) 2.815 6.971 ( 1.836 1.187 -1.746) 2.797 6.981 ( 1.393 0.191 0.231) 1.425 7.063 ( -0.899 0.884 -1.169) 1.719 7.078 ( -0.846 -0.571 0.934) 1.384 7.123 ( -0.496 1.417 -1.728) 2.289 7.134 ( 0.404 0.175 -1.808) 1.861 7.325 ( -0.461 1.223 1.554) 2.031 7.352 ( -0.331 -1.212 -0.911) 1.552 7.444 ( 0.429 -0.273 1.706) 1.781 7.468 ( 0.110 -2.293 -0.253) 2.310 7.805 ( -0.192 0.758 -0.554) 0.958 7.819 ( -0.832 1.090 -0.406) 1.430 7.836 ( -0.749 1.291 0.295) 1.522 7.858 ( 0.948 2.760 -1.141) 3.133 7.902 ( 1.020 -3.675 1.142) 3.981 7.907 ( 0.383 -2.120 2.921) 3.630 7.963 ( 1.131 0.767 0.291) 1.397 7.992 ( 0.656 -1.729 1.004) 2.104 8.099 ( -0.399 0.746 -1.326) 1.573 8.126 ( -1.247 -1.755 -1.399) 2.568 8.293 ( 0.992 -0.673 -0.286) 1.232 8.302 ( -0.095 -1.563 -0.016) 1.566 8.417 ( 0.425 1.266 0.370) 1.386 8.422 ( 0.375 0.742 -0.063) 0.833 8.593 ( -0.248 0.891 2.661) 2.817 8.613 ( 0.211 -0.908 2.034) 2.237 8.651 ( 0.497 1.296 -2.816) 3.140 8.678 ( 0.122 -1.043 -2.550) 2.757 8.734 ( 0.803 0.014 0.587) 0.995 8.743 ( 0.788 -0.678 -0.110) 1.045 ======================= Grid point 53 (31/32) ======================= q-point: (-0.40 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -0.521 7.066 5.952) 9.253 1.321 ( 3.941 1.732 1.512) 4.563 1.420 ( 3.875 7.710 0.530) 8.645 1.511 ( 2.925 -1.629 -4.626) 5.710 1.647 ( -0.694 7.045 -2.161) 7.402 1.679 ( 0.902 4.320 0.326) 4.425 1.739 ( 1.985 1.608 -2.138) 3.331 1.810 ( -0.063 -0.608 1.274) 1.413 1.918 ( 2.836 3.659 1.166) 4.774 1.956 ( -1.438 3.080 3.472) 4.859 2.006 ( 1.717 -4.935 -5.963) 7.928 2.064 ( -0.017 -3.173 -2.063) 3.785 2.132 ( 3.758 3.797 -0.711) 5.389 2.175 ( 4.507 -1.331 -3.827) 6.060 2.317 ( 0.359 -2.187 -2.333) 3.217 2.329 ( 0.690 -2.192 -1.226) 2.605 2.376 ( 1.565 0.013 -2.820) 3.226 2.406 ( 1.557 -0.135 0.659) 1.696 2.412 ( 1.309 -0.585 -0.876) 1.680 2.466 ( 4.547 -6.008 -3.605) 8.353 2.589 ( -2.517 -0.551 5.745) 6.297 2.616 ( -2.477 -1.515 2.486) 3.822 2.667 ( -5.689 0.674 0.896) 5.799 2.690 ( -3.015 -1.558 0.122) 3.396 2.707 ( -1.546 -0.749 -1.019) 1.998 2.746 ( 0.253 -3.750 1.724) 4.135 2.839 ( 0.927 1.217 -0.087) 1.532 2.893 ( 1.683 -3.345 -0.312) 3.757 2.965 ( 0.833 1.998 -0.258) 2.180 2.986 ( 1.050 0.913 -2.229) 2.628 3.033 ( -0.306 -0.997 1.892) 2.160 3.055 ( -0.559 -3.248 -1.360) 3.565 3.122 ( -3.077 -1.257 2.466) 4.139 3.148 ( 0.763 -1.944 1.559) 2.607 3.212 ( -1.407 