----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:09:34]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.430490275920302 -5.422258059999999 0.000000000000000 b 5.430490275920302 5.422258059999999 0.000000000000000 c -2.634770799858028 0.000000000000000 14.738017286290715 Atomic positions (fractional): *1 Tl 0.25530795339174 0.34189604330962 0.37964845587864 204.383 2 Tl 0.65810395669038 0.74469204660826 0.12035154412136 204.383 3 Tl 0.74469204660826 0.65810395669038 0.62035154412136 204.383 4 Tl 0.34189604330962 0.25530795339174 0.87964845587864 204.383 *5 Tl 0.15435243617751 0.81823939440943 0.11566959537669 204.383 6 Tl 0.18176060559057 0.84564756382249 0.38433040462331 204.383 7 Tl 0.84564756382249 0.18176060559057 0.88433040462331 204.383 8 Tl 0.81823939440943 0.15435243617751 0.61566959537669 204.383 *9 In 0.91735875249762 0.28882556471029 0.15242957138385 114.818 10 In 0.71117443528971 0.08264124750238 0.34757042861615 114.818 11 In 0.08264124750238 0.71117443528971 0.84757042861615 114.818 12 In 0.28882556471029 0.91735875249762 0.65242957138385 114.818 *13 In 0.71044222975512 0.57915939807444 0.34582483582254 114.818 14 In 0.42084060192556 0.28955777024488 0.15417516417746 114.818 15 In 0.28955777024488 0.42084060192556 0.65417516417746 114.818 16 In 0.57915939807444 0.71044222975512 0.84582483582254 114.818 *17 S 0.95520525087746 0.57077147163177 0.25199594720157 32.065 18 S 0.42922852836823 0.04479474912254 0.24800405279843 32.065 19 S 0.04479474912254 0.42922852836823 0.74800405279843 32.065 20 S 0.57077147163177 0.95520525087746 0.75199594720157 32.065 *21 S 0.42162583711937 0.57837416288063 0.25000000000000 32.065 22 S 0.57837416288063 0.42162583711937 0.75000000000000 32.065 *23 S 0.94727646734085 0.05272353265915 0.25000000000000 32.065 24 S 0.05272353265915 0.94727646734085 0.75000000000000 32.065 *25 S 0.69006525118249 0.35695993009514 0.44880368326103 32.065 26 S 0.64304006990486 0.30993474881751 0.05119631673897 32.065 27 S 0.30993474881751 0.64304006990486 0.55119631673897 32.065 28 S 0.35695993009514 0.69006525118249 0.94880368326103 32.065 *29 S 0.14551906871341 0.21857677828100 0.05271469165609 32.065 30 S 0.78142322171900 0.85448093128659 0.44728530834391 32.065 31 S 0.85448093128659 0.78142322171900 0.94728530834391 32.065 32 S 0.21857677828100 0.14551906871341 0.55271469165609 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.860980551840603 0.000000000000000 0.000000000000000 b 0.000000000000000 10.844516119999998 0.000000000000000 c -2.634770799858028 0.000000000000000 14.738017286290715 Atomic positions (fractional): *1 Tl 0.79860199835068 0.54329404495894 0.37964845587864 204.383 > 1 2 Tl 0.20139800164932 0.54329404495894 0.12035154412136 204.383 > 2 3 Tl 0.20139800164932 0.45670595504106 0.62035154412136 204.383 > 3 4 Tl 0.79860199835068 0.45670595504106 0.87964845587864 204.383 > 4 *5 Tl 0.98629591529347 0.83194347911596 0.11566959537669 204.383 > 5 6 Tl 0.01370408470653 0.83194347911596 0.38433040462331 204.383 > 6 7 Tl 0.01370408470653 0.16805652088404 0.88433040462331 204.383 > 7 8 Tl 0.98629591529347 0.16805652088404 0.61566959537669 204.383 > 8 9 Tl 0.29860199835068 0.04329404495894 0.37964845587864 204.383 > 1 10 Tl 0.70139800164932 0.04329404495894 0.12035154412136 204.383 > 2 11 Tl 0.70139800164932 0.95670595504106 0.62035154412136 204.383 > 3 12 Tl 0.29860199835068 0.95670595504106 0.87964845587864 204.383 > 4 13 Tl 0.48629591529347 0.33194347911596 0.11566959537669 204.383 > 5 14 Tl 0.51370408470653 0.33194347911596 0.38433040462331 204.383 > 6 15 Tl 0.51370408470653 0.66805652088404 0.88433040462331 204.383 > 7 16 Tl 0.48629591529347 0.66805652088404 0.61566959537669 204.383 > 8 *17 In 0.10309215860395 0.18573340610634 0.15242957138385 114.818 > 9 18 In 0.89690784139605 0.18573340610634 0.34757042861615 114.818 > 10 19 In 0.89690784139605 0.81426659389366 0.84757042861615 114.818 > 11 20 In 0.10309215860395 0.81426659389366 0.65242957138385 114.818 > 12 *21 In 0.14480081391478 0.43435858415966 0.34582483582254 114.818 > 13 22 In 0.85519918608522 0.43435858415966 0.15417516417746 114.818 > 14 23 In 0.85519918608522 0.56564141584034 0.65417516417746 114.818 > 15 24 In 0.14480081391478 0.56564141584034 0.84582483582254 114.818 > 16 25 In 0.60309215860395 0.68573340610634 0.15242957138385 114.818 > 9 26 In 0.39690784139605 0.68573340610634 0.34757042861615 114.818 > 10 27 In 0.39690784139605 0.31426659389366 0.84757042861615 114.818 > 11 28 In 0.60309215860395 0.31426659389366 0.65242957138385 114.818 > 12 29 In 0.64480081391478 0.93435858415966 0.34582483582254 114.818 > 13 30 In 0.35519918608522 0.93435858415966 0.15417516417746 114.818 > 14 31 In 0.35519918608522 0.06564141584034 0.65417516417746 114.818 > 15 32 In 0.64480081391478 0.06564141584034 0.84582483582254 114.818 > 16 *33 S 0.26298836125462 0.30778311037716 0.25199594720157 32.065 > 17 34 S 0.73701163874538 0.30778311037716 0.24800405279843 32.065 > 18 35 S 0.73701163874538 0.69221688962284 0.74800405279843 32.065 > 19 36 S 0.26298836125462 0.69221688962284 0.75199594720157 32.065 > 20 *37 S 0.00000000000000 0.57837416288063 0.25000000000000 32.065 > 21 38 S 0.00000000000000 0.42162583711937 0.75000000000000 32.065 > 22 *39 S 0.00000000000000 0.05272353265915 0.25000000000000 32.065 > 23 40 S 0.00000000000000 0.94727646734085 0.75000000000000 32.065 > 24 *41 S 0.02351259063882 0.33344733945632 0.44880368326103 32.065 > 25 42 S 0.97648740936119 0.33344733945632 0.05119631673897 32.065 > 26 43 S 0.97648740936119 0.66655266054368 0.55119631673897 32.065 > 27 44 S 0.02351259063882 0.66655266054368 0.94880368326103 32.065 > 28 *45 S 0.68204792349720 0.53652885478379 0.05271469165609 32.065 > 29 46 S 0.31795207650280 0.53652885478379 0.44728530834391 32.065 > 30 47 S 0.31795207650280 0.46347114521621 0.94728530834391 32.065 > 31 48 S 0.68204792349720 0.46347114521621 0.55271469165609 32.065 > 32 49 S 0.76298836125462 0.80778311037716 0.25199594720157 32.065 > 17 50 S 0.23701163874538 0.80778311037716 0.24800405279843 32.065 > 18 51 S 0.23701163874538 0.19221688962284 0.74800405279843 32.065 > 19 52 S 0.76298836125462 0.19221688962284 0.75199594720157 32.065 > 20 53 S 0.50000000000000 0.07837416288063 0.25000000000000 32.065 > 21 54 S 0.50000000000000 0.92162583711937 0.75000000000000 32.065 > 22 55 S 0.50000000000000 0.55272353265915 0.25000000000000 32.065 > 23 56 S 0.50000000000000 0.44727646734085 0.75000000000000 32.065 > 24 57 S 0.52351259063881 0.83344733945632 0.44880368326103 32.065 > 25 58 S 0.47648740936118 0.83344733945632 0.05119631673897 32.065 > 26 59 S 0.47648740936118 0.16655266054368 0.55119631673897 32.065 > 27 60 S 0.52351259063881 0.16655266054368 0.94880368326103 32.065 > 28 61 S 0.18204792349720 0.03652885478379 0.05271469165609 32.065 > 29 62 S 0.81795207650280 0.03652885478379 0.44728530834391 32.065 > 30 63 S 0.81795207650280 0.96347114521621 0.94728530834391 32.065 > 31 64 S 0.18204792349720 0.96347114521621 0.55271469165609 32.065 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.860980551840603 0.000000000000000 0.000000000000000 b 0.000000000000000 21.689032239999996 0.000000000000000 c -2.634770799858028 0.000000000000000 14.738017286290715 Atomic positions (fractional): *1 Tl 0.79860199835068 0.27164702247947 0.37964845587864 204.383 > 1 2 Tl 0.79860199835068 0.77164702247947 0.37964845587864 204.383 > 1 3 Tl 0.20139800164932 0.27164702247947 0.12035154412136 204.383 > 2 4 Tl 0.20139800164932 0.77164702247947 0.12035154412136 204.383 > 2 5 Tl 0.20139800164932 0.22835297752053 0.62035154412136 204.383 > 3 6 Tl 0.20139800164932 0.72835297752053 0.62035154412136 204.383 > 3 7 Tl 0.79860199835068 0.22835297752053 0.87964845587864 204.383 > 4 8 Tl 0.79860199835068 0.72835297752053 0.87964845587864 204.383 > 4 *9 Tl 0.98629591529347 0.41597173955798 0.11566959537669 204.383 > 5 10 Tl 0.98629591529347 0.91597173955798 0.11566959537669 204.383 > 5 11 Tl 0.01370408470653 0.41597173955798 0.38433040462331 204.383 > 6 12 Tl 0.01370408470653 0.91597173955798 0.38433040462331 204.383 > 6 13 Tl 0.01370408470653 0.08402826044202 0.88433040462331 204.383 > 7 14 Tl 0.01370408470653 0.58402826044202 0.88433040462331 204.383 > 7 15 Tl 0.98629591529347 0.08402826044202 0.61566959537669 204.383 > 8 16 Tl 0.98629591529347 0.58402826044202 0.61566959537669 204.383 > 8 17 Tl 0.29860199835068 0.02164702247947 0.37964845587864 204.383 > 1 18 Tl 0.29860199835068 0.52164702247947 0.37964845587864 204.383 > 1 19 Tl 0.70139800164932 0.02164702247947 0.12035154412136 204.383 > 2 20 Tl 0.70139800164932 0.52164702247947 0.12035154412136 204.383 > 2 21 Tl 0.70139800164932 0.47835297752053 0.62035154412136 204.383 > 3 22 Tl 0.70139800164932 0.97835297752053 0.62035154412136 204.383 > 3 23 Tl 0.29860199835068 0.47835297752053 0.87964845587864 204.383 > 4 24 Tl 0.29860199835068 0.97835297752053 0.87964845587864 204.383 > 4 25 Tl 0.48629591529347 0.16597173955798 0.11566959537669 204.383 > 5 26 Tl 0.48629591529347 0.66597173955798 0.11566959537669 204.383 > 5 27 Tl 0.51370408470653 0.16597173955798 0.38433040462331 204.383 > 6 28 Tl 0.51370408470653 0.66597173955798 0.38433040462331 204.383 > 6 29 Tl 0.51370408470653 0.33402826044202 0.88433040462331 204.383 > 7 30 Tl 0.51370408470653 0.83402826044202 0.88433040462331 204.383 > 7 31 Tl 0.48629591529347 0.33402826044202 0.61566959537669 204.383 > 8 32 Tl 0.48629591529347 0.83402826044202 0.61566959537669 204.383 > 8 *33 In 0.10309215860395 0.09286670305317 0.15242957138385 114.818 > 9 34 In 0.10309215860395 0.59286670305317 0.15242957138385 114.818 > 9 35 In 0.89690784139605 0.09286670305317 0.34757042861615 114.818 > 10 36 In 0.89690784139605 0.59286670305317 0.34757042861615 114.818 > 10 37 In 0.89690784139605 0.40713329694683 0.84757042861615 114.818 > 11 38 In 0.89690784139605 0.90713329694683 0.84757042861615 114.818 > 11 39 In 0.10309215860395 0.40713329694683 0.65242957138385 114.818 > 12 40 In 0.10309215860395 0.90713329694683 0.65242957138385 114.818 > 12 *41 In 0.14480081391478 0.21717929207983 0.34582483582254 114.818 > 13 42 In 0.14480081391478 0.71717929207983 0.34582483582254 114.818 > 13 43 In 0.85519918608522 0.21717929207983 0.15417516417746 114.818 > 14 44 In 0.85519918608522 0.71717929207983 0.15417516417746 114.818 > 14 45 In 0.85519918608522 0.28282070792017 0.65417516417746 114.818 > 15 46 In 0.85519918608522 0.78282070792017 0.65417516417746 114.818 > 15 47 In 0.14480081391478 0.28282070792017 0.84582483582254 114.818 > 16 48 In 0.14480081391478 0.78282070792017 0.84582483582254 114.818 > 16 49 In 0.60309215860395 0.34286670305317 0.15242957138385 114.818 > 9 50 In 0.60309215860395 0.84286670305317 0.15242957138385 114.818 > 9 51 In 0.39690784139605 0.34286670305317 0.34757042861615 114.818 > 10 52 In 0.39690784139605 0.84286670305317 0.34757042861615 114.818 > 10 53 In 0.39690784139605 0.15713329694683 0.84757042861615 114.818 > 11 54 In 0.39690784139605 0.65713329694683 0.84757042861615 114.818 > 11 55 In 0.60309215860395 0.15713329694683 0.65242957138385 114.818 > 12 56 In 0.60309215860395 0.65713329694683 0.65242957138385 114.818 > 12 57 In 0.64480081391478 0.46717929207983 0.34582483582254 114.818 > 13 58 In 0.64480081391478 0.96717929207983 0.34582483582254 114.818 > 13 59 In 0.35519918608522 0.46717929207983 0.15417516417746 114.818 > 14 60 In 0.35519918608522 0.96717929207983 0.15417516417746 114.818 > 14 61 In 0.35519918608522 0.03282070792017 0.65417516417746 114.818 > 15 62 In 0.35519918608522 0.53282070792017 0.65417516417746 114.818 > 15 63 In 0.64480081391478 0.03282070792017 0.84582483582254 114.818 > 16 64 In 0.64480081391478 0.53282070792017 0.84582483582254 114.818 > 16 *65 S 0.26298836125462 0.15389155518858 0.25199594720157 32.065 > 17 66 S 0.26298836125462 0.65389155518858 0.25199594720157 32.065 > 17 67 S 0.73701163874538 0.15389155518858 0.24800405279843 32.065 > 18 68 S 0.73701163874538 0.65389155518858 0.24800405279843 32.065 > 18 69 S 0.73701163874538 0.34610844481142 0.74800405279843 32.065 > 19 70 S 0.73701163874538 0.84610844481142 0.74800405279843 32.065 > 19 71 S 0.26298836125462 0.34610844481142 0.75199594720157 32.065 > 20 72 S 0.26298836125462 0.84610844481142 0.75199594720157 32.065 > 20 *73 S 0.00000000000000 0.28918708144032 0.25000000000000 32.065 > 21 74 S 0.00000000000000 0.78918708144032 0.25000000000000 32.065 > 21 75 S 0.00000000000000 0.21081291855968 0.75000000000000 32.065 > 22 76 S 0.00000000000000 0.71081291855968 0.75000000000000 32.065 > 22 *77 S 0.00000000000000 0.02636176632958 0.25000000000000 32.065 > 23 78 S 0.00000000000000 0.52636176632958 0.25000000000000 32.065 > 23 79 S 0.00000000000000 0.47363823367042 0.75000000000000 32.065 > 24 80 S 0.00000000000000 0.97363823367042 0.75000000000000 32.065 > 24 *81 S 0.02351259063882 0.16672366972816 0.44880368326103 32.065 > 25 82 S 0.02351259063882 0.66672366972816 0.44880368326103 32.065 > 25 83 S 0.97648740936119 0.16672366972816 0.05119631673897 32.065 > 26 84 S 0.97648740936119 0.66672366972816 0.05119631673897 32.065 > 26 85 S 0.97648740936119 0.33327633027184 0.55119631673897 32.065 > 27 86 S 0.97648740936119 0.83327633027184 0.55119631673897 32.065 > 27 87 S 0.02351259063882 0.33327633027184 0.94880368326103 32.065 > 28 88 S 0.02351259063882 0.83327633027184 0.94880368326103 32.065 > 28 *89 S 0.68204792349720 0.26826442739190 0.05271469165609 32.065 > 29 90 S 0.68204792349720 0.76826442739190 0.05271469165609 32.065 > 29 91 S 0.31795207650280 0.26826442739190 0.44728530834391 32.065 > 30 92 S 0.31795207650280 0.76826442739190 0.44728530834391 32.065 > 30 93 S 0.31795207650280 0.23173557260810 0.94728530834391 32.065 > 31 94 S 0.31795207650280 0.73173557260810 0.94728530834391 32.065 > 31 95 S 0.68204792349720 0.23173557260810 0.55271469165609 32.065 > 32 96 S 0.68204792349720 0.73173557260810 0.55271469165609 32.065 > 32 97 S 0.76298836125462 0.40389155518858 0.25199594720157 32.065 > 17 98 S 0.76298836125462 0.90389155518858 0.25199594720157 32.065 > 17 99 S 0.23701163874538 0.40389155518858 0.24800405279843 32.065 > 18 100 S 0.23701163874538 0.90389155518858 0.24800405279843 32.065 > 18 101 S 0.23701163874538 0.09610844481142 0.74800405279843 32.065 > 19 102 S 0.23701163874538 0.59610844481142 0.74800405279843 32.065 > 19 103 S 0.76298836125462 0.09610844481142 0.75199594720157 32.065 > 20 104 S 0.76298836125462 0.59610844481142 0.75199594720157 32.065 > 20 105 S 0.50000000000000 0.03918708144032 0.25000000000000 32.065 > 21 106 S 0.50000000000000 0.53918708144032 0.25000000000000 32.065 > 21 107 S 0.50000000000000 0.46081291855968 0.75000000000000 32.065 > 22 108 S 0.50000000000000 0.96081291855968 0.75000000000000 32.065 > 22 109 S 0.50000000000000 0.27636176632958 0.25000000000000 32.065 > 23 110 S 0.50000000000000 0.77636176632958 0.25000000000000 32.065 > 23 111 S 0.50000000000000 0.22363823367042 0.75000000000000 32.065 > 24 112 S 0.50000000000000 0.72363823367042 0.75000000000000 32.065 > 24 113 S 0.52351259063881 0.41672366972816 0.44880368326103 32.065 > 25 114 S 0.52351259063881 0.91672366972816 0.44880368326103 32.065 > 25 115 S 0.47648740936118 0.41672366972816 0.05119631673897 32.065 > 26 116 S 0.47648740936118 0.91672366972816 0.05119631673897 32.065 > 26 117 S 0.47648740936118 0.08327633027184 0.55119631673897 32.065 > 27 118 S 0.47648740936118 0.58327633027184 0.55119631673897 32.065 > 27 119 S 0.52351259063881 0.08327633027184 0.94880368326103 32.065 > 28 120 S 0.52351259063881 0.58327633027184 0.94880368326103 32.065 > 28 121 S 0.18204792349720 0.01826442739190 0.05271469165609 32.065 > 29 122 S 0.18204792349720 0.51826442739190 0.05271469165609 32.065 > 29 123 S 0.81795207650280 0.01826442739190 0.44728530834391 32.065 > 30 124 S 0.81795207650280 0.51826442739190 0.44728530834391 32.065 > 30 125 S 0.81795207650280 0.48173557260810 0.94728530834391 32.065 > 31 126 S 0.81795207650280 0.98173557260810 0.94728530834391 32.065 > 31 127 S 0.18204792349720 0.48173557260810 0.55271469165609 32.065 > 32 128 S 0.18204792349720 0.98173557260810 0.55271469165609 32.065 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0956859 0.0000000 -0.0360263 0.0000000 7.0755658 0.0000000 -0.0360249 0.0000000 8.4944887 -------------------------- Born effective charges -------------------------- 1 Tl 2.0075307 0.0544466 -0.0584465 -0.0154937 1.8114298 0.0191080 -0.0572639 0.0365546 2.2431575 2 Tl 2.0075307 -0.0544466 -0.0584465 0.0154937 1.8114298 -0.0191080 -0.0572639 -0.0365546 2.2431575 3 Tl 2.0075307 0.0544466 -0.0584465 -0.0154937 1.8114298 0.0191080 -0.0572639 0.0365546 2.2431575 4 Tl 2.0075307 -0.0544466 -0.0584465 0.0154937 1.8114298 -0.0191080 -0.0572639 -0.0365546 2.2431575 5 Tl 1.8512285 -0.1234515 0.0922789 -0.1211962 2.0313890 0.0324007 0.1181938 0.0953064 2.4520176 6 Tl 1.8512285 0.1234515 0.0922789 0.1211962 2.0313890 -0.0324007 0.1181938 -0.0953064 2.4520176 7 Tl 1.8512285 -0.1234515 0.0922789 -0.1211962 2.0313890 0.0324007 0.1181938 0.0953064 2.4520176 8 Tl 1.8512285 0.1234515 0.0922789 0.1211962 2.0313890 -0.0324007 0.1181938 -0.0953064 2.4520176 9 In 2.6115665 -0.0398373 -0.0395135 0.2072814 3.3281621 0.0875823 0.0581430 0.0460254 2.7397287 10 In 2.6115665 0.0398373 -0.0395135 -0.2072814 3.3281621 -0.0875823 0.0581430 -0.0460254 2.7397287 11 In 2.6115665 -0.0398373 -0.0395135 0.2072814 3.3281621 0.0875823 0.0581430 0.0460254 2.7397287 12 In 2.6115665 0.0398373 -0.0395135 -0.2072814 3.3281621 -0.0875823 0.0581430 -0.0460254 2.7397287 13 In 3.2140280 -0.0330571 0.0865366 0.2174333 2.4401411 0.0771998 -0.0603922 -0.0092721 2.6399402 14 In 3.2140280 0.0330571 0.0865366 -0.2174333 2.4401411 -0.0771998 -0.0603922 0.0092721 2.6399402 15 In 3.2140280 -0.0330571 0.0865366 0.2174333 2.4401411 0.0771998 -0.0603922 -0.0092721 2.6399402 16 In 3.2140280 0.0330571 0.0865366 -0.2174333 2.4401411 -0.0771998 -0.0603922 0.0092721 2.6399402 17 S -2.3582003 -0.0227569 -0.4158966 -0.0917268 -2.5084355 -0.2013533 -0.3847455 -0.2268905 -2.4998902 18 S -2.3582003 0.0227569 -0.4158966 0.0917268 -2.5084355 0.2013533 -0.3847455 0.2268905 -2.4998902 19 S -2.3582003 -0.0227569 -0.4158966 -0.0917268 -2.5084355 -0.2013533 -0.3847455 -0.2268905 -2.4998902 20 S -2.3582003 0.0227569 -0.4158966 0.0917268 -2.5084355 0.2013533 -0.3847455 0.2268905 -2.4998902 21 S -2.6602200 0.0000000 0.1006297 0.0000000 -2.3151286 0.0000000 0.1536878 0.0000000 -2.5605640 22 S -2.6602200 0.0000000 0.1006297 0.0000000 -2.3151286 0.0000000 0.1536878 0.0000000 -2.5605640 23 S -2.6001368 0.0000000 0.5753480 0.0000000 -2.5996296 0.0000000 0.6062784 0.0000000 -2.4841092 24 S -2.6001368 0.0000000 0.5753480 0.0000000 -2.5996296 0.0000000 0.6062784 0.0000000 -2.4841092 25 S -2.2026558 -0.6437757 -0.0371008 -0.7252964 -2.3950911 0.1581284 0.0112119 -0.0314720 -2.5406224 26 S -2.2026558 0.6437757 -0.0371008 0.7252964 -2.3950911 -0.1581284 0.0112119 0.0314720 -2.5406224 27 S -2.2026558 -0.6437757 -0.0371008 -0.7252964 -2.3950911 0.1581284 0.0112119 -0.0314720 -2.5406224 28 S -2.2026558 0.6437757 -0.0371008 0.7252964 -2.3950911 -0.1581284 0.0112119 0.0314720 -2.5406224 29 S -2.4933192 0.7699785 0.0341530 0.6482926 -2.2502163 0.1373756 -0.0651302 -0.0637084 -2.5119948 30 S -2.4933192 -0.7699785 0.0341530 -0.6482926 -2.2502163 -0.1373756 -0.0651302 0.0637084 -2.5119948 31 S -2.4933192 0.7699785 0.0341530 0.6482926 -2.2502163 0.1373756 -0.0651302 -0.0637084 -2.5119948 32 S -2.4933192 -0.7699785 0.0341530 -0.6482926 -2.2502163 -0.1373756 -0.0651302 0.0637084 -2.5119948 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 21984/21984 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4760 Number of blocks in projector: 4760 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: 1040 Use submatrix version of eigh solver. (1) Block: 500 / 1040 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1040 / 1040 (2) Block: 250 / 540 (2) 237 eigenvectors found. (2) Block: 540 / 540 (2) 279 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 527 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 240 eigenvectors found. (2) Block: 508 / 508 (2) 244 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 494 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 240 eigenvectors found. (2) Block: 508 / 508 (2) 244 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 494 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 241 eigenvectors found. (2) Block: 500 / 568 (2) 241 eigenvectors found. (2) Block: 568 / 568 (2) 61 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 241 eigenvectors found. (2) Block: 500 / 568 (2) 241 eigenvectors found. (2) Block: 568 / 568 (2) 61 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 241 eigenvectors found. (2) Block: 500 / 568 (2) 241 eigenvectors found. (2) Block: 568 / 568 (2) 61 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4760, 4688), data: False |-- (568, 559), data: False |-- (568, 559), data: False |-- (568, 16), data: (568, 25) @ (25, 16) |-- (68, 61), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (568, 559), data: False |-- (568, 559), data: False |-- (568, 16), data: (568, 25) @ (25, 16) |-- (68, 61), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (568, 559), data: False |-- (568, 559), data: False |-- (568, 16), data: (568, 25) @ (25, 16) |-- (68, 61), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (1008, 994), data: False |-- (1008, 14), data: (1008, 28) @ (28, 14) |-- (508, 494), data: False |-- (508, 10), data: (508, 24) @ (24, 10) |-- (258, 244), data: True |-- (250, 240), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1008, 994), data: False |-- (1008, 14), data: (1008, 28) @ (28, 14) |-- (508, 494), data: False |-- (508, 10), data: (508, 24) @ (24, 10) |-- (258, 244), data: True |-- (250, 240), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1040, 1023), data: False |-- (1040, 13), data: (1040, 30) @ (30, 13) |-- (540, 527), data: False |-- (540, 11), data: (540, 24) @ (24, 11) |-- (290, 279), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.348 Solver_block: 200 / 960 - Time: 1.257 Solver_block: 300 / 960 - Time: 1.244 Solver_block: 400 / 960 - Time: 1.246 Solver_block: 500 / 960 - Time: 1.244 Solver_block: 600 / 960 - Time: 1.238 Solver_block: 700 / 960 - Time: 1.256 Solver_block: 800 / 960 - Time: 1.256 Solver_block: 900 / 960 - Time: 1.256 Solver_block: 960 / 960 - Time: 0.820 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.487 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 21984/21984 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4760 Number of blocks in projector: 4760 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: 1040 Use submatrix version of eigh solver. (1) Block: 500 / 1040 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1040 / 1040 (2) Block: 250 / 540 (2) 237 eigenvectors found. (2) Block: 540 / 540 (2) 279 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 527 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 240 eigenvectors found. (2) Block: 508 / 508 (2) 244 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 494 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 240 eigenvectors found. (2) Block: 508 / 508 (2) 244 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 494 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 241 eigenvectors found. (2) Block: 500 / 568 (2) 241 eigenvectors found. (2) Block: 568 / 568 (2) 61 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 241 eigenvectors found. (2) Block: 500 / 568 (2) 241 eigenvectors found. (2) Block: 568 / 568 (2) 61 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 241 eigenvectors found. (2) Block: 500 / 568 (2) 241 eigenvectors found. (2) Block: 568 / 568 (2) 61 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 559 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4760, 4688), data: False |-- (568, 559), data: False |-- (568, 559), data: False |-- (568, 16), data: (568, 25) @ (25, 16) |-- (68, 61), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (568, 559), data: False |-- (568, 559), data: False |-- (568, 16), data: (568, 25) @ (25, 16) |-- (68, 61), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (568, 559), data: False |-- (568, 559), data: False |-- (568, 16), data: (568, 25) @ (25, 16) |-- (68, 61), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (1008, 994), data: False |-- (1008, 14), data: (1008, 28) @ (28, 14) |-- (508, 494), data: False |-- (508, 10), data: (508, 24) @ (24, 10) |-- (258, 244), data: True |-- (250, 240), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1008, 994), data: False |-- (1008, 14), data: (1008, 28) @ (28, 14) |-- (508, 494), data: False |-- (508, 10), data: (508, 24) @ (24, 10) |-- (258, 244), data: True |-- (250, 240), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1040, 1023), data: False |-- (1040, 13), data: (1040, 30) @ (30, 13) |-- (540, 527), data: False |-- (540, 11), data: (540, 24) @ (24, 11) |-- (290, 279), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:10:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:10:34]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.430490275920302 -5.422258059999999 0.000000000000000 b 5.430490275920302 5.422258059999999 0.000000000000000 c -2.634770799858028 0.000000000000000 14.738017286290715 Atomic positions (fractional): 1 Tl 0.25530795339174 0.34189604330962 0.37964845587864 204.383 2 Tl 0.65810395669038 0.74469204660826 0.12035154412136 204.383 3 Tl 0.74469204660826 0.65810395669038 0.62035154412136 204.383 4 Tl 0.34189604330962 0.25530795339174 0.87964845587864 204.383 5 Tl 0.15435243617751 0.81823939440943 0.11566959537669 204.383 6 Tl 0.18176060559057 0.84564756382249 0.38433040462331 204.383 7 Tl 0.84564756382249 0.18176060559057 0.88433040462331 204.383 8 Tl 0.81823939440943 0.15435243617751 0.61566959537669 204.383 9 In 0.91735875249762 0.28882556471029 0.15242957138385 114.818 10 In 0.71117443528971 0.08264124750238 0.34757042861615 114.818 11 In 0.08264124750238 0.71117443528971 0.84757042861615 