----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:09:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.590498165848126 3.805025890146142 2.595750526666664 b -6.590498165848112 3.805025890146142 2.595750526666664 c 0.000000000000007 -7.610051780292296 2.595750526666664 Atomic positions (fractional): *1 B 0.75000000000000 0.63995628206170 0.86004371793830 10.811 2 B 0.63995628206170 0.86004371793831 0.75000000000000 10.811 3 B 0.86004371793830 0.75000000000000 0.63995628206170 10.811 4 B 0.25000000000000 0.36004371793831 0.13995628206170 10.811 5 B 0.36004371793830 0.13995628206170 0.25000000000000 10.811 6 B 0.13995628206170 0.25000000000000 0.36004371793830 10.811 *7 O 0.03948311702524 0.25000000000000 0.46051688297476 15.999 8 O 0.46051688297476 0.03948311702524 0.25000000000000 15.999 9 O 0.25000000000000 0.46051688297476 0.03948311702524 15.999 10 O 0.96051688297476 0.75000000000000 0.53948311702524 15.999 11 O 0.53948311702524 0.96051688297476 0.75000000000000 15.999 12 O 0.75000000000000 0.53948311702525 0.96051688297476 15.999 *13 O 0.25000000000000 0.14476827234249 0.35523172765751 15.999 14 O 0.35523172765751 0.25000000000000 0.14476827234249 15.999 15 O 0.14476827234249 0.35523172765752 0.25000000000000 15.999 16 O 0.75000000000000 0.85523172765752 0.64476827234249 15.999 17 O 0.64476827234249 0.75000000000000 0.85523172765751 15.999 18 O 0.85523172765751 0.64476827234249 0.75000000000000 15.999 *19 Rb 0.75000000000000 0.31079770699730 0.18920229300271 85.468 20 Rb 0.31079770699729 0.18920229300271 0.75000000000000 85.468 21 Rb 0.18920229300271 0.75000000000000 0.31079770699729 85.468 22 Rb 0.25000000000000 0.68920229300271 0.81079770699729 85.468 23 Rb 0.68920229300271 0.81079770699729 0.25000000000000 85.468 24 Rb 0.81079770699729 0.25000000000000 0.68920229300271 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.180996331696239 0.000000000000000 0.000000000000000 b -6.590498165848119 11.415077670438439 0.000000000000000 c 0.000000000000000 0.000000000000000 7.787251580000000 Atomic positions (fractional): *1 B 0.00000000000000 0.88995628206170 0.75000000000000 10.811 > 1 2 B 0.22328961539503 0.66666666666667 0.41666666666667 10.811 > 2 3 B 0.77671038460497 0.44337705127164 0.08333333333333 10.811 > 3 4 B 0.33333333333333 0.77671038460497 0.91666666666667 10.811 > 4 5 B 0.11004371793830 0.00000000000000 0.25000000000000 10.811 > 5 6 B 0.55662294872836 0.22328961539503 0.58333333333333 10.811 > 6 7 B 0.66666666666667 0.22328961539503 0.08333333333333 10.811 > 1 8 B 0.88995628206170 0.00000000000000 0.75000000000000 10.811 > 2 9 B 0.44337705127164 0.77671038460497 0.41666666666667 10.811 > 3 10 B 0.00000000000000 0.11004371793830 0.25000000000000 10.811 > 4 11 B 0.77671038460497 0.33333333333333 0.58333333333333 10.811 > 5 12 B 0.22328961539503 0.55662294872836 0.91666666666667 10.811 > 6 13 B 0.33333333333333 0.55662294872836 0.41666666666667 10.811 > 1 14 B 0.55662294872836 0.33333333333333 0.08333333333333 10.811 > 2 15 B 0.11004371793830 0.11004371793830 0.75000000000000 10.811 > 3 16 B 0.66666666666667 0.44337705127164 0.58333333333333 10.811 > 4 17 B 0.44337705127164 0.66666666666667 0.91666666666667 10.811 > 5 18 B 0.88995628206170 0.88995628206170 0.25000000000000 10.811 > 6 *19 O 0.45614978369191 0.12281645035858 0.58333333333333 15.999 > 7 20 O 0.21051688297476 0.00000000000000 0.25000000000000 15.999 > 8 21 O 0.33333333333333 0.87718354964142 0.91666666666667 15.999 > 9 22 O 0.87718354964142 0.54385021630809 0.08333333333333 15.999 > 10 23 O 0.12281645035858 0.66666666666667 0.41666666666667 15.999 > 11 24 O 0.00000000000000 0.78948311702524 0.75000000000000 15.999 > 12 *25 O 0.00000000000000 0.89476827234249 0.25000000000000 15.999 > 13 26 O 0.77189839432418 0.43856506099085 0.58333333333333 15.999 > 14 27 O 0.22810160567582 0.66666666666667 0.91666666666667 15.999 > 15 28 O 0.33333333333333 0.77189839432418 0.41666666666667 15.999 > 16 29 O 0.56143493900915 0.22810160567582 0.08333333333333 15.999 > 17 30 O 0.10523172765751 0.00000000000000 0.75000000000000 15.999 > 18 31 O 0.12281645035858 0.45614978369191 0.91666666666667 15.999 > 7 32 O 0.87718354964142 0.33333333333333 0.58333333333333 15.999 > 8 33 O 0.00000000000000 0.21051688297476 0.25000000000000 15.999 > 9 34 O 0.54385021630809 0.87718354964142 0.41666666666667 15.999 > 10 35 O 0.78948311702524 0.00000000000000 0.75000000000000 15.999 > 11 36 O 0.66666666666667 0.12281645035858 0.08333333333333 15.999 > 12 37 O 0.66666666666667 0.22810160567582 0.58333333333333 15.999 > 13 38 O 0.43856506099085 0.77189839432418 0.91666666666667 15.999 > 14 39 O 0.89476827234249 0.00000000000000 0.25000000000000 15.999 > 15 40 O 0.00000000000000 0.10523172765751 0.75000000000000 15.999 > 16 41 O 0.22810160567582 0.56143493900915 0.41666666666667 15.999 > 17 42 O 0.77189839432418 0.33333333333333 0.08333333333333 15.999 > 18 43 O 0.78948311702524 0.78948311702524 0.25000000000000 15.999 > 7 44 O 0.54385021630809 0.66666666666667 0.91666666666667 15.999 > 8 45 O 0.66666666666667 0.54385021630809 0.58333333333333 15.999 > 9 46 O 0.21051688297476 0.21051688297476 0.75000000000000 15.999 > 10 47 O 0.45614978369191 0.33333333333333 0.08333333333333 