0.217 -3.269) 3.566 3.240 ( -0.171 -1.886 -1.368) 2.336 3.302 ( -3.098 0.617 1.301) 3.416 3.318 ( -2.882 -1.038 0.581) 3.118 3.411 ( -2.330 -0.553 1.208) 2.682 3.423 ( -0.618 -1.510 2.074) 2.639 3.615 ( -1.937 2.783 3.093) 4.590 3.643 ( -0.039 1.412 0.779) 1.613 3.660 ( -0.228 -0.298 0.037) 0.377 3.674 ( 1.221 -2.105 1.378) 2.797 3.740 ( -0.855 1.183 2.338) 2.756 3.753 ( -2.313 -1.075 2.398) 3.501 3.794 ( -0.972 -0.889 0.558) 1.431 3.814 ( 0.075 0.528 0.230) 0.581 3.843 ( -2.827 0.829 -0.871) 3.072 3.927 ( 0.334 -1.433 -1.408) 2.037 3.976 ( -0.711 3.212 -0.959) 3.426 3.994 ( 1.046 1.389 0.570) 1.830 4.018 ( 0.804 0.853 1.728) 2.088 4.039 ( 0.370 -1.597 1.035) 1.939 4.067 ( -2.262 3.003 0.072) 3.760 4.087 ( -0.252 1.215 -1.849) 2.227 4.126 ( -1.131 -0.619 -2.676) 2.970 4.132 ( -0.848 -2.226 0.968) 2.571 4.185 ( -1.498 -0.826 -0.575) 1.804 4.203 ( -2.842 -2.456 -0.699) 3.820 4.205 ( -2.413 -2.949 -1.509) 4.099 4.237 ( 2.076 -2.500 0.191) 3.255 4.337 ( -1.209 2.382 2.231) 3.480 4.393 ( -1.616 -3.015 1.205) 3.627 4.404 ( -2.742 2.342 -1.069) 3.761 4.444 ( -2.489 -1.636 0.096) 2.980 4.479 ( -1.072 1.306 -2.458) 2.983 4.481 ( 0.272 2.330 0.349) 2.372 4.501 ( 0.877 -0.840 0.323) 1.257 4.522 ( 0.706 -1.413 0.487) 1.653 4.581 ( -1.468 2.192 -1.301) 2.942 4.632 ( -0.378 -1.339 -2.488) 2.851 4.708 ( -0.264 2.853 -2.032) 3.513 4.748 ( -0.082 -0.555 1.246) 1.367 4.796 ( 0.704 1.063 0.410) 1.339 4.839 ( -0.456 -3.448 0.380) 3.499 4.905 ( 2.439 -1.497 -3.868) 4.812 4.908 ( 1.588 -1.168 -1.831) 2.690 4.980 ( 3.594 -1.175 0.058) 3.781 4.983 ( -0.822 -0.918 -1.883) 2.251 5.083 ( -1.530 1.475 2.713) 3.446 5.132 ( -3.731 -3.523 1.052) 5.238 5.226 ( -0.237 1.149 0.663) 1.348 5.256 ( 0.905 -1.713 2.482) 3.149 5.362 ( 0.859 -0.517 1.344) 1.677 5.397 ( 2.255 -4.141 0.233) 4.721 5.519 ( 3.445 1.819 1.797) 4.290 5.555 ( 6.449 -1.359 4.229) 7.831 5.721 ( 1.083 2.879 2.119) 3.735 5.725 ( 5.499 2.725 0.419) 6.151 5.789 ( 0.073 4.332 -7.081) 8.302 5.844 ( -0.527 -0.829 -2.067) 2.289 5.895 ( 0.843 0.129 -0.059) 0.855 5.929 ( 0.060 -2.408 3.202) 4.007 6.055 ( 2.102 1.908 -0.399) 2.866 6.082 ( -0.274 -0.537 -1.284) 1.418 6.168 ( 0.066 4.270 -0.538) 4.305 6.189 ( 1.464 3.729 -2.170) 4.556 6.285 ( -0.249 -0.752 2.183) 2.323 6.316 ( -0.674 -2.352 -1.264) 2.754 6.393 ( -0.818 1.880 -1.428) 2.499 6.398 ( 0.941 1.775 -0.434) 2.055 6.489 ( 0.051 2.006 