114.818 12 In 0.28882556471029 0.91735875249762 0.65242957138385 114.818 13 In 0.71044222975512 0.57915939807444 0.34582483582254 114.818 14 In 0.42084060192556 0.28955777024488 0.15417516417746 114.818 15 In 0.28955777024488 0.42084060192556 0.65417516417746 114.818 16 In 0.57915939807444 0.71044222975512 0.84582483582254 114.818 17 S 0.95520525087746 0.57077147163177 0.25199594720157 32.065 18 S 0.42922852836823 0.04479474912254 0.24800405279843 32.065 19 S 0.04479474912254 0.42922852836823 0.74800405279843 32.065 20 S 0.57077147163177 0.95520525087746 0.75199594720157 32.065 21 S 0.42162583711937 0.57837416288063 0.25000000000000 32.065 22 S 0.57837416288063 0.42162583711937 0.75000000000000 32.065 23 S 0.94727646734085 0.05272353265915 0.25000000000000 32.065 24 S 0.05272353265915 0.94727646734085 0.75000000000000 32.065 25 S 0.69006525118249 0.35695993009514 0.44880368326103 32.065 26 S 0.64304006990486 0.30993474881751 0.05119631673897 32.065 27 S 0.30993474881751 0.64304006990486 0.55119631673897 32.065 28 S 0.35695993009514 0.69006525118249 0.94880368326103 32.065 29 S 0.14551906871341 0.21857677828100 0.05271469165609 32.065 30 S 0.78142322171900 0.85448093128659 0.44728530834391 32.065 31 S 0.85448093128659 0.78142322171900 0.94728530834391 32.065 32 S 0.21857677828100 0.14551906871341 0.55271469165609 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.860980551840603 0.000000000000000 0.000000000000000 b 0.000000000000000 21.689032239999996 0.000000000000000 c -2.634770799858028 0.000000000000000 14.738017286290715 Atomic positions (fractional): 1 Tl 0.79860199835068 0.27164702247947 0.37964845587864 204.383 > 1 2 Tl 0.79860199835068 0.77164702247947 0.37964845587864 204.383 > 1 3 Tl 0.20139800164932 0.27164702247947 0.12035154412136 204.383 > 3 4 Tl 0.20139800164932 0.77164702247947 0.12035154412136 204.383 > 3 5 Tl 0.20139800164932 0.22835297752053 0.62035154412136 204.383 > 5 6 Tl 0.20139800164932 0.72835297752053 0.62035154412136 204.383 > 5 7 Tl 0.79860199835068 0.22835297752053 0.87964845587864 204.383 > 7 8 Tl 0.79860199835068 0.72835297752053 0.87964845587864 204.383 > 7 9 Tl 0.98629591529347 0.41597173955798 0.11566959537669 204.383 > 9 10 Tl 0.98629591529347 0.91597173955798 0.11566959537669 204.383 > 9 11 Tl 0.01370408470653 0.41597173955798 0.38433040462331 204.383 > 11 12 Tl 0.01370408470653 0.91597173955798 0.38433040462331 204.383 > 11 13 Tl 0.01370408470653 0.08402826044202 0.88433040462331 204.383 > 13 14 Tl 0.01370408470653 0.58402826044202 0.88433040462331 204.383 > 13 15 Tl 0.98629591529347 0.08402826044202 0.61566959537669 204.383 > 15 16 Tl 0.98629591529347 0.58402826044202 0.61566959537669 204.383 > 15 17 Tl 0.29860199835068 0.02164702247947 0.37964845587864 204.383 > 1 18 Tl 0.29860199835068 0.52164702247947 0.37964845587864 204.383 > 1 19 Tl 0.70139800164932 0.02164702247947 0.12035154412136 204.383 > 3 20 Tl 0.70139800164932 0.52164702247947 0.12035154412136 204.383 > 3 21 Tl 0.70139800164932 0.47835297752053 0.62035154412136 204.383 > 5 22 Tl 0.70139800164932 0.97835297752053 0.62035154412136 204.383 > 5 23 Tl 0.29860199835068 0.47835297752053 0.87964845587864 204.383 > 7 24 Tl 0.29860199835068 0.97835297752053 0.87964845587864 204.383 > 7 25 Tl 0.48629591529347 0.16597173955798 0.11566959537669 204.383 > 9 26 Tl 0.48629591529347 0.66597173955798 0.11566959537669 204.383 > 9 27 Tl 0.51370408470653 0.16597173955798 0.38433040462331 204.383 > 11 28 Tl 0.51370408470653 0.66597173955798 0.38433040462331 204.383 > 11 29 Tl 0.51370408470653 0.33402826044202 0.88433040462331 204.383 > 13 30 Tl 0.51370408470653 0.83402826044202 0.88433040462331 204.383 > 13 31 Tl 0.48629591529347 0.33402826044202 0.61566959537669 204.383 > 15 32 Tl 0.48629591529347 0.83402826044202 0.61566959537669 204.383 > 15 33 In 0.10309215860395 0.09286670305317 0.15242957138385 114.818 > 33 34 In 0.10309215860395 0.59286670305317 0.15242957138385 114.818 > 33 35 In 0.89690784139605 0.09286670305317 0.34757042861615 114.818 > 35 36 In 0.89690784139605 0.59286670305317 0.34757042861615 114.818 > 35 37 In 0.89690784139605 0.40713329694683 0.84757042861615 114.818 > 37 38 In 0.89690784139605 0.90713329694683 0.84757042861615 114.818 > 37 39 In 0.10309215860395 0.40713329694683 0.65242957138385 114.818 > 39 40 In 0.10309215860395 0.90713329694683 0.65242957138385 114.818 > 39 41 In 0.14480081391478 0.21717929207983 0.34582483582254 114.818 > 41 42 In 0.14480081391478 0.71717929207983 0.34582483582254 114.818 > 41 43 In 0.85519918608522 0.21717929207983 0.15417516417746 114.818 > 43 44 In 0.85519918608522 0.71717929207983 0.15417516417746 114.818 > 43 45 In 0.85519918608522 0.28282070792017 0.65417516417746 114.818 > 45 46 In 0.85519918608522 0.78282070792017 0.65417516417746 114.818 > 45 47 In 0.14480081391478 0.28282070792017 0.84582483582254 114.818 > 47 48 In 0.14480081391478 0.78282070792017 0.84582483582254 114.818 > 47 49 In 0.60309215860395 0.34286670305317 0.15242957138385 114.818 > 33 50 In 0.60309215860395 0.84286670305317 0.15242957138385 114.818 > 33 51 In 0.39690784139605 0.34286670305317 0.34757042861615 114.818 > 35 52 In 0.39690784139605 0.84286670305317 0.34757042861615 114.818 > 35 53 In 0.39690784139605 0.15713329694683 0.84757042861615 114.818 > 37 54 In 0.39690784139605 0.65713329694683 0.84757042861615 114.818 > 37 55 In 0.60309215860395 0.15713329694683 0.65242957138385 114.818 > 39 56 In 0.60309215860395 0.65713329694683 0.65242957138385 114.818 > 39 57 In 0.64480081391478 0.46717929207983 0.34582483582254 114.818 > 41 58 In 0.64480081391478 0.96717929207983 0.34582483582254 114.818 > 41 59 In 0.35519918608522 0.46717929207983 0.15417516417746 114.818 > 43 60 In 0.35519918608522 0.96717929207983 0.15417516417746 114.818 > 43 61 In 0.35519918608522 0.03282070792017 0.65417516417746 114.818 > 45 62 In 0.35519918608522 0.53282070792017 0.65417516417746 114.818 > 45 63 In 0.64480081391478 0.03282070792017 0.84582483582254 114.818 > 47 64 In 0.64480081391478 0.53282070792017 0.84582483582254 114.818 > 47 65 S 0.26298836125462 0.15389155518858 0.25199594720157 32.065 > 65 66 S 0.26298836125462 0.65389155518858 0.25199594720157 32.065 > 65 67 S 0.73701163874538 0.15389155518858 0.24800405279843 32.065 > 67 68 S 0.73701163874538 0.65389155518858 0.24800405279843 32.065 > 67 69 S 0.73701163874538 0.34610844481142 0.74800405279843 32.065 > 69 70 S 0.73701163874538 0.84610844481142 0.74800405279843 32.065 > 69 71 S 0.26298836125462 0.34610844481142 0.75199594720157 32.065 > 71 72 S 0.26298836125462 0.84610844481142 0.75199594720157 32.065 > 71 73 S 0.00000000000000 0.28918708144032 0.25000000000000 32.065 > 73 74 S 0.00000000000000 0.78918708144032 0.25000000000000 32.065 > 73 75 S 0.00000000000000 0.21081291855968 0.75000000000000 32.065 > 75 76 S 0.00000000000000 0.71081291855968 0.75000000000000 32.065 > 75 77 S 0.00000000000000 0.02636176632958 0.25000000000000 32.065 > 77 78 S 0.00000000000000 0.52636176632958 0.25000000000000 32.065 > 77 79 S 0.00000000000000 0.47363823367042 0.75000000000000 32.065 > 79 80 S 0.00000000000000 0.97363823367042 0.75000000000000 32.065 > 79 81 S 0.02351259063882 0.16672366972816 0.44880368326103 32.065 > 81 82 S 0.02351259063882 0.66672366972816 0.44880368326103 32.065 > 81 83 S 0.97648740936119 0.16672366972816 0.05119631673897 32.065 > 83 84 S 0.97648740936119 0.66672366972816 0.05119631673897 32.065 > 83 85 S 0.97648740936119 0.33327633027184 0.55119631673897 32.065 > 85 86 S 0.97648740936119 0.83327633027184 0.55119631673897 32.065 > 85 87 S 0.02351259063882 0.33327633027184 0.94880368326103 32.065 > 87 88 S 0.02351259063882 0.83327633027184 0.94880368326103 32.065 > 87 89 S 0.68204792349720 0.26826442739190 0.05271469165609 32.065 > 89 90 S 0.68204792349720 0.76826442739190 0.05271469165609 32.065 > 89 91 S 0.31795207650280 0.26826442739190 0.44728530834391 32.065 > 91 92 S 0.31795207650280 0.76826442739190 0.44728530834391 32.065 > 91 93 S 0.31795207650280 0.23173557260810 0.94728530834391 32.065 > 93 94 S 0.31795207650280 0.73173557260810 0.94728530834391 32.065 > 93 95 S 0.68204792349720 0.23173557260810 0.55271469165609 32.065 > 95 96 S 0.68204792349720 0.73173557260810 0.55271469165609 32.065 > 95 97 S 0.76298836125462 0.40389155518858 0.25199594720157 32.065 > 65 98 S 0.76298836125462 0.90389155518858 0.25199594720157 32.065 > 65 99 S 0.23701163874538 0.40389155518858 0.24800405279843 32.065 > 67 100 S 0.23701163874538 0.90389155518858 0.24800405279843 32.065 > 67 101 S 0.23701163874538 0.09610844481142 0.74800405279843 32.065 > 69 102 S 0.23701163874538 0.59610844481142 0.74800405279843 32.065 > 69 103 S 0.76298836125462 0.09610844481142 0.75199594720157 32.065 > 71 104 S 0.76298836125462 0.59610844481142 0.75199594720157 32.065 > 71 105 S 0.50000000000000 0.03918708144032 0.25000000000000 32.065 > 73 106 S 0.50000000000000 0.53918708144032 0.25000000000000 32.065 > 73 107 S 0.50000000000000 0.46081291855968 0.75000000000000 32.065 > 75 108 S 0.50000000000000 0.96081291855968 0.75000000000000 32.065 > 75 109 S 0.50000000000000 0.27636176632958 0.25000000000000 32.065 > 77 110 S 0.50000000000000 0.77636176632958 0.25000000000000 32.065 > 77 111 S 0.50000000000000 0.22363823367042 0.75000000000000 32.065 > 79 112 S 0.50000000000000 0.72363823367042 0.75000000000000 32.065 > 79 113 S 0.52351259063881 0.41672366972816 0.44880368326103 32.065 > 81 114 S 0.52351259063881 0.91672366972816 0.44880368326103 32.065 > 81 115 S 0.47648740936118 0.41672366972816 0.05119631673897 32.065 > 83 116 S 0.47648740936118 0.91672366972816 0.05119631673897 32.065 > 83 117 S 0.47648740936118 0.08327633027184 0.55119631673897 32.065 > 85 118 S 0.47648740936118 0.58327633027184 0.55119631673897 32.065 > 85 119 S 0.52351259063881 0.08327633027184 0.94880368326103 32.065 > 87 120 S 0.52351259063881 0.58327633027184 0.94880368326103 32.065 > 87 121 S 0.18204792349720 0.01826442739190 0.05271469165609 32.065 > 89 122 S 0.18204792349720 0.51826442739190 0.05271469165609 32.065 > 89 123 S 0.81795207650280 0.01826442739190 0.44728530834391 32.065 > 91 124 S 0.81795207650280 0.51826442739190 0.44728530834391 32.065 > 91 125 S 0.81795207650280 0.48173557260810 0.94728530834391 32.065 > 93 126 S 0.81795207650280 0.98173557260810 0.94728530834391 32.065 > 93 127 S 0.18204792349720 0.48173557260810 0.55271469165609 32.065 > 95 128 S 0.18204792349720 0.98173557260810 0.55271469165609 32.065 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0956859 0.0000000 -0.0360263 0.0000000 7.0755658 0.0000000 -0.0360249 0.0000000 8.4944887 -------------------------- Born effective charges -------------------------- 1 Tl 2.0075307 0.0544466 -0.0584465 -0.0154937 1.8114298 0.0191080 -0.0572639 0.0365546 2.2431575 2 Tl 2.0075307 -0.0544466 -0.0584465 0.0154937 1.8114298 -0.0191080 -0.0572639 -0.0365546 2.2431575 3 Tl 2.0075307 0.0544466 -0.0584465 -0.0154937 1.8114298 0.0191080 -0.0572639 0.0365546 2.2431575 4 Tl 2.0075307 -0.0544466 -0.0584465 0.0154937 1.8114298 -0.0191080 -0.0572639 -0.0365546 2.2431575 5 Tl 1.8512285 -0.1234515 0.0922789 -0.1211962 2.0313890 0.0324007 0.1181938 0.0953064 2.4520176 6 Tl 1.8512285 0.1234515 0.0922789 0.1211962 2.0313890 -0.0324007 0.1181938 -0.0953064 2.4520176 7 Tl 1.8512285 -0.1234515 0.0922789 -0.1211962 2.0313890 0.0324007 0.1181938 0.0953064 2.4520176 8 Tl 1.8512285 0.1234515 0.0922789 0.1211962 2.0313890 -0.0324007 0.1181938 -0.0953064 2.4520176 9 In 2.6115665 -0.0398373 -0.0395135 0.2072814 3.3281621 0.0875823 0.0581430 0.0460254 2.7397287 10 In 2.6115665 0.0398373 -0.0395135 -0.2072814 3.3281621 -0.0875823 0.0581430 -0.0460254 2.7397287 11 In 2.6115665 -0.0398373 -0.0395135 0.2072814 3.3281621 0.0875823 0.0581430 0.0460254 2.7397287 12 In 2.6115665 0.0398373 -0.0395135 -0.2072814 3.3281621 -0.0875823 0.0581430 -0.0460254 2.7397287 13 In 3.2140280 -0.0330571 0.0865366 0.2174333 2.4401411 0.0771998 -0.0603922 -0.0092721 2.6399402 14 In 3.2140280 0.0330571 0.0865366 -0.2174333 2.4401411 -0.0771998 -0.0603922 0.0092721 2.6399402 15 In 3.2140280 -0.0330571 0.0865366 0.2174333 2.4401411 0.0771998 -0.0603922 -0.0092721 2.6399402 16 In 3.2140280 0.0330571 0.0865366 -0.2174333 2.4401411 -0.0771998 -0.0603922 0.0092721 2.6399402 17 S -2.3582003 -0.0227569 -0.4158966 -0.0917268 -2.5084355 -0.2013533 -0.3847455 -0.2268905 -2.4998902 18 S -2.3582003 0.0227569 -0.4158966 0.0917268 -2.5084355 0.2013533 -0.3847455 0.2268905 -2.4998902 19 S -2.3582003 -0.0227569 -0.4158966 -0.0917268 -2.5084355 -0.2013533 -0.3847455 -0.2268905 -2.4998902 20 S -2.3582003 0.0227569 -0.4158966 0.0917268 -2.5084355 0.2013533 -0.3847455 0.2268905 -2.4998902 21 S -2.6602200 0.0000000 0.1006297 0.0000000 -2.3151286 0.0000000 0.1536878 0.0000000 -2.5605640 22 S -2.6602200 0.0000000 0.1006297 0.0000000 -2.3151286 0.0000000 0.1536878 0.0000000 -2.5605640 23 S -2.6001368 0.0000000 0.5753480 0.0000000 -2.5996296 0.0000000 0.6062784 0.0000000 -2.4841092 24 S -2.6001368 0.0000000 0.5753480 0.0000000 -2.5996296 0.0000000 0.6062784 0.0000000 -2.4841092 25 S -2.2026558 -0.6437757 -0.0371008 -0.7252964 -2.3950911 0.1581284 0.0112119 -0.0314720 -2.5406224 26 S -2.2026558 0.6437757 -0.0371008 0.7252964 -2.3950911 -0.1581284 0.0112119 0.0314720 -2.5406224 27 S -2.2026558 -0.6437757 -0.0371008 -0.7252964 -2.3950911 0.1581284 0.0112119 -0.0314720 -2.5406224 28 S -2.2026558 0.6437757 -0.0371008 0.7252964 -2.3950911 -0.1581284 0.0112119 0.0314720 -2.5406224 29 S -2.4933192 0.7699785 0.0341530 0.6482926 -2.2502163 0.1373756 -0.0651302 -0.0637084 -2.5119948 30 S -2.4933192 -0.7699785 0.0341530 -0.6482926 -2.2502163 -0.1373756 -0.0651302 0.0637084 -2.5119948 31 S -2.4933192 0.7699785 0.0341530 0.6482926 -2.2502163 0.1373756 -0.0651302 -0.0637084 -2.5119948 32 S -2.4933192 -0.7699785 0.0341530 -0.6482926 -2.2502163 -0.1373756 -0.0651302 0.0637084 -2.5119948 ---------------------------------------------------------------------------- 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 77, 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] 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] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:11:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:11:22]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.430490275920302 -5.422258059999999 0.000000000000000 b 5.430490275920302 5.422258059999999 0.000000000000000 c -2.634770799858028 0.000000000000000 14.738017286290715 Atomic positions (fractional): 1 Tl 0.25530795339174 0.34189604330962 0.37964845587864 204.383 2 Tl 0.65810395669038 0.74469204660826 0.12035154412136 204.383 3 Tl 0.74469204660826 0.65810395669038 0.62035154412136 204.383 4 Tl 0.34189604330962 0.25530795339174 0.87964845587864 204.383 5 Tl 0.15435243617751 0.81823939440943 0.11566959537669 204.383 6 Tl 0.18176060559057 0.84564756382249 0.38433040462331 204.383 7 Tl 0.84564756382249 0.18176060559057 0.88433040462331 204.383 8 Tl 0.81823939440943 0.15435243617751 0.61566959537669 204.383 9 In 0.91735875249762 0.28882556471029 0.15242957138385 114.818 10 In 0.71117443528971 0.08264124750238 0.34757042861615 114.818 11 In 0.08264124750238 0.71117443528971 0.84757042861615 114.818 12 In 0.28882556471029 0.91735875249762 0.65242957138385 114.818 13 In 0.71044222975512 0.57915939807444 0.34582483582254 114.818 14 In 0.42084060192556 0.28955777024488 0.15417516417746 114.818 15 In 0.28955777024488 0.42084060192556 0.65417516417746 114.818 16 In 0.57915939807444 0.71044222975512 0.84582483582254 114.818 17 S 0.95520525087746 0.57077147163177 0.25199594720157 32.065 18 S 0.42922852836823 0.04479474912254 0.24800405279843 32.065 19 S 0.04479474912254 0.42922852836823 0.74800405279843 32.065 20 S 0.57077147163177 0.95520525087746 0.75199594720157 32.065 21 S 0.42162583711937 0.57837416288063 0.25000000000000 32.065 22 S 0.57837416288063 0.42162583711937 0.75000000000000 32.065 23 S 0.94727646734085 0.05272353265915 0.25000000000000 32.065 24 S 0.05272353265915 0.94727646734085 0.75000000000000 32.065 25 S 0.69006525118249 0.35695993009514 0.44880368326103 32.065 26 S 0.64304006990486 0.30993474881751 0.05119631673897 32.065 27 S 0.30993474881751 0.64304006990486 0.55119631673897 32.065 28 S 0.35695993009514 0.69006525118249 0.94880368326103 32.065 29 S 0.14551906871341 0.21857677828100 0.05271469165609 32.065 30 S 0.78142322171900 0.85448093128659 0.44728530834391 32.065 31 S 0.85448093128659 0.78142322171900 0.94728530834391 32.065 32 S 0.21857677828100 0.14551906871341 0.55271469165609 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.860980551840603 0.000000000000000 0.000000000000000 b 0.000000000000000 21.689032239999996 0.000000000000000 c -2.634770799858028 0.000000000000000 14.738017286290715 Atomic positions (fractional): 1 Tl 0.79860199835068 0.27164702247947 0.37964845587864 204.383 > 1 2 Tl 0.79860199835068 0.77164702247947 0.37964845587864 204.383 > 1 3 Tl 0.20139800164932 0.27164702247947 0.12035154412136 204.383 > 3 4 Tl 0.20139800164932 0.77164702247947 0.12035154412136 204.383 > 3 5 Tl 0.20139800164932 0.22835297752053 0.62035154412136 204.383 > 5 6 Tl 0.20139800164932 0.72835297752053 0.62035154412136 204.383 > 5 7 Tl 0.79860199835068 0.22835297752053 0.87964845587864 204.383 > 7 8 Tl 0.79860199835068 0.72835297752053 0.87964845587864 204.383 > 7 9 Tl 0.98629591529347 0.41597173955798 0.11566959537669 204.383 > 9 10 Tl 0.98629591529347 0.91597173955798 0.11566959537669 204.383 > 9 11 Tl 0.01370408470653 0.41597173955798 0.38433040462331 204.383 > 11 12 Tl 0.01370408470653 0.91597173955798 0.38433040462331 204.383 > 11 13 Tl 0.01370408470653 0.08402826044202 0.88433040462331 204.383 > 13 14 Tl 0.01370408470653 0.58402826044202 0.88433040462331 204.383 > 13 15 Tl 0.98629591529347 0.08402826044202 0.61566959537669 204.383 > 15 16 Tl 0.98629591529347 0.58402826044202 0.61566959537669 204.383 > 15 17 Tl 0.29860199835068 0.02164702247947 0.37964845587864 204.383 > 1 18 Tl 0.29860199835068 0.52164702247947 0.37964845587864 204.383 > 1 19 Tl 0.70139800164932 0.02164702247947 0.12035154412136 204.383 > 3 20 Tl 0.70139800164932 0.52164702247947 0.12035154412136 204.383 > 3 21 Tl 0.70139800164932 0.47835297752053 0.62035154412136 204.383 > 5 22 Tl 0.70139800164932 0.97835297752053 0.62035154412136 204.383 > 5 23 Tl 0.29860199835068 0.47835297752053 0.87964845587864 204.383 > 7 24 Tl 0.29860199835068 0.97835297752053 0.87964845587864 204.383 > 7 25 Tl 0.48629591529347 0.16597173955798 0.11566959537669 204.383 > 9 26 Tl 0.48629591529347 0.66597173955798 0.11566959537669 204.383 > 9 27 Tl 0.51370408470653 0.16597173955798 0.38433040462331 204.383 > 11 28 Tl 0.51370408470653 0.66597173955798 0.38433040462331 204.383 > 11 29 Tl 0.51370408470653 0.33402826044202 0.88433040462331 204.383 > 13 30 Tl 0.51370408470653 0.83402826044202 0.88433040462331 204.383 > 13 31 Tl 0.48629591529347 0.33402826044202 0.61566959537669 204.383 > 15 32 Tl 0.48629591529347 0.83402826044202 0.61566959537669 204.383 > 15 33 In 0.10309215860395 0.09286670305317 0.15242957138385 114.818 > 33 34 In 0.10309215860395 0.59286670305317 0.15242957138385 114.818 > 33 35 In 0.89690784139605 0.09286670305317 0.34757042861615 114.818 > 35 36 In 0.89690784139605 0.59286670305317 0.34757042861615 114.818 > 35 37 In 0.89690784139605 0.40713329694683 0.84757042861615 114.818 > 37 38 In 0.89690784139605 0.90713329694683 0.84757042861615 114.818 > 37 39 In 0.10309215860395 0.40713329694683 0.65242957138385 114.818 > 39 40 In 0.10309215860395 0.90713329694683 0.65242957138385 114.818 > 39 41 In 0.14480081391478 0.21717929207983 0.34582483582254 114.818 > 41 42 In 0.14480081391478 0.71717929207983 0.34582483582254 114.818 > 41 43 In 0.85519918608522 0.21717929207983 0.15417516417746 114.818 > 43 44 In 0.85519918608522 0.71717929207983 0.15417516417746 114.818 > 43 45 In 0.85519918608522 0.28282070792017 0.65417516417746 114.818 > 45 46 In 0.85519918608522 0.78282070792017 0.65417516417746 114.818 > 45 47 In 0.14480081391478 0.28282070792017 0.84582483582254 114.818 > 47 48 In 0.14480081391478 0.78282070792017 0.84582483582254 114.818 > 47 49 In 0.60309215860395 0.34286670305317 0.15242957138385 114.818 > 33 50 In 0.60309215860395 0.84286670305317 0.15242957138385 114.818 > 33 51 In 0.39690784139605 0.34286670305317 0.34757042861615 114.818 > 35 52 In 0.39690784139605 0.84286670305317 0.34757042861615 114.818 > 35 53 In 0.39690784139605 0.15713329694683 0.84757042861615 114.818 > 37 54 In 0.39690784139605 0.65713329694683 0.84757042861615 114.818 > 37 55 In 0.60309215860395 0.15713329694683 0.65242957138385 114.818 > 39 56 In 0.60309215860395 0.65713329694683 0.65242957138385 114.818 > 39 57 In 0.64480081391478 0.46717929207983 0.34582483582254 114.818 > 41 58 In 0.64480081391478 0.96717929207983 0.34582483582254 114.818 > 41 59 In 0.35519918608522 0.46717929207983 0.15417516417746 114.818 > 43 60 In 0.35519918608522 0.96717929207983 0.15417516417746 114.818 > 43 61 In 0.35519918608522 0.03282070792017 0.65417516417746 114.818 > 45 62 In 0.35519918608522 0.53282070792017 0.65417516417746 114.818 > 45 63 In 0.64480081391478 0.03282070792017 0.84582483582254 114.818 > 47 64 In 0.64480081391478 0.53282070792017 0.84582483582254 114.818 > 47 65 S 0.26298836125462 0.15389155518858 0.25199594720157 32.065 > 65 66 S 0.26298836125462 0.65389155518858 0.25199594720157 32.065 > 65 67 S 0.73701163874538 0.15389155518858 0.24800405279843 32.065 > 67 68 S 0.73701163874538 0.65389155518858 0.24800405279843 32.065 > 67 69 S 0.73701163874538 0.34610844481142 0.74800405279843 32.065 > 69 70 S 0.73701163874538 0.84610844481142 0.74800405279843 32.065 > 69 71 S 0.26298836125462 0.34610844481142 0.75199594720157 32.065 > 71 72 S 0.26298836125462 0.84610844481142 0.75199594720157 32.065 > 71 73 S 0.00000000000000 0.28918708144032 0.25000000000000 32.065 > 73 74 S 0.00000000000000 0.78918708144032 0.25000000000000 32.065 > 73 75 S 0.00000000000000 0.21081291855968 0.75000000000000 32.065 > 75 76 S 0.00000000000000 0.71081291855968 0.75000000000000 32.065 > 75 77 S 0.00000000000000 0.02636176632958 0.25000000000000 32.065 > 77 78 S 0.00000000000000 0.52636176632958 0.25000000000000 32.065 > 77 79 S 0.00000000000000 0.47363823367042 0.75000000000000 32.065 > 79 80 S 0.00000000000000 0.97363823367042 0.75000000000000 32.065 > 79 81 S 0.02351259063882 0.16672366972816 0.44880368326103 32.065 > 81 82 S 0.02351259063882 0.66672366972816 0.44880368326103 32.065 > 81 83 S 0.97648740936119 0.16672366972816 0.05119631673897 32.065 > 83 84 S 0.97648740936119 0.66672366972816 0.05119631673897 32.065 > 83 85 S 0.97648740936119 0.33327633027184 0.55119631673897 32.065 > 85 86 S 0.97648740936119 0.83327633027184 0.55119631673897 32.065 > 85 87 S 0.02351259063882 0.33327633027184 0.94880368326103 32.065 > 87 88 S 0.02351259063882 0.83327633027184 0.94880368326103 32.065 > 87 89 S 0.68204792349720 0.26826442739190 0.05271469165609 32.065 > 89 90 S 0.68204792349720 0.76826442739190 0.05271469165609 32.065 > 89 91 S 0.31795207650280 0.26826442739190 0.44728530834391 32.065 > 91 92 S 0.31795207650280 0.76826442739190 0.44728530834391 32.065 > 91 93 S 0.31795207650280 0.23173557260810 0.94728530834391 32.065 > 93 94 S 0.31795207650280 0.73173557260810 0.94728530834391 32.065 > 93 95 S 0.68204792349720 0.23173557260810 0.55271469165609 32.065 > 95 96 S 0.68204792349720 0.73173557260810 0.55271469165609 32.065 > 95 97 S 0.76298836125462 0.40389155518858 0.25199594720157 32.065 > 65 98 S 0.76298836125462 0.90389155518858 0.25199594720157 32.065 > 65 99 S 0.23701163874538 0.40389155518858 0.24800405279843 32.065 > 67 100 S 0.23701163874538 0.90389155518858 0.24800405279843 32.065 > 67 101 S 0.23701163874538 0.09610844481142 0.74800405279843 32.065 > 69 102 S 0.23701163874538 0.59610844481142 0.74800405279843 32.065 > 69 103 S 0.76298836125462 0.09610844481142 0.75199594720157 32.065 > 71 104 S 0.76298836125462 0.59610844481142 0.75199594720157 32.065 > 71 105 S 0.50000000000000 0.03918708144032 0.25000000000000 32.065 > 73 106 S 0.50000000000000 0.53918708144032 0.25000000000000 32.065 > 73 107 S 0.50000000000000 0.46081291855968 0.75000000000000 32.065 > 75 108 S 0.50000000000000 0.96081291855968 0.75000000000000 32.065 > 75 109 S 0.50000000000000 0.27636176632958 0.25000000000000 32.065 > 77 110 S 0.50000000000000 0.77636176632958 0.25000000000000 32.065 > 77 111 S 0.50000000000000 0.22363823367042 0.75000000000000 32.065 > 79 112 S 0.50000000000000 0.72363823367042 0.75000000000000 32.065 > 79 113 S 0.52351259063881 0.41672366972816 0.44880368326103 32.065 > 81 114 S 0.52351259063881 0.91672366972816 0.44880368326103 32.065 > 81 115 S 0.47648740936118 0.41672366972816 0.05119631673897 32.065 > 83 116 S 0.47648740936118 0.91672366972816 0.05119631673897 32.065 > 83 117 S 0.47648740936118 0.08327633027184 0.55119631673897 32.065 > 85 118 S 0.47648740936118 0.58327633027184 0.55119631673897 32.065 > 85 119 S 0.52351259063881 0.08327633027184 0.94880368326103 32.065 > 87 120 S 0.52351259063881 0.58327633027184 0.94880368326103 32.065 > 87 121 S 0.18204792349720 0.01826442739190 0.05271469165609 32.065 > 89 122 S 0.18204792349720 0.51826442739190 0.05271469165609 32.065 > 89 123 S 0.81795207650280 0.01826442739190 0.44728530834391 32.065 > 91 124 S 0.81795207650280 0.51826442739190 0.44728530834391 32.065 > 91 125 S 0.81795207650280 0.48173557260810 0.94728530834391 32.065 > 93 126 S 0.81795207650280 0.98173557260810 0.94728530834391 32.065 > 93 127 S 0.18204792349720 0.48173557260810 0.55271469165609 32.065 > 95 128 S 0.18204792349720 0.98173557260810 0.55271469165609 32.065 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0956859 0.0000000 -0.0360263 0.0000000 7.0755658 0.0000000 -0.0360249 0.0000000 8.4944887 -------------------------- Born effective charges -------------------------- 1 Tl 2.0075307 0.0544466 -0.0584465 -0.0154937 1.8114298 0.0191080 -0.0572639 0.0365546 2.2431575 2 Tl 2.0075307 -0.0544466 -0.0584465 0.0154937 1.8114298 -0.0191080 -0.0572639 -0.0365546 2.2431575 3 Tl 