15.999 > 11 48 O 0.33333333333333 0.45614978369191 0.41666666666667 15.999 > 12 49 O 0.33333333333333 0.56143493900915 0.91666666666667 15.999 > 13 50 O 0.10523172765751 0.10523172765751 0.25000000000000 15.999 > 14 51 O 0.56143493900915 0.33333333333333 0.58333333333333 15.999 > 15 52 O 0.66666666666667 0.43856506099085 0.08333333333333 15.999 > 16 53 O 0.89476827234249 0.89476827234249 0.75000000000000 15.999 > 17 54 O 0.43856506099085 0.66666666666667 0.41666666666667 15.999 > 18 *55 Rb 0.00000000000000 0.56079770699729 0.75000000000000 85.468 > 19 56 Rb 0.89413104033063 0.66666666666667 0.41666666666667 85.468 > 20 57 Rb 0.10586895966937 0.77253562633604 0.08333333333333 85.468 > 21 58 Rb 0.33333333333333 0.10586895966937 0.91666666666667 85.468 > 22 59 Rb 0.43920229300271 0.00000000000000 0.25000000000000 85.468 > 23 60 Rb 0.22746437366396 0.89413104033063 0.58333333333333 85.468 > 24 61 Rb 0.66666666666667 0.89413104033063 0.08333333333333 85.468 > 19 62 Rb 0.56079770699729 0.00000000000000 0.75000000000000 85.468 > 20 63 Rb 0.77253562633604 0.10586895966937 0.41666666666667 85.468 > 21 64 Rb 0.00000000000000 0.43920229300271 0.25000000000000 85.468 > 22 65 Rb 0.10586895966937 0.33333333333333 0.58333333333333 85.468 > 23 66 Rb 0.89413104033063 0.22746437366396 0.91666666666667 85.468 > 24 67 Rb 0.33333333333333 0.22746437366396 0.41666666666667 85.468 > 19 68 Rb 0.22746437366396 0.33333333333333 0.08333333333333 85.468 > 20 69 Rb 0.43920229300271 0.43920229300271 0.75000000000000 85.468 > 21 70 Rb 0.66666666666667 0.77253562633604 0.58333333333333 85.468 > 22 71 Rb 0.77253562633604 0.66666666666667 0.91666666666667 85.468 > 23 72 Rb 0.56079770699729 0.56079770699729 0.25000000000000 85.468 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.180996331696239 0.000000000000000 0.000000000000000 b -6.590498165848119 11.415077670438439 0.000000000000000 c 0.000000000000000 0.000000000000000 15.574503160000001 Atomic positions (fractional): *1 B 0.00000000000000 0.88995628206170 0.37500000000000 10.811 > 1 2 B 0.00000000000000 0.88995628206170 0.87500000000000 10.811 > 1 3 B 0.22328961539503 0.66666666666667 0.20833333333333 10.811 > 2 4 B 0.22328961539503 0.66666666666667 0.70833333333333 10.811 > 2 5 B 0.77671038460497 0.44337705127164 0.04166666666667 10.811 > 3 6 B 0.77671038460497 0.44337705127164 0.54166666666667 10.811 > 3 7 B 0.33333333333333 0.77671038460497 0.45833333333333 10.811 > 4 8 B 0.33333333333333 0.77671038460497 0.95833333333333 10.811 > 4 9 B 0.11004371793830 0.00000000000000 0.12500000000000 10.811 > 5 10 B 0.11004371793830 0.00000000000000 0.62500000000000 10.811 > 5 11 B 0.55662294872836 0.22328961539503 0.29166666666667 10.811 > 6 12 B 0.55662294872836 0.22328961539503 0.79166666666667 10.811 > 6 13 B 0.66666666666667 0.22328961539503 0.04166666666667 10.811 > 1 14 B 0.66666666666667 0.22328961539503 0.54166666666667 10.811 > 1 15 B 0.88995628206170 0.00000000000000 0.37500000000000 10.811 > 2 16 B 0.88995628206170 0.00000000000000 0.87500000000000 10.811 > 2 17 B 0.44337705127164 0.77671038460497 0.20833333333333 10.811 > 3 18 B 0.44337705127164 0.77671038460497 0.70833333333333 10.811 > 3 19 B 0.00000000000000 0.11004371793830 0.12500000000000 10.811 > 4 20 B 0.00000000000000 0.11004371793830 0.62500000000000 10.811 > 4 21 B 0.77671038460497 0.33333333333333 0.29166666666667 10.811 > 5 22 B 0.77671038460497 0.33333333333333 0.79166666666667 10.811 > 5 23 B 0.22328961539503 0.55662294872836 0.45833333333333 10.811 > 6 24 B 0.22328961539503 0.55662294872836 0.95833333333333 10.811 > 6 25 B 0.33333333333333 0.55662294872836 0.20833333333333 10.811 > 1 26 B 0.33333333333333 0.55662294872836 0.70833333333333 10.811 > 1 27 B 0.55662294872836 0.33333333333333 0.04166666666667 10.811 > 2 28 B 0.55662294872836 0.33333333333333 0.54166666666667 10.811 > 2 29 B 0.11004371793830 0.11004371793830 0.37500000000000 10.811 > 3 30 B 0.11004371793830 0.11004371793830 0.87500000000000 10.811 > 3 31 B 0.66666666666667 0.44337705127164 0.29166666666667 10.811 > 4 32 B 0.66666666666667 0.44337705127164 0.79166666666667 10.811 > 4 33 B 0.44337705127164 0.66666666666667 0.45833333333333 10.811 > 5 34 B 0.44337705127164 0.66666666666667 0.95833333333333 10.811 > 5 35 B 0.88995628206170 0.88995628206170 0.12500000000000 10.811 > 6 36 B 0.88995628206170 0.88995628206170 0.62500000000000 10.811 > 6 *37 O 0.45614978369191 0.12281645035858 0.29166666666667 15.999 > 7 38 O 0.45614978369191 0.12281645035858 0.79166666666667 15.999 > 7 39 O 0.21051688297476 0.00000000000000 0.12500000000000 15.999 > 8 40 O 0.21051688297476 0.00000000000000 0.62500000000000 15.999 > 8 41 O 0.33333333333333 0.87718354964142 0.45833333333333 15.999 > 9 42 O 0.33333333333333 0.87718354964142 0.95833333333333 15.999 > 9 43 O 0.87718354964142 0.54385021630809 0.04166666666667 15.999 > 10 44 O 0.87718354964142 0.54385021630809 0.54166666666667 15.999 > 10 45 O 0.12281645035858 0.66666666666667 0.20833333333333 15.999 > 11 46 O 0.12281645035858 0.66666666666667 0.70833333333333 15.999 > 11 47 O 0.00000000000000 0.78948311702524 0.37500000000000 15.999 > 12 48 O 0.00000000000000 0.78948311702524 0.87500000000000 15.999 > 12 *49 O 0.00000000000000 