0.429) 2.052 6.508 ( 0.923 0.249 0.164) 0.970 6.633 ( 0.789 7.414 1.770) 7.664 6.655 ( -1.846 3.192 -0.392) 3.709 6.675 ( 0.337 2.544 3.404) 4.263 6.696 ( 0.761 0.403 0.614) 1.057 6.749 ( -2.122 0.225 -2.072) 2.974 6.783 ( 0.415 0.174 -0.152) 0.475 6.814 ( 1.917 -4.093 1.501) 4.763 6.835 ( 0.247 -3.050 -1.075) 3.243 6.898 ( -0.277 -0.372 0.568) 0.734 6.916 ( 0.618 -2.024 0.438) 2.161 6.964 ( -1.924 0.415 -1.639) 2.561 6.969 ( -2.280 -0.247 -1.668) 2.835 7.064 ( -0.473 0.602 2.476) 2.592 7.070 ( 0.412 0.321 1.442) 1.534 7.101 ( -0.739 2.103 -1.747) 2.832 7.142 ( 0.258 -1.394 -2.800) 3.139 7.309 ( -0.983 0.712 1.376) 1.834 7.335 ( -1.456 -1.686 0.913) 2.407 7.447 ( 0.988 2.607 -0.166) 2.793 7.511 ( 2.358 -3.532 -0.877) 4.336 7.787 ( -0.930 0.759 0.214) 1.219 7.802 ( -0.566 1.793 0.599) 1.973 7.826 ( 0.125 0.800 0.037) 0.811 7.881 ( 0.805 1.835 -1.309) 2.393 7.897 ( -1.272 -3.626 1.653) 4.183 7.919 ( 0.018 -2.285 1.400) 2.680 7.977 ( -0.375 0.585 0.672) 0.966 7.988 ( -0.852 -0.584 0.516) 1.155 8.108 ( 1.130 -0.081 -1.609) 1.968 8.122 ( 1.283 -1.364 -1.407) 2.342 8.292 ( -0.857 -0.467 -0.199) 0.997 8.305 ( -0.007 -1.734 -0.214) 1.747 8.412 ( -0.745 1.078 0.404) 1.371 8.417 ( -0.906 0.727 0.524) 1.274 8.588 ( -0.282 1.971 2.349) 3.080 8.624 ( 0.431 -1.331 2.070) 2.499 8.657 ( 0.216 0.289 -2.540) 2.566 8.671 ( -0.570 -0.760 -2.716) 2.877 8.738 ( -0.532 0.173 0.280) 0.626 8.745 ( -0.571 -0.593 -0.207) 0.849 ======================= Grid point 54 (32/32) ======================= q-point: (-0.20 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 8.066 13.557 5.110) 16.582 1.427 ( 2.221 14.769 1.504) 15.011 1.498 ( 5.052 3.398 0.355) 6.099 1.612 ( 4.931 -0.205 -2.653) 5.604 1.648 ( 6.463 0.080 -0.373) 6.474 1.742 ( 2.116 -3.251 0.817) 3.964 1.794 ( 1.001 0.369 -0.436) 1.153 1.859 ( 6.030 -3.127 -1.096) 6.880 1.923 ( -0.452 2.655 1.583) 3.124 1.993 ( 2.452 4.635 1.798) 5.543 2.044 ( 0.136 -6.149 -3.266) 6.964 2.106 ( -1.361 -5.744 0.436) 5.919 2.201 ( 5.798 3.663 -2.106) 7.174 2.247 ( 0.673 0.214 0.882) 1.130 2.284 ( -3.728 -1.046 -3.469) 5.199 2.294 ( -2.605 -1.961 -1.857) 3.752 2.369 ( -6.450 3.904 0.066) 7.540 2.389 ( -2.168 1.235 -2.431) 3.484 2.471 ( -4.803 -0.312 1.821) 5.146 2.482 ( -5.451 -0.650 1.866) 5.798 2.562 ( 1.909 0.803 2.197) 3.019 2.595 ( 7.977 0.503 1.162) 8.077 2.609 ( -2.572 -0.922 0.175) 2.738 2.650 ( 1.743 -1.262 1.601) 2.682 2.695 ( 2.364 -2.494 -2.134) 4.045 2.734 ( -1.639 -5.606 2.888) 6.516 2.872 ( 2.453 -0.632 -2.057) 3.264 2.892 ( 1.236 -1.993 -3.753) 4.426 2.941 ( -2.557 -0.292 -3.233) 4.132 2.953 ( -1.236 -0.682 2.061) 2.498 3.032 ( -0.737 -0.220 -2.505) 2.620 3.072 ( 1.392 -3.049 -1.322) 3.603 3.134 ( 2.848 0.206 3.621) 4.612 3.164 ( 0.854 -0.833 1.279) 1.749 3.217 ( 2.046 2.637 -3.407) 4.770 3.241 ( 0.414 0.300 -0.823) 0.969 3.257 ( 1.755 -0.792 -1.154) 2.245 3.302 ( 2.671 -2.965 2.578) 4.751 3.363 ( -1.947 -0.655 1.652) 2.636 3.382 ( -2.682 -2.014 1.567) 3.702 3.533 ( -4.678 3.473 1.446) 6.003 3.581 ( -4.511 -0.237 0.253) 4.524 3.654 ( -0.433 -0.165 -0.333) 0.570 3.676 ( -1.877 0.317 -0.961) 2.132 3.707 ( -2.138 -3.217 2.818) 4.782 3.711 ( -1.102 -1.458 1.401) 2.303 3.772 ( -2.952 2.041 0.078) 3.590 3.803 ( -1.126 -0.382 -1.640) 2.026 3.843 ( 2.952 0.134 -1.033) 3.130 3.877 ( -2.710 0.582 -3.430) 4.410 3.957 ( -2.147 3.338 3.709) 5.433 3.986 ( -3.129 1.173 -0.821) 3.441 4.000 ( -2.890 1.918 1.682) 3.855 4.033 ( -2.442 -1.782 1.905) 3.573 4.053 ( -0.814 -1.434 -2.848) 3.291 4.064 ( -1.453 0.175 -0.491) 1.543 4.085 ( -1.952 -2.731 1.405) 3.639 4.104 ( -1.724 -0.705 0.673) 1.981 4.117 ( -0.176 -3.792 -0.900) 3.901 4.147 ( -1.444 -1.920 -2.390) 3.388 4.187 ( -0.727 -0.148 -0.018) 0.742 4.236 ( -1.832 -2.719 0.509) 3.318 4.296 ( -2.241 0.446 0.849) 2.437 4.311 ( -2.325 -0.558 -0.190) 2.399 4.358 ( -1.929 0.754 0.574) 2.149 4.392 ( -2.111 -2.691 0.159) 3.424 4.439 ( -2.243 0.760 0.045) 2.369 4.454 ( -1.879 0.351 -1.564) 2.470 4.495 ( -1.031 1.761 2.699) 3.383 4.535 ( 0.161 -2.336 -1.938) 3.039 4.568 ( 0.406 -0.377 0.856) 1.020 4.620 ( -0.830 -3.959 0.866) 4.136 4.698 ( 0.211 2.531 -2.311) 3.433 4.727 ( -1.260 0.281 -1.298) 1.831 4.835 ( 0.558 0.202 -1.733) 1.832 4.851 ( -0.260 -3.019 1.116) 3.229 4.889 ( -0.784 4.130 0.367) 4.220 4.945 ( 1.956 -0.004 -2.350) 3.057 4.992 ( 1.347 -3.704 -1.159) 4.108 5.022 ( 0.417 -4.802 -2.747) 5.548 5.074 ( -1.370 -0.332 3.836) 4.087 5.076 ( -0.091 -0.393 3.232) 3.257 5.205 ( -0.988 1.905 -1.308) 2.513 5.257 ( -1.341 -3.320 -1.148) 3.760 5.478 ( 9.695 4.306 -0.351) 10.614 5.509 ( -1.878 3.946 9.604) 10.552 5.568 ( 7.412 -2.275 4.729) 9.082 5.623 ( -0.016 -4.639 10.837) 11.788 5.732 ( 2.231 8.575 -9.962) 13.332 5.853 ( 3.687 2.752 -0.193) 4.605 5.877 ( 7.515 6.377 -3.608) 10.496 