2.0075307 0.0544466 -0.0584465 -0.0154937 1.8114298 0.0191080 -0.0572639 0.0365546 2.2431575 4 Tl 2.0075307 -0.0544466 -0.0584465 0.0154937 1.8114298 -0.0191080 -0.0572639 -0.0365546 2.2431575 5 Tl 1.8512285 -0.1234515 0.0922789 -0.1211962 2.0313890 0.0324007 0.1181938 0.0953064 2.4520176 6 Tl 1.8512285 0.1234515 0.0922789 0.1211962 2.0313890 -0.0324007 0.1181938 -0.0953064 2.4520176 7 Tl 1.8512285 -0.1234515 0.0922789 -0.1211962 2.0313890 0.0324007 0.1181938 0.0953064 2.4520176 8 Tl 1.8512285 0.1234515 0.0922789 0.1211962 2.0313890 -0.0324007 0.1181938 -0.0953064 2.4520176 9 In 2.6115665 -0.0398373 -0.0395135 0.2072814 3.3281621 0.0875823 0.0581430 0.0460254 2.7397287 10 In 2.6115665 0.0398373 -0.0395135 -0.2072814 3.3281621 -0.0875823 0.0581430 -0.0460254 2.7397287 11 In 2.6115665 -0.0398373 -0.0395135 0.2072814 3.3281621 0.0875823 0.0581430 0.0460254 2.7397287 12 In 2.6115665 0.0398373 -0.0395135 -0.2072814 3.3281621 -0.0875823 0.0581430 -0.0460254 2.7397287 13 In 3.2140280 -0.0330571 0.0865366 0.2174333 2.4401411 0.0771998 -0.0603922 -0.0092721 2.6399402 14 In 3.2140280 0.0330571 0.0865366 -0.2174333 2.4401411 -0.0771998 -0.0603922 0.0092721 2.6399402 15 In 3.2140280 -0.0330571 0.0865366 0.2174333 2.4401411 0.0771998 -0.0603922 -0.0092721 2.6399402 16 In 3.2140280 0.0330571 0.0865366 -0.2174333 2.4401411 -0.0771998 -0.0603922 0.0092721 2.6399402 17 S -2.3582003 -0.0227569 -0.4158966 -0.0917268 -2.5084355 -0.2013533 -0.3847455 -0.2268905 -2.4998902 18 S -2.3582003 0.0227569 -0.4158966 0.0917268 -2.5084355 0.2013533 -0.3847455 0.2268905 -2.4998902 19 S -2.3582003 -0.0227569 -0.4158966 -0.0917268 -2.5084355 -0.2013533 -0.3847455 -0.2268905 -2.4998902 20 S -2.3582003 0.0227569 -0.4158966 0.0917268 -2.5084355 0.2013533 -0.3847455 0.2268905 -2.4998902 21 S -2.6602200 0.0000000 0.1006297 0.0000000 -2.3151286 0.0000000 0.1536878 0.0000000 -2.5605640 22 S -2.6602200 0.0000000 0.1006297 0.0000000 -2.3151286 0.0000000 0.1536878 0.0000000 -2.5605640 23 S -2.6001368 0.0000000 0.5753480 0.0000000 -2.5996296 0.0000000 0.6062784 0.0000000 -2.4841092 24 S -2.6001368 0.0000000 0.5753480 0.0000000 -2.5996296 0.0000000 0.6062784 0.0000000 -2.4841092 25 S -2.2026558 -0.6437757 -0.0371008 -0.7252964 -2.3950911 0.1581284 0.0112119 -0.0314720 -2.5406224 26 S -2.2026558 0.6437757 -0.0371008 0.7252964 -2.3950911 -0.1581284 0.0112119 0.0314720 -2.5406224 27 S -2.2026558 -0.6437757 -0.0371008 -0.7252964 -2.3950911 0.1581284 0.0112119 -0.0314720 -2.5406224 28 S -2.2026558 0.6437757 -0.0371008 0.7252964 -2.3950911 -0.1581284 0.0112119 0.0314720 -2.5406224 29 S -2.4933192 0.7699785 0.0341530 0.6482926 -2.2502163 0.1373756 -0.0651302 -0.0637084 -2.5119948 30 S -2.4933192 -0.7699785 0.0341530 -0.6482926 -2.2502163 -0.1373756 -0.0651302 0.0637084 -2.5119948 31 S -2.4933192 0.7699785 0.0341530 0.6482926 -2.2502163 0.1373756 -0.0651302 -0.0637084 -2.5119948 32 S -2.4933192 -0.7699785 0.0341530 -0.6482926 -2.2502163 -0.1373756 -0.0651302 0.0637084 -2.5119948 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 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: 0.44, Number of G-points: 315, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 0.000 0.000) 0.000 0.642 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.730 ( 0.000 0.000 0.000) 0.000 0.733 ( 0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 0.788 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 7.738 ( 0.000 0.000 0.000) 0.000 7.758 ( 0.000 0.000 0.000) 0.000 7.857 ( 0.000 0.000 0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 7.983 ( 0.000 0.000 0.000) 0.000 8.144 ( 0.000 0.000 0.000) 0.000 8.153 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.389 ( 0.000 0.000 0.000) 0.000 8.394 ( 0.000 0.000 0.000) 0.000 8.445 ( 0.000 0.000 0.000) 0.000 8.448 ( 0.000 0.000 0.000) 0.000 8.462 ( 0.000 0.000 0.000) 0.000 8.501 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 8.775 ( 0.000 0.000 0.000) 0.000 8.777 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 9.050 ( 0.000 0.000 0.000) 0.000 9.196 ( 0.000 0.000 0.000) 0.000 9.243 ( 0.000 0.000 0.000) 0.000 9.294 ( 0.000 0.000 0.000) 0.000 9.298 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 9.831 ( 0.000 0.000 0.000) 0.000 9.852 ( 0.000 0.000 0.000) 0.000 9.886 ( 0.000 0.000 0.000) 0.000 9.908 ( 0.000 0.000 0.000) 0.000 10.087 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( 6.033 -8.137 4.944) 11.272 0.257 ( 9.608 -8.620 2.741) 13.196 0.471 ( 12.391 -14.544 1.544) 19.169 0.601 ( 0.788 -3.353 0.862) 3.550 0.680 ( 2.099 -2.658 -1.234) 3.605 0.725 ( -0.461 -0.548 -0.957) 1.195 0.734 ( -0.497 -1.756 0.546) 1.905 0.746 ( 0.776 -1.191 0.029) 1.422 0.768 ( -0.733 -1.170 -0.168) 1.391 0.785 ( 1.974 -0.717 -0.187) 2.109 0.810 ( 2.351 -0.722 0.265) 2.473 0.860 ( 2.762 -1.334 1.035) 3.237 0.867 ( 0.713 -0.645 -0.236) 0.990 0.985 ( 3.815 1.352 -1.330) 4.260 1.020 ( 1.275 -1.661 1.772) 2.743 1.112 ( -1.235 0.583 -1.400) 1.956 1.129 ( 1.157 -0.502 0.340) 1.306 1.201 ( -0.192 -0.559 -1.848) 1.940 1.220 ( 1.152 -1.880 0.986) 2.415 1.239 ( -1.759 -2.006 -1.143) 2.902 1.293 ( -0.442 1.289 -2.771) 3.088 1.306 ( -0.530 1.194 2.354) 2.692 1.335 ( -0.496 1.552 0.140) 1.635 1.449 ( 0.018 1.627 0.468) 1.693 1.456 ( -1.266 0.738 1.541) 2.127 1.495 ( 0.823 -0.585 -0.579) 1.164 1.503 ( -3.106 -1.110 0.926) 3.426 1.582 ( 2.525 -0.418 -0.394) 2.590 1.618 ( 0.252 1.148 -2.645) 2.894 1.674 ( 4.616 0.246 -5.382) 7.095 1.695 ( 2.509 0.451 -4.626) 5.282 1.730 ( 1.372 -0.726 -1.839) 2.406 1.789 ( 0.804 -1.331 2.468) 2.917 1.828 ( 4.662 -2.068 1.234) 5.247 1.906 ( 4.311 -5.783 4.561) 8.534 1.961 ( -0.329 0.653 3.023) 3.110 2.200 ( -1.446 -0.339 0.254) 1.507 2.262 ( -3.710 2.392 -0.053) 4.414 2.304 ( -0.662 0.365 1.114) 1.347 2.369 ( 4.916 4.001 -0.032) 6.338 2.378 ( 1.552 -0.101 0.367) 1.598 2.388 ( -1.494 -1.615 0.698) 2.309 2.463 ( 2.732 -1.631 -0.910) 3.309 2.486 ( 2.639 -2.591 1.193) 3.886 2.565 ( -0.063 -0.713 0.076) 0.720 2.588 ( 1.713 -4.383 0.273) 4.714 2.619 ( -0.747 -1.890 1.031) 2.279 2.643 ( -0.624 -2.379 0.185) 2.467 2.725 ( 3.237 1.238 -1.691) 3.856 2.783 ( -0.695 -1.261 -0.330) 1.477 2.895 ( -1.151 -5.470 -1.787) 5.868 2.898 ( -1.730 0.815 1.239) 2.279 3.145 ( -0.383 2.694 1.236) 2.989 3.198 ( -3.820 1.310 -0.950) 4.149 3.262 ( 0.091 1.246 2.039) 2.391 3.308 ( -1.374 -0.773 0.069) 1.578 3.634 ( -1.063 -0.255 0.564) 1.230 3.667 ( -2.255 -0.803 -1.136) 2.649 3.796 ( 8.176 -1.910 0.928) 8.447 3.862 ( -1.760 2.384 0.071) 2.964 3.890 ( -2.672 2.319 -0.322) 3.552 4.054 ( -0.741 -5.604 8.600) 10.292 4.574 ( 4.494 3.161 -15.523) 16.466 4.809 ( -2.933 3.008 0.449) 4.225 7.764 ( 1.247 0.443 0.033) 1.324 7.793 ( -3.298 -4.036 -0.945) 5.297 7.854 ( -0.554 0.523 0.703) 1.037 7.924 ( 0.297 -1.452 -0.222) 1.499 7.968 ( -2.891 -1.778 -2.559) 4.250 8.007 ( 1.764 2.471 -0.013) 3.037 8.140 ( -0.068 0.845 -1.108) 1.395 8.204 ( 2.720 -0.052 6.578) 7.119 8.242 ( -4.771 -1.663 4.170) 6.551 8.367 ( 0.501 2.775 0.877) 2.953 8.403 ( -3.510 -0.363 -1.687) 3.912 8.417 ( 0.996 -1.464 -0.308) 1.797 8.443 ( -0.226 -0.161 0.389) 0.478 8.455 ( 3.859 1.928 -1.427) 4.544 8.499 ( 0.670 -0.468 0.665) 1.053 8.539 ( 3.271 -2.019 -2.667) 4.679 8.636 ( -0.468 1.694 0.317) 1.786 8.727 ( 5.213 3.040 0.548) 6.060 8.788 ( 2.965 1.782 0.415) 3.484 8.915 ( 2.953 -3.036 -0.559) 4.272 9.031 ( -1.312 2.493 1.075) 3.015 9.141 ( -0.684 2.038 -0.374) 2.182 9.218 ( -2.722 -2.373 -0.312) 3.624 9.305 ( -0.463 -2.543 2.716) 3.749 9.359 ( 4.026 -2.338 -1.144) 4.794 9.542 ( -2.424 0.110 -0.188) 2.434 9.767 ( 1.268 0.709 -5.687) 5.869 9.843 ( 0.534 -0.112 3.713) 3.753 9.866 ( -2.080 -0.115 0.424) 2.126 9.891 ( -2.743 -2.612 -1.276) 3.997 9.947 ( 3.235 0.563 -0.098) 3.285 10.091 ( 0.430 -0.076 -0.722) 0.843 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 6.817 -6.972 3.878) 10.494 0.479 ( 7.209 -6.566 2.840) 10.156 0.598 ( -0.529 -2.799 -0.893) 2.986 0.687 ( -0.139 -1.544 -1.294) 2.020 0.712 ( -0.983 -2.144 0.082) 2.360 0.714 ( -1.401 -0.669 -0.264) 1.575 0.762 ( 0.035 -0.601 0.126) 0.615 0.775 ( 1.423 -0.588 -0.380) 1.585 0.807 ( 0.855 -0.629 1.934) 2.206 0.815 ( 2.233 -2.648 -0.600) 3.515 0.870 ( 2.111 -0.939 -1.341) 2.671 0.917 ( 3.681 -4.456 0.011) 5.780 0.977 ( 4.386 -2.021 0.381) 4.844 1.017 ( 3.232 -2.383 -0.086) 4.016 1.067 ( 1.349 -2.144 2.445) 3.520 1.099 ( 1.605 0.397 0.665) 1.782 1.147 ( 0.394 -0.922 -1.434) 1.750 1.194 ( -0.861 -0.488 -3.372) 3.515 1.219 ( -2.361 0.765 -1.002) 2.677 1.268 ( -0.003 0.501 -0.045) 0.503 1.278 ( 1.009 -0.269 2.409) 2.626 1.291 ( 0.246 -0.273 1.719) 1.757 1.308 ( -0.296 1.560 -0.641) 1.712 1.420 ( -2.012 0.991 3.016) 3.759 1.431 ( -0.135 2.037 -0.291) 2.062 1.483 ( -1.618 -2.523 0.703) 3.079 1.522 ( 0.839 -1.609 -1.105) 2.125 1.587 ( 0.585 1.645 -2.797) 3.297 1.605 ( 1.806 1.962 -1.071) 2.874 1.683 ( 0.602 -0.053 -4.920) 4.957 1.723 ( 1.490 0.870 -0.192) 1.736 1.754 ( 0.127 -0.128 1.447) 1.458 1.788 ( -1.882 0.462 3.321) 3.845 1.925 ( -0.074 2.146 1.390) 2.558 2.017 ( 9.513 -7.845 -0.751) 12.353 2.094 ( 5.949 -5.699 -0.770) 8.274 2.163 ( -1.307 1.696 0.729) 2.262 2.206 ( -2.178 -0.848 -0.817) 2.476 2.314 ( 1.133 -1.467 1.372) 2.307 2.378 ( 0.642 1.687 -0.131) 1.810 2.384 ( 2.751 0.186 -0.486) 2.800 2.424 ( 2.712 -1.163 0.431) 2.982 2.492 ( -0.018 -1.441 -1.313) 1.949 2.542 ( -0.752 -0.628 2.773) 2.941 2.588 ( -1.325 0.715 0.467) 1.576 2.643 ( 4.842 -4.551 0.393) 6.657 2.685 ( 3.978 -4.048 -0.618) 5.709 2.715 ( 1.731 -3.522 -0.120) 3.926 2.743 ( 0.912 -0.356 -0.176) 0.995 2.800 ( -0.197 -1.847 -0.661) 1.971 2.864 ( -1.612 -0.197 0.438) 1.682 2.928 ( -2.254 -1.204 -0.057) 2.557 3.098 ( -1.569 2.624 -1.857) 3.577 3.140 ( -0.929 0.774 1.713) 2.097 3.260 ( 0.751 0.194 0.035) 0.776 3.301 ( -1.253 -1.271 0.127) 1.789 3.615 ( -1.822 1.483 0.984) 2.547 3.634 ( -1.845 1.282 -1.095) 2.500 3.781 ( -3.454 3.049 -0.103) 4.608 3.807 ( -2.610 2.616 0.150) 3.699 3.978 ( 9.205 -5.077 0.321) 10.517 4.145 ( 1.821 -3.954 3.914) 5.853 4.550 ( 1.050 1.795 -6.701) 7.017 4.704 ( -4.833 4.845 0.579) 6.868 7.776 ( 1.734 0.840 -0.382) 1.964 7.805 ( -0.728 -1.773 0.503) 1.981 7.827 ( -0.955 1.741 0.452) 2.037 7.942 ( -4.550 -2.934 -3.095) 6.236 7.957 ( 0.815 -1.709 0.101) 1.896 8.004 ( 2.351 2.187 2.310) 3.956 8.125 ( 0.217 0.912 -2.134) 2.331 8.205 ( -3.322 -0.265 1.599) 3.697 8.255 ( 1.488 -1.379 2.325) 3.086 8.347 ( 0.950 2.309 0.988) 2.685 8.355 ( -2.707 0.053 -1.584) 3.136 8.419 ( -0.811 0.057 0.040) 0.814 8.476 ( 1.761 -0.267 0.211) 1.794 8.487 ( 2.547 -0.908 1.064) 2.906 8.513 ( 0.486 -0.656 0.875) 1.197 8.574 ( -1.773 -0.842 -0.769) 2.108 8.635 ( 2.612 -0.718 -1.118) 2.930 8.752 ( 1.334 -0.072 -0.048) 1.337 8.805 ( 4.883 3.441 0.473) 5.992 8.963 ( -2.795 2.769 0.291) 3.946 9.019 ( 4.944 -3.758 -0.555) 6.235 9.139 ( 0.469 -0.819 -0.192) 0.963 9.214 ( -2.298 -2.548 -0.450) 3.461 9.338 ( -0.204 -1.679 1.269) 2.115 9.427 ( 2.721 -1.846 -3.457) 4.771 9.516 ( -1.360 -0.383 2.020) 2.465 9.763 ( 0.826 0.458 -2.887) 3.037 9.811 ( -3.505 1.761 1.972) 4.390 9.870 ( 1.054 -0.134 2.087) 2.342 9.900 ( -0.390 -1.701 -0.935) 1.979 9.983 ( 2.840 0.129 0.063) 2.844 10.092 ( 0.069 0.223 -1.009) 1.036 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 4.695 -3.156 1.422) 5.833 0.589 ( 0.894 0.231 1.263) 1.565 0.634 ( -0.004 -3.628 0.439) 3.654 0.670 ( -1.237 0.119 -1.052) 1.628 0.698 ( -0.834 0.150 -0.170) 0.864 0.733 ( -0.189 -0.990 -0.222) 1.032 0.773 ( 0.101 -0.559 0.830) 1.005 0.782 ( 0.537 0.094 -1.274) 1.386 0.830 ( 0.935 -0.602 1.122) 1.580 0.862 ( 0.362 -0.565 -0.145) 0.687 0.904 ( 1.338 -2.070 -1.000) 2.660 0.955 ( -0.293 2.136 -0.316) 2.179 1.025 ( 3.056 -3.371 -0.597) 4.589 1.094 ( 1.237 -1.626 0.744) 2.174 1.102 ( -0.373 0.511 2.067) 2.162 1.119 ( -1.469 0.960 1.386) 2.236 1.148 ( -0.085 0.179 -3.031) 3.038 1.192 ( 0.157 -0.279 -1.301) 1.340 1.208 ( 2.835 -1.847 -1.357) 3.645 1.250 ( 0.116 1.527 -1.281) 1.996 1.264 ( -0.565 0.606 0.455) 0.945 1.274 ( -2.607 0.069 2.462) 3.586 1.339 ( 0.391 -0.380 0.696) 0.885 1.401 ( 1.021 -0.072 2.685) 2.873 1.438 ( 1.734 -1.247 1.262) 2.480 1.490 ( -2.889 -0.710 0.476) 3.012 1.542 ( 0.015 -1.266 -1.410) 1.895 1.557 ( 1.152 3.496 -2.284) 4.332 1.616 ( 1.580 -1.091 -1.441) 2.400 1.681 ( 0.426 0.370 -0.723) 0.917 1.708 ( -0.338 2.069 -0.285) 2.116 1.731 ( -2.014 0.030 0.511) 2.078 1.784 ( -0.185 -0.505 2.055) 2.124 1.903 ( 0.345 1.428 0.034) 1.469 2.062 ( -1.621 1.353 0.246) 2.126 2.179 ( 0.064 0.447 -0.447) 0.635 2.210 ( 2.547 -2.322 -0.695) 3.516 2.278 ( 4.278 -4.674 -0.521) 6.357 2.359 ( 0.793 -1.593 -0.082) 1.781 2.370 ( 0.345 -0.779 -0.466) 0.971 2.408 ( 0.922 1.369 0.399) 1.698 2.467 ( 0.636 -0.793 0.298) 1.059 2.528 ( 3.454 -1.514 -0.531) 3.809 2.552 ( 1.131 -0.737 1.153) 1.775 2.587 ( 0.380 -1.423 1.101) 1.839 2.663 ( -4.197 2.658 -0.309) 4.978 2.751 ( 0.818 -0.957 -0.385) 1.317 2.755 ( 1.281 -1.215 0.668) 1.888 2.795 ( 1.907 -1.859 -0.932) 2.822 2.826 ( 1.036 -1.090 -0.067) 1.505 2.860 ( -1.393 -0.501 1.107) 1.848 2.888 ( -2.319 0.324 -0.036) 2.342 3.063 ( 0.422 -0.075 -2.043) 2.087 3.136 ( 0.222 0.981 1.601) 1.891 3.276 ( 0.432 -0.946 -0.224) 1.063 3.315 ( 0.405 -1.218 -0.094) 1.287 3.564 ( -1.366 1.783 0.298) 2.266 3.571 ( -2.458 2.388 -0.159) 3.430 3.720 ( -1.160 0.749 -0.457) 1.455 3.765 ( -0.664 0.794 0.388) 1.106 4.149 ( 6.320 -3.664 -0.089) 7.306 4.203 ( -0.281 -1.360 1.679) 2.179 4.533 ( 0.391 -0.052 -3.171) 3.195 4.581 ( -3.803 4.031 1.099) 5.650 7.782 ( 0.694 0.588 -0.258) 0.945 7.796 ( -0.504 0.550 -0.207) 0.775 7.826 ( 0.509 -0.527 0.956) 1.204 7.908 ( -2.368 -0.561 -1.279) 2.749 7.989 ( 0.358 -1.107 0.635) 1.325 8.015 ( 0.984 0.510 0.656) 1.288 8.114 ( 0.184 0.451 -1.191) 1.286 8.178 ( -1.298 -0.079 0.552) 1.413 8.284 ( -0.170 -1.075 0.885) 1.403 8.323 ( 0.045 1.141 -0.694) 1.336 8.335 ( -0.345 0.420 -0.689) 0.878 8.416 ( 0.021 0.008 0.243) 0.244 8.492 ( 1.423 0.446 2.190) 2.650 8.526 ( -0.209 -0.869 -0.513) 1.031 8.533 ( 0.470 -0.889 -0.184) 1.022 8.546 ( -0.915 0.495 -0.301) 1.083 8.677 ( 1.081 -1.043 -0.334) 1.539 8.763 ( -0.002 -0.357 0.048) 0.360 8.832 ( 4.248 1.911 -0.099) 4.659 8.899 ( -2.819 0.945 0.157) 2.977 9.106 ( 2.434 -1.347 -0.128) 2.785 9.150 ( -0.333 -0.362 0.000) 0.492 9.230 ( -0.346 -2.154 -0.246) 2.195 9.340 ( -0.543 0.324 0.251) 0.680 9.465 ( 1.441 -0.617 -1.527) 2.189 9.529 ( 0.037 -1.544 0.933) 1.805 9.746 ( -2.198 1.724 0.763) 2.896 9.763 ( 0.328 0.115 -0.865) 0.932 9.885 ( 0.544 0.070 0.796) 0.967 9.913 ( -0.036 -0.713 -0.234) 0.752 10.012 ( 1.293 -0.042 0.206) 1.310 10.084 ( -0.240 0.221 -0.594) 0.678 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 9.467 0.000 0.874) 9.507 0.409 ( 12.377 0.000 3.628) 12.898 0.573 ( 12.084 0.000 4.439) 12.874 0.592 ( 0.745 0.000 0.383) 0.838 0.689 ( -0.561 -0.000 -1.545) 1.643 0.720 ( 4.194 0.000 -2.315) 4.791 0.732 ( 0.449 0.000 -0.038) 0.450 0.747 ( 0.227 0.000 0.821) 0.852 0.761 ( 2.994 0.000 0.717) 3.078 0.831 ( 4.076 0.000 -0.831) 4.160 0.837 ( 2.671 0.000 1.744) 3.190 0.873 ( 1.126 0.000 -1.171) 1.624 0.906 ( 6.181 0.000 1.961) 6.485 1.037 ( 2.376 0.000 -2.101) 3.171 1.043 ( 2.391 0.000 2.766) 3.656 1.115 ( 1.159 0.000 -4.664) 4.806 1.154 ( 0.195 0.000 1.052) 1.070 1.166 ( 0.146 0.000 -0.006) 0.146 1.221 ( 3.357 0.000 2.336) 4.090 1.251 ( 0.780 0.000 -1.459) 1.654 1.284 ( -1.005 -0.000 -2.395) 2.597 1.320 ( -1.825 -0.000 0.126) 1.829 1.322 ( 0.029 0.000 1.805) 1.805 1.429 ( -1.967 -0.000 1.100) 2.254 1.432 ( -3.278 -0.000 2.365) 4.042 1.480 ( -0.875 -0.000 -3.266) 3.381 1.562 ( 5.355 0.000 1.534) 5.571 1.592 ( 0.422 0.000 -7.125) 7.137 1.649 ( 3.987 0.000 -0.897) 4.086 1.680 ( -0.726 -0.000 -4.494) 4.552 1.764 ( 6.140 0.000 -3.356) 6.997 1.764 ( 5.485 0.000 0.670) 5.526 1.808 ( 2.399 0.000 1.132) 2.653 1.882 ( 3.566 0.000 0.417) 3.590 1.911 ( 4.382 0.000 4.605) 6.356 1.963 ( -0.405 -0.000 3.981) 4.001 2.176 ( -0.325 -0.000 -0.841) 0.902 2.231 ( -4.402 -0.000 1.767) 4.744 2.279 ( -1.636 -0.000 0.409) 1.686 2.377 ( 1.223 0.000 0.361) 1.275 2.412 ( 2.899 0.000 -1.159) 3.122 2.481 ( 1.532 0.000 -0.132) 1.538 2.517 ( 4.548 0.000 0.369) 4.563 2.519 ( 5.668 0.000 -1.973) 6.001 2.559 ( 2.402 0.000 -0.105) 2.404 2.591 ( 3.169 0.000 3.374) 4.629 2.608 ( 1.496 0.000 0.692) 1.649 2.635 ( 0.476 0.000 1.107) 1.205 2.756 ( -1.275 -0.000 -0.002) 1.275 2.793 ( 0.722 0.000 -3.781) 3.849 2.820 ( 2.402 0.000 2.750) 3.652 2.874 ( -2.929 -0.000 1.121) 3.136 3.123 ( -5.554 -0.000 -1.905) 5.872 3.146 ( -2.376 -0.000 0.973) 2.567 3.258 ( 0.213 0.000 -1.252) 1.270 3.303 ( -1.367 -0.000 2.950) 3.251 3.644 ( 0.158 0.000 1.869) 1.875 3.652 ( 0.845 0.000 -3.384) 3.488 3.826 ( -4.765 -0.000 0.340) 4.777 3.842 ( -5.890 -0.000 -0.462) 5.908 3.909 ( 8.632 0.000 1.315) 8.732 4.052 ( 3.770 0.000 7.622) 8.504 4.588 ( 0.385 0.000 -13.387) 13.393 4.765 ( -6.244 -0.000 0.867) 6.304 7.759 ( 1.320 0.000 3.304) 3.558 7.793 ( 1.427 0.000 -1.409) 2.006 7.851 ( -0.758 -0.000 1.022) 1.273 7.897 ( -3.706 -0.000 -3.834) 5.332 7.929 ( 1.994 0.000 -0.379) 2.030 8.054 ( 1.487 0.000 2.815) 3.184 8.142 ( 0.094 0.000 -2.450) 2.452 8.198 ( -2.436 -0.000 0.752) 2.549 8.232 ( 0.518 0.000 4.294) 4.325 8.345 ( -2.729 -0.000 -2.767) 3.886 8.406 ( 0.156 0.000 2.176) 2.182 8.420 ( -0.360 -0.000 -0.984) 1.048 8.464 ( 1.150 0.000 1.413) 1.822 8.469 ( 2.616 0.000 -0.036) 2.616 8.507 ( 1.111 0.000 -1.567) 1.921 8.538 ( 1.760 0.000 -0.211) 1.772 8.628 ( -1.728 -0.000 -0.159) 1.735 8.765 ( 0.497 0.000 -1.746) 1.815 8.918 ( 6.531 0.000 -0.888) 6.591 8.931 ( 3.400 0.000 -0.761) 3.484 9.042 ( -0.702 -0.000 3.013) 3.093 9.164 ( -0.991 -0.000 -0.153) 1.002 9.165 ( -1.330 -0.000 0.042) 1.331 9.298 ( 1.379 0.000 6.234) 6.385 9.392 ( 3.520 0.000 -2.257) 4.181 9.565 ( 1.683 0.000 -2.180) 2.754 9.764 ( -0.365 -0.000 -4.681) 4.695 9.797 ( -1.746 -0.000 -1.651) 2.404 9.842 ( -1.562 -0.000 0.523) 1.647 9.877 ( 0.947 0.000 -0.004) 0.947 9.995 ( 2.938 0.000 0.055) 2.939 10.065 ( -1.578 -0.000 2.463) 2.925 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 7.399 -4.573 1.795) 8.882 0.552 ( 8.421 -0.083 2.540) 8.796 0.601 ( 0.908 0.094 1.029) 1.375 0.670 ( -0.071 -2.129 -0.219) 2.142 0.680 ( 1.168 0.176 -1.273) 1.737 0.725 ( 1.923 1.763 -0.396) 2.639 0.763 ( 0.959 -0.505 0.710) 1.296 0.805 ( 3.612 -2.027 -0.995) 4.260 0.814 ( 3.410 -0.021 1.227) 3.624 0.851 ( 2.908 2.087 0.596) 3.629 0.885 ( 1.524 0.068 -2.015) 2.527 0.924 ( 4.523 -3.252 0.026) 5.570 1.034 ( 5.828 -1.428 2.141) 6.371 1.046 ( 2.114 1.451 -1.110) 2.794 1.085 ( 2.800 -0.378 1.501) 3.199 1.124 ( 1.207 -0.410 -3.425) 3.655 1.153 ( 0.722 0.813 0.348) 1.142 1.172 ( 1.171 -0.796 -0.544) 1.517 1.228 ( 0.268 2.256 -0.376) 2.303 1.257 ( -1.677 0.602 0.188) 1.792 1.293 ( -0.942 0.721 0.053) 1.188 1.304 ( 3.037 -1.894 2.131) 4.166 1.316 ( -0.874 1.260 0.254) 1.554 1.392 ( -3.258 -0.750 2.438) 4.138 1.451 ( 1.096 -2.785 1.144) 3.204 1.469 ( -0.433 -1.368 -3.451) 3.738 1.532 ( 2.396 6.744 -2.056) 7.446 1.603 ( 1.706 0.745 -3.817) 4.247 1.672 ( 2.482 1.405 0.149) 2.856 1.701 ( 2.080 1.225 -2.313) 3.343 1.782 ( 1.634 3.402 0.455) 3.801 1.799 ( 2.099 2.436 1.713) 3.644 1.829 ( 2.252 4.996 1.772) 5.760 1.947 ( 1.002 1.597 0.929) 2.102 2.009 ( 7.787 -10.388 -0.375) 12.988 2.080 ( 4.604 -6.655 -0.509) 8.108 2.144 ( -2.852 2.392 1.011) 3.857 2.204 ( 1.770 0.028 1.646) 2.418 2.296 ( 0.742 -2.670 1.407) 3.108 2.388 ( 0.801 0.322 -0.976) 1.303 2.441 ( 1.514 0.633 -0.546) 1.730 2.490 ( 3.884 1.689 -0.538) 4.269 2.521 ( 3.971 1.984 -1.112) 4.576 2.555 ( -0.606 0.886 0.907) 1.406 2.588 ( 0.724 2.849 1.237) 3.190 2.660 ( 5.343 -2.450 -0.187) 5.881 2.683 ( 3.672 -4.332 -1.152) 5.794 2.701 ( 3.513 -2.630 0.231) 4.394 2.750 ( -0.297 -0.525 1.186) 1.330 2.791 ( 1.601 -0.405 -0.620) 1.764 2.838 ( -1.559 -0.351 -0.192) 1.610 2.865 ( -2.753 -2.541 0.423) 3.771 3.083 ( -1.462 0.105 -0.248) 1.487 3.121 ( -0.947 -1.573 0.281) 1.858 3.266 ( 0.348 -0.863 -1.004) 1.368 3.281 ( -1.319 0.805 2.016) 2.541 3.628 ( -1.102 2.628 0.823) 2.966 3.640 ( -0.900 1.999 -1.410) 2.606 3.742 ( -5.818 0.564 -0.496) 5.867 3.763 ( -5.558 -0.951 0.213) 5.643 4.045 ( 8.408 -2.854 0.626) 8.901 4.138 ( 2.943 -2.524 4.560) 5.986 4.550 ( -1.178 0.882 -6.983) 7.137 4.662 ( -7.653 1.478 0.764) 7.832 7.793 ( 0.842 -0.935 2.926) 3.185 7.797 ( 0.348 0.389 -1.393) 1.488 7.822 ( -2.587 0.569 -1.859) 3.236 7.866 ( -1.815 -1.297 0.648) 2.322 7.970 ( 3.392 -0.323 0.236) 3.415 8.070 ( 2.100 2.011 1.724) 3.381 8.133 ( 0.327 0.665 -2.939) 3.031 8.171 ( -1.652 -0.403 0.710) 1.843 8.248 ( -0.224 -0.938 1.637) 1.900 8.319 ( -0.889 -0.355 -2.317) 2.507 8.385 ( -1.296 1.906 -0.713) 2.413 8.411 ( -0.055 -0.226 1.145) 1.168 8.484 ( 1.111 -0.419 -0.093) 1.191 8.511 ( -0.234 -0.352 0.268) 0.500 8.524 ( 1.850 -0.401 1.687) 2.535 8.560 ( 1.745 0.796 0.215) 1.930 8.630 ( 1.111 -2.163 -0.835) 2.571 8.757 ( -0.720 -0.034 -0.832) 1.100 8.933 ( 1.613 3.617 -1.685) 4.304 8.977 ( 2.912 4.097 1.687) 5.302 9.061 ( 4.063 -2.288 0.219) 4.668 9.151 ( 0.764 0.445 -0.008) 0.884 9.176 ( 1.251 -0.577 0.114) 1.382 9.345 ( 2.573 -0.429 3.582) 4.431 9.440 ( 3.205 -1.731 -2.107) 4.209 9.539 ( 1.170 4.198 -1.716) 4.684 9.742 ( -2.429 -0.344 -1.229) 2.744 9.797 ( -2.163 -1.025 2.073) 3.166 9.845 ( 0.264 -3.186 -3.874) 5.023 9.885 ( -0.124 -0.104 0.437) 0.466 10.019 ( 1.583 0.764 -0.165) 1.766 10.067 ( -1.094 -1.436 1.973) 2.674 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 2.822 -3.026 1.206) 4.310 0.587 ( -1.357 0.841 -0.511) 1.676 0.650 ( 4.567 0.165 1.562) 4.830 0.691 ( 2.049 0.108 -1.395) 2.481 0.699 ( 0.942 -0.530 -0.610) 1.242 0.743 ( 3.272 0.254 0.600) 3.336 0.780 ( 0.952 0.099 0.221) 0.982 0.828 ( 2.939 3.283 -1.070) 4.534 0.858 ( 2.175 0.497 1.775) 2.851 0.878 ( 2.142 0.786 -0.713) 2.390 0.904 ( 2.114 -0.951 -0.342) 2.343 0.999 ( 0.816 3.301 0.663) 3.464 1.026 ( 2.769 -1.986 -0.485) 3.442 1.089 ( -0.191 -0.166 1.667) 1.686 1.124 ( 1.745 0.158 -0.703) 1.887 1.129 ( 0.210 0.882 -0.524) 1.047 1.144 ( 0.781 0.009 -2.196) 2.331 1.191 ( -1.480 0.867 -0.105) 1.718 1.234 ( 3.056 -0.208 -0.641) 3.129 1.253 ( -0.960 -0.084 2.286) 2.480 1.268 ( 0.942 0.883 -3.289) 3.533 1.272 ( -0.318 1.215 0.413) 1.322 1.340 ( -0.557 0.090 0.806) 0.983 1.398 ( -0.682 -2.221 2.390) 3.334 1.470 ( -0.179 -0.100 -1.084) 1.103 1.513 ( 1.165 -2.660 0.890) 3.038 1.524 ( 6.457 1.408 -0.868) 6.665 1.590 ( -0.550 2.616 -2.704) 3.802 1.621 ( -0.236 5.274 -2.455) 5.822 1.696 ( -1.510 1.794 0.004) 2.345 1.764 ( 5.369 4.296 0.554) 6.899 1.788 ( 1.337 3.003 -0.024) 3.287 1.808 ( 0.713 1.424 3.169) 3.547 1.930 ( 1.340 3.399 -0.590) 3.700 2.075 ( 0.292 2.610 2.662) 3.739 2.173 ( -0.789 -2.657 -0.093) 2.773 2.194 ( 1.574 -1.434 1.908) 2.860 2.260 ( 3.995 -4.665 -1.724) 6.379 2.334 ( -0.459 -1.441 -1.552) 2.167 2.408 ( 1.926 0.386 1.472) 2.454 2.437 ( 1.197 2.006 0.552) 2.400 2.512 ( 2.840 1.409 0.615) 3.229 2.544 ( 1.073 0.426 -0.881) 1.452 2.576 ( 0.684 0.275 -0.552) 0.921 2.598 ( 4.336 -0.911 -0.140) 4.433 2.645 ( -2.731 3.161 -0.510) 4.209 2.729 ( 0.595 -1.667 -1.790) 2.518 2.766 ( 1.297 -1.076 0.811) 1.870 2.798 ( 2.461 -0.849 -1.485) 2.996 2.832 ( 0.253 -0.764 1.353) 1.574 2.850 ( 1.591 -1.246 0.886) 2.207 2.863 ( 0.465 -1.508 -0.147) 1.585 3.064 ( 0.715 0.099 -2.209) 2.323 3.144 ( -0.800 0.281 2.845) 2.969 3.269 ( 0.163 -0.883 1.631) 1.862 3.298 ( 0.855 -2.271 -1.667) 2.944 3.559 ( -4.516 1.716 0.447) 4.852 3.562 ( -2.701 1.994 -0.123) 3.360 3.703 ( -1.091 -1.090 -1.169) 1.936 3.728 ( -3.402 -1.888 0.806) 3.973 4.178 ( 3.137 -2.457 -0.660) 4.039 4.193 ( 1.469 -0.710 2.515) 2.998 4.512 ( -1.642 -0.481 -2.813) 3.292 4.555 ( -5.199 0.923 0.794) 5.340 7.773 ( -2.132 0.038 -2.045) 2.955 7.791 ( -0.432 0.061 -1.009) 1.099 7.821 ( 0.149 -0.736 1.028) 1.273 7.872 ( -0.889 -1.909 2.863) 3.554 8.016 ( 3.397 0.693 1.089) 3.634 8.066 ( 2.064 2.853 -0.086) 3.523 8.120 ( 0.174 0.850 -1.955) 2.139 8.176 ( 1.312 -0.260 -0.003) 1.337 8.260 ( -0.605 -1.471 0.786) 1.774 8.318 ( 0.317 -0.796 -0.952) 1.281 8.341 ( -1.635 1.463 -0.515) 2.254 8.414 ( -0.336 -0.065 0.321) 0.469 8.485 ( -2.933 -0.035 -0.605) 2.995 8.504 ( 0.698 -1.115 -0.054) 1.316 8.547 ( 1.376 0.557 1.818) 2.347 8.578 ( 2.227 1.226 0.071) 2.543 8.682 ( 2.159 -1.280 -0.223) 2.520 8.747 ( -1.564 -0.933 -0.489) 1.886 8.876 ( -1.156 4.159 -0.704) 4.374 8.946 ( 1.986 4.867 0.758) 5.311 9.149 ( 2.118 0.773 -0.482) 2.306 9.156 ( 2.272 -1.297 1.032) 2.813 9.215 ( 3.006 -0.667 -0.098) 3.081 9.377 ( 3.170 1.965 0.401) 3.751 9.494 ( 1.849 2.429 -2.215) 3.771 9.525 ( 2.648 -2.255 0.795) 3.568 9.704 ( -3.639 -0.637 0.792) 3.778 9.783 ( 0.046 0.826 0.472) 0.952 9.875 ( -1.769 -0.883 -1.377) 2.409 9.887 ( -0.080 -2.622 -0.485) 2.667 10.017 ( -0.324 0.562 -1.001) 1.193 10.072 ( -0.945 -0.630 1.796) 2.125 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -3.187 3.622 -2.712) 5.534 0.582 ( 0.631 1.014 0.083) 1.198 0.695 ( 2.767 0.965 0.517) 2.976 0.711 ( 1.786 0.448 -0.504) 1.909 0.713 ( 1.626 0.556 -0.296) 1.743 0.770 ( 0.869 1.043 0.381) 1.410 0.793 ( 2.247 1.168 -0.398) 2.564 0.812 ( 1.689 3.390 0.311) 3.800 0.850 ( 0.539 2.687 -0.279) 2.755 0.884 ( 1.009 2.554 -0.381) 2.772 0.927 ( -0.346 3.002 1.062) 3.203 0.955 ( 1.105 0.353 1.553) 1.938 1.041 ( -1.921 3.284 1.297) 4.020 1.089 ( -1.195 -0.635 1.165) 1.786 1.109 ( 0.857 0.549 -2.967) 3.136 1.121 ( 0.020 1.327 -0.833) 1.567 1.165 ( 2.097 -0.448 -0.894) 2.323 1.192 ( -1.150 0.154 -0.305) 1.199 1.219 ( 1.522 0.276 -1.051) 1.870 1.247 ( 0.246 0.920 1.950) 2.170 1.263 ( 0.566 -0.483 0.083) 0.748 1.301 ( 0.538 0.456 -0.670) 0.973 1.345 ( 1.549 0.496 -1.653) 2.319 1.393 ( -0.484 0.298 -0.182) 0.597 1.485 ( -3.924 2.707 -1.418) 4.973 1.490 ( 2.658 1.329 -0.500) 3.014 1.558 ( -0.444 -2.984 0.603) 3.076 1.572 ( 1.966 3.907 -0.517) 4.404 1.604 ( 3.076 0.434 1.232) 3.342 1.645 ( -0.676 1.204 0.328) 1.420 1.767 ( 0.673 1.264 -1.469) 2.051 1.794 ( 6.074 3.355 0.632) 6.968 1.820 ( 1.783 0.943 1.682) 2.626 1.897 ( 0.985 3.343 -0.259) 3.494 2.078 ( 2.088 0.733 1.047) 2.448 2.168 ( -3.092 0.355 1.511) 3.460 2.194 ( -1.061 1.096 1.245) 1.969 2.260 ( -4.396 2.730 -0.522) 5.201 2.351 ( -2.249 -1.230 0.026) 2.563 2.382 ( -3.028 2.175 -0.331) 3.743 2.423 ( 1.878 3.267 1.066) 3.916 2.483 ( -0.991 3.367 -1.708) 3.904 2.544 ( 3.016 1.405 1.129) 3.513 2.567 ( 1.234 0.650 -0.953) 1.690 2.605 ( -0.255 2.114 -1.206) 2.447 2.675 ( 2.049 -1.760 -0.465) 2.740 2.727 ( -1.295 0.506 -1.417) 1.985 2.783 ( 0.816 1.611 0.802) 1.976 2.794 ( -0.759 1.623 -1.119) 2.112 2.838 ( 0.478 0.347 1.401) 1.520 2.892 ( 2.781 0.531 -0.605) 2.896 2.907 ( 2.580 -1.531 -0.416) 3.029 3.061 ( -0.907 0.493 1.155) 1.549 3.108 ( -2.655 0.094 -0.019) 2.657 3.272 ( -1.951 0.428 0.558) 2.074 3.324 ( 0.946 -0.080 -0.191) 0.968 3.552 ( 1.405 -2.619 -0.247) 2.982 3.563 ( 2.244 -4.425 0.521) 4.989 3.714 ( -0.376 -1.451 0.463) 1.569 3.723 ( -2.159 -3.500 -0.572) 4.152 4.122 ( -5.746 4.609 0.007) 7.366 4.214 ( -0.686 1.274 -0.765) 1.637 4.515 ( -2.005 -0.941 1.547) 2.701 4.550 ( 1.970 -5.543 -0.359) 5.893 7.752 ( -1.696 -0.860 -0.632) 2.004 7.788 ( -0.142 -0.812 -0.832) 1.172 7.830 ( 0.614 0.041 0.255) 0.666 7.902 ( -0.722 -2.905 1.801) 3.493 8.041 ( 2.505 2.609 -0.400) 3.638 8.049 ( 2.651 3.526 0.621) 4.455 8.110 ( -0.127 0.249 0.457) 0.536 8.205 ( 2.691 -0.168 -0.758) 2.801 8.280 ( 0.521 -1.614 -1.336) 2.159 8.297 ( -3.006 1.041 0.561) 3.230 8.344 ( 1.522 -1.229 0.506) 2.021 8.409 ( -0.497 -0.385 -0.388) 0.738 8.452 ( -1.994 -0.830 -2.119) 3.026 8.521 ( -0.236 0.319 0.621) 0.737 8.564 ( 1.308 -0.661 1.434) 2.051 8.571 ( 0.478 2.753 0.325) 2.813 8.677 ( -2.231 2.447 0.015) 3.312 8.756 ( 0.521 -1.830 -0.694) 2.026 8.808 ( -0.626 3.751 -0.454) 3.830 8.912 ( -0.895 1.377 0.517) 1.722 9.132 ( 0.225 2.696 0.280) 2.720 9.191 ( 2.924 2.979 0.577) 4.214 9.253 ( 1.556 -0.000 0.157) 1.564 9.393 ( 4.535 2.874 -1.034) 5.468 9.472 ( -0.139 1.261 0.750) 1.474 9.563 ( 1.608 2.395 -0.786) 2.990 9.701 ( -1.497 -3.769 1.696) 4.396 9.787 ( 1.567 0.008 0.139) 1.573 9.852 ( -2.855 -1.143 -0.902) 3.205 9.910 ( -0.045 -1.259 -0.876) 1.535 9.992 ( -1.476 0.834 -1.752) 2.438 10.067 ( -2.084 -0.807 2.211) 3.144 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -4.080 6.960 -4.063) 9.032 0.534 ( 0.255 7.178 -0.760) 7.222 0.688 ( 1.956 4.504 0.847) 4.983 0.716 ( 0.892 1.176 0.709) 1.638 0.736 ( 0.641 -0.400 -0.163) 0.773 0.754 ( 0.577 2.272 -0.071) 2.346 0.790 ( 1.003 2.164 0.542) 2.446 0.796 ( 1.486 1.891 0.091) 2.407 0.819 ( -0.008 2.698 -1.755) 3.219 0.836 ( -0.289 4.103 0.091) 4.114 0.869 ( -1.641 3.054 0.749) 3.547 0.942 ( -2.597 4.435 0.297) 5.148 0.992 ( 0.382 3.307 2.751) 4.318 1.032 ( -2.573 6.839 -1.372) 7.435 1.078 ( -0.693 0.896 -0.292) 1.170 1.107 ( 1.980 1.569 -1.690) 3.040 1.161 ( -0.145 1.414 0.593) 1.540 1.192 ( -1.838 -0.898 -0.342) 2.074 1.233 ( 0.515 -0.020 0.777) 0.932 1.258 ( 0.397 -0.132 -0.344) 0.542 1.277 ( -0.398 0.121 -1.421) 1.480 1.293 ( -0.099 -1.169 0.103) 1.178 1.315 ( 1.606 2.296 0.178) 2.808 1.415 ( 0.802 -1.026 -1.623) 2.081 1.431 ( -1.020 -0.138 -0.771) 1.287 1.509 ( 1.415 0.465 -0.402) 1.543 1.546 ( 0.238 0.908 1.446) 1.724 1.576 ( 0.998 -0.181 -1.124) 1.514 1.640 ( 3.330 0.569 4.637) 5.737 1.657 ( 2.158 1.478 0.778) 2.729 1.750 ( -0.626 0.776 -3.063) 3.221 1.796 ( 1.049 7.020 1.336) 7.223 1.840 ( 4.133 1.908 -0.844) 4.630 1.884 ( -0.705 -1.712 -0.410) 1.896 2.000 ( -8.301 7.950 0.783) 11.521 2.072 ( -6.319 3.294 0.962) 7.190 2.169 ( 2.537 -0.362 0.405) 2.595 2.219 ( 0.935 -0.691 0.472) 1.255 2.295 ( -4.177 0.665 0.689) 4.286 2.320 ( -3.405 0.654 -1.813) 3.912 2.421 ( 2.685 2.135 0.475) 3.463 2.452 ( 2.145 3.515 -0.619) 4.164 2.556 ( -0.563 1.582 -0.876) 1.894 2.557 ( 1.685 2.655 -0.237) 3.154 2.591 ( 0.949 0.200 -1.314) 1.633 2.636 ( -3.748 3.372 -0.169) 5.044 2.697 ( -0.451 2.430 0.342) 2.495 2.747 ( -1.250 2.903 0.371) 3.182 2.760 ( 0.779 3.538 0.089) 3.624 2.832 ( 0.558 1.775 0.733) 2.000 2.887 ( 0.659 1.158 0.581) 1.453 2.951 ( 0.723 0.305 -0.634) 1.009 3.061 ( -1.741 -2.605 0.013) 3.133 3.111 ( 0.361 -3.869 -0.234) 3.893 3.241 ( -1.726 -0.306 -0.087) 1.755 3.332 ( 1.190 0.662 0.243) 1.383 3.631 ( 3.714 -1.900 -0.379) 4.189 3.662 ( 4.355 -1.956 0.434) 4.794 3.746 ( -0.667 -5.308 0.349) 5.361 3.766 ( -0.476 -5.375 -0.380) 5.409 3.951 ( -6.469 7.456 -0.000) 9.871 4.160 ( -1.852 3.154 -1.410) 3.920 4.517 ( -1.569 -1.690 2.701) 3.551 4.665 ( 1.907 -6.948 -0.316) 7.212 7.742 ( -1.298 -0.829 -0.005) 1.540 7.810 ( 0.509 -2.081 -0.494) 2.199 7.844 ( 1.956 0.380 1.062) 2.258 7.924 ( -1.998 -2.354 -0.708) 3.168 8.004 ( 0.368 3.648 -1.422) 3.932 8.065 ( 5.006 3.623 3.832) 7.271 8.114 ( -0.069 -0.727 1.003) 1.241 8.228 ( -4.075 1.492 -1.619) 4.632 8.252 ( 3.511 -0.952 -1.582) 3.967 8.306 ( 0.580 -1.605 -2.550) 3.069 8.385 ( 0.865 -1.644 0.368) 1.894 8.409 ( -0.437 -0.535 -0.601) 0.915 8.446 ( -0.288 -0.862 -0.843) 1.240 8.494 ( -1.371 2.089 2.295) 3.393 8.529 ( -0.533 2.729 0.155) 2.784 8.587 ( -4.440 3.519 -0.145) 5.667 8.601 ( 1.245 -1.380 0.882) 2.057 8.757 ( -0.239 3.249 -0.368) 3.278 8.785 ( 2.114 0.464 -0.956) 2.366 8.893 ( -3.754 -3.262 0.857) 5.046 9.083 ( 0.824 5.716 0.338) 5.785 9.164 ( 0.427 3.209 -0.093) 3.239 9.270 ( 1.729 0.567 0.191) 1.830 9.389 ( 1.410 3.767 -1.024) 4.151 9.454 ( -0.015 4.453 4.013) 5.995 9.561 ( 4.667 1.011 -3.424) 5.876 9.727 ( -2.369 -2.568 3.395) 4.872 9.798 ( -3.002 -2.613 -2.389) 4.642 9.863 ( 3.018 -0.737 0.397) 3.132 9.919 ( 0.494 -0.180 -0.886) 1.030 9.953 ( -1.688 1.007 -2.037) 2.831 10.050 ( -3.587 -1.630 2.325) 4.575 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( -0.000 9.209 -0.000) 9.209 0.408 ( -0.000 12.206 -0.000) 12.206 0.623 ( -0.000 15.892 -0.000) 15.892 0.650 ( -0.000 4.197 -0.000) 4.197 0.721 ( -0.000 4.715 -0.000) 4.715 0.734 ( -0.000 0.626 -0.000) 0.626 0.773 ( -0.000 2.296 -0.000) 2.296 0.778 ( -0.000 1.210 -0.000) 1.210 0.787 ( -0.000 2.306 -0.000) 2.306 0.797 ( -0.000 1.064 -0.000) 1.064 0.798 ( -0.000 4.064 -0.000) 4.064 0.863 ( -0.000 4.178 -0.000) 4.178 0.878 ( -0.000 2.282 -0.000) 2.282 0.983 ( -0.000 3.203 -0.000) 3.203 1.045 ( -0.000 3.001 -0.000) 3.001 1.138 ( -0.000 1.189 -0.000) 1.189 1.145 ( -0.000 1.341 -0.000) 1.341 1.155 ( 0.000 -2.404 0.000) 2.404 1.233 ( -0.000 1.954 -0.000) 1.954 1.268 ( 0.000 -2.719 0.000) 2.719 1.290 ( 0.000 -0.598 0.000) 0.598 1.305 ( 0.000 -1.460 0.000) 1.460 1.314 ( -0.000 0.814 -0.000) 0.814 1.424 ( 0.000 -1.644 0.000) 1.644 1.442 ( 0.000 -1.287 0.000) 1.287 1.515 ( -0.000 0.119 -0.000) 0.119 1.554 ( -0.000 1.247 -0.000) 1.247 1.599 ( 0.000 -0.847 0.000) 0.847 1.605 ( -0.000 5.403 -0.000) 5.403 1.683 ( -0.000 6.531 -0.000) 6.531 1.691 ( 0.000 -0.440 0.000) 0.440 1.722 ( -0.000 0.253 -0.000) 0.253 1.826 ( -0.000 4.232 -0.000) 4.232 1.841 ( -0.000 5.696 -0.000) 5.696 1.905 ( 0.000 -1.010 0.000) 1.010 1.968 ( -0.000 3.736 -0.000) 3.736 2.207 ( 0.000 -0.542 0.000) 0.542 2.268 ( 0.000 -3.310 0.000) 3.310 2.268 ( 0.000 -1.917 0.000) 1.917 2.289 ( 0.000 -1.088 0.000) 1.088 2.413 ( -0.000 3.566 -0.000) 3.566 2.430 ( -0.000 1.741 -0.000) 1.741 2.481 ( -0.000 4.396 -0.000) 4.396 2.512 ( -0.000 4.234 -0.000) 4.234 2.589 ( -0.000 0.387 -0.000) 0.387 2.605 ( -0.000 1.931 -0.000) 1.931 2.666 ( -0.000 1.902 -0.000) 1.902 2.700 ( -0.000 2.060 -0.000) 2.060 2.704 ( -0.000 4.886 -0.000) 4.886 2.808 ( -0.000 1.977 -0.000) 1.977 2.897 ( 0.000 -0.606 0.000) 0.606 2.932 ( -0.000 0.965 -0.000) 0.965 3.098 ( 0.000 -3.933 0.000) 3.933 3.174 ( 0.000 -4.337 0.000) 4.337 3.238 ( 0.000 -0.810 0.000) 0.810 3.334 ( -0.000 0.716 -0.000) 0.716 3.667 ( 0.000 -0.062 0.000) 0.062 3.722 ( 0.000 -0.322 0.000) 0.322 3.763 ( -0.000 6.211 -0.000) 6.211 3.818 ( 0.000 -5.292 0.000) 5.292 3.862 ( 0.000 -3.465 0.000) 3.465 4.100 ( -0.000 3.120 -0.000) 3.120 4.527 ( 0.000 -1.289 0.000) 1.289 4.764 ( 0.000 -5.881 0.000) 5.881 7.743 ( 0.000 -0.813 0.000) 0.813 7.840 ( 0.000 -1.628 0.000) 1.628 7.874 ( 0.000 -0.208 0.000) 0.208 7.917 ( 0.000 -1.452 0.000) 1.452 7.958 ( -0.000 3.187 -0.000) 3.187 8.077 ( -0.000 3.639 -0.000) 3.639 8.131 ( 0.000 -1.376 0.000) 1.376 8.159 ( -0.000 1.101 -0.000) 1.101 8.322 ( 0.000 -3.566 0.000) 3.566 8.328 ( 0.000 -1.030 0.000) 1.030 8.355 ( -0.000 1.464 -0.000) 1.464 8.432 ( 0.000 -0.805 0.000) 0.805 8.443 ( -0.000 1.830 -0.000) 1.830 8.473 ( -0.000 1.034 -0.000) 1.034 8.491 ( -0.000 3.141 -0.000) 3.141 8.504 ( -0.000 0.526 -0.000) 0.526 8.632 ( 0.000 -1.565 0.000) 1.565 8.709 ( -0.000 3.472 -0.000) 3.472 8.784 ( -0.000 1.009 -0.000) 1.009 8.909 ( 0.000 -1.682 0.000) 1.682 9.029 ( -0.000 2.216 -0.000) 2.216 9.140 ( -0.000 0.754 -0.000) 0.754 9.276 ( -0.000 1.290 -0.000) 1.290 9.344 ( -0.000 3.667 -0.000) 3.667 9.379 ( -0.000 5.341 -0.000) 5.341 9.593 ( -0.000 1.324 -0.000) 1.324 9.740 ( 0.000 -2.313 0.000) 2.313 9.805 ( 0.000 -2.478 0.000) 2.478 9.891 ( -0.000 0.627 -0.000) 0.627 9.920 ( -0.000 0.557 -0.000) 0.557 9.935 ( 0.000 -0.148 0.000) 0.148 10.045 ( 0.000 -2.390 0.000) 2.390 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 6.213 0.000 1.597) 6.415 0.600 ( 0.736 0.000 1.378) 1.562 0.654 ( 0.704 0.000 -1.243) 1.428 0.664 ( 4.982 0.000 2.023) 5.377 0.704 ( 1.842 0.000 -0.688) 1.967 0.762 ( 1.553 0.000 -0.829) 1.760 0.790 ( 2.274 0.000 0.681) 2.374 0.849 ( 5.089 0.000 0.000) 5.089 0.860 ( 3.058 0.000 1.358) 3.346 0.905 ( 2.155 0.000 -1.924) 2.889 0.933 ( 4.343 0.000 -0.636) 4.389 0.945 ( 4.021 0.000 -0.084) 4.022 1.073 ( 1.355 0.000 1.789) 2.244 1.080 ( 1.189 0.000 -1.011) 1.561 1.128 ( 0.953 0.000 -3.119) 3.261 1.129 ( 3.271 0.000 -1.352) 3.539 1.150 ( 0.223 0.000 -1.384) 1.402 1.216 ( 4.223 0.000 0.017) 4.223 1.234 ( -2.637 -0.000 1.835) 3.213 1.255 ( 0.085 0.000 1.673) 1.675 1.277 ( -1.191 -0.000 -0.007) 1.191 1.305 ( -2.723 -0.000 0.935) 2.879 1.336 ( 1.503 0.000 1.025) 1.819 1.352 ( -0.621 -0.000 1.049) 1.219 1.410 ( -1.819 -0.000 -1.826) 2.577 1.469 ( 1.079 0.000 0.134) 1.087 1.597 ( 1.201 0.000 -3.153) 3.374 1.644 ( 2.386 0.000 -1.387) 2.760 1.694 ( -0.860 -0.000 1.610) 1.825 1.733 ( 2.424 0.000 -0.690) 2.520 1.823 ( -0.402 -0.000 0.472) 0.619 1.846 ( -0.268 -0.000 0.386) 0.470 1.971 ( 7.743 0.000 1.313) 7.854 1.971 ( 4.722 0.000 -1.078) 4.843 2.012 ( 3.857 0.000 -2.243) 4.462 2.077 ( 3.305 0.000 1.559) 3.654 2.206 ( 3.345 0.000 3.499) 4.841 2.214 ( 4.496 0.000 1.176) 4.647 2.307 ( 2.808 0.000 3.106) 4.187 2.371 ( -2.445 -0.000 -3.209) 4.035 2.468 ( 1.659 0.000 -1.449) 2.203 2.525 ( 2.515 0.000 -1.522) 2.940 2.549 ( 0.370 0.000 2.487) 2.515 2.593 ( 1.082 0.000 -2.703) 2.912 2.641 ( 1.154 0.000 -0.202) 1.171 2.708 ( 5.573 0.000 1.373) 5.740 2.716 ( 2.927 0.000 -2.663) 3.957 2.725 ( 1.997 0.000 0.916) 2.198 2.752 ( 2.963 0.000 0.731) 3.052 2.801 ( 0.882 0.000 0.460) 0.995 2.826 ( 0.521 0.000 -0.026) 0.522 2.829 ( 1.286 0.000 0.256) 1.311 3.083 ( -0.821 -0.000 -2.905) 3.018 3.107 ( 3.289 0.000 3.712) 4.960 3.256 ( 0.065 0.000 -2.239) 2.240 3.274 ( -1.931 -0.000 3.178) 3.719 3.617 ( -7.334 -0.000 -0.686) 7.366 3.628 ( -5.974 -0.000 0.213) 5.978 3.664 ( -2.695 -0.000 -2.073) 3.400 3.672 ( -3.031 -0.000 1.617) 3.435 4.125 ( 6.401 0.000 0.278) 6.407 4.177 ( 3.077 0.000 3.557) 4.703 4.518 ( -2.076 -0.000 -5.207) 5.605 4.564 ( -8.235 -0.000 1.165) 8.317 7.778 ( -2.915 -0.000 -2.523) 3.856 7.794 ( -0.410 -0.000 -1.585) 1.637 7.804 ( 0.207 0.000 3.567) 3.573 7.845 ( -1.118 -0.000 1.054) 1.537 8.022 ( 3.764 0.000 1.055) 3.909 8.118 ( 2.383 0.000 -0.807) 2.516 8.140 ( 0.985 0.000 -1.034) 1.428 8.160 ( 0.923 0.000 0.944) 1.320 8.239 ( -0.781 -0.000 1.317) 1.531 8.307 ( 0.076 0.000 -2.499) 2.501 8.371 ( -1.946 -0.000 -0.818) 2.111 8.408 ( -0.398 -0.000 0.656) 0.767 8.484 ( -0.279 -0.000 -0.722) 0.774 8.487 ( -2.664 -0.000 1.253) 2.944 8.569 ( 3.621 0.000 1.272) 3.838 8.606 ( 1.783 0.000 -0.184) 1.793 8.623 ( 2.142 0.000 -0.817) 2.293 8.741 ( -0.741 -0.000 0.143) 0.755 8.978 ( 0.016 0.000 -0.809) 0.810 9.042 ( 2.837 0.000 -2.194) 3.586 9.081 ( 2.923 0.000 2.508) 3.851 9.162 ( 0.866 0.000 -0.651) 1.083 9.221 ( 4.243 0.000 1.387) 4.464 9.408 ( 4.967 0.000 5.227) 7.210 9.459 ( 3.227 0.000 -2.790) 4.266 9.605 ( 2.405 0.000 -4.550) 5.147 9.714 ( -2.442 -0.000 4.468) 5.092 9.719 ( -3.129 -0.000 -3.942) 5.033 9.830 ( 0.675 0.000 -3.701) 3.762 9.875 ( -1.796 -0.000 1.947) 2.649 10.040 ( 0.029 0.000 -0.295) 0.297 10.050 ( -0.440 -0.000 2.535) 2.573 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 4.098 -1.151 1.201) 4.423 0.600 ( 0.500 1.939 0.355) 2.033 0.684 ( 1.602 -1.909 -0.589) 2.560 0.705 ( 1.927 0.620 0.177) 2.032 0.727 ( 2.146 0.323 0.001) 2.170 0.777 ( 0.979 0.058 -0.488) 1.095 0.814 ( 2.158 0.597 -0.587) 2.315 0.891 ( 1.641 0.432 1.719) 2.415 0.912 ( 3.560 0.752 0.153) 3.642 0.932 ( 3.420 1.816 -0.297) 3.884 0.945 ( 3.361 2.171 -1.254) 4.193 1.020 ( 1.852 -2.142 0.054) 2.832 1.075 ( 1.594 3.520 -1.165) 4.036 1.091 ( 0.399 -0.038 1.621) 1.670 1.124 ( 0.273 -0.168 -2.014) 2.039 1.144 ( -0.170 0.203 -1.208) 1.237 1.164 ( 1.878 1.463 -1.115) 2.629 1.192 ( -0.517 0.905 0.805) 1.317 1.221 ( -2.485 0.298 -0.356) 2.528 1.266 ( -0.200 -0.678 -0.623) 0.943 1.274 ( 0.722 0.591 1.673) 1.916 1.305 ( 3.042 -0.425 -0.585) 3.127 1.323 ( -1.470 -0.561 0.360) 1.614 1.373 ( 0.019 -0.769 0.340) 0.841 1.417 ( -1.529 -4.252 -0.944) 4.616 1.481 ( -0.564 -0.910 1.215) 1.619 1.598 ( 1.566 0.566 -1.707) 2.385 1.641 ( -3.406 2.587 0.379) 4.294 1.671 ( 3.050 2.385 0.942) 3.984 1.742 ( 1.039 2.630 -0.583) 2.887 1.786 ( -2.495 1.479 -1.812) 3.420 1.831 ( 0.093 0.580 1.841) 1.932 1.943 ( 6.189 7.053 0.304) 9.389 2.019 ( 4.345 3.409 -0.545) 5.549 2.121 ( 0.370 -2.392 0.848) 2.565 2.176 ( 4.491 -0.257 1.860) 4.868 2.219 ( 6.215 0.339 2.149) 6.585 2.270 ( 1.116 2.050 -0.536) 2.395 2.301 ( -2.504 0.710 -2.643) 3.709 2.413 ( 2.225 -2.946 2.364) 4.384 2.477 ( -0.165 0.093 -0.827) 0.849 2.527 ( 0.728 1.306 1.805) 2.344 2.568 ( 0.450 0.990 -2.579) 2.799 2.609 ( 2.201 -1.278 -2.218) 3.376 2.624 ( 0.620 1.504 -0.056) 1.627 2.691 ( -0.430 3.775 1.293) 4.013 2.745 ( 2.232 0.120 -2.322) 3.223 2.767 ( 2.938 -0.297 0.661) 3.026 2.822 ( 1.313 -1.505 2.593) 3.273 2.838 ( 2.149 0.775 -0.736) 2.401 2.853 ( 3.774 -1.414 -0.939) 4.138 2.885 ( 4.230 -1.267 0.422) 4.435 3.084 ( 2.689 0.984 -2.506) 3.805 3.157 ( 0.576 1.663 3.102) 3.566 3.257 ( -0.885 -1.195 1.442) 2.071 3.275 ( 1.238 -2.798 -1.065) 3.240 3.490 ( -7.845 0.020 0.721) 7.879 3.524 ( -6.449 0.114 -0.586) 6.477 3.642 ( -2.524 -1.714 -1.054) 3.228 3.672 ( -1.829 -1.997 0.844) 2.836 4.185 ( 0.854 0.362 -0.465) 1.037 4.218 ( 1.768 -0.359 1.735) 2.503 4.471 ( -3.111 -0.357 -0.115) 3.133 4.491 ( -3.189 -0.996 -1.158) 3.536 7.741 ( -1.827 0.025 -1.384) 2.292 7.781 ( -0.931 0.053 -0.858) 1.267 7.818 ( 0.183 -0.664 1.359) 1.524 7.840 ( -1.185 -1.442 0.839) 2.047 8.063 ( 1.992 0.031 1.569) 2.536 8.132 ( 1.101 0.554 -2.032) 2.377 8.143 ( 3.039 2.863 0.172) 4.179 8.201 ( 2.596 -0.284 0.392) 2.641 8.240 ( -0.068 -1.184 1.602) 1.994 8.309 ( 0.131 -0.835 -1.588) 1.799 8.335 ( -1.435 1.439 -0.340) 2.060 8.402 ( -1.415 -0.486 0.230) 1.513 8.448 ( -2.536 0.691 0.165) 2.633 8.494 ( 0.507 -1.763 -0.437) 1.886 8.583 ( 0.317 2.018 1.173) 2.356 8.614 ( 1.445 0.473 -0.737) 1.690 8.681 ( 2.002 -2.772 -0.036) 3.419 8.735 ( 0.106 1.165 -0.150) 1.179 8.934 ( -0.132 4.705 -0.529) 4.736 9.024 ( 0.097 4.477 0.159) 4.481 9.162 ( 2.043 -0.963 0.986) 2.464 9.172 ( 2.622 -1.561 -0.435) 3.082 9.282 ( 4.832 0.344 1.482) 5.065 9.461 ( 4.626 1.964 -0.275) 5.033 9.524 ( 1.187 -1.136 -0.652) 1.768 9.576 ( 3.675 3.561 -1.734) 5.403 9.659 ( -2.236 0.501 -0.676) 2.389 9.758 ( -1.905 -4.182 2.641) 5.300 9.830 ( -0.351 -0.072 -3.346) 3.365 9.855 ( -1.673 -1.351 1.065) 2.400 10.018 ( -1.571 0.876 -0.918) 2.019 10.055 ( -0.899 -0.324 1.980) 2.199 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.606 4.902 -1.230) 5.090 0.618 ( 2.320 0.662 0.661) 2.502 0.719 ( 0.589 -0.842 -0.406) 1.105 0.725 ( 1.324 -0.641 -0.180) 1.482 0.737 ( 0.907 1.069 0.183) 1.414 0.781 ( 0.136 0.368 -0.026) 0.393 0.829 ( 1.255 0.462 -0.676) 1.498 0.886 ( 0.668 3.223 0.115) 3.293 0.899 ( 0.552 3.379 -0.160) 3.428 0.961 ( 2.237 2.789 1.498) 3.876 0.961 ( 2.699 0.367 0.178) 2.730 1.002 ( 0.069 4.989 -0.523) 5.017 1.056 ( -1.368 1.611 0.713) 2.230 1.067 ( -1.286 1.104 -0.845) 1.894 1.124 ( 1.070 -0.294 -0.483) 1.210 1.148 ( 2.735 0.218 0.344) 2.765 1.177 ( -1.113 0.551 -0.221) 1.261 1.183 ( 1.394 0.021 -0.483) 1.475 1.234 ( 1.656 -1.677 -0.830) 2.499 1.244 ( -1.882 0.719 -2.424) 3.152 1.275 ( 0.243 0.768 2.674) 2.792 1.301 ( -0.983 0.715 -0.526) 1.325 1.365 ( 1.101 -1.100 -0.120) 1.561 1.385 ( 1.459 -1.733 -1.856) 2.929 1.445 ( -1.737 -0.316 0.017) 1.765 1.479 ( -3.200 -3.049 1.762) 4.758 1.560 ( -0.671 2.857 0.533) 2.983 1.626 ( 2.039 -0.216 1.870) 2.774 1.644 ( 0.268 4.530 -2.364) 5.117 1.718 ( 2.139 1.422 -0.794) 2.688 1.763 ( -0.846 -0.395 -0.027) 0.934 1.837 ( 0.531 -0.501 1.409) 1.587 1.944 ( 6.052 5.661 0.459) 8.300 2.023 ( 5.684 6.150 -1.087) 8.445 2.139 ( -1.370 1.012 1.942) 2.583 2.155 ( 0.671 7.362 0.182) 7.395 2.218 ( -0.574 2.168 -0.361) 2.271 2.265 ( 0.578 2.814 -0.287) 2.887 2.283 ( -2.663 -2.796 -0.664) 3.918 2.358 ( -5.636 4.509 0.916) 7.275 2.493 ( 3.289 1.145 0.534) 3.523 2.538 ( 1.310 0.333 0.381) 1.404 2.566 ( 1.375 0.685 -0.127) 1.541 2.605 ( -0.350 2.971 -0.459) 3.027 2.628 ( -0.203 2.273 -0.130) 2.286 2.659 ( -0.285 -1.676 -0.767) 1.865 2.752 ( 1.348 1.392 -1.751) 2.612 2.794 ( 0.554 0.440 0.289) 0.764 2.838 ( 1.215 2.267 -0.188) 2.578 2.860 ( 2.439 0.420 1.181) 2.742 2.918 ( 3.484 -1.713 -0.747) 3.954 2.950 ( 4.262 0.979 -0.460) 4.397 3.064 ( -2.475 2.889 0.844) 3.896 3.078 ( -4.002 3.071 -0.100) 5.046 3.247 ( -2.424 0.640 -0.062) 2.508 3.341 ( 2.338 -0.700 0.735) 2.548 3.503 ( 0.809 -8.103 0.640) 8.169 3.507 ( -0.665 -6.462 -0.427) 6.510 3.640 ( -2.146 -2.906 -0.174) 3.616 3.674 ( -1.859 -1.979 0.124) 2.718 4.126 ( -3.124 4.841 -0.416) 5.777 4.221 ( -0.574 1.330 0.293) 1.478 4.476 ( -1.192 -1.391 -0.658) 1.946 4.497 ( 0.559 -4.838 0.869) 4.947 7.725 ( -0.820 -0.417 -0.277) 0.961 7.771 ( -0.521 -0.668 -0.659) 1.074 7.833 ( 0.448 -0.871 0.542) 1.119 7.857 ( -0.746 -2.522 0.179) 2.636 8.083 ( 0.936 0.266 0.830) 1.279 8.111 ( 0.177 2.688 -0.597) 2.759 8.159 ( 4.097 2.275 -0.235) 4.692 8.219 ( -0.038 -0.662 1.507) 1.647 8.264 ( -1.745 0.617 1.523) 2.396 8.293 ( 1.593 0.453 -3.006) 3.432 8.339 ( 0.511 -1.547 0.005) 1.629 8.393 ( -0.847 -0.919 0.451) 1.329 8.416 ( -1.389 -0.321 -0.959) 1.718 8.526 ( 0.211 -0.222 0.846) 0.899 8.562 ( -0.480 -0.369 0.574) 0.834 8.607 ( 0.198 2.209 -0.391) 2.252 8.699 ( -0.609 3.523 -0.512) 3.612 8.737 ( 1.153 -2.758 -0.255) 3.000 8.867 ( 0.155 5.053 -0.074) 5.056 8.949 ( -0.808 5.827 0.230) 5.887 9.159 ( 0.176 1.140 -0.004) 1.153 9.240 ( 1.946 -1.271 0.737) 2.438 9.329 ( 4.250 4.622 1.677) 6.499 9.462 ( -1.156 1.780 -1.914) 2.858 9.519 ( 6.047 0.751 -2.363) 6.536 9.625 ( 0.144 3.070 -0.048) 3.074 9.636 ( 0.861 -3.105 1.664) 3.626 9.744 ( -6.199 -1.180 1.173) 6.418 9.838 ( 2.735 -0.864 1.111) 3.076 9.879 ( 0.068 -2.693 -1.892) 3.292 9.976 ( -2.819 0.429 -1.693) 3.316 10.041 ( -1.316 0.701 1.759) 2.306 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -0.000 7.066 -0.000) 7.066 0.608 ( -0.000 3.412 -0.000) 3.412 0.731 ( -0.000 0.025 -0.000) 0.025 0.733 ( -0.000 0.500 -0.000) 0.500 0.734 ( -0.000 0.340 -0.000) 0.340 0.774 ( -0.000 0.700 -0.000) 0.700 0.827 ( -0.000 0.912 -0.000) 0.912 0.836 ( -0.000 3.802 -0.000) 3.802 0.861 ( -0.000 3.535 -0.000) 3.535 0.904 ( -0.000 6.047 -0.000) 6.047 0.939 ( -0.000 5.672 -0.000) 5.672 0.974 ( -0.000 4.575 -0.000) 4.575 1.006 ( 0.000 -1.775 0.000) 1.775 1.072 ( 0.000 -0.841 0.000) 0.841 1.124 ( -0.000 5.659 -0.000) 5.659 1.150 ( -0.000 1.575 -0.000) 1.575 1.162 ( -0.000 0.137 -0.000) 0.137 1.180 ( -0.000 1.333 -0.000) 1.333 1.222 ( 0.000 -1.254 0.000) 1.254 1.263 ( 0.000 -0.408 0.000) 0.408 1.276 ( -0.000 0.217 -0.000) 0.217 1.280 ( 0.000 -0.183 0.000) 0.183 1.372 ( -0.000 4.791 -0.000) 4.791 1.389 ( 0.000 -1.270 0.000) 1.270 1.424 ( 0.000 -1.333 0.000) 1.333 1.506 ( 0.000 -2.934 0.000) 2.934 1.561 ( 0.000 -1.259 0.000) 1.259 1.571 ( -0.000 3.892 -0.000) 3.892 1.668 ( 0.000 -0.539 0.000) 0.539 1.729 ( 0.000 -0.629 0.000) 0.629 1.755 ( -0.000 1.785 -0.000) 1.785 1.857 ( 0.000 -0.906 0.000) 0.906 1.933 ( -0.000 4.602 -0.000) 4.602 1.941 ( -0.000 12.694 -0.000) 12.694 2.044 ( -0.000 8.301 -0.000) 8.301 2.056 ( -0.000 2.630 -0.000) 2.630 2.202 ( -0.000 1.258 -0.000) 1.258 2.254 ( -0.000 1.623 -0.000) 1.623 2.255 ( -0.000 2.226 -0.000) 2.226 2.286 ( 0.000 -1.526 0.000) 1.526 2.488 ( -0.000 4.202 -0.000) 4.202 2.537 ( 0.000 -0.474 0.000) 0.474 2.539 ( -0.000 4.855 -0.000) 4.855 2.590 ( 0.000 -1.375 0.000) 1.375 2.608 ( -0.000 2.449 -0.000) 2.449 2.644 ( -0.000 1.907 -0.000) 1.907 2.734 ( -0.000 2.642 -0.000) 2.642 2.776 ( -0.000 2.245 -0.000) 2.245 2.817 ( -0.000 2.986 -0.000) 2.986 2.858 ( -0.000 1.360 -0.000) 1.360 2.921 ( -0.000 4.070 -0.000) 4.070 2.992 ( -0.000 3.655 -0.000) 3.655 2.994 ( 0.000 -3.553 0.000) 3.553 3.059 ( 0.000 -3.820 0.000) 3.820 3.222 ( 0.000 -0.021 0.000) 0.021 3.349 ( -0.000 0.715 -0.000) 0.715 3.625 ( 0.000 -8.946 0.000) 8.946 3.644 ( 0.000 -9.089 0.000) 9.089 3.651 ( 0.000 -1.368 0.000) 1.368 3.685 ( 0.000 -2.220 0.000) 2.220 4.013 ( -0.000 7.776 -0.000) 7.776 4.186 ( -0.000 2.832 -0.000) 2.832 4.488 ( 0.000 -1.576 0.000) 1.576 4.584 ( 0.000 -6.836 0.000) 6.836 7.725 ( 0.000 -0.534 0.000) 0.534 7.785 ( 0.000 -1.830 0.000) 1.830 7.854 ( 0.000 -1.181 0.000) 1.181 7.881 ( 0.000 -1.956 0.000) 1.956 8.058 ( -0.000 3.949 -0.000) 3.949 8.101 ( 0.000 -0.620 0.000) 0.620 8.175 ( -0.000 3.433 -0.000) 3.433 8.198 ( -0.000 1.441 -0.000) 1.441 8.243 ( 0.000 -1.916 0.000) 1.916 8.311 ( 0.000 -0.076 0.000) 0.076 8.358 ( 0.000 -1.394 0.000) 1.394 8.408 ( 0.000 -0.824 0.000) 0.824 8.422 ( 0.000 -2.102 0.000) 2.102 8.503 ( -0.000 1.554 -0.000) 1.554 8.566 ( -0.000 3.502 -0.000) 3.502 8.589 ( 0.000 -1.900 0.000) 1.900 8.632 ( -0.000 5.539 -0.000) 5.539 8.792 ( 0.000 -4.345 0.000) 4.345 8.807 ( -0.000 4.239 -0.000) 4.239 8.864 ( -0.000 5.272 -0.000) 5.272 9.140 ( -0.000 2.168 -0.000) 2.168 9.243 ( -0.000 6.060 -0.000) 6.060 9.281 ( -0.000 1.181 -0.000) 1.181 9.435 ( -0.000 2.139 -0.000) 2.139 9.545 ( -0.000 6.111 -0.000) 6.111 9.638 ( -0.000 1.907 -0.000) 1.907 9.642 ( 0.000 -4.673 0.000) 4.673 9.713 ( 0.000 -3.897 0.000) 3.897 9.890 ( 0.000 -0.918 0.000) 0.918 9.905 ( 0.000 -1.799 0.000) 1.799 9.940 ( -0.000 0.233 -0.000) 0.233 10.020 ( -0.000 0.817 -0.000) 0.817 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 3.591 0.000 0.870) 3.695 0.630 ( 0.811 0.000 0.549) 0.979 0.684 ( 0.926 0.000 -0.585) 1.096 0.735 ( 1.133 0.000 0.186) 1.148 0.753 ( 1.826 0.000 -0.000) 1.826 0.786 ( 0.475 0.000 -0.276) 0.549 0.831 ( 0.732 0.000 -0.921) 1.176 0.914 ( 0.769 0.000 2.528) 2.642 0.943 ( 1.111 0.000 -1.396) 1.784 0.973 ( -2.115 -0.000 -2.602) 3.353 1.002 ( 4.113 0.000 0.012) 4.113 1.019 ( 1.948 0.000 0.766) 2.093 1.112 ( 1.810 0.000 1.418) 2.299 1.120 ( -1.262 -0.000 -2.217) 2.552 1.137 ( 1.461 0.000 -2.849) 3.202 1.137 ( 2.228 0.000 1.833) 2.885 1.186 ( 0.035 0.000 -0.169) 0.173 1.193 ( -0.390 -0.000 1.130) 1.195 1.210 ( -1.973 -0.000 2.417) 3.120 1.247 ( 1.571 0.000 -3.072) 3.450 1.294 ( -1.204 -0.000 0.428) 1.278 1.298 ( -0.118 -0.000 -0.595) 0.607 1.328 ( 1.297 0.000 -0.012) 1.297 1.356 ( -0.196 -0.000 0.206) 0.284 1.382 ( -0.187 -0.000 -0.242) 0.306 1.463 ( -1.513 -0.000 1.054) 1.844 1.616 ( 1.592 0.000 -0.944) 1.851 1.624 ( -1.937 -0.000 0.640) 2.040 1.701 ( 0.087 0.000 1.437) 1.439 1.727 ( -2.868 -0.000 -0.425) 2.900 1.800 ( -0.097 -0.000 0.669) 0.676 1.820 ( -0.753 -0.000 -0.876) 1.155 2.021 ( 1.669 0.000 0.318) 1.699 2.119 ( 1.312 0.000 1.379) 1.904 2.129 ( 2.989 0.000 -1.262) 3.245 2.206 ( 4.638 0.000 -0.177) 4.642 2.254 ( -1.933 -0.000 -1.461) 2.423 2.324 ( 4.180 0.000 2.431) 4.836 2.333 ( 1.323 0.000 -0.987) 1.650 2.431 ( 1.619 0.000 1.567) 2.253 2.468 ( -0.470 -0.000 -0.002) 0.470 2.552 ( 1.525 0.000 -0.775) 1.711 2.585 ( 0.705 0.000 0.629) 0.945 2.590 ( 1.101 0.000 -2.867) 3.071 2.650 ( 0.395 0.000 -0.198) 0.442 2.682 ( -4.681 -0.000 0.836) 4.755 2.747 ( 1.272 0.000 -0.516) 1.373 2.810 ( 0.755 0.000 1.626) 1.792 2.859 ( 1.419 0.000 -0.364) 1.465 2.875 ( 5.462 0.000 -0.548) 5.489 2.923 ( 6.092 0.000 -1.961) 6.400 2.925 ( 2.858 0.000 2.561) 3.838 3.163 ( 7.123 0.000 -1.903) 7.373 3.224 ( -3.007 -0.000 1.737) 3.472 3.224 ( 2.687 0.000 1.695) 3.177 3.231 ( -0.463 -0.000 -2.155) 2.204 3.367 ( -9.181 -0.000 1.200) 9.259 3.422 ( -6.401 -0.000 -0.197) 6.404 3.600 ( -2.281 -0.000 -1.157) 2.558 3.640 ( -1.019 -0.000 0.995) 1.424 4.190 ( -0.968 -0.000 -1.274) 1.600 4.234 ( 0.506 0.000 1.620) 1.697 4.434 ( -1.382 -0.000 1.525) 2.058 4.455 ( -0.988 -0.000 -1.897) 2.139 7.721 ( -0.853 -0.000 -0.608) 1.047 7.767 ( -0.820 -0.000 -0.139) 0.832 7.814 ( -0.991 -0.000 -0.237) 1.019 7.818 ( 0.262 0.000 0.672) 0.721 8.082 ( 0.682 0.000 1.015) 1.223 8.148 ( 1.139 0.000 -0.665) 1.319 8.186 ( 0.640 0.000 -2.404) 2.487 8.237 ( 1.151 0.000 2.837) 3.062 8.249 ( 2.940 0.000 1.965) 3.536 8.300 ( 0.521 0.000 -2.265) 2.324 8.332 ( -0.949 -0.000 -0.034) 0.949 8.365 ( -2.849 -0.000 0.331) 2.869 8.446 ( -0.322 -0.000 0.414) 0.525 8.473 ( 0.001 0.000 -0.924) 0.924 8.590 ( -1.354 -0.000 0.238) 1.375 8.634 ( 1.147 0.000 0.075) 1.150 8.692 ( 1.968 0.000 0.105) 1.971 8.747 ( 0.135 0.000 -0.591) 0.607 8.962 ( -0.445 -0.000 -0.254) 0.513 9.057 ( -0.045 -0.000 0.037) 0.058 9.174 ( 0.217 0.000 -0.369) 0.428 9.207 ( 3.764 0.000 1.333) 3.993 9.343 ( 4.243 0.000 1.921) 4.657 9.512 ( 0.445 0.000 0.586) 0.736 9.520 ( 0.046 0.000 -3.741) 3.742 9.623 ( -0.792 -0.000 -3.075) 3.175 9.675 ( 3.801 0.000 -0.580) 3.845 9.715 ( 0.299 0.000 4.175) 4.186 9.806 ( -3.380 -0.000 2.744) 4.353 9.841 ( 2.170 0.000 -3.187) 3.856 9.981 ( -3.990 -0.000 -0.426) 4.012 10.055 ( 0.007 0.000 0.886) 0.886 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.000 3.685 -0.000) 3.685 0.645 ( -0.000 0.231 -0.000) 0.231 0.702 ( 0.000 -1.578 0.000) 1.578 0.737 ( -0.000 0.570 -0.000) 0.570 0.758 ( -0.000 1.134 -0.000) 1.134 0.787 ( -0.000 0.256 -0.000) 0.256 0.837 ( 0.000 -0.215 0.000) 0.215 0.923 ( -0.000 1.229 -0.000) 1.229 0.927 ( -0.000 1.475 -0.000) 1.475 0.954 ( 0.000 -0.607 0.000) 0.607 1.028 ( 0.000 -0.898 0.000) 0.898 1.055 ( -0.000 3.607 -0.000) 3.607 1.062 ( -0.000 1.023 -0.000) 1.023 1.099 ( -0.000 5.003 -0.000) 5.003 1.126 ( -0.000 0.341 -0.000) 0.341 1.180 ( 0.000 -0.386 0.000) 0.386 1.182 ( 0.000 -0.454 0.000) 0.454 1.184 ( -0.000 0.157 -0.000) 0.157 1.209 ( 0.000 -1.133 0.000) 1.133 1.252 ( -0.000 1.640 -0.000) 