0.89476827234249 0.12500000000000 15.999 > 13 50 O 0.00000000000000 0.89476827234249 0.62500000000000 15.999 > 13 51 O 0.77189839432418 0.43856506099085 0.29166666666667 15.999 > 14 52 O 0.77189839432418 0.43856506099085 0.79166666666667 15.999 > 14 53 O 0.22810160567582 0.66666666666667 0.45833333333333 15.999 > 15 54 O 0.22810160567582 0.66666666666667 0.95833333333333 15.999 > 15 55 O 0.33333333333333 0.77189839432418 0.20833333333333 15.999 > 16 56 O 0.33333333333333 0.77189839432418 0.70833333333333 15.999 > 16 57 O 0.56143493900915 0.22810160567582 0.04166666666667 15.999 > 17 58 O 0.56143493900915 0.22810160567582 0.54166666666667 15.999 > 17 59 O 0.10523172765751 0.00000000000000 0.37500000000000 15.999 > 18 60 O 0.10523172765751 0.00000000000000 0.87500000000000 15.999 > 18 61 O 0.12281645035858 0.45614978369191 0.45833333333333 15.999 > 7 62 O 0.12281645035858 0.45614978369191 0.95833333333333 15.999 > 7 63 O 0.87718354964142 0.33333333333333 0.29166666666667 15.999 > 8 64 O 0.87718354964142 0.33333333333333 0.79166666666667 15.999 > 8 65 O 0.00000000000000 0.21051688297476 0.12500000000000 15.999 > 9 66 O 0.00000000000000 0.21051688297476 0.62500000000000 15.999 > 9 67 O 0.54385021630809 0.87718354964142 0.20833333333333 15.999 > 10 68 O 0.54385021630809 0.87718354964142 0.70833333333333 15.999 > 10 69 O 0.78948311702524 0.00000000000000 0.37500000000000 15.999 > 11 70 O 0.78948311702524 0.00000000000000 0.87500000000000 15.999 > 11 71 O 0.66666666666667 0.12281645035858 0.04166666666667 15.999 > 12 72 O 0.66666666666667 0.12281645035858 0.54166666666667 15.999 > 12 73 O 0.66666666666667 0.22810160567582 0.29166666666667 15.999 > 13 74 O 0.66666666666667 0.22810160567582 0.79166666666667 15.999 > 13 75 O 0.43856506099085 0.77189839432418 0.45833333333333 15.999 > 14 76 O 0.43856506099085 0.77189839432418 0.95833333333333 15.999 > 14 77 O 0.89476827234249 0.00000000000000 0.12500000000000 15.999 > 15 78 O 0.89476827234249 0.00000000000000 0.62500000000000 15.999 > 15 79 O 0.00000000000000 0.10523172765751 0.37500000000000 15.999 > 16 80 O 0.00000000000000 0.10523172765751 0.87500000000000 15.999 > 16 81 O 0.22810160567582 0.56143493900915 0.20833333333333 15.999 > 17 82 O 0.22810160567582 0.56143493900915 0.70833333333333 15.999 > 17 83 O 0.77189839432418 0.33333333333333 0.04166666666667 15.999 > 18 84 O 0.77189839432418 0.33333333333333 0.54166666666667 15.999 > 18 85 O 0.78948311702524 0.78948311702524 0.12500000000000 15.999 > 7 86 O 0.78948311702524 0.78948311702524 0.62500000000000 15.999 > 7 87 O 0.54385021630809 0.66666666666667 0.45833333333333 15.999 > 8 88 O 0.54385021630809 0.66666666666667 0.95833333333333 15.999 > 8 89 O 0.66666666666667 0.54385021630809 0.29166666666667 15.999 > 9 90 O 0.66666666666667 0.54385021630809 0.79166666666667 15.999 > 9 91 O 0.21051688297476 0.21051688297476 0.37500000000000 15.999 > 10 92 O 0.21051688297476 0.21051688297476 0.87500000000000 15.999 > 10 93 O 0.45614978369191 0.33333333333333 0.04166666666667 15.999 > 11 94 O 0.45614978369191 0.33333333333333 0.54166666666667 15.999 > 11 95 O 0.33333333333333 0.45614978369191 0.20833333333333 15.999 > 12 96 O 0.33333333333333 0.45614978369191 0.70833333333333 15.999 > 12 97 O 0.33333333333333 0.56143493900915 0.45833333333333 15.999 > 13 98 O 0.33333333333333 0.56143493900915 0.95833333333333 15.999 > 13 99 O 0.10523172765751 0.10523172765751 0.12500000000000 15.999 > 14 100 O 0.10523172765751 0.10523172765751 0.62500000000000 15.999 > 14 101 O 0.56143493900915 0.33333333333333 0.29166666666667 15.999 > 15 102 O 0.56143493900915 0.33333333333333 0.79166666666667 15.999 > 15 103 O 0.66666666666667 0.43856506099085 0.04166666666667 15.999 > 16 104 O 0.66666666666667 0.43856506099085 0.54166666666667 15.999 > 16 105 O 0.89476827234249 0.89476827234249 0.37500000000000 15.999 > 17 106 O 0.89476827234249 0.89476827234249 0.87500000000000 15.999 > 17 107 O 0.43856506099085 0.66666666666667 0.20833333333333 15.999 > 18 108 O 0.43856506099085 0.66666666666667 0.70833333333333 15.999 > 18 *109 Rb 0.00000000000000 0.56079770699729 0.37500000000000 85.468 > 19 110 Rb 0.00000000000000 0.56079770699729 0.87500000000000 85.468 > 19 111 Rb 0.89413104033063 0.66666666666667 0.20833333333333 85.468 > 20 112 Rb 0.89413104033063 0.66666666666667 0.70833333333333 85.468 > 20 113 Rb 0.10586895966937 0.77253562633604 0.04166666666667 85.468 > 21 114 Rb 0.10586895966937 0.77253562633604 0.54166666666667 85.468 > 21 115 Rb 0.33333333333333 0.10586895966937 0.45833333333333 85.468 > 22 116 Rb 0.33333333333333 0.10586895966937 0.95833333333333 85.468 > 22 117 Rb 0.43920229300271 0.00000000000000 0.12500000000000 85.468 > 23 118 Rb 0.43920229300271 0.00000000000000 0.62500000000000 85.468 > 23 119 Rb 0.22746437366396 0.89413104033063 0.29166666666667 85.468 > 24 120 Rb 0.22746437366396 0.89413104033063 0.79166666666667 85.468 > 24 121 Rb 0.66666666666667 0.89413104033063 0.04166666666667 85.468 > 19 122 Rb 0.66666666666667 0.89413104033063 0.54166666666667 85.468 > 19 123 Rb 0.56079770699729 0.00000000000000 0.37500000000000 85.468 > 20 124 Rb 0.56079770699729 0.00000000000000 0.87500000000000 85.468 > 20 125 Rb 0.77253562633604 