5.891 ( 3.717 -3.233 -5.737) 7.562 5.948 ( 1.091 -1.774 -0.482) 2.138 5.992 ( 5.367 -2.733 -4.147) 7.312 6.077 ( -0.069 1.684 0.480) 1.753 6.094 ( 1.360 -0.290 1.159) 1.810 6.164 ( -0.107 3.143 -0.760) 3.236 6.202 ( -0.850 1.021 -2.459) 2.795 6.284 ( 0.023 1.608 2.228) 2.747 6.313 ( 0.761 -0.359 -0.467) 0.962 6.364 ( -1.043 3.750 -0.539) 3.929 6.419 ( 1.085 -0.328 -0.033) 1.134 6.483 ( -1.063 3.981 0.257) 4.129 6.536 ( 1.018 -0.089 1.131) 1.524 6.601 ( -3.123 1.923 -0.450) 3.695 6.635 ( -1.059 3.624 0.214) 3.782 6.677 ( 0.317 2.311 2.876) 3.703 6.718 ( 0.979 0.660 -1.137) 1.639 6.729 ( 1.455 -0.040 0.629) 1.585 6.777 ( 0.201 -3.474 -0.240) 3.488 6.833 ( 0.360 0.619 -1.175) 1.376 6.863 ( -1.457 0.567 2.114) 2.629 6.871 ( -1.280 -2.297 0.477) 2.673 6.917 ( -1.250 -3.162 -1.941) 3.915 6.928 ( -0.039 0.178 0.294) 0.346 6.943 ( 0.521 -1.379 -2.224) 2.668 7.053 ( -0.893 0.898 2.301) 2.627 7.067 ( -0.565 0.415 1.575) 1.724 7.104 ( 0.978 0.813 0.039) 1.272 7.131 ( -0.886 -1.204 -1.706) 2.268 7.295 ( -0.061 0.680 2.195) 2.298 7.316 ( 0.118 -1.143 2.554) 2.800 7.467 ( 0.274 3.331 -2.367) 4.095 7.529 ( -1.056 -2.788 -1.501) 3.338 7.777 ( -0.464 4.098 1.143) 4.279 7.796 ( 0.939 2.986 0.377) 3.152 7.852 ( 0.821 -2.126 -0.730) 2.393 7.862 ( -0.575 -2.626 1.378) 3.021 7.887 ( -0.597 1.055 -0.022) 1.212 7.909 ( -0.831 -1.531 1.506) 2.302 7.950 ( -1.401 -0.482 -0.925) 1.746 7.967 ( -1.310 -1.760 0.656) 2.290 8.146 ( 2.534 0.098 -1.439) 2.916 8.169 ( 2.834 -1.652 -0.210) 3.287 8.260 ( -2.116 0.455 -0.298) 2.185 8.289 ( -1.413 -2.375 0.142) 2.767 8.390 ( -1.213 0.988 0.353) 1.604 8.395 ( -0.876 0.411 0.019) 0.967 8.588 ( 0.031 2.786 1.373) 3.106 8.628 ( -0.297 -1.020 0.055) 1.064 8.652 ( -0.383 0.278 -1.711) 1.776 8.664 ( 0.543 -0.752 -0.656) 1.136 8.715 ( -1.399 0.183 -0.499) 1.497 8.724 ( -1.246 -0.318 -0.159) 1.295 =================== 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 3/15120 10.0 208.493 375.597 227.471 0.000 13.796 0.000 3/15120 20.0 37.777 65.758 44.355 0.000 2.585 0.000 3/15120 30.0 13.853 22.128 15.677 0.000 0.862 0.000 3/15120 40.0 7.364 11.109 8.086 0.000 0.440 0.000 3/15120 50.0 4.775 6.955 5.147 0.000 0.276 0.000 3/15120 60.0 3.473 4.950 3.702 0.000 0.194 0.000 3/15120 70.0 2.714 3.816 2.874 0.000 0.147 0.000 3/15120 80.0 2.225 3.100 2.347 0.000 0.117 0.000 3/15120 90.0 1.886 2.612 1.985 0.000 0.096 0.000 