1.640 1.284 ( 0.000 -0.578 0.000) 0.578 1.298 ( -0.000 0.249 -0.000) 0.249 1.347 ( 0.000 -1.725 0.000) 1.725 1.380 ( 0.000 -0.620 0.000) 0.620 1.391 ( 0.000 -4.105 0.000) 4.105 1.452 ( -0.000 0.239 -0.000) 0.239 1.586 ( -0.000 2.631 -0.000) 2.631 1.648 ( 0.000 -1.314 0.000) 1.314 1.670 ( -0.000 2.304 -0.000) 2.304 1.732 ( 0.000 -1.412 0.000) 1.412 1.762 ( -0.000 2.829 -0.000) 2.829 1.832 ( 0.000 -0.910 0.000) 0.910 2.026 ( -0.000 1.374 -0.000) 1.374 2.115 ( -0.000 1.642 -0.000) 1.642 2.183 ( 0.000 -3.996 0.000) 3.996 2.191 ( -0.000 4.256 -0.000) 4.256 2.236 ( -0.000 2.332 -0.000) 2.332 2.290 ( -0.000 6.457 -0.000) 6.457 2.353 ( -0.000 3.552 -0.000) 3.552 2.365 ( -0.000 5.503 -0.000) 5.503 2.506 ( 0.000 -3.905 0.000) 3.905 2.551 ( -0.000 1.855 -0.000) 1.855 2.588 ( -0.000 2.687 -0.000) 2.687 2.623 ( 0.000 -2.477 0.000) 2.477 2.633 ( 0.000 -1.194 0.000) 1.194 2.648 ( -0.000 1.591 -0.000) 1.591 2.759 ( 0.000 -0.332 0.000) 0.332 2.811 ( -0.000 0.843 -0.000) 0.843 2.863 ( -0.000 0.803 -0.000) 0.803 2.903 ( -0.000 1.361 -0.000) 1.361 2.940 ( -0.000 0.349 -0.000) 0.349 2.991 ( 0.000 -1.819 0.000) 1.819 3.100 ( -0.000 8.498 -0.000) 8.498 3.128 ( -0.000 7.110 -0.000) 7.110 3.239 ( -0.000 0.798 -0.000) 0.798 3.364 ( 0.000 -10.281 0.000) 10.281 3.370 ( -0.000 0.554 -0.000) 0.554 3.383 ( 0.000 -10.136 0.000) 10.136 3.595 ( 0.000 -1.923 0.000) 1.923 3.641 ( 0.000 -0.950 0.000) 0.950 4.158 ( -0.000 2.920 -0.000) 2.920 4.234 ( -0.000 0.797 -0.000) 0.797 4.447 ( 0.000 -2.578 0.000) 2.578 4.453 ( 0.000 -1.145 0.000) 1.145 7.716 ( 0.000 -0.158 0.000) 0.158 7.761 ( 0.000 -0.047 0.000) 0.047 7.821 ( 0.000 -1.916 0.000) 1.916 7.826 ( 0.000 -0.682 0.000) 0.682 8.089 ( 0.000 -0.132 0.000) 0.132 8.145 ( -0.000 1.818 -0.000) 1.818 8.188 ( 0.000 -0.771 0.000) 0.771 8.243 ( -0.000 1.643 -0.000) 1.643 8.260 ( -0.000 1.423 -0.000) 1.423 8.311 ( 0.000 -0.274 0.000) 0.274 8.320 ( 0.000 -0.573 0.000) 0.573 8.361 ( 0.000 -2.240 0.000) 2.240 8.419 ( -0.000 2.057 -0.000) 2.057 8.506 ( 0.000 -3.135 0.000) 3.135 8.567 ( -0.000 1.659 -0.000) 1.659 8.633 ( -0.000 1.292 -0.000) 1.292 8.716 ( 0.000 -1.524 0.000) 1.524 8.733 ( -0.000 1.973 -0.000) 1.973 8.930 ( -0.000 3.946 -0.000) 3.946 9.022 ( -0.000 4.907 -0.000) 4.907 9.171 ( -0.000 0.576 -0.000) 0.576 9.241 ( 0.000 -0.837 0.000) 0.837 9.408 ( 0.000 -2.998 0.000) 2.998 9.461 ( -0.000 5.491 -0.000) 5.491 9.533 ( 0.000 -2.690 0.000) 2.690 9.627 ( 0.000 -0.700 0.000) 0.700 9.687 ( -0.000 2.314 -0.000) 2.314 9.695 ( -0.000 2.655 -0.000) 2.655 9.823 ( 0.000 -4.089 0.000) 4.089 9.867 ( 0.000 -0.530 0.000) 0.530 9.941 ( 0.000 -0.043 0.000) 0.043 10.050 ( -0.000 0.849 -0.000) 0.849 ======================= Grid point 49 (17/44) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.502 0.000 11.867) 11.877 0.321 ( 1.050 0.000 11.483) 11.531 0.543 ( 1.206 0.000 -3.298) 3.511 0.567 ( 0.791 0.000 16.610) 16.629 0.576 ( -4.822 -0.000 -3.331) 5.861 0.705 ( 1.478 0.000 -1.082) 1.832 0.734 ( -0.223 -0.000 0.592) 0.632 0.753 ( -0.089 -0.000 0.028) 0.094 0.771 ( -1.086 -0.000 0.177) 1.100 0.778 ( 1.128 0.000 -0.598) 1.277 0.804 ( -0.326 -0.000 0.241) 0.405 0.845 ( -0.421 -0.000 -1.500) 1.558 0.905 ( -1.328 -0.000 6.552) 6.685 0.938 ( 0.960 0.000 0.618) 1.142 0.952 ( 1.399 0.000 -1.527) 2.070 1.055 ( 0.390 0.000 1.640) 1.686 1.103 ( 1.018 0.000 -1.150) 1.535 1.208 ( -0.407 -0.000 0.764) 0.865 1.213 ( -0.913 -0.000 2.017) 2.214 1.244 ( 0.035 0.000 0.601) 0.602 1.254 ( 0.648 0.000 -1.505) 1.638 1.276 ( -1.491 -0.000 -10.611) 10.715 1.355 ( 0.878 0.000 -0.994) 1.326 1.362 ( -2.390 -0.000 -10.141) 10.419 1.425 ( -0.362 -0.000 0.400) 0.539 1.460 ( 0.769 0.000 -1.782) 1.941 1.473 ( 1.143 0.000 1.144) 1.617 1.496 ( -0.286 -0.000 -0.569) 0.637 1.533 ( 2.845 0.000 1.473) 3.204 1.559 ( -3.870 -0.000 -1.171) 4.044 1.635 ( 0.590 0.000 1.318) 1.444 1.664 ( 0.435 0.000 -1.095) 1.178 1.774 ( 0.286 0.000 1.099) 1.135 1.805 ( 0.409 0.000 -1.355) 1.415 2.028 ( -0.937 -0.000 6.480) 6.548 2.089 ( 1.500 0.000 -0.210) 1.514 2.239 ( -3.081 -0.000 1.797) 3.566 2.294 ( 4.789 0.000 -2.804) 5.549 2.356 ( -2.037 -0.000 1.254) 2.392 2.357 ( -1.885 -0.000 1.696) 2.536 2.417 ( -3.605 -0.000 0.709) 3.674 2.427 ( -1.675 -0.000 2.892) 3.342 2.444 ( 2.390 0.000 -1.138) 2.647 2.488 ( 10.584 0.000 -2.868) 10.966 2.535 ( -0.830 -0.000 0.727) 1.103 2.548 ( -0.114 -0.000 -0.712) 0.722 2.571 ( 2.838 0.000 0.865) 2.967 2.623 ( -6.931 -0.000 -1.755) 7.150 2.690 ( 0.303 0.000 2.710) 2.727 2.751 ( -0.144 -0.000 -2.418) 2.422 2.777 ( 2.801 0.000 2.645) 3.852 2.862 ( -2.103 -0.000 -4.126) 4.632 3.204 ( 3.546 0.000 0.449) 3.575 3.222 ( -2.994 -0.000 -0.953) 3.142 3.299 ( -1.757 -0.000 2.036) 2.689 3.344 ( 3.007 0.000 -1.472) 3.348 3.656 ( 0.817 0.000 0.570) 0.996 3.667 ( -0.047 -0.000 -0.229) 0.234 3.694 ( -1.319 -0.000 1.168) 1.761 3.715 ( 3.341 0.000 -0.522) 3.381 3.900 ( 0.239 0.000 0.490) 0.546 3.916 ( -0.319 -0.000 -0.847) 0.905 4.859 ( 1.818 0.000 0.881) 2.020 4.884 ( -10.307 -0.000 -1.055) 10.361 7.768 ( 0.933 0.000 2.391) 2.566 7.788 ( -0.634 -0.000 2.522) 2.600 7.833 ( 1.998 0.000 -2.712) 3.368 7.847 ( 0.302 0.000 -2.222) 2.242 7.918 ( -0.654 -0.000 0.578) 0.873 7.949 ( 0.233 0.000 -2.188) 2.201 8.172 ( -1.787 -0.000 1.651) 2.433 8.211 ( 1.171 0.000 -1.453) 1.866 8.321 ( 6.144 0.000 2.745) 6.729 8.372 ( -1.455 -0.000 -1.522) 2.106 8.404 ( 1.576 0.000 0.918) 1.823 8.432 ( -2.434 -0.000 -1.243) 2.733 8.461 ( -0.646 -0.000 1.207) 1.369 8.473 ( 1.271 0.000 0.957) 1.591 8.490 ( 1.147 0.000 -0.870) 1.440 8.516 ( -6.655 -0.000 -2.669) 7.170 8.707 ( 3.442 0.000 1.892) 3.927 8.738 ( -4.129 -0.000 -1.350) 4.344 8.814 ( 1.319 0.000 1.170) 1.763 8.820 ( 4.993 0.000 0.672) 5.038 8.911 ( -1.027 -0.000 3.432) 3.583 9.006 ( 2.853 0.000 -3.740) 4.704 9.198 ( 0.447 0.000 0.306) 0.541 9.217 ( -0.031 -0.000 -1.426) 1.426 9.314 ( -2.066 -0.000 1.106) 2.343 9.338 ( 0.303 0.000 -0.829) 0.882 9.850 ( -0.045 -0.000 1.542) 1.542 9.861 ( -1.612 -0.000 0.710) 1.761 9.875 ( 1.302 0.000 -0.412) 1.366 9.888 ( 0.125 0.000 -1.549) 1.554 10.105 ( 2.033 0.000 1.403) 2.471 10.137 ( -4.372 -0.000 -1.168) 4.525 ======================= Grid point 50 (18/44) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 1.972 -4.105 7.851) 9.076 0.437 ( 2.113 -4.254 9.151) 10.310 0.560 ( 4.149 -0.966 0.451) 4.284 0.585 ( 3.071 -4.049 -6.269) 8.070 0.647 ( 0.161 -2.892 2.763) 4.003 0.727 ( -2.215 -1.187 0.090) 2.514 0.730 ( -0.025 -1.312 -0.226) 1.332 0.761 ( 0.461 -0.599 0.645) 0.994 0.770 ( 0.530 -0.279 -0.036) 0.600 0.805 ( 1.617 0.284 -1.095) 1.974 0.809 ( 1.293 -1.301 2.784) 3.334 0.852 ( 1.195 -1.690 -0.993) 2.295 0.951 ( 3.103 -0.609 -0.740) 3.248 0.968 ( 4.229 -0.613 4.711) 6.360 1.007 ( 2.599 -2.633 2.797) 4.638 1.091 ( 0.602 -1.610 -0.538) 1.801 1.150 ( -0.514 0.632 -2.219) 2.364 1.188 ( -0.553 0.299 2.737) 2.808 1.204 ( 0.855 -1.963 0.877) 2.314 1.253 ( 2.017 0.405 -0.876) 2.236 1.272 ( 0.674 -1.164 2.132) 2.521 1.279 ( 0.609 -4.000 -6.680) 7.810 1.311 ( -1.238 -0.650 -9.206) 9.311 1.359 ( -0.267 0.081 0.250) 0.375 1.435 ( 1.425 0.387 -0.985) 1.775 1.469 ( -0.803 -0.892 -1.137) 1.653 1.490 ( -0.916 -1.191 -0.535) 1.594 1.507 ( 0.941 -1.433 -0.254) 1.733 1.550 ( 3.407 0.174 -1.419) 3.695 1.602 ( 3.875 -0.920 0.820) 4.067 1.675 ( 3.575 -2.132 0.931) 4.265 1.723 ( 4.183 -4.059 -0.809) 5.884 1.791 ( 1.696 -0.889 0.836) 2.089 1.844 ( 2.466 -2.800 -1.680) 4.092 2.007 ( -1.491 0.526 2.596) 3.040 2.054 ( -1.426 4.191 1.128) 4.568 2.213 ( -1.702 -0.377 0.940) 1.980 2.301 ( -3.829 3.570 2.894) 5.982 2.315 ( 0.757 1.432 -1.306) 2.080 2.365 ( 1.449 1.474 0.046) 2.067 2.385 ( 0.446 -0.171 -0.358) 0.597 2.412 ( 0.053 1.040 1.056) 1.483 2.469 ( -0.178 -0.932 0.401) 1.030 2.507 ( 4.406 -1.828 0.309) 4.781 2.546 ( -0.496 -1.767 -1.029) 2.104 2.610 ( 1.478 -4.371 0.785) 4.680 2.625 ( 2.149 -3.126 -2.923) 4.789 2.647 ( 0.791 -1.975 1.764) 2.764 2.696 ( -0.032 -0.247 2.081) 2.096 2.749 ( -0.208 -1.428 -2.265) 2.686 2.834 ( -0.085 -0.449 -2.684) 2.722 2.891 ( 4.705 -4.662 -0.053) 6.624 3.161 ( -4.570 -0.154 -1.546) 4.827 3.182 ( -1.961 4.395 1.614) 5.076 3.293 ( -1.235 -1.689 0.361) 2.123 3.321 ( -0.131 3.658 -0.039) 3.661 3.636 ( -3.862 -1.984 -0.277) 4.351 3.664 ( -0.704 -0.155 0.596) 0.935 3.803 ( 9.355 -2.311 -0.544) 9.651 3.861 ( 2.150 0.301 -1.441) 2.606 3.875 ( -2.678 2.273 -0.798) 3.602 3.886 ( 7.108 -4.863 -4.160) 9.564 4.702 ( -9.257 4.280 7.449) 12.629 4.833 ( -2.273 3.905 1.702) 4.828 7.773 ( 0.467 0.574 1.207) 1.416 7.804 ( 1.423 0.356 0.774) 1.658 7.835 ( -1.814 -0.420 -2.799) 3.362 7.879 ( 0.936 -2.400 -1.505) 2.984 7.933 ( 0.434 -2.243 1.181) 2.572 7.979 ( 3.469 -0.734 -2.186) 4.166 8.142 ( -2.136 0.982 1.512) 2.796 8.213 ( 0.261 0.448 -1.192) 1.300 8.322 ( -4.775 0.143 -2.915) 5.597 8.361 ( -2.245 -0.602 0.690) 2.425 8.393 ( 0.360 0.873 -0.619) 1.129 8.412 ( 1.562 2.470 1.725) 3.393 8.455 ( 1.199 0.411 0.152) 1.277 8.470 ( -0.551 -1.773 1.175) 2.197 8.502 ( 1.548 0.065 -1.477) 2.141 8.539 ( 3.489 -2.517 1.991) 4.741 8.689 ( -2.559 1.368 3.117) 4.259 8.721 ( -1.177 -1.117 -0.395) 1.670 8.829 ( 3.732 2.480 3.011) 5.398 8.910 ( 1.692 -4.572 0.042) 4.875 8.945 ( 3.783 4.626 -7.263) 9.405 9.055 ( 6.113 -1.337 -3.596) 7.217 9.205 ( -1.823 -1.500 -0.620) 2.441 9.241 ( 1.698 -3.826 -2.567) 4.910 9.329 ( 0.582 -2.107 1.595) 2.706 9.409 ( 3.242 -6.154 -1.318) 7.079 9.802 ( -3.520 2.080 1.265) 4.279 9.862 ( -0.962 0.701 -0.572) 1.320 9.868 ( 0.929 0.370 0.864) 1.321 9.926 ( 2.905 -0.744 -0.979) 3.155 10.027 ( -6.389 2.489 2.573) 7.323 10.116 ( 0.886 1.289 1.926) 2.481 ======================= Grid point 51 (19/44) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 2.998 -3.121 2.769) 5.138 0.542 ( 1.699 -6.131 -0.532) 6.384 0.615 ( 3.212 0.064 3.467) 4.727 0.650 ( -0.273 -1.459 -1.233) 1.929 0.693 ( -0.043 -3.248 -1.550) 3.600 0.717 ( -1.496 -0.866 0.495) 1.798 0.748 ( 0.394 -2.342 -0.680) 2.470 0.775 ( 0.047 0.426 -0.664) 0.790 0.787 ( 2.415 -0.205 -0.346) 2.448 0.802 ( -0.278 -1.376 -3.339) 3.622 0.846 ( 1.047 -0.190 0.994) 1.456 0.903 ( 2.932 -1.260 -0.893) 3.314 0.980 ( 2.965 -0.002 -0.331) 2.984 1.033 ( 2.235 -1.198 -1.124) 2.774 1.099 ( -1.216 0.065 -1.001) 1.576 1.109 ( 2.577 -2.582 4.488) 5.783 1.134 ( 1.747 -0.320 -1.544) 2.353 1.163 ( -2.306 0.710 1.388) 2.784 1.212 ( -2.276 0.271 1.532) 2.757 1.262 ( 1.141 0.872 -0.621) 1.565 1.283 ( -1.293 -0.533 -0.025) 1.398 1.313 ( 1.442 -0.766 -0.387) 1.678 1.356 ( 1.230 -4.670 -0.835) 4.901 1.391 ( 1.268 -2.937 -2.038) 3.794 1.441 ( 1.710 0.489 -2.152) 2.792 1.457 ( -1.070 0.771 0.744) 1.514 1.504 ( 0.619 -2.435 0.708) 2.610 1.528 ( 0.730 -0.919 -1.486) 1.894 1.577 ( 0.563 1.624 0.837) 1.912 1.657 ( 3.210 -0.624 0.856) 3.381 1.736 ( 0.360 -0.310 0.629) 0.789 1.761 ( -0.383 0.656 -0.080) 0.764 1.858 ( 1.188 -1.699 1.216) 2.403 1.943 ( -1.207 3.052 -0.386) 3.305 2.005 ( 7.698 -6.244 0.219) 9.914 2.077 ( 6.861 -5.635 -0.550) 8.895 2.179 ( -3.805 2.199 -0.249) 4.402 2.217 ( 0.009 2.856 2.486) 3.786 2.324 ( 2.053 0.714 -0.707) 2.286 2.366 ( 1.533 -0.943 -0.734) 1.944 2.388 ( 0.645 1.595 0.762) 1.882 2.422 ( 1.430 -1.425 -0.951) 2.232 2.463 ( -2.331 -1.557 -0.604) 2.868 2.566 ( 0.214 -2.120 -1.292) 2.491 2.618 ( -1.416 -0.416 1.739) 2.280 2.646 ( 3.319 -2.210 -0.639) 4.038 2.694 ( 1.848 -3.218 1.529) 4.013 2.703 ( 0.049 -2.749 -0.662) 2.828 2.715 ( 3.354 -0.646 -1.339) 3.668 2.789 ( 2.611 -3.145 0.166) 4.091 2.844 ( -0.206 -2.122 -1.229) 2.461 2.951 ( -1.970 -1.625 0.851) 2.691 3.076 ( -3.640 4.082 0.103) 5.470 3.155 ( 1.432 -0.744 -0.100) 1.617 3.276 ( -0.190 2.024 0.835) 2.198 3.297 ( -0.856 -1.167 -0.444) 1.513 3.610 ( -2.061 0.138 -0.772) 2.205 3.639 ( -1.924 2.320 0.873) 3.138 3.783 ( -3.698 3.356 0.327) 5.005 3.803 ( -2.085 2.088 -0.469) 2.988 3.986 ( 8.748 -5.758 0.428) 10.482 4.084 ( 8.311 -5.295 -5.472) 11.272 4.582 ( -5.003 2.812 5.629) 8.039 4.723 ( -4.390 5.538 1.007) 7.138 7.775 ( 0.039 0.029 0.554) 0.556 7.806 ( -2.200 -0.634 -1.692) 2.847 7.820 ( 1.551 0.708 0.102) 1.708 7.904 ( 1.620 0.406 0.118) 1.674 7.969 ( 0.621 -1.221 0.081) 1.372 8.024 ( 0.426 -1.841 0.184) 1.899 8.105 ( -1.597 0.831 1.057) 2.088 8.195 ( -1.609 0.470 -1.183) 2.051 8.285 ( -0.130 -1.242 -2.431) 2.733 8.337 ( -0.487 0.526 0.535) 0.894 8.373 ( -2.098 1.034 1.094) 2.582 8.405 ( 0.571 0.957 -0.114) 1.120 8.479 ( 0.859 -1.326 -0.504) 1.658 8.507 ( 1.934 -0.939 0.697) 2.260 8.517 ( 1.057 -0.837 -1.307) 1.877 8.623 ( -1.113 -0.769 3.709) 3.948 8.626 ( 0.526 1.307 0.998) 1.727 8.730 ( -0.455 -1.874 -1.563) 2.482 8.834 ( 3.795 4.638 1.780) 6.251 8.905 ( 0.643 2.438 -4.227) 4.922 9.029 ( 4.109 -5.405 1.634) 6.984 9.118 ( 2.433 -0.824 -1.619) 3.037 9.208 ( -1.180 -2.629 0.081) 2.882 9.300 ( 2.488 -1.295 -3.878) 4.786 9.383 ( 0.980 -3.530 2.094) 4.220 9.515 ( 1.412 -4.314 -1.750) 4.865 9.732 ( -2.680 1.613 0.533) 3.173 9.812 ( -1.906 3.654 -0.907) 4.220 9.876 ( 0.585 0.178 0.432) 0.749 9.958 ( 1.220 0.925 -0.967) 1.811 9.979 ( -0.845 -2.099 2.019) 3.032 10.111 ( 0.496 1.254 1.820) 2.265 ======================= Grid point 52 (20/44) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 3.561 -0.704 -0.532) 3.668 0.605 ( -1.260 -0.333 -0.461) 1.383 0.646 ( -1.532 -3.778 -0.176) 4.081 0.658 ( 0.415 -1.006 1.365) 1.745 0.689 ( -1.774 1.357 -0.056) 2.234 0.743 ( 1.156 -2.821 0.274) 3.061 0.749 ( -0.161 1.693 -1.322) 2.154 0.783 ( 0.805 -0.767 0.332) 1.160 0.814 ( 0.740 -2.028 -3.369) 4.002 0.819 ( 1.531 2.167 -1.229) 2.924 0.880 ( 2.385 -2.611 0.422) 3.561 0.950 ( 2.502 0.148 0.471) 2.551 1.012 ( 0.069 -0.331 -0.066) 0.345 1.048 ( -0.709 1.265 -3.348) 3.649 1.070 ( 0.796 1.290 -1.631) 2.227 1.100 ( -2.188 -1.133 -2.201) 3.304 1.143 ( -0.595 0.344 0.043) 0.688 1.181 ( 1.290 -0.562 1.419) 1.998 1.218 ( 1.391 -1.818 1.322) 2.643 1.248 ( -2.235 0.416 -0.091) 2.275 1.265 ( -0.644 0.122 -0.281) 0.713 1.329 ( -0.263 -0.259 0.513) 0.632 1.386 ( -1.818 0.369 2.973) 3.504 1.436 ( 0.369 -1.707 -1.105) 2.067 1.457 ( 2.236 0.065 -0.185) 2.244 1.474 ( 1.136 -1.895 -1.890) 2.908 1.504 ( -0.102 2.133 -0.481) 2.189 1.544 ( -2.259 -0.943 2.529) 3.520 1.595 ( 2.872 -3.343 0.473) 4.433 1.689 ( 0.022 0.308 0.584) 0.660 1.715 ( 0.691 2.455 -0.660) 2.635 1.738 ( -1.466 0.436 0.014) 1.530 1.862 ( -1.528 3.440 2.167) 4.343 1.893 ( 0.093 -1.733 1.067) 2.037 2.095 ( -1.290 2.470 0.479) 2.827 2.146 ( 2.907 -0.967 -1.194) 3.288 2.224 ( 2.379 -0.335 1.959) 3.100 2.282 ( 5.328 -5.372 1.072) 7.642 2.339 ( -0.185 -1.115 -1.440) 1.831 2.376 ( 0.397 0.809 0.431) 0.999 2.400 ( 1.892 -0.396 -0.152) 1.939 2.468 ( 1.009 -1.174 -0.281) 1.574 2.491 ( 2.978 -3.567 -2.072) 5.088 2.565 ( -1.697 0.177 -0.860) 1.910 2.604 ( -0.322 1.008 0.865) 1.367 2.629 ( -3.334 1.028 -2.424) 4.248 2.722 ( -0.414 -1.375 -0.284) 1.464 2.750 ( 1.073 -0.255 -0.996) 1.486 2.773 ( 2.071 -1.181 -0.151) 2.389 2.834 ( -0.577 -1.079 -0.511) 1.326 2.869 ( 0.376 0.007 0.588) 0.698 2.925 ( -2.306 0.405 1.340) 2.698 3.049 ( 1.715 -2.236 0.823) 2.935 3.155 ( -0.076 2.322 -0.198) 2.332 3.283 ( 1.258 -0.591 0.769) 1.589 3.307 ( -0.374 -1.553 -0.492) 1.672 3.566 ( -1.991 2.230 -0.163) 2.994 3.574 ( -1.411 1.910 0.270) 2.389 3.720 ( -1.239 0.721 0.454) 1.504 3.768 ( -0.691 0.715 -0.239) 1.022 4.148 ( 4.399 -3.694 0.036) 5.744 4.201 ( 3.001 -1.697 -1.631) 3.814 4.516 ( -1.976 0.829 1.482) 2.605 4.611 ( -2.563 3.225 1.144) 4.275 7.774 ( -1.055 -0.925 -0.327) 1.441 7.794 ( -0.502 -0.651 0.191) 0.844 7.823 ( 0.195 0.653 -0.777) 1.034 7.915 ( 3.155 2.497 1.095) 4.170 7.978 ( 0.178 0.214 -0.878) 0.921 8.032 ( -2.304 -1.446 0.103) 2.722 8.096 ( -0.121 -0.813 0.655) 1.051 8.172 ( -0.558 0.247 -0.818) 1.020 8.315 ( 0.549 -1.331 0.808) 1.651 8.328 ( 0.083 1.232 -0.027) 1.236 8.349 ( -0.136 -0.906 1.681) 1.914 8.398 ( 0.014 0.579 -1.119) 1.260 8.505 ( 0.846 -1.524 -1.387) 2.228 8.524 ( -3.408 1.997 1.551) 4.244 8.530 ( 1.232 0.108 -0.583) 1.368 8.559 ( 0.060 0.298 0.794) 0.850 8.682 ( 1.454 -1.107 0.724) 1.965 8.741 ( -0.469 -1.056 -1.456) 1.859 8.835 ( 3.205 2.317 0.353) 3.970 8.875 ( -1.138 0.677 -1.555) 2.043 9.117 ( 1.688 -1.167 1.037) 2.299 9.142 ( 0.439 -0.357 -0.709) 0.907 9.248 ( 0.065 -2.986 1.749) 3.461 9.321 ( 0.710 0.048 -2.117) 2.233 9.449 ( 1.818 -2.887 0.937) 3.538 9.542 ( -0.913 -0.160 -0.346) 0.989 9.710 ( 0.233 -0.457 -1.879) 1.948 9.735 ( -1.425 3.067 -1.185) 3.584 9.879 ( 0.102 0.215 0.197) 0.309 9.957 ( -0.099 0.198 0.552) 0.595 10.005 ( -0.016 -1.272 0.283) 1.303 10.109 ( 0.593 0.647 1.583) 1.810 ======================= Grid point 53 (21/44) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -6.877 2.491 0.902) 7.370 0.579 ( -2.157 2.219 0.662) 3.165 0.637 ( 2.240 2.601 0.495) 3.468 0.685 ( 1.342 -1.248 0.348) 1.866 0.704 ( 1.264 -1.300 -0.065) 1.814 0.731 ( 0.377 0.967 -0.673) 1.237 0.767 ( 0.096 0.577 0.542) 0.798 0.770 ( -0.684 2.788 -2.584) 3.863 0.797 ( -0.631 -0.173 -0.166) 0.675 0.836 ( -0.930 -0.842 -2.203) 2.535 0.899 ( -1.741 2.376 -0.764) 3.043 0.970 ( 1.337 -1.750 1.631) 2.740 0.995 ( -1.653 0.864 -3.271) 3.765 1.053 ( 2.277 -1.094 -2.041) 3.247 1.066 ( -0.316 1.959 0.315) 2.010 1.072 ( -0.588 -0.244 -1.566) 1.691 1.148 ( 0.277 -1.180 -0.948) 1.539 1.210 ( 0.455 -0.225 -0.863) 1.001 1.218 ( -0.161 0.030 0.855) 0.870 1.256 ( -1.084 -2.146 -0.489) 2.453 1.263 ( 1.634 -0.094 0.062) 1.638 1.326 ( -0.242 0.084 0.802) 0.842 1.364 ( -2.906 0.906 4.088) 5.096 1.380 ( -2.046 5.640 2.324) 6.434 1.433 ( 0.313 1.164 -0.682) 1.385 1.491 ( -0.180 -0.230 1.267) 1.300 1.532 ( -3.188 -3.247 -2.626) 5.254 1.566 ( 2.701 -2.040 -0.467) 3.416 1.636 ( -2.038 1.622 -0.621) 2.677 1.687 ( 2.101 -1.363 -0.878) 2.654 1.702 ( 0.156 0.236 -0.109) 0.303 1.730 ( 0.705 -0.558 0.811) 1.211 1.824 ( 0.336 1.991 3.391) 3.946 1.919 ( -0.426 -1.438 1.525) 2.139 2.073 ( 0.334 0.178 0.326) 0.500 2.172 ( 0.880 -0.307 -1.522) 1.784 2.232 ( -1.256 1.864 1.436) 2.667 2.289 ( -4.723 2.548 0.453) 5.386 2.352 ( -2.417 1.831 -1.427) 3.351 2.372 ( 0.986 -1.031 -1.047) 1.770 2.402 ( -1.039 2.241 2.012) 3.186 2.443 ( -1.949 1.645 -1.411) 2.915 2.511 ( -1.914 1.737 -2.139) 3.355 2.536 ( -0.930 0.568 0.624) 1.256 2.585 ( 0.648 0.306 1.130) 1.338 2.640 ( 2.833 -2.504 -1.919) 4.240 2.731 ( -0.790 -1.410 -0.751) 1.782 2.744 ( -0.603 1.327 -0.411) 1.514 2.776 ( -1.446 1.278 -0.740) 2.067 2.826 ( 1.170 2.077 -0.357) 2.411 2.868 ( -1.338 0.070 0.998) 1.671 2.921 ( 1.898 -0.287 1.498) 2.435 3.083 ( -0.392 0.381 -1.630) 1.719 3.128 ( -0.170 -0.134 1.822) 1.834 3.287 ( 1.115 1.899 0.558) 2.271 3.309 ( -1.740 -0.019 -0.600) 1.841 3.562 ( 1.179 -1.830 0.115) 2.180 3.575 ( 2.312 -2.044 0.131) 3.089 3.730 ( 1.674 -1.452 -0.004) 2.216 3.759 ( 0.089 -0.165 0.148) 0.239 4.157 ( -3.606 4.791 -0.102) 5.997 4.168 ( -4.550 2.481 0.072) 5.183 4.554 ( 4.441 -3.535 -1.297) 5.823 4.607 ( 1.450 -3.030 1.874) 3.846 7.776 ( -0.046 -0.618 -0.560) 0.836 7.803 ( 0.286 -0.360 0.012) 0.460 7.808 ( -0.654 0.434 0.031) 0.785 7.933 ( 1.474 -0.114 -0.242) 1.498 7.973 ( -0.027 0.365 -0.324) 0.489 8.012 ( 0.205 2.006 1.040) 2.268 8.116 ( 0.392 -1.659 -0.382) 1.747 8.168 ( 0.072 -0.337 -0.521) 0.624 8.300 ( -1.460 0.705 1.462) 2.183 8.349 ( 1.030 -0.513 0.610) 1.302 8.366 ( -2.780 1.670 -1.097) 3.424 8.380 ( 1.421 -1.536 0.267) 2.110 8.457 ( -1.736 0.377 0.747) 1.927 8.523 ( -0.929 0.538 -0.068) 1.076 8.549 ( -0.259 0.929 0.250) 0.997 8.565 ( 3.599 -0.632 0.568) 3.698 8.690 ( -0.703 0.827 0.470) 1.183 8.739 ( -0.271 0.029 -1.523) 1.547 8.835 ( -5.146 -3.383 0.213) 6.162 8.873 ( 3.583 0.961 -1.352) 3.948 9.120 ( -1.544 1.262 0.954) 2.211 9.142 ( 0.062 0.434 -0.756) 0.874 9.255 ( -0.825 1.760 1.735) 2.605 9.314 ( 0.075 1.358 -2.049) 2.459 9.478 ( -0.602 0.507 -0.585) 0.981 9.523 ( -0.534 1.303 0.523) 1.502 9.707 ( 2.832 0.729 -1.481) 3.278 9.738 ( 0.371 -2.841 -1.610) 3.286 9.876 ( -0.654 -0.258 0.574) 0.907 9.947 ( -1.274 0.210 0.757) 1.497 10.009 ( -0.968 -0.302 0.329) 1.066 10.117 ( 0.777 0.025 1.065) 1.318 ======================= Grid point 54 (22/44) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -6.008 2.899 6.087) 9.030 0.478 ( -4.888 4.776 2.480) 7.270 0.634 ( 1.248 4.182 1.680) 4.676 0.684 ( 0.687 2.594 -1.367) 3.012 0.719 ( 0.118 1.790 -0.889) 2.002 0.723 ( 0.426 1.349 0.017) 1.415 0.740 ( 0.499 -0.078 -0.728) 0.886 0.761 ( -0.083 0.629 -0.735) 0.970 0.785 ( -1.393 0.365 -1.317) 1.951 0.792 ( -1.622 0.839 -0.521) 1.899 0.869 ( -1.397 -0.332 -0.838) 1.663 0.914 ( -3.350 2.736 -1.520) 4.585 0.986 ( -2.967 1.210 -1.842) 3.696 1.028 ( -2.591 2.999 2.110) 4.490 1.046 ( -1.116 0.191 2.185) 2.461 1.096 ( -0.413 -0.683 1.429) 1.637 1.158 ( 1.937 -0.153 -1.232) 2.301 1.200 ( -1.386 -0.495 -0.343) 1.511 1.216 ( -1.123 2.140 -0.506) 2.469 1.261 ( -0.628 1.549 0.367) 1.711 1.281 ( 0.101 -0.523 -0.192) 0.566 1.293 ( 1.888 -1.195 1.451) 2.664 1.323 ( -0.077 1.705 -1.178) 2.074 1.378 ( 0.438 -1.781 1.613) 2.442 1.433 ( 1.996 1.563 -2.016) 3.239 1.475 ( -2.127 0.467 1.668) 2.743 1.513 ( -2.531 -1.290 -1.782) 3.354 1.574 ( -1.890 1.478 -4.264) 4.893 1.602 ( 0.542 0.343 -0.602) 0.880 1.681 ( -2.577 -1.064 -1.333) 3.091 1.735 ( 0.552 -0.437 0.537) 0.885 1.758 ( 1.703 0.865 0.299) 1.933 1.814 ( -1.674 1.217 3.788) 4.317 1.936 ( 0.483 -1.639 1.068) 2.015 2.012 ( -5.577 5.191 -0.337) 7.627 2.083 ( -10.010 9.348 -1.503) 13.779 2.164 ( 1.307 -1.783 0.791) 2.348 2.240 ( 2.068 -1.162 1.437) 2.773 2.307 ( -1.178 -0.436 0.796) 1.487 2.369 ( -1.942 -0.078 -1.338) 2.360 2.390 ( -0.330 -0.641 0.583) 0.927 2.411 ( -1.966 -0.617 -0.581) 2.141 2.477 ( 1.703 1.636 -1.776) 2.955 2.526 ( -0.046 1.499 1.479) 2.106 2.605 ( 0.514 -0.142 1.645) 1.729 2.646 ( -3.499 3.666 0.423) 5.086 2.698 ( -2.675 1.362 0.230) 3.010 2.699 ( -0.231 2.348 -1.181) 2.638 2.731 ( -1.298 2.353 -0.676) 2.771 2.803 ( -0.789 2.143 -0.327) 2.307 2.832 ( 0.458 2.577 -0.944) 2.783 2.954 ( 0.944 1.853 0.790) 2.224 3.095 ( 2.806 -3.167 -1.482) 4.483 3.141 ( -0.523 -0.739 1.314) 1.596 3.276 ( -1.495 0.063 0.929) 1.761 3.294 ( 1.987 0.587 -0.362) 2.103 3.602 ( 2.040 -0.570 -0.081) 2.120 3.649 ( 1.821 -2.366 0.071) 2.987 3.788 ( 2.389 -2.163 0.460) 3.255 3.797 ( 3.310 -3.215 -0.558) 4.649 3.989 ( -8.603 5.935 1.395) 10.544 4.035 ( -6.354 6.834 -2.907) 9.774 4.670 ( 5.209 -4.303 -1.450) 6.910 4.716 ( 3.031 -7.142 2.663) 8.203 7.776 ( 0.617 1.358 0.152) 1.499 7.804 ( 0.911 -0.300 -1.286) 1.604 7.813 ( -0.229 -0.627 0.679) 0.952 7.932 ( -3.487 -1.426 -2.347) 4.439 7.956 ( -0.888 0.861 0.234) 1.259 8.019 ( 4.884 3.329 1.931) 6.218 8.147 ( 1.209 -1.562 -0.909) 2.175 8.177 ( 0.220 -0.729 -0.222) 0.793 8.233 ( -3.922 3.067 0.650) 5.021 8.334 ( -0.460 -1.286 0.277) 1.393 8.377 ( 2.035 -0.151 0.328) 2.067 8.421 ( 0.744 -2.222 0.054) 2.344 8.454 ( -0.855 -0.905 -0.026) 1.245 8.489 ( -1.195 2.026 0.651) 2.441 8.513 ( -1.204 1.848 0.318) 2.229 8.630 ( 2.898 -0.457 2.364) 3.768 8.652 ( -1.977 1.951 0.440) 2.813 8.737 ( 0.400 -0.873 -1.619) 1.883 8.810 ( -6.461 -4.256 1.569) 7.894 8.909 ( 2.552 -0.657 -3.246) 4.181 9.046 ( -4.475 4.123 1.401) 6.244 9.119 ( -1.800 1.287 -2.177) 3.104 9.219 ( 0.735 2.763 -0.409) 2.888 9.272 ( -0.303 3.684 -2.090) 4.246 9.449 ( -0.293 2.504 -3.082) 3.982 9.469 ( -3.028 3.385 1.626) 4.824 9.760 ( 3.825 -1.375 -1.603) 4.369 9.796 ( 2.113 -3.597 0.432) 4.194 9.877 ( -0.800 -1.324 1.265) 1.999 9.922 ( -2.292 0.045 0.528) 2.352 9.997 ( -0.788 0.005 0.762) 1.096 10.130 ( 0.487 -0.230 0.809) 0.972 ======================= Grid point 55 (23/44) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -3.049 1.124 12.078) 12.508 0.364 ( -3.090 5.236 8.413) 10.380 0.564 ( -4.730 4.304 -0.640) 6.427 0.594 ( 0.128 5.694 1.960) 6.023 0.695 ( -3.682 2.142 0.874) 4.349 0.707 ( 0.267 1.529 0.096) 1.555 0.741 ( 0.265 0.832 -0.495) 1.004 0.749 ( 1.621 0.745 -1.119) 2.105 0.770 ( -1.167 -0.716 0.771) 1.572 0.782 ( -0.020 0.305 0.033) 0.308 0.827 ( -3.117 2.334 1.039) 4.030 0.858 ( -0.965 0.244 -1.101) 1.484 0.897 ( -2.993 2.344 4.951) 6.242 0.966 ( -0.330 1.742 -0.995) 2.033 0.997 ( -4.924 -0.433 -0.074) 4.943 1.125 ( -0.755 4.950 -0.084) 5.008 1.131 ( -0.693 -0.250 -0.498) 0.889 1.195 ( 0.826 -1.555 1.175) 2.117 1.210 ( -0.799 1.056 -1.018) 1.670 1.233 ( 0.087 0.346 -1.541) 1.582 1.268 ( -1.521 -0.065 -0.581) 1.630 1.310 ( 0.071 0.836 -1.261) 1.515 1.341 ( 2.332 -0.278 -1.221) 2.647 1.401 ( 0.786 -0.111 -4.959) 5.022 1.425 ( 0.123 -0.202 -2.490) 2.502 1.457 ( -0.630 -0.646 0.168) 0.918 1.494 ( -1.538 -0.604 -0.242) 1.670 1.520 ( -2.281 2.802 -5.427) 6.520 1.568 ( -2.662 2.407 -1.578) 3.920 1.624 ( -4.691 1.194 -2.223) 5.326 1.673 ( -4.552 2.514 1.222) 5.341 1.713 ( -2.650 4.113 -0.519) 4.920 1.785 ( -1.009 -0.129 1.784) 2.054 1.843 ( -3.256 4.972 -2.282) 6.366 1.992 ( 0.984 -1.514 6.813) 7.048 2.016 ( 3.509 -3.338 1.380) 5.036 2.228 ( 2.259 -2.714 1.006) 3.671 2.274 ( -0.268 -0.053 0.719) 0.769 2.326 ( 2.034 -2.372 2.002) 3.710 2.370 ( 0.610 -1.429 -0.481) 1.627 2.390 ( -0.947 -0.163 0.080) 0.964 2.408 ( -1.644 -2.438 1.586) 3.341 2.456 ( -1.664 2.454 -0.156) 2.969 2.483 ( -2.643 1.339 0.973) 3.119 2.567 ( 0.191 2.671 0.562) 2.736 2.575 ( -0.613 4.350 -2.070) 4.856 2.608 ( -2.338 4.561 1.315) 5.292 2.676 ( 1.085 1.202 2.398) 2.893 2.718 ( -0.271 0.982 -2.078) 2.315 2.766 ( -0.842 1.209 -2.316) 2.745 2.788 ( -0.492 3.203 -1.183) 3.449 2.918 ( -2.338 1.928 -1.205) 3.261 3.141 ( 2.616 -0.588 0.273) 2.695 3.204 ( 3.067 -3.693 -0.115) 4.802 3.278 ( -0.109 -1.469 1.745) 2.284 3.314 ( 1.476 0.469 0.195) 1.561 3.630 ( 3.090 0.894 0.205) 3.223 3.678 ( 1.130 0.372 -0.493) 1.288 3.798 ( -8.086 3.510 1.206) 8.897 3.825 ( -8.023 7.799 -2.962) 11.574 3.862 ( 2.359 -2.301 0.201) 3.302 3.887 ( 1.978 -2.258 -0.595) 3.060 4.789 ( 4.730 -3.558 -1.345) 6.070 4.864 ( 0.969 -9.252 0.944) 9.351 7.766 ( 0.590 1.391 1.022) 1.824 7.811 ( 0.082 0.891 -0.213) 0.919 7.823 ( 1.461 0.127 -1.407) 2.033 7.878 ( -4.019 0.646 -1.713) 4.416 7.935 ( -0.889 0.895 0.811) 1.499 7.992 ( -1.694 3.437 -2.600) 4.630 8.178 ( -0.362 -1.226 1.020) 1.636 8.189 ( 1.100 -0.668 -1.160) 1.732 8.221 ( 5.725 0.572 5.003) 7.624 8.366 ( 0.966 -2.435 0.415) 2.653 8.396 ( 0.379 0.806 -0.931) 1.288 8.435 ( -0.554 0.047 0.316) 0.639 8.455 ( 0.251 -1.032 1.064) 1.503 8.469 ( -1.778 -2.025 -0.732) 2.793 8.485 ( 0.166 1.328 0.123) 1.344 8.590 ( -4.624 -0.146 -1.842) 4.979 8.661 ( 2.854 2.042 2.866) 4.531 8.765 ( 0.377 -1.872 