0.10586895966937 0.20833333333333 85.468 > 21 126 Rb 0.77253562633604 0.10586895966937 0.70833333333333 85.468 > 21 127 Rb 0.00000000000000 0.43920229300271 0.12500000000000 85.468 > 22 128 Rb 0.00000000000000 0.43920229300271 0.62500000000000 85.468 > 22 129 Rb 0.10586895966937 0.33333333333333 0.29166666666667 85.468 > 23 130 Rb 0.10586895966937 0.33333333333333 0.79166666666667 85.468 > 23 131 Rb 0.89413104033063 0.22746437366396 0.45833333333333 85.468 > 24 132 Rb 0.89413104033063 0.22746437366396 0.95833333333333 85.468 > 24 133 Rb 0.33333333333333 0.22746437366396 0.20833333333333 85.468 > 19 134 Rb 0.33333333333333 0.22746437366396 0.70833333333333 85.468 > 19 135 Rb 0.22746437366396 0.33333333333333 0.04166666666667 85.468 > 20 136 Rb 0.22746437366396 0.33333333333333 0.54166666666667 85.468 > 20 137 Rb 0.43920229300271 0.43920229300271 0.37500000000000 85.468 > 21 138 Rb 0.43920229300271 0.43920229300271 0.87500000000000 85.468 > 21 139 Rb 0.66666666666667 0.77253562633604 0.29166666666667 85.468 > 22 140 Rb 0.66666666666667 0.77253562633604 0.79166666666667 85.468 > 22 141 Rb 0.77253562633604 0.66666666666667 0.45833333333333 85.468 > 23 142 Rb 0.77253562633604 0.66666666666667 0.95833333333333 85.468 > 23 143 Rb 0.56079770699729 0.56079770699729 0.12500000000000 85.468 > 24 144 Rb 0.56079770699729 0.56079770699729 0.62500000000000 85.468 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5945716 0.0000000 0.0000000 0.0000000 2.5945716 0.0000000 0.0000000 0.0000000 2.2382282 -------------------------- Born effective charges -------------------------- 1 B 2.3965910 -0.3213320 -0.0180098 -0.3213320 2.7676332 -0.0103980 -0.0095116 -0.0054915 0.4852770 2 B 2.9531544 0.0000000 -0.0000000 -0.0000000 2.2110698 0.0207959 0.0000000 0.0109830 0.4852770 3 B 2.3965910 0.3213320 0.0180098 0.3213320 2.7676332 -0.0103980 0.0095116 -0.0054915 0.4852770 4 B 2.3965910 -0.3213320 -0.0180098 -0.3213320 2.7676332 -0.0103980 -0.0095116 -0.0054915 0.4852770 5 B 2.9531544 0.0000000 -0.0000000 -0.0000000 2.2110698 0.0207959 0.0000000 0.0109830 0.4852770 6 B 2.3965910 0.3213320 0.0180098 0.3213320 2.7676332 -0.0103980 0.0095116 -0.0054915 0.4852770 7 O -1.5833313 -0.4446608 -0.0538952 -0.4446608 -2.0967814 0.0311164 -0.0393830 0.0227378 -1.1521648 8 O -2.3535064 -0.0000000 0.0000000 -0.0000000 -1.3266063 -0.0622328 0.0000000 -0.0454756 -1.1521648 9 O -1.5833313 0.4446608 0.0538952 0.4446608 -2.0967814 0.0311164 0.0393830 0.0227378 -1.1521648 10 O -1.5833313 -0.4446608 -0.0538952 -0.4446608 -2.0967814 0.0311164 -0.0393830 0.0227378 -1.1521648 11 O -2.3535064 -0.0000000 0.0000000 -0.0000000 -1.3266063 -0.0622328 0.0000000 -0.0454756 -1.1521648 12 O -1.5833313 0.4446608 0.0538952 0.4446608 -2.0967814 0.0311164 0.0393830 0.0227378 -1.1521648 13 O -2.3075534 -0.5355850 0.0442007 -0.5355850 -1.6891132 0.0255193 0.0420101 0.0242545 -0.5506038 14 O -2.3075534 0.5355850 -0.0442007 0.5355850 -1.6891132 0.0255193 -0.0420101 0.0242545 -0.5506038 15 O -1.3798930 0.0000000 0.0000000 -0.0000000 -2.6167735 -0.0510386 0.0000000 -0.0485090 -0.5506038 16 O -2.3075534 -0.5355850 0.0442007 -0.5355850 -1.6891132 0.0255193 0.0420101 0.0242545 -0.5506038 17 O -2.3075534 0.5355850 -0.0442007 0.5355850 -1.6891132 0.0255193 -0.0420101 0.0242545 -0.5506038 18 O -1.3798930 0.0000000 0.0000000 -0.0000000 -2.6167735 -0.0510386 0.0000000 -0.0485090 -0.5506038 19 Rb 1.2775172 0.0367881 0.0251343 0.0367881 1.2350379 0.0145113 0.0508492 0.0293578 1.2174915 20 Rb 1.2137983 -0.0000000 0.0000000 -0.0000000 1.2987568 -0.0290226 0.0000000 -0.0587156 1.2174915 21 Rb 1.2775172 -0.0367881 -0.0251343 -0.0367881 1.2350379 0.0145113 -0.0508492 0.0293578 1.2174915 22 Rb 1.2775172 0.0367881 0.0251343 0.0367881 1.2350379 0.0145113 0.0508492 0.0293578 1.2174915 23 Rb 1.2137983 -0.0000000 0.0000000 -0.0000000 1.2987568 -0.0290226 0.0000000 -0.0587156 1.2174915 24 Rb 1.2775172 -0.0367881 -0.0251343 -0.0367881 1.2350379 0.0145113 -0.0508492 0.0293578 1.2174915 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 6), data: (628, 14) @ (14, 6) |-- (128, 122), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.016 Solver_block: 100 / 240 - Time: 2.259 Solver_block: 200 / 240 - Time: 2.311 Solver_block: 240 / 240 - Time: 0.992 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.605 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 6), data: (628, 14) @ (14, 6) |-- (128, 122), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:09:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:09:23]------------------------- 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 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.590498165848126 3.805025890146142 2.595750526666664 b -6.590498165848112 3.805025890146142 2.595750526666664 c 0.000000000000007 -7.610051780292296 2.595750526666664 Atomic positions (fractional): 1 B 0.75000000000000 0.63995628206170 0.86004371793830 10.811 2 B 0.63995628206170 0.86004371793831 0.75000000000000 10.811 3 B 0.86004371793830 0.75000000000000 0.63995628206170 10.811 4 B 0.25000000000000 0.36004371793831 0.13995628206170 10.811 5 B 0.36004371793830 0.13995628206170 0.25000000000000 10.811 6 B 0.13995628206170 0.25000000000000 0.36004371793830 10.811 7 O 