3/15120 100.0 1.638 2.259 1.721 0.000 0.082 0.000 3/15120 110.0 1.450 1.993 1.522 0.000 0.071 0.000 3/15120 120.0 1.301 1.785 1.365 0.000 0.062 0.000 3/15120 130.0 1.181 1.618 1.239 0.000 0.056 0.000 3/15120 140.0 1.082 1.480 1.135 0.000 0.050 0.000 3/15120 150.0 0.999 1.365 1.048 0.000 0.046 0.000 3/15120 160.0 0.928 1.267 0.973 0.000 0.042 0.000 3/15120 170.0 0.867 1.183 0.909 0.000 0.039 0.000 3/15120 180.0 0.814 1.110 0.853 0.000 0.036 0.000 3/15120 190.0 0.767 1.045 0.804 0.000 0.034 0.000 3/15120 200.0 0.725 0.988 0.760 0.000 0.032 0.000 3/15120 210.0 0.688 0.937 0.721 0.000 0.030 0.000 3/15120 220.0 0.654 0.891 0.686 0.000 0.028 0.000 3/15120 230.0 0.624 0.850 0.654 0.000 0.027 0.000 3/15120 240.0 0.596 0.812 0.625 0.000 0.026 0.000 3/15120 250.0 0.571 0.777 0.599 0.000 0.025 0.000 3/15120 260.0 0.548 0.746 0.575 0.000 0.023 0.000 3/15120 270.0 0.527 0.717 0.552 0.000 0.022 0.000 3/15120 280.0 0.507 0.690 0.532 0.000 0.022 0.000 3/15120 290.0 0.489 0.665 0.513 0.000 0.021 0.000 3/15120 300.0 0.472 0.642 0.495 0.000 0.020 0.000 3/15120 310.0 0.456 0.621 0.478 0.000 0.019 0.000 3/15120 320.0 0.441 0.600 0.463 0.000 0.019 0.000 3/15120 330.0 0.428 0.582 0.449 0.000 0.018 0.000 3/15120 340.0 0.415 0.564 0.435 0.000 0.017 0.000 3/15120 350.0 0.403 0.547 0.422 0.000 0.017 0.000 3/15120 360.0 0.391 0.532 0.410 0.000 0.016 0.000 3/15120 370.0 0.380 0.517 0.399 0.000 0.016 0.000 3/15120 380.0 0.370 0.503 0.388 0.000 0.015 0.000 3/15120 390.0 0.360 0.490 0.378 0.000 0.015 0.000 3/15120 400.0 0.351 0.477 0.368 0.000 0.015 0.000 3/15120 410.0 0.342 0.465 0.359 0.000 0.014 0.000 3/15120 420.0 0.334 0.454 0.350 0.000 0.014 0.000 3/15120 430.0 0.326 0.443 0.342 0.000 0.014 0.000 3/15120 440.0 0.319 0.433 0.334 0.000 0.013 0.000 3/15120 450.0 0.311 0.423 0.327 0.000 0.013 0.000 3/15120 460.0 0.304 0.414 0.319 0.000 0.013 0.000 3/15120 470.0 0.298 0.405 0.312 0.000 0.012 0.000 3/15120 480.0 0.292 0.396 0.306 0.000 0.012 0.000 3/15120 490.0 0.286 0.388 0.300 0.000 0.012 0.000 3/15120 500.0 0.280 0.380 0.293 0.000 0.012 0.000 3/15120 510.0 0.274 0.373 0.288 0.000 0.011 0.000 3/15120 520.0 0.269 0.365 0.282 0.000 0.011 0.000 3/15120 530.0 0.264 0.358 0.277 0.000 0.011 0.000 3/15120 540.0 0.259 0.352 0.271 0.000 0.011 0.000 3/15120 550.0 0.254 0.345 0.266 0.000 0.010 0.000 3/15120 560.0 0.249 0.339 0.262 0.000 0.010 0.000 3/15120 