0.779) 2.063 8.785 ( -5.652 -3.138 3.427) 7.317 8.903 ( -0.840 5.480 -3.015) 6.311 8.970 ( 0.340 -1.514 -2.676) 3.093 9.019 ( -6.395 5.341 -3.614) 9.082 9.203 ( 1.348 2.027 -0.852) 2.579 9.222 ( 0.900 2.719 0.112) 2.866 9.375 ( -2.705 3.308 -0.411) 4.293 9.390 ( -2.464 3.535 -1.528) 4.572 9.817 ( 2.045 -1.653 0.024) 2.629 9.851 ( 2.436 0.526 -0.152) 2.497 9.888 ( -2.478 -0.354 1.963) 3.181 9.903 ( -1.328 -1.744 -1.510) 2.662 10.031 ( 3.345 -3.530 1.717) 5.157 10.141 ( -0.111 -1.063 0.593) 1.223 ======================= Grid point 57 (24/44) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 2.008 0.000 8.585) 8.816 0.520 ( 8.577 0.000 3.322) 9.198 0.601 ( 2.958 0.000 -0.947) 3.106 0.603 ( 6.208 0.000 -5.156) 8.070 0.653 ( 1.323 0.000 1.437) 1.954 0.695 ( -0.947 -0.000 0.707) 1.182 0.712 ( -1.422 -0.000 -0.690) 1.580 0.769 ( 0.902 0.000 -0.486) 1.025 0.779 ( 1.251 0.000 -2.325) 2.640 0.827 ( 2.121 0.000 3.013) 3.685 0.843 ( 1.536 0.000 -0.986) 1.825 0.861 ( 3.919 0.000 0.490) 3.949 0.991 ( 3.434 0.000 -2.359) 4.166 1.006 ( 2.540 0.000 -0.608) 2.612 1.076 ( 5.229 0.000 8.854) 10.283 1.099 ( -0.284 -0.000 2.528) 2.543 1.167 ( -0.527 -0.000 -1.932) 2.003 1.199 ( 0.952 0.000 2.021) 2.234 1.224 ( 4.382 0.000 1.390) 4.597 1.235 ( -0.252 -0.000 -3.961) 3.969 1.250 ( 2.964 0.000 -5.443) 6.198 1.289 ( 1.549 0.000 1.452) 2.123 1.302 ( 1.107 0.000 -4.856) 4.981 1.354 ( -0.308 -0.000 0.952) 1.001 1.438 ( -0.392 -0.000 -0.838) 0.925 1.478 ( -0.558 -0.000 0.995) 1.141 1.499 ( 4.125 0.000 -1.344) 4.339 1.513 ( 2.828 0.000 0.008) 2.828 1.615 ( 4.622 0.000 -1.378) 4.823 1.653 ( 4.082 0.000 0.562) 4.120 1.728 ( 6.870 0.000 0.274) 6.875 1.766 ( 6.671 0.000 -0.832) 6.723 1.814 ( 1.162 0.000 -0.108) 1.167 1.847 ( 2.151 0.000 -2.480) 3.282 1.983 ( -1.666 -0.000 0.919) 1.903 2.047 ( -2.541 -0.000 0.621) 2.616 2.192 ( 0.032 0.000 1.721) 1.721 2.276 ( -3.354 -0.000 0.649) 3.417 2.328 ( 0.073 0.000 3.619) 3.620 2.358 ( -1.552 -0.000 -2.359) 2.824 2.415 ( 0.878 0.000 1.268) 1.543 2.450 ( -2.153 -0.000 -2.136) 3.033 2.493 ( 8.911 0.000 -0.218) 8.914 2.527 ( 2.765 0.000 0.711) 2.855 2.553 ( 1.941 0.000 -0.002) 1.941 2.627 ( 3.543 0.000 -0.109) 3.545 2.643 ( 1.104 0.000 2.966) 3.165 2.659 ( 4.491 0.000 -6.090) 7.567 2.694 ( -0.406 -0.000 3.302) 3.327 2.729 ( 0.182 0.000 -2.165) 2.172 2.846 ( 0.760 0.000 -3.453) 3.536 2.875 ( -0.505 -0.000 1.649) 1.725 3.104 ( -1.182 -0.000 0.505) 1.285 3.174 ( -5.382 -0.000 0.757) 5.435 3.253 ( -1.562 -0.000 0.433) 1.620 3.342 ( -0.296 -0.000 -0.163) 0.338 3.600 ( -0.250 -0.000 -0.881) 0.915 3.683 ( 1.453 0.000 1.484) 2.077 3.829 ( -5.575 -0.000 -0.459) 5.594 3.834 ( -5.171 -0.000 0.259) 5.177 3.921 ( 8.764 0.000 -0.488) 8.777 3.962 ( 11.535 0.000 -7.175) 13.585 4.629 ( -7.717 -0.000 7.654) 10.869 4.802 ( -6.608 -0.000 2.538) 7.079 7.780 ( -0.319 -0.000 0.361) 0.482 7.793 ( -2.276 -0.000 -4.032) 4.630 7.864 ( 3.614 0.000 5.322) 6.433 7.867 ( 0.522 0.000 -0.523) 0.740 7.930 ( 1.603 0.000 0.626) 1.720 8.022 ( 4.045 0.000 -4.185) 5.820 8.124 ( -2.068 -0.000 1.487) 2.547 8.201 ( -2.049 -0.000 -0.470) 2.103 8.264 ( -1.816 -0.000 -3.990) 4.384 8.336 ( -1.901 -0.000 3.150) 3.679 8.395 ( -1.025 -0.000 -1.174) 1.558 8.425 ( -0.914 -0.000 0.647) 1.120 8.477 ( 2.948 0.000 -0.478) 2.986 8.501 ( -0.345 -0.000 0.353) 0.494 8.517 ( 3.070 0.000 1.120) 3.268 8.534 ( 2.641 0.000 1.304) 2.945 8.672 ( -4.321 -0.000 4.375) 6.149 8.706 ( 0.731 0.000 -3.146) 3.230 8.890 ( 3.828 0.000 -1.333) 4.054 8.913 ( 3.122 0.000 -0.438) 3.153 9.082 ( 3.695 0.000 0.138) 3.698 9.107 ( 5.415 0.000 -6.145) 8.190 9.171 ( -0.303 -0.000 0.736) 0.795 9.230 ( 5.233 0.000 -5.735) 7.763 9.351 ( 2.461 0.000 -0.362) 2.487 9.407 ( 3.483 0.000 1.125) 3.660 9.773 ( -3.706 -0.000 -0.167) 3.709 9.840 ( -1.446 -0.000 0.170) 1.456 9.902 ( 1.594 0.000 1.831) 2.428 9.926 ( -3.155 -0.000 3.833) 4.965 9.988 ( -0.782 -0.000 -0.718) 1.062 10.115 ( -1.301 -0.000 1.501) 1.986 ======================= Grid point 58 (25/44) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 4.225 -2.923 3.738) 6.353 0.598 ( 5.736 2.102 -0.269) 6.115 0.626 ( -0.801 -0.144 1.109) 1.375 0.659 ( 1.351 0.872 -2.734) 3.172 0.670 ( 1.851 -1.727 1.364) 2.875 0.696 ( 0.375 -1.120 -1.939) 2.270 0.750 ( 4.284 -1.530 -1.065) 4.672 0.782 ( 2.629 0.527 -3.072) 4.078 0.793 ( 1.511 -0.782 0.076) 1.703 0.847 ( 3.299 2.722 0.024) 4.277 0.868 ( 2.142 -0.138 1.480) 2.607 0.931 ( 3.942 -1.745 0.324) 4.323 1.021 ( 2.049 0.716 -1.575) 2.682 1.043 ( 2.022 -0.694 -0.166) 2.144 1.088 ( -1.113 0.582 -0.522) 1.360 1.132 ( -0.605 0.451 1.919) 2.062 1.166 ( 3.829 0.214 0.992) 3.962 1.195 ( -1.027 -0.007 2.864) 3.042 1.218 ( 3.372 4.282 -0.686) 5.493 1.266 ( -0.928 0.528 -1.224) 1.624 1.271 ( 0.002 0.112 0.074) 0.134 1.313 ( 0.169 -0.690 -0.304) 0.772 1.331 ( 2.958 -2.353 -2.937) 4.787 1.377 ( 1.092 -1.819 -0.058) 2.123 1.438 ( 0.389 -0.654 -2.447) 2.563 1.473 ( -1.376 -2.486 2.923) 4.076 1.522 ( 2.750 3.634 2.009) 4.980 1.569 ( 5.973 1.709 1.777) 6.461 1.642 ( 2.638 3.255 -1.087) 4.328 1.702 ( 3.440 0.053 0.640) 3.499 1.772 ( 2.875 3.903 -1.443) 5.058 1.787 ( 0.031 2.505 -0.826) 2.638 1.852 ( 0.447 -1.518 -0.737) 1.746 1.959 ( -0.326 2.612 -0.268) 2.646 2.006 ( 9.911 -10.913 0.402) 14.747 2.079 ( 4.407 -4.241 -0.115) 6.117 2.182 ( -0.492 2.909 1.263) 3.209 2.240 ( -1.036 0.722 0.396) 1.323 2.320 ( -1.194 0.190 -0.151) 1.219 2.367 ( 0.987 -1.751 0.188) 2.019 2.432 ( 1.920 -0.215 -1.001) 2.176 2.433 ( 1.475 -0.172 -1.438) 2.067 2.505 ( 3.387 4.813 -0.022) 5.885 2.565 ( 1.785 -0.063 -0.506) 1.857 2.614 ( 0.223 2.620 -0.174) 2.636 2.650 ( 1.911 -0.686 -0.274) 2.049 2.684 ( 0.311 -0.788 1.849) 2.034 2.706 ( 4.985 -2.434 -0.071) 5.548 2.747 ( 3.768 -2.911 -1.942) 5.143 2.771 ( 1.592 -3.444 0.582) 3.838 2.825 ( 0.482 0.090 -0.590) 0.767 2.889 ( -1.765 -3.290 0.633) 3.786 3.072 ( -4.675 3.120 -0.246) 5.626 3.146 ( 1.911 -2.632 0.922) 3.381 3.248 ( -1.348 -1.678 -0.366) 2.183 3.320 ( -0.243 2.222 0.547) 2.302 3.601 ( 0.037 0.326 -0.854) 0.915 3.660 ( -2.412 3.878 0.992) 4.673 3.742 ( -6.559 0.523 0.381) 6.591 3.766 ( -4.099 -1.072 0.014) 4.236 4.043 ( 7.780 -2.237 -0.802) 8.135 4.112 ( 7.712 -3.949 -4.706) 9.860 4.548 ( -5.618 1.043 4.769) 7.443 4.694 ( -7.644 1.926 1.788) 8.083 7.759 ( -1.685 -0.193 -1.976) 2.604 7.777 ( -0.413 -0.372 -0.244) 0.606 7.848 ( -0.201 1.565 0.537) 1.667 7.917 ( -1.558 -2.278 2.812) 3.940 7.979 ( 4.919 -0.013 0.696) 4.968 8.046 ( 2.513 1.747 -3.727) 4.822 8.100 ( -0.733 0.770 1.307) 1.685 8.183 ( -0.482 -0.068 0.513) 0.707 8.263 ( 0.888 -1.574 -1.903) 2.625 8.327 ( -1.209 -0.600 3.095) 3.376 8.364 ( -1.646 1.068 -1.094) 2.247 8.417 ( -0.666 0.162 -0.089) 0.691 8.484 ( 0.429 0.683 -0.093) 0.812 8.521 ( 2.304 -0.605 -0.440) 2.422 8.542 ( 2.476 0.921 -0.263) 2.654 8.601 ( -2.680 0.723 3.130) 4.183 8.619 ( 0.455 -2.650 0.476) 2.730 8.709 ( -0.193 -0.924 -2.740) 2.898 8.898 ( 1.677 3.268 -0.932) 3.789 8.986 ( 3.177 0.468 -0.051) 3.211 9.073 ( 5.488 2.398 -0.157) 5.991 9.153 ( 1.348 -0.242 0.246) 1.391 9.189 ( 2.479 0.016 0.659) 2.565 9.320 ( 5.559 -1.160 -7.085) 9.080 9.385 ( 2.961 -0.848 1.440) 3.401 9.482 ( 2.261 -3.710 -0.123) 4.347 9.709 ( -3.667 1.280 -0.500) 3.917 9.819 ( -1.850 1.028 -0.186) 2.124 9.876 ( -1.893 0.270 2.972) 3.534 9.939 ( -0.589 -1.891 3.346) 3.888 9.989 ( 1.419 0.868 -2.429) 2.944 10.106 ( -1.270 -0.798 0.784) 1.693 ======================= Grid point 59 (26/44) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -1.691 1.189 0.615) 2.157 0.599 ( 1.818 -0.556 0.827) 2.073 0.651 ( 3.030 -0.662 -1.472) 3.433 0.665 ( 1.838 -0.726 -0.346) 2.006 0.704 ( 2.015 0.985 1.350) 2.618 0.747 ( 2.604 -1.530 -0.336) 3.038 0.769 ( 0.374 1.362 -1.253) 1.888 0.801 ( 3.742 0.707 -2.311) 4.454 0.840 ( 3.544 2.258 0.002) 4.202 0.881 ( 1.437 2.493 0.256) 2.889 0.893 ( 4.807 -1.705 -0.203) 5.105 1.000 ( 1.264 2.300 -0.040) 2.625 1.006 ( 1.063 -0.430 -0.696) 1.342 1.050 ( 0.143 1.838 -3.028) 3.545 1.072 ( -0.004 -0.429 -1.354) 1.421 1.119 ( 1.538 0.623 -0.838) 1.859 1.163 ( -0.421 3.475 1.870) 3.968 1.206 ( 1.070 0.349 -0.388) 1.191 1.213 ( -0.634 1.264 1.106) 1.795 1.253 ( 2.693 -0.567 1.745) 3.258 1.260 ( -0.831 0.487 -0.704) 1.193 1.323 ( 0.496 -0.566 1.182) 1.401 1.377 ( -2.154 0.222 1.815) 2.825 1.403 ( 1.737 -3.818 -1.620) 4.496 1.466 ( 1.102 -0.308 -2.088) 2.381 1.488 ( -1.898 -1.938 1.460) 3.081 1.549 ( 5.288 0.529 2.191) 5.749 1.587 ( 2.154 7.789 1.109) 8.157 1.610 ( 1.792 1.311 1.973) 2.971 1.712 ( -1.811 1.447 -0.175) 2.325 1.740 ( 0.668 2.617 -2.381) 3.600 1.772 ( 4.552 2.875 -0.141) 5.386 1.875 ( 0.374 -1.605 0.718) 1.798 1.915 ( 1.162 4.601 0.307) 4.755 2.127 ( 0.723 1.788 -1.622) 2.520 2.148 ( 0.145 0.264 0.422) 0.518 2.242 ( 0.771 -0.476 0.232) 0.935 2.263 ( 3.683 -6.029 2.068) 7.361 2.300 ( -1.755 -1.463 -0.126) 2.288 2.405 ( 2.308 -0.750 -1.784) 3.012 2.446 ( 1.925 1.822 0.827) 2.777 2.484 ( 3.309 -0.187 -3.394) 4.744 2.506 ( 2.450 -0.141 -0.243) 2.466 2.574 ( 0.024 1.209 0.136) 1.217 2.595 ( 1.237 0.683 -0.058) 1.415 2.638 ( 0.896 2.961 0.024) 3.094 2.699 ( -0.293 -1.142 0.544) 1.298 2.768 ( 2.033 0.405 -0.870) 2.248 2.784 ( -0.418 -0.375 0.205) 0.598 2.818 ( 2.890 -1.686 -0.977) 3.486 2.881 ( 0.237 0.461 1.044) 1.166 2.896 ( -0.823 -1.587 1.171) 2.137 3.042 ( 1.981 -2.649 0.258) 3.318 3.172 ( -0.731 1.547 -0.616) 1.818 3.261 ( -0.121 -2.601 -1.279) 2.901 3.309 ( 0.927 -0.017 1.523) 1.783 3.561 ( -3.540 2.091 -0.079) 4.112 3.570 ( -3.067 1.265 0.287) 3.330 3.686 ( -2.659 -1.928 -0.020) 3.285 3.745 ( -2.078 -1.077 0.382) 2.372 4.151 ( 2.845 -2.354 -1.242) 3.896 4.216 ( 2.429 -1.082 -0.740) 2.760 4.486 ( -2.942 -0.561 1.018) 3.163 4.589 ( -4.821 0.753 1.472) 5.097 7.748 ( -0.727 -0.952 0.009) 1.198 7.780 ( -0.289 -0.603 0.213) 0.702 7.827 ( -0.631 0.698 -0.291) 0.985 7.909 ( -3.571 -1.973 -0.629) 4.128 8.024 ( 3.238 3.066 -1.038) 4.578 8.055 ( 4.065 0.603 -0.856) 4.197 8.101 ( 1.319 0.528 2.116) 2.549 8.177 ( 0.321 0.793 -0.159) 0.870 8.300 ( -0.899 -1.022 1.901) 2.338 8.320 ( -0.110 -0.652 0.417) 0.782 8.347 ( -0.005 -0.852 0.816) 1.180 8.402 ( -0.434 0.929 -1.071) 1.482 8.495 ( -1.883 0.799 -0.158) 2.052 8.504 ( -1.166 -0.227 1.335) 1.787 8.559 ( 1.313 0.468 -0.102) 1.398 8.569 ( 1.750 0.348 -1.241) 2.174 8.682 ( 1.411 -2.068 0.167) 2.509 8.709 ( -1.471 -1.215 -1.879) 2.678 8.857 ( 0.229 4.092 -0.280) 4.108 8.960 ( 1.628 5.206 0.117) 5.456 9.140 ( 2.275 -0.358 -0.244) 2.316 9.175 ( 2.844 1.034 0.104) 3.028 9.242 ( 3.892 -1.305 2.540) 4.827 9.350 ( 2.624 1.789 -3.275) 4.562 9.452 ( 2.664 -1.576 0.466) 3.130 9.542 ( 2.114 -0.872 0.127) 2.290 9.666 ( -2.235 -1.841 -2.245) 3.664 9.769 ( -0.645 2.877 -0.520) 2.993 9.865 ( -1.798 -0.618 0.936) 2.119 9.952 ( -1.160 -0.452 2.272) 2.591 9.988 ( -0.349 -0.459 -0.527) 0.781 10.104 ( -1.047 -0.884 0.327) 1.409 ======================= Grid point 60 (27/44) ======================= q-point: (-0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -2.281 4.214 1.783) 5.113 0.610 ( 0.392 2.379 1.720) 2.962 0.699 ( 2.346 -1.189 -0.086) 2.632 0.705 ( 1.452 -0.915 -0.033) 1.717 0.719 ( 2.907 1.615 1.101) 3.503 0.750 ( 0.821 1.657 -1.907) 2.656 0.781 ( 1.162 0.240 -0.994) 1.548 0.819 ( 1.663 3.165 -0.249) 3.584 0.832 ( 1.110 4.070 -0.160) 4.222 0.849 ( 2.356 3.562 -2.273) 4.838 0.916 ( -1.010 3.598 -1.057) 3.884 0.985 ( 2.822 -1.166 1.673) 3.482 0.991 ( -1.423 2.987 -4.088) 5.259 1.055 ( 0.601 0.547 -1.665) 1.853 1.063 ( -0.270 0.984 -1.805) 2.074 1.135 ( 1.347 0.796 1.436) 2.123 1.147 ( 2.925 0.819 0.295) 3.051 1.190 ( -0.994 -0.999 0.296) 1.440 1.233 ( -0.107 -0.356 1.207) 1.263 1.247 ( 1.707 0.221 0.727) 1.868 1.295 ( 2.517 0.564 -0.407) 2.611 1.323 ( -1.799 1.035 0.017) 2.075 1.351 ( -1.422 0.024 3.287) 3.581 1.431 ( -2.186 2.331 2.804) 4.252 1.458 ( -0.639 -1.357 -1.203) 1.923 1.502 ( 2.733 3.249 -0.290) 4.256 1.517 ( 2.145 2.399 0.537) 3.263 1.603 ( 0.180 1.366 0.421) 1.441 1.627 ( 2.602 0.351 0.340) 2.647 1.683 ( -0.216 -0.961 2.309) 2.510 1.710 ( 0.955 2.130 -2.901) 3.724 1.799 ( 5.332 3.094 -0.289) 6.171 1.877 ( 1.400 3.714 0.430) 3.993 1.901 ( -0.198 -1.011 2.021) 2.269 2.095 ( -0.170 3.132 0.007) 3.137 2.156 ( -0.403 -1.145 -2.451) 2.735 2.227 ( -2.466 0.917 -1.637) 3.099 2.242 ( -4.270 1.224 1.773) 4.783 2.317 ( -4.054 0.684 -1.351) 4.328 2.383 ( -2.590 2.642 -0.162) 3.704 2.439 ( 1.792 2.451 -0.760) 3.130 2.474 ( 1.450 4.026 1.619) 4.575 2.540 ( 2.127 1.801 -1.527) 3.178 2.575 ( 2.370 1.599 1.764) 3.359 2.598 ( -0.465 0.927 1.385) 1.730 2.637 ( 1.916 -1.979 -2.129) 3.481 2.708 ( -0.173 -0.285 0.412) 0.530 2.761 ( 0.479 1.536 -1.232) 2.026 2.790 ( 0.690 1.739 -0.187) 1.880 2.854 ( 0.355 -0.495 -0.298) 0.678 2.877 ( 2.873 1.265 0.067) 3.140 2.932 ( 1.077 -1.688 1.448) 2.471 3.070 ( -1.656 0.182 -0.580) 1.764 3.120 ( -2.253 1.009 0.579) 2.536 3.278 ( -1.695 -0.576 -0.353) 1.824 3.323 ( 1.031 0.920 0.262) 1.406 3.550 ( 1.397 -3.088 -0.038) 3.390 3.570 ( 1.790 -3.527 -0.010) 3.955 3.702 ( -0.694 -3.426 -0.412) 3.520 3.738 ( -1.672 -1.589 0.708) 2.413 4.133 ( -5.345 3.150 0.666) 6.240 4.180 ( -2.541 4.417 -1.199) 5.235 4.526 ( 1.505 -5.802 -0.606) 6.025 4.574 ( -0.542 -3.007 1.256) 3.304 7.760 ( -0.724 -1.355 1.457) 2.117 7.783 ( -0.212 -0.787 0.504) 0.959 7.819 ( 0.606 0.050 -1.052) 1.215 7.889 ( -2.512 -1.910 -2.401) 3.965 8.013 ( 2.441 3.427 -0.537) 4.242 8.096 ( 2.418 0.148 -0.476) 2.468 8.121 ( 2.500 1.275 2.117) 3.516 8.179 ( 2.308 1.137 -0.677) 2.660 8.277 ( -2.425 -0.087 0.806) 2.556 8.337 ( -3.728 1.428 1.173) 4.160 8.353 ( 0.649 -1.740 0.537) 1.934 8.384 ( 1.274 -0.086 -1.205) 1.756 8.440 ( -1.687 -0.088 1.567) 2.304 8.545 ( 1.350 0.467 0.297) 1.459 8.557 ( 0.079 1.130 -0.200) 1.150 8.594 ( 2.346 -1.840 0.107) 2.983 8.669 ( -3.855 1.092 -0.724) 4.071 8.717 ( -0.070 -1.660 -1.518) 2.251 8.807 ( 0.519 3.959 0.423) 4.015 8.917 ( -0.298 2.477 -0.211) 2.504 9.144 ( 0.384 1.905 0.687) 2.062 9.183 ( 2.548 3.305 -1.347) 4.385 9.286 ( 1.145 2.452 2.767) 3.870 9.353 ( 3.028 2.274 -2.887) 4.762 9.481 ( 0.679 -0.616 0.346) 0.980 9.554 ( 0.943 2.858 0.149) 3.013 9.688 ( -0.219 -4.012 -1.978) 4.478 9.754 ( 3.246 0.966 -1.683) 3.782 9.845 ( -3.009 -1.212 0.737) 3.327 9.931 ( -2.264 0.459 0.550) 2.374 9.990 ( -1.049 -0.782 1.828) 2.247 10.101 ( -1.659 -1.191 0.048) 2.043 ======================= Grid point 61 (28/44) ======================= q-point: (-0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.742 5.212 7.004) 8.762 0.565 ( 1.265 6.321 2.982) 7.103 0.702 ( -0.668 3.690 -0.583) 3.795 0.725 ( 1.069 1.567 -0.733) 2.034 0.741 ( 1.191 0.678 0.430) 1.437 0.744 ( 0.861 0.373 -1.351) 1.645 0.750 ( 1.024 3.269 -1.992) 3.962 0.777 ( -1.487 1.307 -1.509) 2.489 0.803 ( 1.634 2.927 0.391) 3.375 0.833 ( 2.183 4.557 0.038) 5.053 0.859 ( -0.957 2.306 -1.103) 2.730 0.911 ( -2.423 2.865 -1.950) 4.228 0.985 ( -0.965 3.647 -1.913) 4.230 1.029 ( -1.508 1.149 -2.049) 2.791 1.066 ( 1.814 0.268 2.430) 3.044 1.144 ( 1.615 3.616 2.456) 4.660 1.161 ( 0.623 0.023 -0.549) 0.831 1.187 ( -1.280 -0.749 0.490) 1.562 1.245 ( 0.612 0.408 1.249) 1.450 1.247 ( -2.537 2.122 1.326) 3.563 1.291 ( 1.442 -0.550 2.249) 2.727 1.319 ( 2.420 0.790 -1.555) 2.983 1.345 ( -0.763 0.267 1.700) 1.882 1.385 ( 1.934 2.863 0.797) 3.546 1.430 ( -2.863 -0.461 -0.285) 2.914 1.490 ( 1.461 4.088 -1.483) 4.587 1.538 ( 2.227 1.486 -1.788) 3.220 1.567 ( -2.677 -1.161 -0.467) 2.955 1.644 ( 2.216 3.627 -2.813) 5.097 1.669 ( 1.730 3.277 0.006) 3.706 1.753 ( 3.206 -1.565 3.283) 4.848 1.817 ( 0.886 4.386 -0.930) 4.571 1.829 ( -0.467 4.592 1.462) 4.842 1.911 ( -0.790 -1.690 1.440) 2.357 1.992 ( -5.085 2.977 -0.867) 5.956 2.057 ( -9.689 7.253 -2.128) 12.289 2.179 ( 2.113 0.152 0.428) 2.161 2.230 ( 0.667 -1.420 0.018) 1.569 2.259 ( -1.345 -1.837 -1.847) 2.932 2.327 ( -4.124 -0.277 0.895) 4.229 2.433 ( 2.489 2.834 -0.048) 3.772 2.445 ( 2.753 4.407 0.732) 5.247 2.539 ( 1.674 3.094 -0.325) 3.533 2.574 ( 0.533 2.534 1.963) 3.250 2.593 ( -0.997 -0.189 1.186) 1.561 2.636 ( -2.131 0.727 -0.037) 2.252 2.713 ( 1.182 1.302 0.668) 1.881 2.738 ( 0.512 1.822 -1.043) 2.161 2.761 ( 1.179 3.847 0.090) 4.024 2.819 ( -1.045 3.097 -1.409) 3.559 2.882 ( 1.579 3.546 -1.111) 4.038 2.954 ( -2.715 0.018 0.960) 2.880 3.066 ( 0.174 -3.602 0.218) 3.613 3.107 ( -0.839 -2.818 0.024) 2.940 3.258 ( -0.770 -0.131 1.148) 1.389 3.321 ( 0.503 0.446 -1.057) 1.253 3.633 ( 4.198 -2.103 0.389) 4.711 3.666 ( 4.316 -2.113 -0.233) 4.811 3.753 ( -0.674 -5.748 -0.442) 5.804 3.759 ( -0.766 -4.451 0.443) 4.538 3.975 ( -6.718 7.292 2.330) 10.185 4.051 ( -3.455 7.550 -5.134) 9.762 4.626 ( -1.440 -7.405 3.567) 8.345 4.648 ( 2.510 -6.048 -1.356) 6.687 7.758 ( -1.544 -0.776 1.339) 2.186 7.805 ( 0.707 -0.822 -0.868) 1.389 7.835 ( 1.077 -0.984 -0.739) 1.635 7.881 ( -0.490 -0.614 -1.652) 1.829 7.995 ( 1.679 3.528 0.377) 3.925 8.098 ( -0.690 2.277 -1.877) 3.030 8.145 ( 1.492 -0.205 0.353) 1.547 8.182 ( -1.005 1.285 -0.696) 1.773 8.248 ( 3.395 1.198 2.439) 4.348 8.307 ( -0.957 -1.673 1.675) 2.554 8.383 ( -0.225 -1.821 -0.440) 1.887 8.410 ( 2.450 0.153 -0.335) 2.478 8.440 ( -0.815 -0.953 1.319) 1.820 8.522 ( -0.390 2.511 -0.453) 2.581 8.532 ( -0.387 1.984 0.012) 2.021 8.578 ( -6.522 1.204 -0.794) 6.680 8.669 ( 1.553 -2.992 4.489) 5.614 8.737 ( 1.478 -1.060 -2.305) 2.936 8.768 ( 0.937 3.532 0.400) 3.676 8.887 ( -2.583 -1.167 -1.440) 3.179 9.093 ( -0.589 6.456 1.369) 6.626 9.147 ( 0.730 4.405 -1.943) 4.869 9.261 ( 0.556 1.981 -0.044) 2.058 9.324 ( 1.104 4.702 -4.512) 6.610 9.492 ( -2.505 4.804 2.333) 5.898 9.499 ( 3.071 2.699 -2.382) 4.732 9.752 ( 1.253 -4.517 0.398) 4.705 9.798 ( 2.352 -1.788 -1.441) 3.287 9.845 ( 0.065 -2.148 0.617) 2.236 9.891 ( -2.898 0.249 0.023) 2.909 9.991 ( -0.244 -0.376 2.658) 2.695 10.090 ( -3.011 -1.769 0.075) 3.493 ======================= Grid point 62 (29/44) ======================= q-point: (-0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 3.751 4.361 11.647) 12.990 0.494 ( 0.085 8.194 5.724) 9.996 0.594 ( -1.683 7.882 -2.283) 8.377 0.649 ( -0.965 5.137 -5.461) 7.559 0.703 ( -2.038 2.981 0.808) 3.700 0.736 ( 1.510 1.125 -2.178) 2.880 0.756 ( 0.196 -0.138 1.473) 1.493 0.768 ( -0.456 0.419 -0.051) 0.621 0.790 ( 0.511 2.525 0.385) 2.605 0.803 ( 1.141 1.915 -0.710) 2.339 0.821 ( -0.991 2.356 1.797) 3.124 0.860 ( 0.406 1.572 -1.343) 2.107 0.936 ( 1.651 2.835 2.547) 4.154 0.973 ( -1.959 2.517 -1.207) 3.410 1.037 ( 1.181 5.847 4.111) 7.244 1.132 ( -0.074 1.893 -2.029) 2.776 1.171 ( -2.453 -1.074 -0.107) 2.679 1.190 ( 0.412 -0.467 1.975) 2.071 1.200 ( 2.034 1.206 2.139) 3.189 1.249 ( -2.073 3.000 -0.799) 3.733 1.264 ( 1.557 1.078 -0.031) 1.894 1.324 ( -1.406 1.149 0.550) 1.898 1.351 ( 0.741 -0.703 0.165) 1.034 1.386 ( 0.114 2.224 -9.352) 9.613 1.423 ( 1.658 0.064 0.647) 1.781 1.467 ( 2.053 0.173 0.298) 2.082 1.520 ( 0.743 3.038 -4.324) 5.337 1.524 ( -2.635 0.669 -2.053) 3.407 1.595 ( -3.951 4.559 0.274) 6.039 1.611 ( 1.503 4.725 -0.580) 4.992 1.703 ( -0.138 5.962 2.450) 6.448 1.757 ( 0.272 6.295 -1.584) 6.497 1.804 ( 1.029 2.071 1.999) 3.057 1.860 ( -1.024 2.241 -1.992) 3.168 1.981 ( 0.304 -4.592 2.518) 5.246 1.987 ( 0.850 -1.962 1.421) 2.568 2.216 ( -0.544 -1.445 0.974) 1.826 2.244 ( 1.253 -2.990 -1.271) 3.482 2.297 ( -2.846 -3.219 1.899) 4.697 2.325 ( 1.762 -3.501 0.251) 3.928 2.411 ( -0.853 3.201 0.492) 3.349 2.426 ( 0.933 2.326 -0.195) 2.514 2.492 ( 2.372 4.378 0.713) 5.030 2.511 ( -1.042 5.109 -0.093) 5.215 2.605 ( -0.763 1.605 0.822) 1.958 2.616 ( 1.903 0.384 0.232) 1.955 2.669 ( 0.504 5.102 1.057) 5.235 2.707 ( -2.943 3.020 -0.728) 4.279 2.721 ( -1.120 2.654 2.063) 3.543 2.775 ( 0.332 1.882 -2.492) 3.140 2.869 ( 4.904 3.130 -1.333) 5.968 2.881 ( -3.581 1.914 -2.094) 4.568 3.129 ( -0.020 -4.509 1.998) 4.932 3.167 ( 0.157 -4.566 -1.058) 4.690 3.274 ( 0.858 -1.294 2.027) 2.554 3.315 ( -0.543 0.175 -1.545) 1.646 3.686 ( 0.380 -0.200 1.330) 1.398 3.713 ( -0.247 -0.365 -0.834) 0.944 3.783 ( -0.734 5.380 1.752) 5.706 3.817 ( 0.032 -4.241 -0.298) 4.252 3.854 ( -0.646 -2.102 -0.325) 2.223 3.906 ( 3.274 9.113 -6.973) 11.933 4.699 ( -5.313 -8.121 5.834) 11.323 4.760 ( 1.547 -6.516 -0.714) 6.735 7.758 ( -0.217 -0.677 1.381) 1.554 7.807 ( -0.568 -0.213 -2.989) 3.050 7.852 ( -0.415 -0.259 0.909) 1.032 7.890 ( 2.351 0.766 -2.353) 3.413 7.968 ( 1.440 3.820 0.990) 4.200 8.003 ( -3.213 4.210 -2.133) 5.709 8.148 ( -1.765 -1.218 1.613) 2.684 8.191 ( 1.759 -0.920 -1.798) 2.679 8.336 ( 1.715 -2.455 1.903) 3.548 8.339 ( 5.214 -1.160 1.616) 5.580 8.386 ( -0.659 0.201 0.271) 0.740 8.420 ( -1.131 1.864 -1.651) 2.735 8.441 ( -0.741 -0.925 1.302) 1.761 8.474 ( -1.099 0.367 -1.280) 1.726 8.506 ( -0.756 1.257 0.458) 1.536 8.510 ( -0.159 0.590 0.508) 0.795 8.710 ( -3.182 -1.658 4.348) 5.637 8.735 ( 1.398 0.990 2.458) 2.996 8.776 ( 2.096 1.151 0.578) 2.460 8.890 ( -1.346 -4.912 -4.247) 6.631 8.988 ( -0.223 7.655 0.212) 7.661 9.074 ( 1.079 6.512 -5.407) 8.533 9.250 ( 0.089 1.227 -1.193) 1.714 9.260 ( 0.985 4.052 -3.102) 5.197 9.394 ( -2.729 4.949 2.894) 6.350 9.466 ( 2.668 6.404 -3.582) 7.807 9.801 ( -1.428 -2.883 2.304) 3.957 9.855 ( -1.497 -0.256 0.169) 1.528 9.859 ( -0.244 -3.187 -0.593) 3.251 9.891 ( 3.429 -0.181 -1.520) 3.755 10.031 ( 1.870 -3.069 3.805) 5.234 10.071 ( -3.481 -2.329 0.346) 4.203 ======================= Grid point 65 (30/44) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 4.656 0.000 3.894) 6.070 0.618 ( 0.406 0.000 -1.499) 1.553 0.635 ( -0.836 -0.000 0.460) 0.954 0.661 ( 1.767 0.000 -4.791) 5.106 0.702 ( 2.155 0.000 0.674) 2.258 0.722 ( 3.754 0.000 -0.476) 3.784 0.799 ( 0.878 0.000 0.603) 1.065 0.823 ( 6.392 0.000 -1.541) 6.575 0.845 ( 6.287 0.000 -1.137) 6.389 0.899 ( 2.559 0.000 1.372) 2.903 0.937 ( 5.022 0.000 0.684) 5.069 0.955 ( 2.556 0.000 0.754) 2.665 1.046 ( 1.326 0.000 -2.101) 2.484 1.069 ( 1.994 0.000 1.368) 2.419 1.081 ( 0.172 0.000 -1.904) 1.912 1.131 ( -0.466 -0.000 1.149) 1.240 1.194 ( 0.161 0.000 3.439) 3.442 1.214 ( 2.414 0.000 0.545) 2.475 1.250 ( -1.678 -0.000 -1.748) 2.423 1.256 ( -1.574 -0.000 0.436) 1.633 1.290 ( 2.036 0.000 0.057) 2.037 1.311 ( 0.686 0.000 -1.874) 1.995 1.358 ( 0.734 0.000 -1.679) 1.832 1.362 ( 0.344 0.000 1.992) 2.021 1.410 ( -4.372 -0.000 3.308) 5.482 1.435 ( 1.626 0.000 -3.522) 3.879 1.602 ( 1.077 0.000 3.265) 3.438 1.659 ( 4.481 0.000 2.707) 5.235 1.704 ( 3.053 0.000 -2.090) 3.700 1.718 ( -0.099 -0.000 0.666) 0.673 1.805 ( 0.443 0.000 -1.294) 1.368 1.819 ( -1.152 -0.000 -2.115) 2.409 1.970 ( 7.648 0.000 0.243) 7.652 1.996 ( 2.180 0.000 1.082) 2.433 1.998 ( 10.834 0.000 0.893) 10.871 2.109 ( 2.976 0.000 0.425) 3.007 2.210 ( 1.546 0.000 -2.634) 3.054 2.236 ( 1.174 0.000 -0.761) 1.399 2.293 ( -2.175 -0.000 -3.161) 3.837 2.380 ( 2.015 0.000 2.398) 3.132 2.451 ( 1.253 0.000 0.817) 1.496 2.461 ( 4.740 0.000 -1.066) 4.858 2.540 ( -1.486 -0.000 -1.823) 2.352 2.595 ( 1.452 0.000 1.895) 2.387 2.658 ( 1.014 0.000 -1.168) 1.547 2.687 ( -0.471 -0.000 2.511) 2.555 2.717 ( 1.788 0.000 -1.917) 2.622 2.739 ( 4.006 0.000 -1.032) 4.136 2.758 ( 7.545 0.000 1.983) 7.802 2.798 ( 5.003 0.000 -0.109) 5.004 2.840 ( -0.566 -0.000 -0.235) 0.613 2.843 ( 1.271 0.000 0.863) 1.536 3.035 ( -2.744 -0.000 -1.197) 2.993 3.163 ( 2.607 0.000 0.654) 2.688 3.221 ( -0.670 -0.000 -0.611) 0.907 3.325 ( -1.404 -0.000 0.755) 1.594 3.598 ( -2.117 -0.000 -0.467) 2.168 3.627 ( -8.424 -0.000 -0.093) 8.424 3.644 ( -6.449 -0.000 0.168) 6.451 3.710 ( -1.792 -0.000 1.250) 2.185 4.115 ( 5.289 0.000 -1.005) 5.384 4.174 ( 6.650 0.000 -3.306) 7.427 4.491 ( -5.220 -0.000 2.448) 5.766 4.603 ( -7.707 -0.000 1.978) 7.957 7.736 ( -0.898 -0.000 -0.986) 1.333 7.773 ( 0.085 0.000 0.077) 0.115 7.847 ( -1.889 -0.000 -0.633) 1.992 7.867 ( -3.116 -0.000 0.971) 3.264 8.056 ( 5.116 0.000 1.702) 5.392 8.072 ( 1.367 0.000 -2.208) 2.597 8.124 ( 1.873 0.000 -0.344) 1.905 8.187 ( 0.951 0.000 1.163) 1.502 8.268 ( 2.084 0.000 0.009) 2.084 8.316 ( -0.958 -0.000 3.556) 3.682 8.343 ( -1.936 -0.000 -1.796) 2.641 8.406 ( -0.393 -0.000 -0.609) 0.725 8.484 ( -0.772 -0.000 0.641) 1.004 8.535 ( -1.909 -0.000 2.345) 3.024 8.577 ( -0.581 -0.000 -1.123) 1.264 8.588 ( 0.329 0.000 -1.341) 1.381 8.614 ( 3.806 0.000 1.394) 4.053 8.693 ( 0.587 0.000 -3.601) 3.648 8.974 ( 0.864 0.000 0.572) 1.037 9.001 ( 3.847 0.000 -0.669) 3.905 9.151 ( 1.375 0.000 -0.520) 1.470 9.158 ( 2.450 0.000 3.343) 4.144 9.246 ( 4.443 0.000 -0.038) 4.443 9.387 ( 6.707 0.000 -9.758) 11.841 9.426 ( 3.144 0.000 1.012) 3.303 9.496 ( 4.147 0.000 2.265) 4.726 9.665 ( -4.149 -0.000 -0.578) 4.189 9.797 ( -1.926 -0.000 0.296) 1.949 9.854 ( -2.278 -0.000 4.389) 4.945 9.932 ( -0.570 -0.000 2.743) 2.802 10.001 ( 0.097 0.000 -2.890) 2.892 10.082 ( -1.277 -0.000 -0.232) 1.298 ======================= Grid point 66 (31/44) ======================= q-point: ( 0.43 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.934 2.154 0.136) 2.352 0.624 ( 1.661 -0.108 1.106) 1.998 0.657 ( 2.570 -1.606 -0.959) 3.178 0.687 ( 2.499 -0.355 -1.389) 2.881 0.738 ( 1.971 -0.399 0.828) 2.175 0.760 ( 1.850 -0.550 -0.502) 1.994 0.799 ( 1.246 1.617 -0.114) 2.044 0.879 ( 3.180 0.855 -1.618) 3.669 0.922 ( 4.291 1.133 0.153) 4.441 0.928 ( 3.295 3.020 0.477) 4.494 0.957 ( 3.475 0.735 1.616) 3.902 1.025 ( 1.058 1.774 -2.024) 2.892 1.026 ( 1.188 -1.016 0.363) 1.605 1.082 ( 1.572 1.123 -1.466) 2.425 1.093 ( 2.669 1.915 -0.670) 3.353 1.139 ( 1.005 0.366 1.267) 1.658 1.193 ( -1.103 1.857 2.092) 3.006 1.214 ( -1.011 0.971 0.020) 1.402 1.230 ( 0.480 -0.668 1.939) 2.106 1.257 ( -1.679 2.373 -1.271) 3.172 1.274 ( 2.166 -1.485 0.470) 2.668 1.326 ( 0.236 -0.847 0.505) 1.013 1.346 ( -2.068 -0.002 0.707) 2.186 1.381 ( 0.647 -1.660 0.081) 1.783 1.412 ( -2.515 -4.478 1.709) 5.413 1.463 ( 1.315 -1.692 -2.891) 3.598 1.601 ( -0.390 0.696 1.971) 2.127 1.648 ( -1.324 2.103 0.077) 2.486 1.705 ( 0.288 2.812 0.476) 2.867 1.746 ( 1.731 0.304 0.334) 1.789 1.748 ( 0.309 4.216 -0.170) 4.230 1.852 ( 0.328 -2.013 -0.116) 2.043 1.965 ( 7.999 8.947 1.015) 12.044 1.999 ( 2.712 3.024 -0.333) 4.076 2.111 ( 0.312 -0.628 -2.244) 2.352 2.189 ( 1.539 -1.341 -1.111) 2.324 2.239 ( 0.669 1.820 -1.923) 2.731 2.254 ( 1.803 -0.186 1.357) 2.264 2.296 ( 3.904 -1.552 1.864) 4.596 2.414 ( 2.793 -1.380 -2.197) 3.812 2.462 ( -1.940 1.079 -0.370) 2.250 2.517 ( 1.289 -0.817 -1.126) 1.896 2.533 ( 4.132 -0.481 -0.296) 4.171 2.596 ( -0.451 0.658 1.722) 1.898 2.651 ( 1.658 2.705 0.974) 3.318 2.692 ( 1.449 0.176 0.287) 1.488 2.722 ( -0.195 4.397 -0.525) 4.432 2.761 ( 2.123 -1.544 -0.631) 2.700 2.810 ( 2.355 1.278 -1.164) 2.922 2.853 ( 3.314 -0.102 0.661) 3.381 2.874 ( 0.979 -1.626 1.037) 2.163 2.908 ( 4.179 -0.280 1.110) 4.333 3.046 ( 3.497 -1.159 -0.542) 3.723 3.187 ( 0.248 1.631 -0.688) 1.787 3.223 ( -0.272 -2.032 -1.302) 2.428 3.312 ( -0.259 -1.308 1.254) 1.830 3.506 ( -7.280 0.218 -0.858) 7.333 3.514 ( -6.768 -0.428 1.068) 6.865 3.622 ( -1.676 -2.245 -0.219) 2.810 3.696 ( -2.668 -1.446 0.610) 3.095 4.161 ( 1.289 0.057 -0.994) 1.629 4.238 ( 2.103 0.079 -0.517) 2.167 4.439 ( -2.461 -0.846 -0.264) 2.615 4.526 ( -4.649 -0.819 1.756) 5.036 7.732 ( -0.282 -0.558 0.676) 0.921 7.775 ( -0.126 0.100 0.575) 0.597 7.820 ( -1.007 -0.040 -0.744) 1.252 7.838 ( -2.825 -1.476 -1.281) 3.435 8.088 ( 2.174 0.550 -1.753) 2.847 8.100 ( 2.239 1.478 1.042) 2.878 8.142 ( 1.447 0.333 0.809) 1.691 8.206 ( 2.978 0.444 -0.712) 3.094 8.285 ( -1.420 0.595 1.611) 2.228 8.324 ( 1.479 -0.631 1.167) 1.987 8.329 ( -0.639 -0.922 1.111) 1.579 8.400 ( -0.775 0.185 -0.685) 1.051 8.469 ( -4.532 1.991 1.586) 5.198 8.494 ( 0.697 -1.913 0.122) 2.040 8.569 ( -0.214 0.569 -1.187) 1.334 8.598 ( 1.231 -0.163 -1.128) 1.678 8.669 ( 1.924 -0.690 -0.806) 2.197 8.700 ( 1.109 0.102 -1.489) 1.860 8.939 ( 1.060 4.985 0.852) 5.167 9.020 ( -0.155 2.888 -0.497) 2.935 9.164 ( 1.449 0.193 0.091) 1.464 9.209 ( 2.379 -0.626 1.261) 2.764 9.319 ( 6.877 -0.587 1.985) 7.182 9.414 ( 3.575 2.023 -5.187) 6.617 9.467 ( 0.842 -0.085 0.122) 0.855 9.582 ( 5.643 -0.928 0.549) 5.746 9.613 ( -2.238 -0.066 -0.706) 2.347 9.776 ( -1.475 -0.302 -0.373) 1.551 9.836 ( -1.736 0.475 1.616) 2.419 9.926 ( -2.350 -0.866 3.123) 4.003 9.980 ( -1.128 0.616 -1.214) 1.768 10.072 ( -1.350 -1.011 -0.879) 1.902 ======================= Grid point 67 (32/44) ======================= q-point: (-0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 1.371 4.127 2.235) 4.890 0.639 ( 0.607 0.634 0.346) 0.944 0.703 ( 1.538 -0.983 -0.163) 1.832 0.722 ( 1.671 -0.594 -0.041) 1.774 0.753 ( 0.471 0.632 0.612) 0.998 0.764 ( 0.137 1.073 -1.245) 1.649 0.814 ( 2.463 0.341 -0.073) 2.487 0.879 ( 0.117 1.438 -1.498) 2.080 0.899 ( 0.994 4.528 1.131) 4.772 0.942 ( 3.367 3.294 -0.774) 4.774 0.967 ( 0.513 5.493 -0.798) 5.574 1.013 ( 1.840 1.111 0.631) 2.240 1.033 ( -0.285 4.336 -0.738) 4.408 1.063 ( 0.789 0.884 -0.762) 1.409 1.097 ( 2.419 1.865 -1.394) 3.357 1.142 ( 0.815 0.046 -0.272) 0.860 1.168 ( -1.227 -0.204 1.008) 1.601 1.211 ( -2.407 -0.357 -0.725) 2.539 1.220 ( 2.831 1.094 2.234) 3.769 1.267 ( 1.709 -1.268 2.077) 2.974 1.304 ( -2.285 1.203 0.924) 2.743 1.320 ( -0.026 -1.087 0.566) 1.226 1.350 ( 2.272 -0.942 -0.601) 2.532 1.391 ( -2.473 -1.850 1.476) 3.423 1.450 ( 0.221 -1.956 0.271) 1.987 1.496 ( -0.671 -2.964 -1.008) 3.201 1.554 ( -2.702 1.863 -0.196) 3.288 1.622 ( -0.789 3.312 -0.591) 3.455 1.679 ( 1.228 -0.829 1.933) 2.435 1.726 ( 2.597 2.748 2.077) 4.314 1.753 ( 1.024 0.942 -0.559) 1.500 1.862 ( -0.975 -0.648 -0.528) 1.285 1.961 ( 5.411 5.761 0.892) 7.953 1.986 ( 4.785 5.420 -1.144) 7.320 2.133 ( -2.129 6.405 -1.663) 6.952 2.153 ( 2.350 -0.181 -1.260) 2.672 2.218 ( 1.559 2.385 0.041) 2.850 2.234 ( -2.428 1.501 0.295) 2.870 2.299 ( -2.081 3.892 0.824) 4.490 2.353 ( -5.784 2.388 -1.347) 6.401 2.510 ( 4.705 -0.035 0.578) 4.740 2.546 ( 2.767 0.811 -1.057) 3.071 2.577 ( 0.164 -1.148 1.927) 2.249 2.600 ( 1.134 0.971 -1.272) 1.961 2.621 ( -1.570 4.310 0.986) 4.692 2.637 ( -0.630 0.880 -0.500) 1.193 2.724 ( 1.896 0.270 0.155) 1.922 2.778 ( 0.021 0.678 -1.075) 1.272 2.842 ( 3.641 1.372 -0.335) 3.906 2.867 ( 1.550 0.701 0.164) 1.709 2.925 ( 1.486 -1.116 1.011) 2.116 2.958 ( 5.894 2.049 0.622) 6.271 3.043 ( -3.378 1.498 -0.879) 3.798 3.105 ( -4.486 3.437 0.619) 5.685 3.257 ( -0.111 -0.469 0.622) 0.787 3.338 ( 0.177 0.280 -0.937) 0.993 3.493 ( -0.129 -7.521 -0.511) 7.540 3.512 ( -0.234 -6.975 0.096) 6.980 3.641 ( -1.031 -3.177 0.185) 3.345 3.682 ( -2.850 -1.925 0.289) 3.451 4.130 ( -1.964 3.767 0.761) 4.316 4.202 ( -2.021 3.846 -1.415) 4.569 4.469 ( 0.937 -4.160 0.016) 4.264 4.519 ( -1.443 -3.543 0.547) 3.864 7.738 ( -0.747 -0.656 1.444) 1.753 7.779 ( 0.297 -0.755 1.253) 1.493 7.809 ( -0.711 -0.640 -2.221) 2.418 7.841 ( -0.197 -2.080 -1.253) 2.436 8.089 ( 1.969 2.945 -0.432) 3.569 8.107 ( 0.266 0.258 0.308) 0.482 8.155 ( 1.522 0.160 -0.095) 1.534 8.232 ( -0.619 0.602 -1.605) 1.822 8.274 ( 2.732 0.636 0.987) 2.973 8.316 ( -2.765 2.226 3.418) 4.928 8.348 ( 1.059 -0.651 0.255) 1.269 8.383 ( -0.332 -1.289 -0.394) 1.388 8.421 ( -1.022 -0.367 0.948) 1.442 8.523 ( -1.778 -0.688 -3.074) 3.617 8.569 ( -0.140 -2.097 2.861) 3.550 8.603 ( 0.940 1.394 -0.868) 1.893 8.670 ( 1.211 2.041 -1.932) 3.060 8.709 ( 0.356 -0.051 -0.705) 0.791 8.888 ( 1.076 5.130 1.250) 5.389 8.951 ( -1.366 4.966 -0.358) 5.163 9.172 ( 0.530 0.964 1.118) 1.569 9.229 ( 0.919 0.466 -1.790) 2.065 9.384 ( 2.225 6.662 2.638) 7.503 9.428 ( 2.761 2.684 -2.782) 4.750 9.473 ( 3.236 -3.820 0.974) 5.100 9.613 ( 1.241 3.084 -0.139) 3.328 9.631 ( 0.644 -3.207 -1.518) 3.606 9.769 ( -4.882 -1.883 0.324) 5.243 9.813 ( 3.688 1.146 -1.439) 4.122 9.897 ( -3.433 -0.020 0.183) 3.438 9.973 ( -0.636 -0.962 2.850) 3.075 10.062 ( -1.798 -0.750 -0.769) 2.094 ======================= Grid point 68 (33/44) ======================= q-point: (-0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 2.109 4.038 5.679) 7.281 0.621 ( -0.967 1.941 -0.145) 2.174 0.718 ( 0.081 0.912 -0.084) 0.920 0.739 ( -0.079 -0.693 0.046) 0.699 0.746 ( 0.239 0.647 -0.467) 0.834 0.756 ( -0.064 0.049 -0.861) 0.864 0.823 ( 1.482 3.853 -0.014) 4.128 0.831 ( -0.846 5.413 -0.663) 5.519 0.855 ( 1.422 3.561 -0.224) 3.841 0.879 ( -1.503 4.236 -2.133) 4.975 0.922 ( -1.534 4.008 -0.666) 4.343 0.934 ( 1.186 4.564 -0.651) 4.761 1.010 ( -1.831 2.723 0.259) 3.292 1.043 ( 1.532 2.525 -2.451) 3.838 1.117 ( 3.080 1.582 1.182) 3.659 1.149 ( -2.615 -0.628 -1.162) 2.929 1.161 ( 0.783 -0.568 0.480) 1.080 1.185 ( -0.291 0.118 -0.813) 0.871 1.249 ( -1.401 1.684 1.712) 2.780 1.271 ( 2.000 -0.157 2.042) 2.863 1.308 ( 1.226 -0.455 1.307) 1.849 1.322 ( -0.679 -1.080 0.598) 1.409 1.381 ( -1.687 2.412 0.079) 2.944 1.386 ( 0.981 -0.320 0.641) 1.215 1.456 ( 2.253 0.356 3.326) 4.033 1.505 ( -1.929 -1.394 -0.261) 2.394 1.531 ( -0.252 -0.624 -1.692) 1.821 1.559 ( -0.614 3.457 -3.174) 4.733 1.695 ( -1.450 2.483 2.770) 3.992 1.728 ( 0.569 0.599 -0.362) 0.902 1.780 ( 2.002 -0.585 2.752) 3.453 1.855 ( -1.821 -1.604 -2.043) 3.172 1.934 ( -1.230 5.432 1.422) 5.748 1.969 ( 3.422 10.101 2.445) 10.941 1.992 ( 1.423 5.540 -2.900) 6.413 2.037 ( -4.034 7.432 -2.530) 8.827 2.208 ( -1.674 1.506 0.596) 2.329 2.231 ( 2.118 2.228 -1.356) 3.360 2.259 ( -3.475 0.425 0.156) 3.504 2.272 ( 3.142 -1.412 -1.004) 3.588 2.510 ( -0.504 4.492 1.454) 4.748 2.531 ( -0.876 4.710 -0.343) 4.803 2.571 ( 1.065 -0.409 1.685) 2.035 2.596 ( 0.509 1.313 -0.754) 1.597 2.601 ( 0.330 -0.869 1.102) 1.442 2.630 ( 0.830 0.962 -1.201) 1.748 2.739 ( 0.598 0.968 0.563) 1.269 2.763 ( 0.250 1.214 -1.173) 1.707 2.828 ( 0.339 3.464 0.934) 3.604 2.852 ( -1.020 3.327 -0.890) 3.591 2.927 ( -2.374 2.959 1.057) 3.938 2.963 ( 1.641 3.235 -1.817) 4.057 3.023 ( 1.818 -2.462 1.831) 3.566 3.054 ( -1.304 -2.766 -0.700) 3.137 3.257 ( 0.041 0.005 2.584) 2.584 3.319 ( -0.496 0.347 -2.461) 2.535 3.625 ( 1.313 -8.590 0.077) 8.690 3.632 ( -0.886 -8.308 -0.513) 8.371 3.669 ( -2.337 -2.487 0.899) 3.530 3.683 ( 1.731 -2.328 -0.308) 2.917 4.037 ( -0.024 7.662 2.219) 7.977 4.115 ( 0.700 5.909 -4.406) 7.404 4.536 ( -0.887 -4.555 2.764) 5.401 4.577 ( -0.027 -6.501 -0.857) 6.558 7.742 ( -0.033 -0.495 1.594) 1.669 7.792 ( -0.153 -0.804 -1.698) 1.885 7.823 ( 0.454 -1.511 0.685) 1.720 7.865 ( 0.129 -1.996 -1.725) 2.641 8.070 ( 1.614 3.412 0.890) 3.878 8.091 ( -1.824 1.123 -0.813) 2.291 8.160 ( -3.294 2.560 0.032) 4.172 8.185 ( 2.226 0.477 -1.638) 2.805 8.276 ( -1.501 -0.957 2.552) 3.112 8.320 ( 3.020 -0.001 -0.378) 3.044 8.390 ( 3.578 -1.138 1.842) 4.182 8.402 ( -2.056 -2.046 1.022) 3.075 8.432 ( 0.487 -1.273 0.003) 1.363 8.473 ( -2.494 1.426 -2.604) 3.878 8.570 ( -0.717 2.144 0.690) 2.364 8.584 ( 0.255 2.140 -0.348) 2.183 8.661 ( -0.270 0.797 2.320) 2.468 8.729 ( 1.418 -2.580 -3.386) 4.487 8.843 ( 0.698 3.557 1.461) 3.908 8.866 ( -1.255 4.580 -0.310) 4.759 9.154 ( -0.254 2.848 1.653) 3.303 9.211 ( -0.154 3.036 -2.694) 4.062 9.303 ( -0.827 4.959 2.648) 5.682 9.396 ( 1.548 5.009 -4.557) 6.947 9.527 ( -2.518 4.590 1.083) 5.346 9.573 ( 3.683 1.160 -2.070) 4.381 9.706 ( -2.125 -3.557 1.642) 4.457 9.732 ( 0.130 -4.785 0.531) 4.816 9.846 ( -3.219 -0.733 -0.440) 3.331 9.880 ( 4.995 0.141 -2.895) 5.775 9.993 ( 0.611 -0.977 3.836) 4.005 10.042 ( -1.923 -0.272 -0.161) 1.949 ======================= Grid point 69 (34/44) ======================= q-point: (-0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -0.485 3.294 4.324) 5.457 0.577 ( 1.671 2.902 2.494) 4.175 0.661 ( -2.367 6.670 -1.200) 7.179 0.701 ( -1.480 5.494 -1.493) 5.883 0.732 ( 0.191 2.054 -1.463) 2.529 0.747 ( -0.880 -0.592 0.469) 1.160 0.762 ( 0.446 -0.387 -0.300) 0.662 0.785 ( 0.942 3.941 -2.444) 4.732 0.804 ( -1.576 2.937 0.151) 3.337 0.842 ( -0.393 1.591 0.394) 1.685 0.853 ( -0.068 3.265 -0.958) 3.404 0.901 ( 0.693 1.782 -1.709) 2.564 0.968 ( 1.095 2.310 -0.060) 2.557 1.024 ( 2.077 2.155 -1.660) 3.423 1.117 ( 1.040 2.756 3.274) 4.404 1.121 ( -1.799 -0.571 -2.258) 2.943 1.163 ( -0.296 2.088 0.568) 2.184 1.197 ( -2.156 0.845 3.263) 4.002 1.215 ( 1.983 -0.428 -1.446) 2.491 1.269 ( -4.444 2.491 0.613) 5.132 1.300 ( 0.421 0.031 2.025) 2.069 1.306 ( 0.118 0.701 -0.954) 1.190 1.365 ( 1.609 0.060 1.919) 2.505 1.412 ( 2.901 0.475 -1.331) 3.227 1.464 ( -1.672 1.626 0.821) 2.472 1.473 ( -0.667 5.044 -3.709) 6.297 1.528 ( 2.045 0.223 -2.469) 3.213 1.546 ( 1.557 -1.521 1.206) 2.488 1.600 ( -5.277 5.505 0.899) 7.678 1.661 ( -2.086 2.848 0.665) 3.592 1.782 ( -1.980 4.356 1.426) 4.993 1.798 ( -3.449 2.403 -0.327) 4.216 1.863 ( 1.213 1.826 0.556) 2.262 1.906 ( -1.166 -3.448 0.719) 3.710 1.977 ( 8.238 6.576 0.030) 10.541 2.039 ( 7.609 3.374 -1.172) 8.405 2.182 ( -1.589 -1.893 1.467) 2.874 2.204 ( -3.759 -1.324 -0.604) 4.031 2.262 ( 4.186 -0.204 -1.246) 4.372 2.345 ( 3.851 -0.485 -0.384) 3.900 2.423 ( -3.105 2.945 0.650) 4.328 2.461 ( -1.465 3.950 -0.091) 4.214 2.546 ( -3.183 2.641 -0.643) 4.186 2.596 ( 0.938 1.816 1.227) 2.384 2.619 ( 1.201 -0.438 0.392) 1.337 2.630 ( 2.432 2.321 -0.805) 3.456 2.708 ( -0.738 1.677 1.046) 2.110 2.733 ( -0.170 3.380 -0.701) 3.456 2.761 ( -1.718 4.159 0.269) 4.508 2.802 ( 0.700 2.516 -0.782) 2.726 2.874 ( 0.428 2.628 -0.478) 2.705 2.963 ( 1.441 0.523 0.287) 1.559 3.065 ( -1.635 -2.997 0.231) 3.422 3.110 ( 1.833 -3.633 -0.192) 4.074 3.262 ( -0.423 -0.298 1.152) 1.263 3.314 ( 0.328 0.168 -0.911) 0.983 3.643 ( -4.538 -2.638 -0.077) 5.250 3.655 ( -3.950 -1.720 0.288) 4.317 3.744 ( 0.435 -5.902 0.170) 5.920 3.768 ( 0.894 -4.452 -0.201) 4.545 3.972 ( 6.108 8.146 1.953) 10.367 4.068 ( 6.437 6.104 -5.874) 10.639 4.576 ( -3.165 -4.268 4.681) 7.082 4.666 ( -0.967 -7.456 -0.381) 7.528 7.760 ( 1.021 -0.419 1.642) 1.979 7.798 ( 0.829 -0.403 -2.009) 2.210 7.835 ( -1.397 -0.559 0.999) 1.806 7.887 ( -0.036 -1.869 -2.666) 3.256 8.013 ( -2.646 3.655 -1.167) 4.661 8.048 ( 1.453 3.562 2.181) 4.423 8.115 ( -1.877 -0.469 1.232) 2.294 8.205 ( 1.115 0.323 -1.793) 2.136 8.288 ( -0.694 -1.907 0.471) 2.084 8.347 ( -0.713 -0.861 -1.955) 2.252 8.373 ( -2.587 -0.763 1.121) 2.921 8.415 ( -1.851 0.246 -1.192) 2.215 8.471 ( 2.212 -0.277 0.126) 2.232 8.480 ( 4.778 -0.232 2.125) 5.235 8.529 ( -0.070 2.325 0.157) 2.332 8.570 ( 3.773 2.444 -0.523) 4.526 8.648 ( -3.749 -1.597 3.878) 5.625 8.763 ( 0.887 -1.113 -0.948) 1.710 8.783 ( -2.587 2.217 -1.097) 3.579 8.864 ( 3.640 -0.442 -0.619) 3.719 9.087 ( -0.309 6.543 1.695) 6.766 9.146 ( -0.065 4.154 -2.099) 4.654 9.262 ( -0.759 2.229 0.507) 2.409 9.321 ( 0.682 4.803 -5.166) 7.086 9.435 ( -1.829 4.242 2.864) 5.436 9.560 ( 1.221 3.929 -2.875) 5.019 9.723 ( -2.522 -4.232 2.669) 5.603 9.800 ( -1.866 -2.596 -2.334) 3.958 9.845 ( 1.679 -2.105 0.576) 2.754 9.928 ( 2.856 -0.085 -1.860) 3.410 10.010 ( -1.460 0.559 1.729) 2.331 10.053 ( 2.586 -2.255 2.243) 4.099 ======================= Grid point 73 (35/44) ======================= q-point: ( 0.43 0.43 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.743 0.000 -0.609) 0.961 0.637 ( 1.737 0.000 -0.056) 1.738 0.683 ( 2.143 0.000 0.957) 2.347 0.712 ( 2.048 0.000 -1.404) 2.483 0.762 ( 1.539 0.000 0.789) 1.729 0.775 ( 1.034 0.000 -0.566) 1.179 0.828 ( 1.183 0.000 0.752) 1.402 0.888 ( -0.480 -0.000 -1.821) 1.883 0.978 ( 0.285 0.000 2.166) 2.185 0.997 ( 2.682 0.000 3.089) 4.091 0.999 ( 3.120 0.000 0.025) 3.121 1.049 ( 3.803 0.000 0.974) 3.925 1.063 ( 3.001 0.000 -2.690) 4.030 1.099 ( -0.219 -0.000 -0.027) 0.221 1.150 ( -0.616 -0.000 1.478) 1.601 1.161 ( 3.565 0.000 -0.271) 3.575 1.190 ( 0.023 0.000 -0.001) 0.023 1.206 ( -1.741 -0.000 0.490) 1.808 1.226 ( -1.222 -0.000 0.598) 1.361 1.260 ( -0.537 -0.000 -1.068) 1.196 1.273 ( -1.314 -0.000 1.614) 2.081 1.317 ( 0.371 0.000 1.877) 1.913 1.330 ( -0.059 -0.000 -0.064) 0.087 1.361 ( 0.033 0.000 0.165) 0.169 1.371 ( -0.309 -0.000 0.072) 0.317 1.448 ( -0.876 -0.000 -2.652) 2.793 1.608 ( 0.563 0.000 0.372) 0.675 1.624 ( -2.597 -0.000 -0.471) 2.639 1.704 ( -1.302 -0.000 -1.664) 2.113 1.736 ( -2.429 -0.000 1.241) 2.727 1.812 ( 0.980 0.000 0.103) 0.985 1.826 ( -0.130 -0.000 1.307) 1.313 2.036 ( 0.743 0.000 0.890) 1.160 2.082 ( 0.075 0.000 -3.736) 3.737 2.143 ( 4.943 0.000 2.269) 5.439 2.219 ( 3.540 0.000 0.935) 3.662 2.247 ( -0.171 -0.000 -0.131) 0.215 2.317 ( 3.203 0.000 0.836) 3.311 2.359 ( 5.036 0.000 0.007) 5.036 2.403 ( -2.498 -0.000 -3.508) 4.306 2.489 ( 1.117 0.000 1.827) 2.142 2.499 ( 3.598 0.000 -2.584) 4.429 2.570 ( 1.416 0.000 0.009) 1.416 2.583 ( -2.011 -0.000 0.652) 2.114 2.683 ( -0.129 -0.000 1.611) 1.616 2.691 ( -3.867 -0.000 0.120) 3.869 2.728 ( 2.507 0.000 -0.526) 2.561 2.788 ( 0.116 0.000 -2.205) 2.208 2.876 ( 2.430 0.000 0.246) 2.442 2.881 ( 3.093 0.000 -0.019) 3.093 2.899 ( 4.669 0.000 0.844) 4.745 2.980 ( 3.728 0.000 1.466) 4.006 3.127 ( 7.738 0.000 -0.347) 7.745 3.183 ( 0.315 0.000 -1.611) 1.641 3.237 ( 2.026 0.000 -0.399) 2.065 3.262 ( -3.843 -0.000 1.176) 4.019 3.402 ( -8.434 -0.000 1.342) 8.540 3.402 ( -6.812 -0.000 -1.567) 6.990 3.590 ( -0.783 -0.000 0.380) 0.870 3.651 ( -2.525 -0.000 -0.161) 2.531 4.176 ( 0.748 0.000 0.121) 0.758 4.251 ( -1.001 -0.000 -0.315) 1.049 4.417 ( 0.902 0.000 -1.136) 1.451 4.469 ( -3.299 -0.000 1.379) 3.576 7.728 ( -0.108 -0.000 1.285) 1.289 7.775 ( -0.665 -0.000 0.718) 0.979 7.800 ( -0.493 -0.000 -0.859) 0.991 7.802 ( -0.780 -0.000 -1.637) 1.813 8.120 ( -0.669 -0.000 1.806) 1.926 8.121 ( 2.596 0.000 -1.322) 2.913 8.156 ( 0.626 0.000 -0.055) 0.628 8.243 ( 1.066 0.000 -2.514) 2.730 8.279 ( 0.904 0.000 0.410) 0.993 8.326 ( 0.744 0.000 3.011) 3.102 8.345 ( 1.029 0.000 1.489) 1.810 8.382 ( -2.969 -0.000 1.101) 3.167 8.438 ( -2.496 -0.000 0.019) 2.496 8.475 ( 0.021 0.000 -1.159) 1.160 8.563 ( -0.645 -0.000 -0.226) 0.684 8.609 ( 1.521 0.000 -2.453) 2.886 8.699 ( 1.421 0.000 1.013) 1.745 8.715 ( 1.555 0.000 -1.728) 2.324 8.982 ( -0.129 -0.000 1.814) 1.819 9.041 ( 0.272 0.000 -1.557) 1.580 9.181 ( 0.855 0.000 0.819) 1.184 9.230 ( 0.794 0.000 -0.220) 0.824 9.395 ( 3.354 0.000 2.385) 4.116 9.444 ( 1.961 0.000 -5.548) 5.884 9.483 ( 2.575 0.000 1.565) 3.013 9.607 ( 0.979 0.000 1.536) 1.822 9.657 ( 4.278 0.000 -1.002) 4.393 9.732 ( -3.618 -0.000 -0.539) 3.658 9.845 ( 2.005 0.000 -0.840) 2.174 9.882 ( -4.410 -0.000 3.562) 5.668 9.964 ( -1.591 -0.000 0.734) 1.753 10.047 ( -0.951 -0.000 -1.841) 2.073 ======================= Grid point 74 (36/44) ======================= q-point: (-0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.067 1.823 1.025) 2.092 0.644 ( -0.807 0.243 -0.468) 0.964 0.707 ( 0.410 -0.932 0.642) 1.204 0.727 ( 0.139 -0.255 -0.840) 0.889 0.765 ( -0.589 0.877 0.489) 1.164 0.778 ( 0.447 0.717 -0.657) 1.070 0.843 ( 1.205 0.179 0.757) 1.434 0.873 ( -0.891 0.075 -1.877) 2.079 0.969 ( 0.342 2.830 2.181) 3.589 0.993 ( 0.282 2.925 0.846) 3.057 1.046 ( 1.263 0.645 1.937) 2.401 1.049 ( -2.416 2.103 0.952) 3.342 1.073 ( 0.622 4.514 -1.611) 4.833 1.097 ( 2.579 0.722 0.410) 2.710 1.133 ( -1.966 0.534 0.426) 2.082 1.156 ( -1.455 0.524 -1.295) 2.017 1.164 ( 1.390 2.423 -1.341) 3.098 1.172 ( -0.608 -0.020 -1.127) 1.280 1.254 ( 1.548 -1.948 2.927) 3.842 1.280 ( -1.133 -1.936 0.153) 2.248 1.282 ( 1.880 -0.178 1.961) 2.723 1.306 ( -0.699 0.352 0.481) 0.919 1.344 ( -1.891 -0.104 -0.029) 1.894 1.367 ( 2.609 -1.842 -0.644) 3.258 1.412 ( 0.365 -4.326 0.389) 4.359 1.435 ( -1.793 -1.354 -1.622) 2.771 1.580 ( 0.679 2.617 0.586) 2.766 1.617 ( -1.598 0.641 -2.035) 2.665 1.691 ( 1.369 -0.198 1.483) 2.028 1.724 ( -1.211 -1.739 -1.110) 2.392 1.799 ( 1.226 2.243 2.556) 3.615 1.834 ( -1.391 -0.361 -0.251) 1.458 2.028 ( -1.108 1.491 0.528) 1.931 2.069 ( 0.954 1.508 -2.839) 3.353 2.205 ( -2.284 0.110 2.586) 3.452 2.224 ( 3.799 2.493 1.616) 4.823 2.237 ( 3.032 4.615 -0.499) 5.545 2.297 ( -5.581 1.773 -3.622) 6.885 2.312 ( 0.354 5.060 1.998) 5.451 2.359 ( 0.927 5.853 -1.571) 6.130 2.518 ( -1.366 -2.842 1.516) 3.498 2.547 ( -2.139 0.338 0.085) 2.167 2.586 ( 4.716 -1.560 -1.504) 5.189 2.596 ( 0.343 -2.533 -1.766) 3.107 2.642 ( -0.347 2.404 1.792) 3.018 2.665 ( -0.852 2.828 0.353) 2.975 2.748 ( 1.134 -0.119 -0.139) 1.149 2.774 ( -0.838 0.078 -2.122) 2.283 2.884 ( -0.671 1.174 0.844) 1.594 2.897 ( 1.487 0.348 -0.362) 1.570 2.967 ( -1.295 0.457 1.269) 1.869 2.981 ( 0.581 -0.631 -0.381) 0.939 3.108 ( -3.450 7.115 0.505) 7.923 3.119 ( 3.667 7.138 -0.483) 8.039 3.269 ( 1.541 0.168 2.223) 2.711 3.327 ( -3.456 -1.392 -2.610) 4.549 3.371 ( 2.468 -9.089 0.450) 9.429 3.383 ( -1.440 -8.391 -0.404) 8.524 3.609 ( 1.179 -1.803 1.074) 2.407 3.632 ( -1.088 -1.321 -0.792) 1.886 4.176 ( 1.392 2.720 1.451) 3.383 4.214 ( -1.449 1.696 -1.581) 2.734 4.451 ( -0.989 -2.472 0.218) 2.671 4.454 ( 1.054 -1.797 -0.022) 2.084 7.734 ( 0.336 -0.120 1.586) 1.626 7.772 ( -0.060 -0.494 -0.063) 0.501 7.795 ( 0.136 -0.429 -1.082) 1.172 7.812 ( -0.041 -1.548 -1.025) 1.857 8.106 ( -1.457 0.461 1.305) 2.009 8.134 ( 0.959 1.228 -0.934) 1.817 8.176 ( 2.018 -0.505 0.426) 2.123 8.216 ( -1.882 0.888 -2.658) 3.376 8.302 ( -0.639 1.739 2.355) 2.997 8.331 ( -1.487 -0.209 0.659) 1.640 8.350 ( 0.373 -0.859 1.176) 1.504 8.362 ( 0.949 -0.582 2.175) 2.443 8.414 ( 0.070 0.404 -0.192) 0.452 8.492 ( 0.677 -1.190 -4.212) 4.429 8.554 ( -0.800 0.064 2.450) 2.578 8.620 ( 0.772 -0.137 -2.118) 2.258 8.702 ( -0.314 0.383 -0.031) 0.496 8.720 ( 0.842 1.562 -1.064) 2.069 8.959 ( -0.031 3.813 2.130) 4.368 9.006 ( -0.071 4.359 -1.583) 4.638 9.189 ( 0.257 0.531 1.536) 1.646 9.226 ( -0.919 -0.193 -1.313) 1.614 9.396 ( -4.087 -0.976 1.306) 4.401 9.470 ( 2.641 -0.886 -4.079) 4.939 9.546 ( 5.079 2.326 4.515) 7.183 9.629 ( 2.175 0.451 -1.352) 2.600 9.653 ( -1.284 1.366 -0.425) 1.922 9.684 ( -3.452 -0.424 -1.620) 3.836 9.828 ( -4.329 -0.426 2.163) 4.858 9.893 ( 5.043 0.343 -2.771) 5.765 9.960 ( -0.359 -1.060 4.224) 4.370 10.034 ( -0.958 -0.378 -1.851) 2.119 ======================= Grid point 75 (37/44) ======================= q-point: (-0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -1.462 1.549 1.136) 2.414 0.620 ( -1.089 0.675 0.849) 1.537 0.718 ( -1.801 -0.873 -0.475) 2.057 0.725 ( -0.279 -1.119 -0.217) 1.174 0.741 ( -0.980 0.961 0.329) 1.411 0.766 ( -0.063 1.636 -0.916) 1.876 0.837 ( -2.065 0.502 -0.729) 2.247 0.858 ( -0.329 0.747 -0.813) 1.152 0.911 ( -1.657 4.679 0.557) 4.995 0.939 ( -0.635 4.554 0.214) 4.603 0.960 ( -3.330 4.283 -0.564) 5.455 0.985 ( -0.705 5.557 -0.025) 5.602 1.035 ( -0.128 2.210 -0.686) 2.317 1.079 ( -2.374 1.306 0.003) 2.710 1.115 ( 0.575 0.633 -2.799) 2.927 1.147 ( -0.169 0.292 -0.224) 0.405 1.170 ( 0.964 -0.357 0.912) 1.374 1.195 ( 2.280 -0.553 0.667) 2.439 1.245 ( -2.387 1.754 -0.280) 2.975 1.290 ( -0.487 0.076 0.476) 0.685 1.298 ( -1.221 -1.474 3.023) 3.578 1.314 ( 0.432 -0.629 0.979) 1.242 1.343 ( 0.724 -0.979 -1.709) 2.099 1.424 ( -0.860 -0.954 -0.339) 1.329 1.442 ( 1.906 -3.096 0.264) 3.645 1.475 ( 0.676 -3.939 1.137) 4.155 1.556 ( 0.990 3.117 -0.004) 3.270 1.592 ( 2.190 2.577 0.210) 3.389 1.691 ( -2.752 0.462 0.768) 2.894 1.743 ( 0.284 1.531 0.228) 1.574 1.796 ( -0.034 0.799 2.118) 2.264 1.806 ( -1.754 -0.265 -0.714) 1.912 1.938 ( -5.936 5.536 0.587) 8.138 2.019 ( -4.512 5.096 -1.530) 6.976 2.108 ( 1.860 3.710 -0.090) 4.151 2.143 ( -4.827 3.988 -0.566) 6.287 2.217 ( -2.024 3.881 -0.204) 4.382 2.256 ( 3.481 3.723 -0.470) 5.118 2.305 ( 3.594 -0.250 0.763) 3.683 2.328 ( 4.776 2.795 -0.807) 5.592 2.504 ( -3.735 1.722 1.334) 4.324 2.528 ( -3.055 -3.703 -0.489) 4.826 2.580 ( -1.889 4.360 0.556) 4.784 2.623 ( 1.250 1.949 0.187) 2.323 2.626 ( 1.097 0.583 0.271) 1.272 2.642 ( 0.933 -0.501 -1.748) 2.044 2.758 ( -0.710 0.229 -2.054) 2.186 2.765 ( 0.833 0.320 -0.277) 0.934 2.842 ( -4.544 0.889 -0.529) 4.660 2.862 ( -2.007 2.723 1.189) 3.586 2.931 ( -1.486 -1.757 0.395) 2.335 2.968 ( -4.961 2.426 0.073) 5.523 3.030 ( 3.679 1.141 -0.225) 3.859 3.102 ( 3.014 3.614 0.777) 4.770 3.262 ( -1.218 -0.525 0.601) 1.456 3.320 ( 1.188 0.234 -0.246) 1.235 3.490 ( -1.051 -8.340 -0.283) 8.411 3.512 ( 0.932 -6.296 0.080) 6.366 3.644 ( 1.240 -2.385 0.014) 2.688 3.680 ( 2.672 -2.571 0.411) 3.731 4.142 ( 1.220 4.072 0.502) 4.280 4.192 ( 3.049 3.118 -1.277) 4.545 4.474 ( -1.664 -4.398 -0.417) 4.721 4.511 ( 1.778 -2.650 1.189) 3.406 7.751 ( 1.522 -0.174 2.006) 2.524 7.782 ( 0.792 -0.635 -1.547) 1.850 7.810 ( 0.069 -1.292 0.683) 1.463 7.826 ( -0.726 -1.911 -2.135) 2.956 8.076 ( -2.207 0.799 0.370) 2.376 8.118 ( -0.525 2.120 -0.319) 2.208 8.150 ( -2.212 2.254 -0.019) 3.158 8.223 ( 2.532 -0.367 -0.835) 2.691 8.260 ( -1.978 0.499 2.483) 3.214 8.333 ( -0.547 -0.313 -0.427) 0.762 8.356 ( -0.550 -0.112 1.891) 1.973 8.386 ( 0.066 -1.150 -0.795) 1.400 8.442 ( 2.049 -1.378 1.615) 2.950 8.496 ( 2.198 1.025 -3.077) 3.918 8.552 ( -1.629 -0.997 2.107) 2.844 8.623 ( 0.770 1.370 0.350) 1.610 8.674 ( -1.505 0.969 -3.112) 3.590 8.712 ( 0.410 0.016 -0.749) 0.854 8.893 ( -1.184 5.259 1.233) 5.529 8.944 ( 1.280 5.023 -0.215) 5.188 9.177 ( -0.791 1.216 1.666) 2.209 9.210 ( -1.377 0.280 -1.596) 2.127 9.334 ( -3.755 2.328 2.498) 5.076 9.482 ( 2.281 4.825 -2.569) 5.923 9.519 ( -7.196 1.416 -1.954) 7.590 9.589 ( 1.616 -1.734 0.264) 2.384 9.630 ( -3.059 0.271 -0.076) 3.072 9.746 ( 5.169 -1.661 1.447) 5.618 9.792 ( -1.781 -1.166 -0.854) 2.294 9.937 ( 3.126 0.637 -1.902) 3.714 10.000 ( 1.819 -1.538 3.856) 4.533 10.023 ( -0.588 -0.330 -0.918) 1.139 ======================= Grid point 76 (38/44) ======================= q-point: (-0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -0.361 1.594 -0.753) 1.800 0.614 ( 0.279 0.256 1.777) 1.817 0.687 ( -2.334 1.442 0.502) 2.789 0.709 ( -2.509 -0.151 -0.437) 2.551 0.728 ( -1.666 1.150 0.767) 2.165 0.740 ( -0.513 -0.264 -2.108) 2.186 0.796 ( -1.348 1.043 -1.674) 2.389 0.804 ( -2.313 4.594 0.751) 5.198 0.824 ( -0.871 3.612 -1.459) 3.992 0.866 ( -2.362 2.873 -2.132) 4.287 0.895 ( 1.133 3.319 0.476) 3.540 0.935 ( 1.415 2.294 0.654) 2.774 1.013 ( -0.043 0.324 -0.902) 0.960 1.047 ( 0.122 1.149 -1.013) 1.537 1.092 ( -1.323 0.406 -3.937) 4.173 1.140 ( -1.246 -0.255 0.106) 1.276 1.169 ( -1.555 1.349 0.071) 2.060 1.189 ( -0.739 1.635 0.649) 1.908 1.235 ( 0.781 -0.972 0.272) 1.276 1.255 ( -1.823 2.065 1.075) 2.957 1.291 ( -1.237 1.061 0.510) 1.708 1.323 ( 0.896 0.111 0.411) 0.992 1.374 ( 1.289 -1.450 0.784) 2.093 1.425 ( -1.950 -1.437 1.530) 2.865 1.467 ( -0.098 -0.219 -0.625) 0.669 1.507 ( -0.566 0.345 -1.854) 1.969 1.561 ( -0.737 2.599 -0.238) 2.712 1.564 ( 1.821 5.609 2.019) 6.233 1.630 ( -1.897 4.072 -0.173) 4.496 1.656 ( -0.401 0.090 2.202) 2.240 1.751 ( -4.685 0.974 -3.016) 5.657 1.784 ( -3.171 2.066 0.689) 3.847 1.845 ( -2.454 -1.542 2.438) 3.787 1.914 ( 0.078 3.099 1.233) 3.336 2.089 ( -2.728 -1.969 2.011) 3.919 2.118 ( 3.894 2.203 -1.863) 4.846 2.188 ( 1.863 0.179 0.671) 1.988 2.264 ( 6.223 4.745 0.235) 7.829 2.326 ( 3.793 1.677 -1.594) 4.443 2.379 ( 1.601 -0.492 -0.302) 1.702 2.422 ( -2.542 2.845 0.582) 3.859 2.505 ( -1.242 3.219 -0.677) 3.517 2.522 ( -1.587 1.516 -0.005) 2.195 2.594 ( -1.700 0.020 1.250) 2.110 2.613 ( -1.822 0.727 -0.668) 2.072 2.652 ( -0.947 -0.860 -2.314) 2.644 2.737 ( 0.580 1.506 -0.870) 1.833 2.752 ( -0.026 0.734 -1.182) 1.391 2.786 ( -0.822 1.806 -0.271) 2.003 2.838 ( 0.005 0.090 0.657) 0.663 2.894 ( -2.618 1.210 -0.631) 2.952 2.936 ( -1.773 -1.496 1.193) 2.608 3.051 ( 1.772 1.513 0.533) 2.390 3.118 ( 1.666 -1.040 0.593) 2.052 3.267 ( 0.468 -0.612 0.226) 0.803 3.327 ( 0.569 1.031 0.050) 1.179 3.552 ( -1.793 -4.160 -0.289) 4.539 3.562 ( -1.457 -2.986 0.514) 3.362 3.701 ( 0.978 -2.444 -0.287) 2.648 3.741 ( 1.393 -2.310 0.476) 2.739 4.131 ( 3.991 3.005 0.598) 5.032 4.193 ( 4.108 3.463 -1.865) 5.687 4.508 ( -1.349 -3.157 0.699) 3.503 4.572 ( 0.270 -3.912 1.114) 4.077 7.780 ( 1.548 0.312 1.546) 2.209 7.804 ( 1.201 -0.917 -1.445) 2.091 7.812 ( -1.247 -0.147 -0.265) 1.283 7.848 ( 0.576 -2.746 -0.774) 2.911 8.016 ( -2.814 2.441 -0.713) 3.792 8.075 ( -1.987 0.500 0.853) 2.219 8.119 ( 0.150 2.281 1.345) 2.652 8.200 ( -2.537 1.053 -1.239) 3.013 8.287 ( 2.345 -1.459 0.573) 2.820 8.323 ( -0.474 0.337 0.286) 0.648 8.358 ( -0.176 0.025 1.443) 1.454 8.393 ( -0.110 -0.588 -1.405) 1.527 8.485 ( 2.040 -0.882 -1.089) 2.475 8.520 ( 0.916 -1.025 0.778) 1.580 8.545 ( -1.485 -0.262 1.427) 2.076 8.580 ( -2.872 1.865 0.828) 3.523 8.669 ( 3.505 1.795 -0.710) 4.002 8.727 ( 0.274 -2.662 -2.194) 3.460 8.817 ( -0.431 3.902 -0.059) 3.926 8.909 ( 0.510 2.753 0.299) 2.816 9.144 ( -0.854 2.981 1.474) 3.434 9.166 ( -1.752 1.526 -1.259) 2.642 9.282 ( -1.477 1.248 2.563) 3.211 9.369 ( -2.993 4.563 -3.606) 6.541 9.471 ( 0.396 2.709 1.109) 2.954 9.571 ( -2.647 0.453 -0.680) 2.770 9.663 ( 1.107 -3.974 -0.262) 4.134 9.752 ( -1.304 0.176 -1.731) 2.174 9.849 ( 2.728 -1.693 0.117) 3.213 9.953 ( 0.961 0.385 -0.546) 1.170 10.015 ( 0.133 0.471 0.130) 0.507 10.065 ( 2.363 -1.853 2.367) 3.824 ======================= Grid point 81 (39/44) ======================= q-point: (-0.43 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -3.664 -0.000 0.482) 3.696 