0.03948311702524 0.25000000000000 0.46051688297476 15.999 8 O 0.46051688297476 0.03948311702524 0.25000000000000 15.999 9 O 0.25000000000000 0.46051688297476 0.03948311702524 15.999 10 O 0.96051688297476 0.75000000000000 0.53948311702524 15.999 11 O 0.53948311702524 0.96051688297476 0.75000000000000 15.999 12 O 0.75000000000000 0.53948311702525 0.96051688297476 15.999 13 O 0.25000000000000 0.14476827234249 0.35523172765751 15.999 14 O 0.35523172765751 0.25000000000000 0.14476827234249 15.999 15 O 0.14476827234249 0.35523172765752 0.25000000000000 15.999 16 O 0.75000000000000 0.85523172765752 0.64476827234249 15.999 17 O 0.64476827234249 0.75000000000000 0.85523172765751 15.999 18 O 0.85523172765751 0.64476827234249 0.75000000000000 15.999 19 Rb 0.75000000000000 0.31079770699730 0.18920229300271 85.468 20 Rb 0.31079770699729 0.18920229300271 0.75000000000000 85.468 21 Rb 0.18920229300271 0.75000000000000 0.31079770699729 85.468 22 Rb 0.25000000000000 0.68920229300271 0.81079770699729 85.468 23 Rb 0.68920229300271 0.81079770699729 0.25000000000000 85.468 24 Rb 0.81079770699729 0.25000000000000 0.68920229300271 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.180996331696239 0.000000000000000 0.000000000000000 b -6.590498165848119 11.415077670438439 0.000000000000000 c 0.000000000000000 0.000000000000000 15.574503160000001 Atomic positions (fractional): 1 B 0.00000000000000 0.88995628206170 0.37500000000000 10.811 > 1 2 B 0.00000000000000 0.88995628206170 0.87500000000000 10.811 > 1 3 B 0.22328961539503 0.66666666666667 0.20833333333333 10.811 > 3 4 B 0.22328961539503 0.66666666666667 0.70833333333333 10.811 > 3 5 B 0.77671038460497 0.44337705127164 0.04166666666667 10.811 > 5 6 B 0.77671038460497 0.44337705127164 0.54166666666667 10.811 > 5 7 B 0.33333333333333 0.77671038460497 0.45833333333333 10.811 > 7 8 B 0.33333333333333 0.77671038460497 0.95833333333333 10.811 > 7 9 B 0.11004371793830 0.00000000000000 0.12500000000000 10.811 > 9 10 B 0.11004371793830 0.00000000000000 0.62500000000000 10.811 > 9 11 B 0.55662294872836 0.22328961539503 0.29166666666667 10.811 > 11 12 B 0.55662294872836 0.22328961539503 0.79166666666667 10.811 > 11 13 B 0.66666666666667 0.22328961539503 0.04166666666667 10.811 > 1 14 B 0.66666666666667 0.22328961539503 0.54166666666667 10.811 > 1 15 B 0.88995628206170 0.00000000000000 0.37500000000000 10.811 > 3 16 B 0.88995628206170 0.00000000000000 0.87500000000000 10.811 > 3 17 B 0.44337705127164 0.77671038460497 0.20833333333333 10.811 > 5 18 B 0.44337705127164 0.77671038460497 0.70833333333333 10.811 > 5 19 B 0.00000000000000 0.11004371793830 0.12500000000000 10.811 > 7 20 B 0.00000000000000 0.11004371793830 0.62500000000000 10.811 > 7 21 B 0.77671038460497 0.33333333333333 0.29166666666667 10.811 > 9 22 B 0.77671038460497 0.33333333333333 0.79166666666667 10.811 > 9 23 B 0.22328961539503 0.55662294872836 0.45833333333333 10.811 > 11 24 B 0.22328961539503 0.55662294872836 0.95833333333333 10.811 > 11 25 B 0.33333333333333 0.55662294872836 0.20833333333333 10.811 > 1 26 B 0.33333333333333 0.55662294872836 0.70833333333333 10.811 > 1 27 B 0.55662294872836 0.33333333333333 0.04166666666667 10.811 > 3 28 B 0.55662294872836 0.33333333333333 0.54166666666667 10.811 > 3 29 B 0.11004371793830 0.11004371793830 0.37500000000000 10.811 > 5 30 B 0.11004371793830 0.11004371793830 0.87500000000000 10.811 > 5 31 B 0.66666666666667 0.44337705127164 0.29166666666667 10.811 > 7 32 B 0.66666666666667 0.44337705127164 0.79166666666667 10.811 > 7 33 B 0.44337705127164 0.66666666666667 0.45833333333333 10.811 > 9 34 B 0.44337705127164 0.66666666666667 0.95833333333333 10.811 > 9 35 B 0.88995628206170 0.88995628206170 0.12500000000000 10.811 > 11 36 B 0.88995628206170 0.88995628206170 0.62500000000000 10.811 > 11 37 O 0.45614978369191 0.12281645035858 0.29166666666667 15.999 > 37 38 O 0.45614978369191 0.12281645035858 0.79166666666667 15.999 > 37 39 O 0.21051688297476 0.00000000000000 0.12500000000000 15.999 > 39 40 O 0.21051688297476 0.00000000000000 0.62500000000000 15.999 > 39 41 O 0.33333333333333 0.87718354964142 0.45833333333333 15.999 > 41 42 O 0.33333333333333 0.87718354964142 0.95833333333333 15.999 > 41 43 O 0.87718354964142 0.54385021630809 0.04166666666667 15.999 > 43 44 O 0.87718354964142 0.54385021630809 0.54166666666667 15.999 > 43 45 O 0.12281645035858 0.66666666666667 0.20833333333333 15.999 > 45 46 O 0.12281645035858 0.66666666666667 0.70833333333333 15.999 > 45 47 O 0.00000000000000 0.78948311702524 0.37500000000000 15.999 > 47 48 O 0.00000000000000 0.78948311702524 0.87500000000000 15.999 > 47 49 O 0.00000000000000 0.89476827234249 0.12500000000000 15.999 > 49 50 O 0.00000000000000 0.89476827234249 0.62500000000000 15.999 > 49 51 O 0.77189839432418 0.43856506099085 0.29166666666667 15.999 > 51 52 O 0.77189839432418 0.43856506099085 0.79166666666667 15.999 > 51 53 O 0.22810160567582 0.66666666666667 0.45833333333333 15.999 > 53 54 O 0.22810160567582 0.66666666666667 0.95833333333333 15.999 > 53 55 O 0.33333333333333 0.77189839432418 0.20833333333333 15.999 > 55 56 O 0.33333333333333 0.77189839432418 0.70833333333333 15.999 > 55 57 O 0.56143493900915 0.22810160567582 0.04166666666667 15.999 > 57 