570.0 0.245 0.333 0.257 0.000 0.010 0.000 3/15120 580.0 0.241 0.327 0.253 0.000 0.010 0.000 3/15120 590.0 0.237 0.322 0.248 0.000 0.010 0.000 3/15120 600.0 0.233 0.316 0.244 0.000 0.010 0.000 3/15120 610.0 0.229 0.311 0.240 0.000 0.009 0.000 3/15120 620.0 0.225 0.306 0.236 0.000 0.009 0.000 3/15120 630.0 0.221 0.301 0.232 0.000 0.009 0.000 3/15120 640.0 0.218 0.296 0.229 0.000 0.009 0.000 3/15120 650.0 0.215 0.292 0.225 0.000 0.009 0.000 3/15120 660.0 0.211 0.287 0.222 0.000 0.009 0.000 3/15120 670.0 0.208 0.283 0.218 0.000 0.009 0.000 3/15120 680.0 0.205 0.279 0.215 0.000 0.008 0.000 3/15120 690.0 0.202 0.275 0.212 0.000 0.008 0.000 3/15120 700.0 0.199 0.271 0.209 0.000 0.008 0.000 3/15120 710.0 0.196 0.267 0.206 0.000 0.008 0.000 3/15120 720.0 0.194 0.263 0.203 0.000 0.008 0.000 3/15120 730.0 0.191 0.259 0.200 0.000 0.008 0.000 3/15120 740.0 0.188 0.256 0.198 0.000 0.008 0.000 3/15120 750.0 0.186 0.252 0.195 0.000 0.008 0.000 3/15120 760.0 0.183 0.249 0.192 0.000 0.008 0.000 3/15120 770.0 0.181 0.246 0.190 0.000 0.007 0.000 3/15120 780.0 0.179 0.243 0.187 0.000 0.007 0.000 3/15120 790.0 0.176 0.240 0.185 0.000 0.007 0.000 3/15120 800.0 0.174 0.237 0.183 0.000 0.007 0.000 3/15120 810.0 0.172 0.234 0.180 0.000 0.007 0.000 3/15120 820.0 0.170 0.231 0.178 0.000 0.007 0.000 3/15120 830.0 0.168 0.228 0.176 0.000 0.007 0.000 3/15120 840.0 0.166 0.225 0.174 0.000 0.007 0.000 3/15120 850.0 0.164 0.223 0.172 0.000 0.007 0.000 3/15120 860.0 0.162 0.220 0.170 0.000 0.007 0.000 3/15120 870.0 0.160 0.217 0.168 0.000 0.007 0.000 3/15120 880.0 0.158 0.215 0.166 0.000 0.006 0.000 3/15120 890.0 0.156 0.213 0.164 0.000 0.006 0.000 3/15120 900.0 0.155 0.210 0.162 0.000 0.006 0.000 3/15120 910.0 0.153 0.208 0.160 0.000 0.006 0.000 3/15120 920.0 0.151 0.206 0.159 0.000 0.006 0.000 3/15120 930.0 0.150 0.203 0.157 0.000 0.006 0.000 3/15120 940.0 0.148 0.201 0.155 0.000 0.006 0.000 3/15120 950.0 0.146 0.199 0.154 0.000 0.006 0.000 3/15120 960.0 0.145 0.197 0.152 0.000 0.006 0.000 3/15120 970.0 0.143 0.195 0.151 0.000 0.006 0.000 3/15120 980.0 0.142 0.193 0.149 0.000 0.006 0.000 3/15120 990.0 0.141 0.191 0.147 0.000 0.006 0.000 3/15120 1000.0 0.139 0.189 0.146 0.000 0.006 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m573.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:08:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|