0.625 ( -1.427 -0.000 0.356) 1.470 0.695 ( -0.998 -0.000 0.373) 1.065 0.713 ( -1.628 -0.000 -1.340) 2.109 0.761 ( -1.252 -0.000 0.610) 1.393 0.781 ( -0.532 -0.000 -0.665) 0.852 0.855 ( 0.055 0.000 1.173) 1.174 0.859 ( -0.877 -0.000 -1.921) 2.112 0.976 ( -2.202 -0.000 1.776) 2.829 0.999 ( -4.499 -0.000 0.070) 4.499 1.022 ( -1.378 -0.000 0.778) 1.582 1.071 ( -3.012 -0.000 -1.527) 3.377 1.076 ( -3.103 -0.000 -3.309) 4.536 1.086 ( -0.128 -0.000 5.372) 5.374 1.138 ( -0.820 -0.000 -2.592) 2.718 1.171 ( 2.605 0.000 0.749) 2.710 1.183 ( 3.582 0.000 1.203) 3.779 1.207 ( -2.119 -0.000 0.294) 2.140 1.223 ( 1.344 0.000 -0.574) 1.461 1.260 ( -0.291 -0.000 1.992) 2.013 1.300 ( -0.720 -0.000 -1.253) 1.445 1.305 ( -2.089 -0.000 0.666) 2.193 1.349 ( 2.538 0.000 -0.176) 2.544 1.355 ( -0.431 -0.000 1.674) 1.728 1.383 ( 0.375 0.000 1.070) 1.133 1.416 ( 0.858 0.000 -2.989) 3.110 1.611 ( 1.642 0.000 -0.147) 1.648 1.622 ( 1.230 0.000 -0.249) 1.255 1.683 ( -0.420 -0.000 -0.077) 0.427 1.745 ( 4.287 0.000 0.567) 4.324 1.802 ( -1.911 -0.000 0.932) 2.126 1.838 ( 0.364 0.000 0.369) 0.518 2.023 ( -1.321 -0.000 0.867) 1.581 2.070 ( -0.532 -0.000 -2.138) 2.203 2.186 ( -8.719 -0.000 -1.558) 8.858 2.194 ( -2.298 -0.000 3.501) 4.188 2.273 ( 0.422 0.000 -2.229) 2.268 2.318 ( 1.610 0.000 3.333) 3.702 2.341 ( -2.264 -0.000 0.511) 2.321 2.367 ( -4.988 -0.000 -2.999) 5.820 2.469 ( -1.128 -0.000 0.141) 1.136 2.534 ( -1.283 -0.000 -1.896) 2.290 2.567 ( -0.363 -0.000 -0.034) 0.365 2.627 ( 3.269 0.000 -1.976) 3.819 2.678 ( 1.386 0.000 1.750) 2.232 2.682 ( 0.534 0.000 1.286) 1.392 2.750 ( -0.163 -0.000 0.559) 0.582 2.753 ( -1.492 -0.000 -2.457) 2.875 2.874 ( -2.012 -0.000 0.402) 2.052 2.878 ( -5.431 -0.000 -0.363) 5.443 2.908 ( -3.018 -0.000 0.584) 3.074 2.972 ( -4.279 -0.000 1.921) 4.690 3.162 ( -6.237 -0.000 -2.998) 6.920 3.169 ( -1.174 -0.000 -0.419) 1.246 3.222 ( -3.502 -0.000 0.867) 3.608 3.269 ( 2.382 0.000 0.743) 2.495 3.366 ( 9.194 0.000 1.118) 9.262 3.419 ( 8.023 0.000 -0.335) 8.030 3.612 ( 0.133 0.000 -1.319) 1.326 3.632 ( 3.163 0.000 1.376) 3.449 4.195 ( -1.899 -0.000 -1.495) 2.417 4.226 ( 1.223 0.000 1.648) 2.052 4.410 ( -0.212 -0.000 -0.445) 0.492 4.484 ( 3.517 0.000 0.314) 3.531 7.751 ( 1.737 0.000 1.912) 2.583 7.773 ( 0.710 0.000 -1.627) 1.775 7.782 ( -0.475 -0.000 -0.081) 0.482 7.805 ( 0.420 0.000 -1.007) 1.091 8.088 ( -2.192 -0.000 1.290) 2.544 8.147 ( 0.326 0.000 -0.491) 0.589 8.191 ( -1.960 -0.000 -2.677) 3.317 8.201 ( 1.314 0.000 0.615) 1.450 8.264 ( -4.291 -0.000 2.175) 4.810 8.339 ( 1.005 0.000 0.663) 1.204 8.357 ( -0.154 -0.000 2.333) 2.338 8.375 ( 1.020 0.000 0.734) 1.257 8.422 ( 1.049 0.000 -0.309) 1.093 8.503 ( 2.842 0.000 -1.580) 3.251 8.554 ( -0.081 -0.000 0.235) 0.248 8.610 ( -0.870 -0.000 -2.327) 2.484 8.688 ( -2.020 -0.000 0.376) 2.055 8.732 ( -0.570 -0.000 -1.545) 1.646 8.993 ( 0.183 0.000 2.179) 2.187 9.032 ( -0.112 -0.000 -2.129) 2.132 9.196 ( -2.554 -0.000 -0.204) 2.562 9.200 ( -0.108 -0.000 1.745) 1.748 9.339 ( -3.954 -0.000 2.426) 4.639 9.457 ( -1.692 -0.000 -3.132) 3.560 9.583 ( -3.473 -0.000 -6.114) 7.031 9.607 ( -1.905 -0.000 3.333) 3.839 9.658 ( -1.473 -0.000 -2.077) 2.546 9.713 ( 6.936 0.000 2.929) 7.529 9.780 ( -2.116 -0.000 1.507) 2.598 9.945 ( 1.494 0.000 0.335) 1.531 9.972 ( 3.014 0.000 2.591) 3.974 10.015 ( -0.708 -0.000 -2.476) 2.575 ======================= Grid point 82 (40/44) ======================= q-point: (-0.29 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -3.531 -0.548 1.268) 3.792 0.608 ( -1.371 -0.374 0.956) 1.713 0.672 ( -3.121 0.021 -1.062) 3.296 0.693 ( -1.645 -1.377 -1.001) 2.367 0.738 ( -1.311 0.454 0.744) 1.574 0.772 ( -1.227 -0.541 -0.996) 1.670 0.814 ( -2.686 2.509 -0.874) 3.778 0.852 ( -2.094 0.121 -0.042) 2.098 0.923 ( -3.437 1.345 0.469) 3.720 0.932 ( -3.324 1.638 0.072) 3.706 0.979 ( -4.893 2.991 0.746) 5.783 1.006 ( -1.901 0.662 -0.909) 2.208 1.036 ( -0.082 1.357 -1.542) 2.056 1.083 ( -1.776 -0.434 -0.047) 1.828 1.114 ( -0.166 2.889 -2.325) 3.712 1.158 ( -1.644 2.449 -1.277) 3.214 1.196 ( 1.611 0.458 2.030) 2.631 1.220 ( 1.409 0.950 1.601) 2.334 1.229 ( -1.782 0.018 -0.739) 1.929 1.265 ( -1.406 -0.613 0.812) 1.736 1.281 ( 0.157 -1.115 0.987) 1.498 1.301 ( -0.304 -2.302 -0.284) 2.340 1.348 ( 0.268 -0.149 0.484) 0.573 1.381 ( -2.351 -0.760 1.933) 3.137 1.433 ( 1.039 -2.878 -1.347) 3.343 1.442 ( 3.031 -3.040 -0.626) 4.338 1.618 ( 2.902 2.187 0.132) 3.637 1.658 ( 2.934 0.066 1.382) 3.244 1.665 ( -2.448 1.988 0.314) 3.169 1.768 ( -2.059 0.915 0.179) 2.260 1.778 ( -0.306 2.324 -1.862) 2.994 1.828 ( -0.565 0.996 1.427) 1.829 1.950 ( -5.510 7.554 1.102) 9.415 2.018 ( -3.184 2.822 -0.326) 4.267 2.093 ( -3.683 1.869 -1.958) 4.571 2.142 ( -1.527 0.536 0.914) 1.859 2.206 ( -5.209 1.015 1.198) 5.441 2.290 ( -1.729 -3.466 0.881) 3.972 2.333 ( -3.772 -3.745 -3.840) 6.557 2.361 ( 2.491 1.627 2.372) 3.805 2.475 ( 1.371 0.616 -1.531) 2.145 2.494 ( -2.137 2.170 0.363) 3.067 2.564 ( -2.454 -1.979 -1.963) 3.714 2.640 ( -0.264 0.965 -0.685) 1.213 2.658 ( -0.984 2.951 -0.476) 3.147 2.677 ( 0.005 3.598 2.808) 4.564 2.734 ( -0.565 -0.679 -2.188) 2.359 2.760 ( -1.757 -2.558 -1.119) 3.299 2.789 ( -2.984 1.892 0.958) 3.661 2.854 ( -3.568 1.037 0.442) 3.742 2.876 ( -1.727 -2.372 0.757) 3.030 2.912 ( -5.352 -1.544 1.395) 5.743 3.072 ( -1.806 0.377 -3.067) 3.579 3.146 ( -1.810 1.336 2.408) 3.295 3.216 ( 0.524 -1.580 -0.800) 1.847 3.312 ( -0.235 -2.156 1.105) 2.434 3.488 ( 8.270 0.532 0.537) 8.305 3.529 ( 6.435 0.090 -0.191) 6.438 3.632 ( 1.838 -2.200 -0.944) 3.018 3.689 ( 2.698 -1.648 1.123) 3.355 4.159 ( -2.052 0.331 -1.065) 2.336 4.218 ( -3.300 -1.320 0.843) 3.653 4.449 ( 4.821 -0.425 -0.779) 4.902 4.539 ( 4.337 -0.054 0.980) 4.447 7.768 ( -0.749 -1.109 -2.139) 2.523 7.787 ( 2.788 0.073 2.095) 3.488 7.803 ( 1.612 -0.589 1.040) 2.007 7.807 ( 0.104 -0.248 -1.812) 1.832 8.055 ( -2.644 0.595 0.879) 2.849 8.119 ( -2.962 2.405 -0.991) 3.942 8.159 ( -0.115 0.550 0.048) 0.564 8.199 ( -2.900 -1.479 -0.458) 3.288 8.259 ( 1.220 -0.437 2.800) 3.085 8.342 ( 0.396 0.881 0.420) 1.053 8.361 ( 0.393 0.099 1.510) 1.564 8.379 ( -0.157 -0.576 -1.670) 1.774 8.459 ( 2.752 -0.885 1.562) 3.286 8.515 ( -0.265 1.267 -0.495) 1.386 8.544 ( -0.217 1.185 -0.054) 1.206 8.624 ( 0.905 -2.919 -1.002) 3.216 8.650 ( -2.106 0.947 -1.454) 2.728 8.708 ( -1.584 0.111 -1.425) 2.134 8.952 ( -1.028 5.341 0.364) 5.451 9.012 ( 0.546 2.862 -0.363) 2.936 9.163 ( -2.573 -0.346 0.481) 2.640 9.197 ( -1.054 0.329 1.272) 1.685 9.294 ( -4.676 -0.353 3.350) 5.763 9.401 ( -7.280 -1.944 -4.086) 8.571 9.536 ( -0.406 1.982 -4.310) 4.761 9.565 ( -4.188 -0.312 1.710) 4.534 9.635 ( 1.842 1.570 -1.554) 2.876 9.770 ( 0.364 0.764 1.545) 1.761 9.813 ( 5.193 -0.963 0.790) 5.340 9.961 ( 0.334 -0.247 1.778) 1.826 10.006 ( -0.284 -0.896 -1.859) 2.083 10.020 ( 2.325 -0.840 1.369) 2.826 ======================= Grid point 83 (41/44) ======================= q-point: (-0.14 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -2.443 -2.307 1.819) 3.821 0.597 ( -1.957 0.150 0.020) 1.963 0.627 ( -3.466 -1.286 0.075) 3.698 0.693 ( -0.955 -1.380 -1.317) 2.133 0.719 ( -2.079 0.866 0.592) 2.329 0.736 ( -1.409 1.879 0.583) 2.420 0.762 ( -1.598 -1.167 -1.506) 2.487 0.797 ( -2.527 1.508 -1.830) 3.466 0.853 ( -3.428 3.377 -0.142) 4.814 0.879 ( -2.213 2.152 -0.152) 3.090 0.900 ( -2.241 -1.286 -0.367) 2.610 0.987 ( 0.871 2.478 0.519) 2.678 1.014 ( 0.560 1.093 -0.813) 1.473 1.054 ( -2.523 1.312 -3.910) 4.835 1.069 ( -0.372 0.174 -0.458) 0.616 1.107 ( -1.952 0.644 -0.614) 2.145 1.182 ( -1.059 2.231 0.394) 2.501 1.218 ( 0.823 2.046 -0.737) 2.325 1.228 ( -0.200 -0.348 0.891) 0.977 1.246 ( -0.908 -0.862 -0.326) 1.294 1.295 ( -0.540 0.540 0.164) 0.781 1.324 ( -0.454 -1.105 1.155) 1.662 1.353 ( -2.002 -2.291 -0.139) 3.045 1.372 ( -1.671 -1.329 3.524) 4.120 1.443 ( -1.445 -0.767 -1.968) 2.559 1.523 ( 1.522 0.195 0.523) 1.621 1.558 ( -4.218 1.488 1.260) 4.647 1.637 ( 0.297 1.549 -0.495) 1.653 1.657 ( -1.391 5.753 -1.320) 6.064 1.695 ( 1.212 2.464 -0.138) 2.750 1.716 ( -2.263 2.277 -1.849) 3.705 1.770 ( -3.391 2.530 0.842) 4.313 1.818 ( -2.791 1.375 2.785) 4.176 1.942 ( -0.879 1.727 0.079) 1.939 2.066 ( 0.779 0.140 1.739) 1.911 2.161 ( 1.068 1.394 -0.167) 1.764 2.194 ( 0.671 -3.410 1.646) 3.846 2.300 ( -5.869 -5.746 0.723) 8.245 2.348 ( 0.574 -1.922 -3.144) 3.729 2.367 ( 0.327 0.577 1.014) 1.212 2.420 ( -2.872 1.652 0.561) 3.360 2.478 ( -0.268 1.654 -1.519) 2.261 2.540 ( -3.010 -0.807 -2.028) 3.718 2.581 ( -3.738 1.908 -0.045) 4.196 2.593 ( -2.535 1.257 -0.097) 2.831 2.646 ( 1.494 2.352 -0.490) 2.829 2.737 ( 0.123 -0.563 -1.820) 1.909 2.750 ( -1.223 -0.561 0.471) 1.426 2.788 ( 0.566 -1.281 -0.734) 1.581 2.805 ( -3.388 -0.526 0.045) 3.429 2.882 ( -1.768 -0.586 1.394) 2.326 2.894 ( -0.381 -1.702 1.346) 2.203 3.073 ( -0.094 -2.113 -2.592) 3.345 3.127 ( 0.411 1.292 2.863) 3.168 3.247 ( 0.745 -2.023 -0.151) 2.161 3.324 ( -1.367 -1.013 0.362) 1.739 3.557 ( 4.617 2.153 0.188) 5.098 3.568 ( 2.226 1.476 0.346) 2.693 3.699 ( 3.190 -1.417 -0.921) 3.610 3.739 ( 1.470 -1.213 0.918) 2.116 4.143 ( -1.944 -2.298 -0.867) 3.132 4.194 ( -5.009 -3.153 0.742) 5.965 4.516 ( 5.843 1.131 -1.090) 6.050 4.593 ( 4.147 1.293 1.560) 4.615 7.775 ( -0.651 -1.993 -2.262) 3.084 7.799 ( -0.298 0.083 -0.959) 1.008 7.813 ( 1.153 0.868 0.928) 1.716 7.861 ( 4.414 -1.353 2.470) 5.236 8.002 ( -3.104 1.555 0.181) 3.476 8.051 ( -3.080 0.989 -0.602) 3.291 8.144 ( -0.805 1.351 -0.211) 1.586 8.178 ( -0.887 0.242 -0.362) 0.988 8.288 ( 0.255 -1.163 2.514) 2.782 8.341 ( 0.711 0.466 0.611) 1.047 8.370 ( 0.768 -0.178 -1.435) 1.638 8.381 ( -0.351 -0.244 0.184) 0.466 8.480 ( -1.943 0.466 -0.778) 2.144 8.511 ( 2.826 -0.794 0.979) 3.094 8.533 ( -0.976 -0.579 1.027) 1.531 8.580 ( -2.286 2.445 -0.086) 3.349 8.683 ( -1.192 -2.081 -0.310) 2.419 8.714 ( 3.160 -1.653 -2.292) 4.239 8.868 ( -0.231 4.375 -0.912) 4.475 8.951 ( -2.356 5.133 0.797) 5.703 9.140 ( -2.435 -0.848 -0.332) 2.600 9.162 ( -1.618 1.846 0.795) 2.580 9.255 ( -3.438 -1.366 3.106) 4.830 9.330 ( -4.072 -0.992 -3.375) 5.381 9.495 ( -1.523 0.594 -1.925) 2.525 9.528 ( -2.671 -0.854 0.866) 2.935 9.663 ( 3.606 0.028 -1.654) 3.967 9.762 ( 0.739 1.783 -0.200) 1.940 9.868 ( 1.774 -0.271 0.485) 1.859 9.959 ( -0.678 0.271 0.602) 0.947 10.016 ( 0.063 -0.425 -1.067) 1.150 10.075 ( 2.195 -2.111 2.293) 3.812 ======================= Grid point 89 (42/44) ======================= q-point: (-0.29 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -4.517 -0.000 4.390) 6.298 0.591 ( -0.978 -0.000 0.631) 1.164 0.621 ( -4.640 -0.000 -1.854) 4.996 0.661 ( -0.965 -0.000 -0.415) 1.051 0.720 ( -2.037 -0.000 0.440) 2.083 0.738 ( -1.681 -0.000 -2.170) 2.745 0.795 ( -4.559 -0.000 0.885) 4.644 0.820 ( -1.431 -0.000 -1.230) 1.887 0.850 ( -6.429 -0.000 -0.688) 6.465 0.916 ( -1.464 -0.000 -0.205) 1.478 0.948 ( -5.085 -0.000 -0.152) 5.087 0.955 ( -3.725 -0.000 0.871) 3.825 1.050 ( 0.260 0.000 -2.009) 2.025 1.057 ( -0.641 -0.000 0.346) 0.729 1.131 ( -0.602 -0.000 -3.624) 3.674 1.137 ( -4.135 -0.000 -0.412) 4.155 1.200 ( 0.458 0.000 2.143) 2.192 1.231 ( -0.799 -0.000 3.314) 3.409 1.246 ( 0.441 0.000 0.230) 0.498 1.251 ( -2.283 -0.000 1.282) 2.618 1.260 ( 0.436 0.000 -0.305) 0.532 1.279 ( 0.085 0.000 -2.296) 2.297 1.343 ( -3.450 -0.000 1.656) 3.827 1.355 ( 1.056 0.000 1.622) 1.935 1.418 ( 0.022 0.000 -1.940) 1.940 1.455 ( 2.876 0.000 -0.623) 2.943 1.661 ( -2.547 -0.000 0.541) 2.604 1.673 ( 1.384 0.000 -1.210) 1.838 1.686 ( 2.064 0.000 2.450) 3.204 1.739 ( -2.984 -0.000 -0.590) 3.041 1.787 ( -1.545 -0.000 -0.940) 1.809 1.803 ( -2.720 -0.000 -1.859) 3.294 1.962 ( -3.534 -0.000 0.465) 3.565 2.007 ( -7.578 -0.000 0.931) 7.635 2.046 ( -5.810 -0.000 -1.937) 6.124 2.090 ( -6.262 -0.000 3.149) 7.010 2.130 ( -0.014 -0.000 -0.121) 0.122 2.201 ( -2.265 -0.000 0.814) 2.407 2.263 ( -0.261 -0.000 -0.486) 0.551 2.413 ( 1.965 0.000 -0.307) 1.989 2.476 ( -5.274 -0.000 -0.697) 5.320 2.500 ( -0.999 -0.000 -2.690) 2.869 2.515 ( 2.262 0.000 0.212) 2.271 2.616 ( -3.494 -0.000 -0.386) 3.515 2.678 ( -4.596 -0.000 1.568) 4.856 2.686 ( 0.037 0.000 -2.463) 2.463 2.705 ( -1.523 -0.000 1.542) 2.167 2.727 ( -0.589 -0.000 -1.283) 1.412 2.773 ( -6.173 -0.000 1.933) 6.469 2.779 ( -5.872 -0.000 -0.182) 5.875 2.830 ( -0.388 -0.000 0.312) 0.498 2.852 ( -0.378 -0.000 0.558) 0.674 3.037 ( 0.436 0.000 -1.701) 1.756 3.147 ( -0.556 -0.000 2.027) 2.102 3.220 ( 1.372 0.000 -0.927) 1.656 3.307 ( 0.166 0.000 1.951) 1.958 3.608 ( 1.534 0.000 -1.147) 1.916 3.625 ( 9.044 0.000 0.130) 9.045 3.653 ( 6.681 0.000 -0.390) 6.693 3.711 ( 2.045 0.000 1.334) 2.442 4.108 ( -5.124 -0.000 -1.208) 5.264 4.121 ( -7.942 -0.000 0.675) 7.970 4.541 ( 8.137 0.000 -1.375) 8.252 4.616 ( 6.451 0.000 1.813) 6.701 7.742 ( -0.958 -0.000 -1.589) 1.855 7.801 ( 0.126 0.000 -2.056) 2.060 7.827 ( 1.742 0.000 1.120) 2.071 7.842 ( 4.128 0.000 2.476) 4.814 8.025 ( -3.099 -0.000 1.457) 3.425 8.089 ( -4.607 -0.000 -1.411) 4.818 8.137 ( -0.581 -0.000 -1.124) 1.265 8.184 ( 0.391 0.000 1.325) 1.381 8.268 ( -0.984 -0.000 2.565) 2.747 8.351 ( -0.291 -0.000 -3.933) 3.943 8.351 ( 0.117 0.000 0.697) 0.707 8.387 ( 1.728 0.000 0.757) 1.887 8.493 ( 2.112 0.000 0.680) 2.219 8.516 ( -1.510 -0.000 2.009) 2.513 8.554 ( -1.583 -0.000 0.710) 1.735 8.597 ( -0.130 -0.000 -1.016) 1.024 8.635 ( -1.659 -0.000 0.898) 1.887 8.685 ( 1.340 0.000 -4.079) 4.293 8.996 ( -1.217 -0.000 0.400) 1.281 9.006 ( -1.499 -0.000 -2.192) 2.656 9.125 ( -3.521 -0.000 2.319) 4.216 9.185 ( -1.759 -0.000 1.174) 2.115 9.231 ( -5.198 -0.000 3.388) 6.204 9.283 ( -5.927 -0.000 -4.768) 7.607 9.509 ( -3.829 -0.000 1.066) 3.975 9.511 ( -2.777 -0.000 -5.895) 6.517 9.684 ( 4.007 0.000 -1.526) 4.288 9.795 ( 1.436 0.000 1.133) 1.829 9.872 ( 3.708 0.000 2.302) 4.365 9.963 ( -0.203 -0.000 2.678) 2.686 9.986 ( -0.445 -0.000 -2.542) 2.580 10.038 ( 0.867 0.000 1.537) 1.764 ======================= Grid point 90 (43/44) ======================= q-point: (-0.14 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -6.694 -0.523 5.537) 8.703 0.539 ( -7.336 -1.512 1.847) 7.715 0.596 ( -0.294 0.139 0.249) 0.409 0.655 ( -1.310 -1.984 -1.099) 2.619 0.703 ( -0.293 -0.736 0.028) 0.793 0.716 ( -1.483 -0.480 -1.784) 2.368 0.742 ( -1.281 0.085 -0.397) 1.344 0.778 ( -2.944 -0.194 -0.967) 3.105 0.808 ( -2.211 -0.804 -1.280) 2.678 0.847 ( -4.296 2.942 0.204) 5.211 0.893 ( -1.171 0.477 -0.530) 1.371 0.937 ( -4.461 -2.755 0.200) 5.246 1.018 ( -2.860 0.136 -2.342) 3.699 1.039 ( -3.550 -1.219 1.599) 4.080 1.080 ( -0.305 3.524 1.090) 3.701 1.128 ( 2.019 0.943 -1.287) 2.574 1.158 ( -4.893 1.243 1.262) 5.203 1.228 ( 0.028 -0.833 2.072) 2.233 1.235 ( -3.404 -0.945 -0.201) 3.539 1.245 ( -0.004 2.256 -0.373) 2.287 1.267 ( 0.832 -1.018 1.159) 1.753 1.293 ( 0.617 -1.480 -2.978) 3.382 1.310 ( -1.427 -0.593 0.367) 1.588 1.378 ( 1.500 0.521 1.820) 2.416 1.414 ( -0.643 -0.927 -2.320) 2.580 1.509 ( 0.470 -3.145 0.230) 3.188 1.548 ( -4.605 5.029 0.425) 6.832 1.652 ( -2.484 2.381 -1.559) 3.778 1.667 ( -4.593 3.959 -3.677) 7.092 1.712 ( -0.590 0.159 -1.008) 1.178 1.751 ( 0.219 2.319 -0.078) 2.331 1.770 ( -3.119 2.545 1.587) 4.327 1.811 ( -1.212 0.952 0.650) 1.673 1.948 ( -0.828 1.389 0.620) 1.732 2.014 ( -7.659 -7.157 0.250) 10.486 2.081 ( -7.773 -8.960 -0.878) 11.895 2.170 ( 2.638 0.612 2.481) 3.672 2.200 ( 1.763 0.860 1.837) 2.687 2.288 ( 0.518 -2.478 1.050) 2.741 2.403 ( -2.736 1.487 0.229) 3.122 2.418 ( 0.895 1.098 -2.413) 2.798 2.470 ( -2.800 1.101 -2.095) 3.666 2.509 ( -1.754 3.330 -0.433) 3.789 2.555 ( -3.322 1.853 -0.031) 3.804 2.593 ( -1.313 1.114 1.139) 2.064 2.663 ( -5.046 -1.773 0.216) 5.353 2.683 ( -1.588 -1.544 -0.656) 2.310 2.713 ( -2.693 -2.966 0.696) 4.066 2.729 ( -2.179 -1.932 -0.199) 2.919 2.787 ( -1.067 -2.436 -0.719) 2.755 2.810 ( -0.755 -0.262 -0.211) 0.827 2.894 ( 1.281 -3.640 0.672) 3.917 3.072 ( 4.494 0.818 -0.393) 4.585 3.144 ( -0.474 -0.162 1.092) 1.201 3.247 ( 1.774 -1.031 -0.366) 2.084 3.305 ( -0.891 0.561 1.557) 1.880 3.602 ( 0.250 0.986 -0.824) 1.309 3.670 ( 2.930 4.096 0.375) 5.050 3.754 ( 6.022 -0.264 -0.563) 6.054 3.759 ( 3.934 0.046 0.665) 3.990 4.038 ( -7.963 -2.967 -0.078) 8.498 4.047 ( -7.272 -4.732 -0.627) 8.699 4.631 ( 7.507 1.986 -1.842) 7.981 4.701 ( 7.093 2.426 2.565) 7.923 7.742 ( -0.075 -1.654 -0.783) 1.832 7.799 ( 0.590 0.208 -1.859) 1.962 7.837 ( -0.010 0.962 1.276) 1.598 7.915 ( 4.896 -1.333 2.743) 5.768 7.979 ( -3.066 0.833 1.487) 3.508 8.014 ( -4.293 1.283 -2.218) 5.000 8.144 ( 1.101 -0.090 -1.574) 1.923 8.186 ( 0.154 0.682 0.981) 1.204 8.248 ( -3.831 -2.172 -0.049) 4.404 8.349 ( 0.111 0.507 -1.066) 1.185 8.357 ( 1.247 0.124 0.200) 1.269 8.411 ( 2.020 0.364 0.656) 2.155 8.486 ( -0.440 1.651 -0.645) 1.826 8.498 ( -2.723 -0.795 0.849) 2.961 8.529 ( -1.159 1.248 0.754) 1.863 8.591 ( 0.146 -0.467 2.983) 3.023 8.638 ( -0.286 -2.067 -0.266) 2.104 8.728 ( 3.281 -0.753 -3.267) 4.691 8.910 ( -1.535 3.920 -2.159) 4.731 8.977 ( -4.505 4.403 1.190) 6.411 9.067 ( -5.344 -2.092 0.053) 5.740 9.154 ( -2.565 0.529 0.146) 2.623 9.193 ( -2.218 -1.560 1.452) 3.075 9.246 ( -2.581 -3.520 -2.580) 5.070 9.459 ( -2.660 -0.529 -4.630) 5.366 9.476 ( -3.138 -1.470 0.688) 3.532 9.727 ( 4.452 1.308 -1.756) 4.961 9.805 ( 1.354 1.583 1.203) 2.405 9.895 ( 0.884 1.725 1.927) 2.733 9.949 ( -1.465 0.530 0.443) 1.620 10.001 ( -0.056 -1.074 -1.814) 2.109 10.077 ( 2.242 -2.808 3.153) 4.780 ======================= Grid point 97 (44/44) ======================= q-point: (-0.14 -0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -7.059 -0.000 10.225) 12.425 0.427 ( -8.460 -0.000 4.564) 9.613 0.566 ( -5.681 -0.000 2.140) 6.070 0.587 ( -2.159 -0.000 -0.928) 2.350 0.697 ( -0.078 -0.000 -2.421) 2.423 0.710 ( 1.163 0.000 0.164) 1.175 0.729 ( 0.839 0.000 -1.668) 1.867 0.742 ( -1.180 -0.000 0.260) 1.209 0.793 ( -1.389 -0.000 0.092) 1.392 0.813 ( -4.609 -0.000 1.126) 4.745 0.848 ( -4.069 -0.000 0.626) 4.117 0.878 ( -1.729 -0.000 -0.646) 1.846 0.943 ( -7.693 -0.000 5.199) 9.285 0.976 ( -2.404 -0.000 -1.995) 3.124 1.096 ( -2.619 -0.000 2.928) 3.928 1.103 ( -5.129 -0.000 -2.160) 5.565 1.160 ( 2.139 0.000 -1.816) 2.806 1.191 ( -0.906 -0.000 1.241) 1.537 1.194 ( -2.563 -0.000 2.749) 3.759 1.268 ( -1.006 -0.000 -2.799) 2.974 1.270 ( 0.556 0.000 -3.678) 3.720 1.301 ( 0.852 0.000 1.863) 2.049 1.308 ( 2.964 0.000 -1.970) 3.559 1.394 ( 0.656 0.000 -2.188) 2.284 1.409 ( 1.314 0.000 0.792) 1.534 1.496 ( 0.172 0.000 -1.003) 1.018 1.520 ( -5.103 -0.000 -0.139) 5.105 1.607 ( -6.157 -0.000 -8.390) 10.407 1.639 ( -4.512 -0.000 -4.182) 6.152 1.657 ( -4.098 -0.000 -0.412) 4.119 1.725 ( -5.232 -0.000 1.953) 5.584 1.744 ( -5.217 -0.000 -0.630) 5.255 1.811 ( -2.405 -0.000 0.421) 2.442 1.834 ( -2.317 -0.000 -2.477) 3.392 1.973 ( -0.925 -0.000 6.395) 6.462 1.976 ( 3.290 0.000 1.311) 3.541 2.222 ( 2.213 0.000 -0.336) 2.238 2.237 ( 2.366 0.000 3.489) 4.216 2.301 ( 2.703 0.000 2.138) 3.447 2.381 ( -0.723 -0.000 0.503) 0.881 2.426 ( -0.037 -0.000 -0.811) 0.812 2.458 ( -1.471 -0.000 -2.005) 2.487 2.495 ( -9.512 -0.000 -0.552) 9.528 2.546 ( -0.380 -0.000 0.068) 0.386 2.553 ( -1.063 -0.000 0.083) 1.066 2.557 ( -5.640 -0.000 1.424) 5.817 2.608 ( -4.377 -0.000 1.090) 4.511 2.665 ( -1.561 -0.000 2.910) 3.302 2.714 ( 1.047 0.000 -3.009) 3.186 2.769 ( 0.082 0.000 -2.817) 2.818 2.788 ( -2.416 -0.000 0.633) 2.498 2.892 ( 2.660 0.000 0.360) 2.685 3.129 ( -0.563 -0.000 -1.075) 1.213 3.166 ( 6.414 0.000 1.409) 6.567 3.263 ( 2.122 0.000 -0.556) 2.194 3.306 ( -0.869 -0.000 2.463) 2.612 3.606 ( 0.600 0.000 -1.186) 1.329 3.704 ( -1.598 -0.000 0.157) 1.605 3.823 ( 4.860 0.000 0.125) 4.862 3.837 ( 3.923 0.000 -0.380) 3.941 3.886 ( -9.233 -0.000 0.119) 9.234 3.908 ( -7.926 -0.000 -0.892) 7.976 4.738 ( 6.906 0.000 -2.287) 7.275 4.838 ( 9.082 0.000 2.104) 9.323 7.731 ( 0.477 0.000 0.947) 1.061 7.809 ( 1.315 0.000 -2.032) 2.421 7.836 ( -1.951 -0.000 2.072) 2.846 7.943 ( -2.693 -0.000 -1.594) 3.129 7.950 ( -2.423 -0.000 1.781) 3.007 7.974 ( 0.312 0.000 -1.975) 2.000 8.167 ( 2.522 0.000 -1.898) 3.157 8.182 ( -1.882 -0.000 0.492) 1.946 8.193 ( -0.490 -0.000 1.695) 1.764 8.373 ( 1.632 0.000 -0.387) 1.677 8.373 ( 1.361 0.000 0.251) 1.384 8.436 ( 1.058 0.000 0.118) 1.064 8.457 ( -2.235 -0.000 0.810) 2.377 8.482 ( -1.278 -0.000 0.882) 1.553 8.534 ( -2.279 -0.000 -0.493) 2.331 8.571 ( 1.000 0.000 1.200) 1.562 8.640 ( 0.942 0.000 1.441) 1.722 8.765 ( 2.871 0.000 -2.315) 3.688 8.900 ( -4.838 -0.000 -3.202) 5.801 8.921 ( -5.039 -0.000 -0.910) 5.121 9.002 ( -4.273 -0.000 1.381) 4.491 9.082 ( -7.229 -0.000 -2.279) 7.580 9.178 ( 0.776 0.000 1.054) 1.309 9.191 ( -0.418 -0.000 -1.027) 1.109 9.396 ( -3.231 -0.000 -4.575) 5.601 9.421 ( -3.930 -0.000 0.196) 3.935 9.790 ( 4.091 0.000 -1.478) 4.350 9.828 ( 0.608 0.000 0.941) 1.121 9.913 ( -1.645 -0.000 2.686) 3.150 9.942 ( -1.774 -0.000 -1.126) 2.101 10.014 ( 3.929 0.000 -2.087) 4.449 10.092 ( 3.102 0.000 5.093) 5.963 =================== 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 3/14112 10.0 4.059 4.035 4.121 0.000 0.433 -0.000 3/14112 20.0 1.143 1.131 1.083 -0.000 0.109 -0.000 3/14112 30.0 0.662 0.652 0.604 -0.000 0.059 -0.000 3/14112 40.0 0.482 0.473 0.422 -0.000 0.040 -0.000 3/14112 50.0 0.388 0.379 0.328 -0.000 0.030 -0.000 3/14112 60.0 0.330 0.321 0.270 -0.000 0.024 -0.000 3/14112 70.0 0.290 0.280 0.232 -0.000 0.020 -0.000 3/14112 80.0 0.260 0.251 0.204 -0.000 0.017 -0.000 3/14112 90.0 0.238 0.228 0.183 -0.000 0.015 -0.000 3/14112 100.0 0.219 0.209 0.167 -0.000 0.013 -0.000 3/14112 110.0 0.204 0.194 0.154 -0.000 0.012 -0.000 3/14112 120.0 0.191 0.181 0.143 -0.000 0.010 -0.000 3/14112 130.0 0.180 0.170 0.134 -0.000 0.009 -0.000 3/14112 140.0 0.170 0.160 0.126 -0.000 0.009 -0.000 3/14112 150.0 0.161 0.151 0.119 -0.000 0.008 -0.000 3/14112 160.0 0.153 0.143 0.112 -0.000 0.007 -0.000 3/14112 170.0 0.146 0.136 0.107 -0.000 0.007 -0.000 3/14112 180.0 0.139 0.130 0.102 -0.000 0.006 -0.000 3/14112 190.0 0.133 0.124 0.097 -0.000 0.006 -0.000 3/14112 200.0 0.128 0.119 0.093 -0.000 0.006 -0.000 3/14112 210.0 0.122 0.114 0.089 -0.000 0.005 -0.000 3/14112 220.0 0.118 0.109 0.085 -0.000 0.005 -0.000 3/14112 230.0 0.113 0.105 0.082 -0.000 0.005 -0.000 3/14112 240.0 0.109 0.101 0.079 -0.000 0.005 -0.000 3/14112 250.0 0.105 0.098 0.076 -0.000 0.004 -0.000 3/14112 260.0 0.102 0.094 0.074 -0.000 0.004 -0.000 3/14112 270.0 0.099 0.091 0.071 -0.000 0.004 -0.000 3/14112 280.0 0.095 0.088 0.069 -0.000 0.004 -0.000 3/14112 290.0 0.092 0.085 0.067 -0.000 0.004 -0.000 3/14112 300.0 0.090 0.083 0.065 -0.000 0.004 -0.000 3/14112 310.0 0.087 0.080 0.063 -0.000 0.003 -0.000 3/14112 320.0 0.085 0.078 0.061 -0.000 0.003 -0.000 3/14112 330.0 0.082 0.076 0.059 -0.000 0.003 -0.000 3/14112 340.0 0.080 0.074 0.057 -0.000 0.003 -0.000 3/14112 350.0 0.078 0.072 0.056 -0.000 0.003 -0.000 3/14112 360.0 0.076 0.070 0.054 -0.000 0.003 -0.000 3/14112 370.0 0.074 0.068 0.053 -0.000 0.003 -0.000 3/14112 380.0 0.072 0.066 0.052 -0.000 0.003 -0.000 3/14112 390.0 0.070 0.065 0.051 -0.000 0.003 -0.000 3/14112 400.0 0.069 0.063 0.049 -0.000 0.003 -0.000 3/14112 410.0 0.067 0.062 0.048 -0.000 0.003 -0.000 3/14112 420.0 0.066 0.060 0.047 -0.000 0.002 -0.000 3/14112 430.0 0.064 0.059 0.046 -0.000 0.002 -0.000 3/14112 440.0 0.063 0.058 0.045 -0.000 0.002 -0.000 3/14112 450.0 0.062 0.057 0.044 -0.000 0.002 -0.000 3/14112 460.0 0.060 0.055 0.043 -0.000 0.002 -0.000 3/14112 470.0 0.059 0.054 0.042 -0.000 0.002 -0.000 3/14112 480.0 0.058 0.053 0.041 -0.000 0.002 -0.000 3/14112 490.0 0.057 0.052 0.041 -0.000 0.002 -0.000 3/14112 500.0 0.056 0.051 0.040 -0.000 0.002 -0.000 3/14112 510.0 0.055 0.050 0.039 -0.000 0.002 -0.000 3/14112 520.0 0.054 0.049 0.038 -0.000 0.002 -0.000 3/14112 530.0 0.053 0.048 0.038 -0.000 0.002 -0.000 3/14112 540.0 0.052 0.048 0.037 -0.000 0.002 -0.000 3/14112 550.0 0.051 0.047 0.036 -0.000 0.002 -0.000 3/14112 560.0 0.050 0.046 0.036 -0.000 0.002 -0.000 3/14112 570.0 0.049 0.045 0.035 -0.000 0.002 -0.000 3/14112 580.0 0.048 0.044 0.035 -0.000 0.002 -0.000 3/14112 590.0 0.048 0.044 0.034 -0.000 0.002 -0.000 3/14112 600.0 0.047 0.043 0.033 -0.000 0.002 -0.000 3/14112 610.0 0.046 0.042 0.033 -0.000 0.002 -0.000 3/14112 620.0 0.045 0.042 0.032 -0.000 0.002 -0.000 3/14112 630.0 0.045 0.041 0.032 -0.000 0.002 -0.000 3/14112 640.0 0.044 0.040 0.031 -0.000 0.002 -0.000 3/14112 650.0 0.043 0.040 0.031 -0.000 0.002 -0.000 3/14112 660.0 0.043 0.039 0.030 -0.000 0.002 -0.000 3/14112 670.0 0.042 0.039 0.030 -0.000 0.002 -0.000 3/14112 680.0 0.041 0.038 0.030 -0.000 0.001 -0.000 3/14112 690.0 0.041 0.037 0.029 -0.000 0.001 -0.000 3/14112 700.0 0.040 0.037 0.029 -0.000 0.001 -0.000 3/14112 710.0 0.040 0.036 0.028 -0.000 0.001 -0.000 3/14112 720.0 0.039 0.036 0.028 -0.000 0.001 -0.000 3/14112 730.0 0.039 0.035 0.028 -0.000 0.001 -0.000 3/14112 740.0 0.038 0.035 0.027 -0.000 0.001 -0.000 3/14112 750.0 0.038 0.035 0.027 -0.000 0.001 -0.000 3/14112 760.0 0.037 0.034 0.027 -0.000 0.001 -0.000 3/14112 770.0 0.037 0.034 0.026 -0.000 0.001 -0.000 3/14112 780.0 0.036 0.033 0.026 -0.000 0.001 -0.000 3/14112 790.0 0.036 0.033 0.026 -0.000 0.001 -0.000 3/14112 800.0 0.035 0.032 0.025 -0.000 0.001 -0.000 3/14112 810.0 0.035 0.032 0.025 -0.000 0.001 -0.000 3/14112 820.0 0.035 0.032 0.025 -0.000 0.001 -0.000 3/14112 830.0 0.034 0.031 0.024 -0.000 0.001 -0.000 3/14112 840.0 0.034 0.031 0.024 -0.000 0.001 -0.000 3/14112 850.0 0.033 0.031 0.024 -0.000 0.001 -0.000 3/14112 860.0 0.033 0.030 0.024 -0.000 0.001 -0.000 3/14112 870.0 0.033 0.030 0.023 -0.000 0.001 -0.000 3/14112 880.0 0.032 0.029 0.023 -0.000 0.001 -0.000 3/14112 890.0 0.032 0.029 0.023 -0.000 0.001 -0.000 3/14112 900.0 0.032 0.029 0.022 -0.000 0.001 -0.000 3/14112 910.0 0.031 0.029 0.022 -0.000 0.001 -0.000 3/14112 920.0 0.031 0.028 0.022 -0.000 0.001 -0.000 3/14112 930.0 0.031 0.028 0.022 -0.000 0.001 -0.000 3/14112 940.0 0.030 0.028 0.022 -0.000 0.001 -0.000 3/14112 950.0 0.030 0.027 0.021 -0.000 0.001 -0.000 3/14112 960.0 0.030 0.027 0.021 -0.000 0.001 -0.000 3/14112 970.0 0.029 0.027 0.021 -0.000 0.001 -0.000 3/14112 980.0 0.029 0.027 0.021 -0.000 0.001 -0.000 3/14112 990.0 0.029 0.026 0.020 -0.000 0.001 -0.000 3/14112 1000.0 0.028 0.026 0.020 -0.000 0.001 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:17:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|