58 O 0.56143493900915 0.22810160567582 0.54166666666667 15.999 > 57 59 O 0.10523172765751 0.00000000000000 0.37500000000000 15.999 > 59 60 O 0.10523172765751 0.00000000000000 0.87500000000000 15.999 > 59 61 O 0.12281645035858 0.45614978369191 0.45833333333333 15.999 > 37 62 O 0.12281645035858 0.45614978369191 0.95833333333333 15.999 > 37 63 O 0.87718354964142 0.33333333333333 0.29166666666667 15.999 > 39 64 O 0.87718354964142 0.33333333333333 0.79166666666667 15.999 > 39 65 O 0.00000000000000 0.21051688297476 0.12500000000000 15.999 > 41 66 O 0.00000000000000 0.21051688297476 0.62500000000000 15.999 > 41 67 O 0.54385021630809 0.87718354964142 0.20833333333333 15.999 > 43 68 O 0.54385021630809 0.87718354964142 0.70833333333333 15.999 > 43 69 O 0.78948311702524 0.00000000000000 0.37500000000000 15.999 > 45 70 O 0.78948311702524 0.00000000000000 0.87500000000000 15.999 > 45 71 O 0.66666666666667 0.12281645035858 0.04166666666667 15.999 > 47 72 O 0.66666666666667 0.12281645035858 0.54166666666667 15.999 > 47 73 O 0.66666666666667 0.22810160567582 0.29166666666667 15.999 > 49 74 O 0.66666666666667 0.22810160567582 0.79166666666667 15.999 > 49 75 O 0.43856506099085 0.77189839432418 0.45833333333333 15.999 > 51 76 O 0.43856506099085 0.77189839432418 0.95833333333333 15.999 > 51 77 O 0.89476827234249 0.00000000000000 0.12500000000000 15.999 > 53 78 O 0.89476827234249 0.00000000000000 0.62500000000000 15.999 > 53 79 O 0.00000000000000 0.10523172765751 0.37500000000000 15.999 > 55 80 O 0.00000000000000 0.10523172765751 0.87500000000000 15.999 > 55 81 O 0.22810160567582 0.56143493900915 0.20833333333333 15.999 > 57 82 O 0.22810160567582 0.56143493900915 0.70833333333333 15.999 > 57 83 O 0.77189839432418 0.33333333333333 0.04166666666667 15.999 > 59 84 O 0.77189839432418 0.33333333333333 0.54166666666667 15.999 > 59 85 O 0.78948311702524 0.78948311702524 0.12500000000000 15.999 > 37 86 O 0.78948311702524 0.78948311702524 0.62500000000000 15.999 > 37 87 O 0.54385021630809 0.66666666666667 0.45833333333333 15.999 > 39 88 O 0.54385021630809 0.66666666666667 0.95833333333333 15.999 > 39 89 O 0.66666666666667 0.54385021630809 0.29166666666667 15.999 > 41 90 O 0.66666666666667 0.54385021630809 0.79166666666667 15.999 > 41 91 O 0.21051688297476 0.21051688297476 0.37500000000000 15.999 > 43 92 O 0.21051688297476 0.21051688297476 0.87500000000000 15.999 > 43 93 O 0.45614978369191 0.33333333333333 0.04166666666667 15.999 > 45 94 O 0.45614978369191 0.33333333333333 0.54166666666667 15.999 > 45 95 O 0.33333333333333 0.45614978369191 0.20833333333333 15.999 > 47 96 O 0.33333333333333 0.45614978369191 0.70833333333333 15.999 > 47 97 O 0.33333333333333 0.56143493900915 0.45833333333333 15.999 > 49 98 O 0.33333333333333 0.56143493900915 0.95833333333333 15.999 > 49 99 O 0.10523172765751 0.10523172765751 0.12500000000000 15.999 > 51 100 O 0.10523172765751 0.10523172765751 0.62500000000000 15.999 > 51 101 O 0.56143493900915 0.33333333333333 0.29166666666667 15.999 > 53 102 O 0.56143493900915 0.33333333333333 0.79166666666667 15.999 > 53 103 O 0.66666666666667 0.43856506099085 0.04166666666667 15.999 > 55 104 O 0.66666666666667 0.43856506099085 0.54166666666667 15.999 > 55 105 O 0.89476827234249 0.89476827234249 0.37500000000000 15.999 > 57 106 O 0.89476827234249 0.89476827234249 0.87500000000000 15.999 > 57 107 O 0.43856506099085 0.66666666666667 0.20833333333333 15.999 > 59 108 O 0.43856506099085 0.66666666666667 0.70833333333333 15.999 > 59 109 Rb 0.00000000000000 0.56079770699729 0.37500000000000 85.468 > 109 110 Rb 0.00000000000000 0.56079770699729 0.87500000000000 85.468 > 109 111 Rb 0.89413104033063 0.66666666666667 0.20833333333333 85.468 > 111 112 Rb 0.89413104033063 0.66666666666667 0.70833333333333 85.468 > 111 113 Rb 0.10586895966937 0.77253562633604 0.04166666666667 85.468 > 113 114 Rb 0.10586895966937 0.77253562633604 0.54166666666667 85.468 > 113 115 Rb 0.33333333333333 0.10586895966937 0.45833333333333 85.468 > 115 116 Rb 0.33333333333333 0.10586895966937 0.95833333333333 85.468 > 115 117 Rb 0.43920229300271 0.00000000000000 0.12500000000000 85.468 > 117 118 Rb 0.43920229300271 0.00000000000000 0.62500000000000 85.468 > 117 119 Rb 0.22746437366396 0.89413104033063 0.29166666666667 85.468 > 119 120 Rb 0.22746437366396 0.89413104033063 0.79166666666667 85.468 > 119 121 Rb 0.66666666666667 0.89413104033063 0.04166666666667 85.468 > 109 122 Rb 0.66666666666667 0.89413104033063 0.54166666666667 85.468 > 109 123 Rb 0.56079770699729 0.00000000000000 0.37500000000000 85.468 > 111 124 Rb 0.56079770699729 0.00000000000000 0.87500000000000 85.468 > 111 125 Rb 0.77253562633604 0.10586895966937 0.20833333333333 85.468 > 113 126 Rb 0.77253562633604 0.10586895966937 0.70833333333333 85.468 > 113 127 Rb 0.00000000000000 0.43920229300271 0.12500000000000 85.468 > 115 128 Rb 0.00000000000000 0.43920229300271 0.62500000000000 85.468 > 115 129 Rb 0.10586895966937 0.33333333333333 0.29166666666667 85.468 > 117 130 Rb 0.10586895966937 0.33333333333333 0.79166666666667 85.468 > 117 131 Rb 0.89413104033063 0.22746437366396 0.45833333333333 85.468 > 119 132 Rb 0.89413104033063 0.22746437366396 0.95833333333333 85.468 > 119 133 Rb 0.33333333333333 0.22746437366396 0.20833333333333 85.468 > 109 134 Rb 0.33333333333333 0.22746437366396 0.70833333333333 85.468 > 109 135 Rb 0.22746437366396 0.33333333333333 0.04166666666667 85.468 > 111 136 Rb 0.22746437366396 0.33333333333333 0.54166666666667 85.468 > 111 137 Rb 0.43920229300271 0.43920229300271 0.37500000000000 85.468 > 113 138 Rb 0.43920229300271 0.43920229300271 0.87500000000000 85.468 > 113 139 Rb 0.66666666666667 0.77253562633604 0.29166666666667 85.468 > 115 140 Rb 0.66666666666667 0.77253562633604 0.79166666666667 85.468 > 115 141 Rb 0.77253562633604 0.66666666666667 0.45833333333333 85.468 > 117 142 Rb 0.77253562633604 0.66666666666667 0.95833333333333 85.468 > 117 143 Rb 0.56079770699729 0.56079770699729 0.12500000000000 85.468 > 119 144 Rb 0.56079770699729 0.56079770699729 0.62500000000000 85.468 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5945716 0.0000000 0.0000000 0.0000000 2.5945716 0.0000000 0.0000000 0.0000000 2.2382282 -------------------------- Born effective charges -------------------------- 1 B 2.3965910 -0.3213320 -0.0180098 -0.3213320 2.7676332 -0.0103980 -0.0095116 -0.0054915 0.4852770 2 B 2.9531544 0.0000000 -0.0000000 -0.0000000 2.2110698 0.0207959 0.0000000 0.0109830 0.4852770 3 B 2.3965910 0.3213320 0.0180098 0.3213320 2.7676332 -0.0103980 0.0095116 -0.0054915 0.4852770 4 B 2.3965910 -0.3213320 -0.0180098 -0.3213320 2.7676332 -0.0103980 -0.0095116 -0.0054915 0.4852770 5 B 2.9531544 0.0000000 -0.0000000 -0.0000000 2.2110698 0.0207959 0.0000000 0.0109830 0.4852770 6 B 2.3965910 0.3213320 0.0180098 0.3213320 2.7676332 -0.0103980 0.0095116 -0.0054915 0.4852770 7 O -1.5833313 -0.4446608 -0.0538952 -0.4446608 -2.0967814 0.0311164 -0.0393830 0.0227378 -1.1521648 8 O -2.3535064 -0.0000000 0.0000000 -0.0000000 -1.3266063 -0.0622328 0.0000000 -0.0454756 -1.1521648 9 O -1.5833313 0.4446608 0.0538952 0.4446608 -2.0967814 0.0311164 0.0393830 0.0227378 -1.1521648 10 O -1.5833313 -0.4446608 -0.0538952 -0.4446608 -2.0967814 0.0311164 -0.0393830 0.0227378 -1.1521648 11 O -2.3535064 -0.0000000 0.0000000 -0.0000000 -1.3266063 -0.0622328 0.0000000 -0.0454756 -1.1521648 12 O -1.5833313 0.4446608 0.0538952 0.4446608 -2.0967814 0.0311164 0.0393830 0.0227378 -1.1521648 13 O -2.3075534 -0.5355850 0.0442007 -0.5355850 -1.6891132 0.0255193 0.0420101 0.0242545 -0.5506038 14 O -2.3075534 0.5355850 -0.0442007 0.5355850 -1.6891132 0.0255193 -0.0420101 0.0242545 -0.5506038 15 O -1.3798930 0.0000000 0.0000000 -0.0000000 -2.6167735 -0.0510386 0.0000000 -0.0485090 -0.5506038 16 O -2.3075534 -0.5355850 0.0442007 -0.5355850 -1.6891132 0.0255193 0.0420101 0.0242545 -0.5506038 17 O -2.3075534 0.5355850 -0.0442007 0.5355850 -1.6891132 0.0255193 -0.0420101 0.0242545 -0.5506038 18 O -1.3798930 0.0000000 0.0000000 -0.0000000 -2.6167735 -0.0510386 0.0000000 -0.0485090 -0.5506038 19 Rb 1.2775172 0.0367881 0.0251343 0.0367881 1.2350379 0.0145113 0.0508492 0.0293578 1.2174915 20 Rb 1.2137983 -0.0000000 0.0000000 -0.0000000 1.2987568 -0.0290226 0.0000000 -0.0587156 1.2174915 21 Rb 1.2775172 -0.0367881 -0.0251343 -0.0367881 1.2350379 0.0145113 -0.0508492 0.0293578 1.2174915 22 Rb 1.2775172 0.0367881 0.0251343 0.0367881 1.2350379 0.0145113 0.0508492 0.0293578 1.2174915 23 Rb 1.2137983 -0.0000000 0.0000000 -0.0000000 1.2987568 -0.0290226 0.0000000 -0.0587156 1.2174915 24 Rb 1.2775172 -0.0367881 -0.0251343 -0.0367881 1.2350379 0.0145113 -0.0508492 0.0293578 1.2174915 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) 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 2026-01-08 09:09:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:09:46]------------------------- 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 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.590498165848126 3.805025890146142 2.595750526666664 b -6.590498165848112 3.805025890146142 2.595750526666664 c 0.000000000000007 -7.610051780292296 2.595750526666664 Atomic positions (fractional): 1 B 0.75000000000000 0.63995628206170 0.86004371793830 10.811 2 B 0.63995628206170 0.86004371793831 0.75000000000000 10.811 3 B 0.86004371793830 0.75000000000000 0.63995628206170 10.811 4 B 0.25000000000000 0.36004371793831 0.13995628206170 10.811 5 B 0.36004371793830 0.13995628206170 0.25000000000000 10.811 6 B 0.13995628206170 0.25000000000000 0.36004371793830 10.811 7 O 0.03948311702524 0.25000000000000 0.46051688297476 15.999 8 O 0.46051688297476 0.03948311702524 0.25000000000000 15.999 9 O 0.25000000000000 0.46051688297476 0.03948311702524 15.999 10 O 0.96051688297476 0.75000000000000 0.53948311702524 15.999 11 O 0.53948311702524 0.96051688297476 0.75000000000000 15.999 12 O 0.75000000000000 0.53948311702525 0.96051688297476 15.999 13 O 0.25000000000000 0.14476827234249 0.35523172765751 15.999 14 O 0.35523172765751 0.25000000000000 0.14476827234249 15.999 15 O 0.14476827234249 0.35523172765752 0.25000000000000 15.999 16 O 0.75000000000000 0.85523172765752 0.64476827234249 15.999 17 O 0.64476827234249 0.75000000000000 0.85523172765751 15.999 18 O 0.85523172765751 0.64476827234249 0.75000000000000 15.999 19 Rb 0.75000000000000 0.31079770699730 0.18920229300271 85.468 20 Rb 0.31079770699729 0.18920229300271 0.75000000000000 85.468 21 Rb 0.18920229300271 0.75000000000000 0.31079770699729 85.468 22 Rb 0.25000000000000 0.68920229300271 0.81079770699729 85.468 23 Rb 0.68920229300271 0.81079770699729 0.25000000000000 85.468 24 Rb 0.81079770699729 0.25000000000000 0.68920229300271 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.180996331696239 0.000000000000000 0.000000000000000 b -6.590498165848119 11.415077670438439 0.000000000000000 c 0.000000000000000 0.000000000000000 15.574503160000001 Atomic positions (fractional): 1 B 0.00000000000000 0.88995628206170 0.37500000000000 10.811 > 1 2 B 0.00000000000000 0.88995628206170 0.87500000000000 10.811 > 1 3 B 0.22328961539503 0.66666666666667 0.20833333333333 10.811 > 3 4 B 0.22328961539503 0.66666666666667 0.70833333333333 10.811 > 3 5 B 0.77671038460497 0.44337705127164 0.04166666666667 10.811 > 5 6 B 0.77671038460497 0.44337705127164 0.54166666666667 10.811 > 5 7 B 0.33333333333333 0.77671038460497 0.45833333333333 10.811 > 7 8 B 0.33333333333333 0.77671038460497 0.95833333333333 10.811 > 7 9 B 0.11004371793830 0.00000000000000 0.12500000000000 10.811 > 9 10 B 0.11004371793830 0.00000000000000 0.62500000000000 10.811 > 9 11 B 0.55662294872836 0.22328961539503 0.29166666666667 10.811 > 11 12 B 0.55662294872836 0.22328961539503 0.79166666666667 10.811 > 11 13 B 0.66666666666667 0.22328961539503 0.04166666666667 10.811 > 1 14 B 0.66666666666667 0.22328961539503 0.54166666666667 10.811 > 1 15 B 0.88995628206170 0.00000000000000 0.37500000000000 10.811 > 3 16 B 0.88995628206170 0.00000000000000 0.87500000000000 10.811 > 3 17 B 0.44337705127164 0.77671038460497 0.20833333333333 10.811 > 5 18 B 0.44337705127164 0.77671038460497 0.70833333333333 10.811 > 5 19 B 0.00000000000000 0.11004371793830 0.12500000000000 10.811 > 7 20 B 0.00000000000000 0.11004371793830 0.62500000000000 10.811 > 7 21 B 0.77671038460497 0.33333333333333 0.29166666666667 10.811 > 9 22 B 0.77671038460497 0.33333333333333 0.79166666666667 10.811 > 9 23 B 0.22328961539503 0.55662294872836 0.45833333333333 10.811 > 11 24 B 0.22328961539503 0.55662294872836 0.95833333333333 10.811 > 11 25 B 0.33333333333333 0.55662294872836 0.20833333333333 10.811 > 1 26 B 0.33333333333333 0.55662294872836 0.70833333333333 10.811 > 1 27 B 0.55662294872836 0.33333333333333 0.04166666666667 10.811 > 3 28 B 0.55662294872836 0.33333333333333 0.54166666666667 10.811 > 3 29 B 0.11004371793830 0.11004371793830 0.37500000000000 10.811 > 5 30 B 0.11004371793830 0.11004371793830 0.87500000000000 10.811 > 5 31 B 0.66666666666667 0.44337705127164 0.29166666666667 10.811 > 7 32 B 0.66666666666667 0.44337705127164 0.79166666666667 10.811 > 7 33 B 0.44337705127164 0.66666666666667 0.45833333333333 10.811 > 9 34 B 0.44337705127164 0.66666666666667 0.95833333333333 10.811 > 9 35 B 0.88995628206170 0.88995628206170 0.12500000000000 10.811 > 11 36 B 0.88995628206170 0.88995628206170 0.62500000000000 10.811 > 11 37 O 0.45614978369191 0.12281645035858 0.29166666666667 15.999 > 37 38 O 0.45614978369191 0.12281645035858 0.79166666666667 15.999 > 37 39 O 0.21051688297476 0.00000000000000 0.12500000000000 15.999 > 39 40 O 0.21051688297476 0.00000000000000 0.62500000000000 15.999 > 39 41 O 0.33333333333333 0.87718354964142 0.45833333333333 15.999 > 41 42 O 0.33333333333333 0.87718354964142 0.95833333333333 15.999 > 41 43 O 0.87718354964142 0.54385021630809 0.04166666666667 15.999 > 43 44 O 0.87718354964142 0.54385021630809 0.54166666666667 15.999 > 43 45 O 0.12281645035858 0.66666666666667 0.20833333333333 15.999 > 45 46 O 0.12281645035858 0.66666666666667 0.70833333333333 15.999 > 45 47 O 0.00000000000000 0.78948311702524 0.37500000000000 15.999 > 47 48 O 0.00000000000000 0.78948311702524 0.87500000000000 15.999 > 47 49 O 0.00000000000000 0.89476827234249 0.12500000000000 15.999 > 49 50 O 0.00000000000000 0.89476827234249 0.62500000000000 15.999 > 49 51 O 0.77189839432418 0.43856506099085 0.29166666666667 15.999 > 51 52 O 0.77189839432418 0.43856506099085 0.79166666666667 15.999 > 51 53 O 0.22810160567582 0.66666666666667 0.45833333333333 15.999 > 53 54 O 0.22810160567582 0.66666666666667 0.95833333333333 15.999 > 53 55 O 0.33333333333333 0.77189839432418 0.20833333333333 15.999 > 55 56 O 0.33333333333333 0.77189839432418 0.70833333333333 15.999 > 55 57 O 0.56143493900915 0.22810160567582 0.04166666666667 15.999 > 57 58 O 0.56143493900915 0.22810160567582 0.54166666666667 15.999 > 57 59 O 0.10523172765751 0.00000000000000 0.37500000000000 15.999 > 59 60 O 0.10523172765751 0.00000000000000 0.87500000000000 15.999 > 59 61 O 0.12281645035858 0.45614978369191 0.45833333333333 15.999 > 37 62 O 0.12281645035858 0.45614978369191 0.95833333333333 15.999 > 37 63 O 0.87718354964142 0.33333333333333 0.29166666666667 15.999 > 39 64 O 0.87718354964142 0.33333333333333 0.79166666666667 15.999 > 39 65 O 0.00000000000000 0.21051688297476 0.12500000000000 15.999 > 41 66 O 0.00000000000000 0.21051688297476 0.62500000000000 15.999 > 41 67 O 0.54385021630809 0.87718354964142 0.20833333333333 15.999 > 43 68 O 0.54385021630809 0.87718354964142 0.70833333333333 15.999 > 43 69 O 0.78948311702524 0.00000000000000 0.37500000000000 15.999 > 45 70 O 0.78948311702524 0.00000000000000 0.87500000000000 15.999 > 45 71 O 0.66666666666667 0.12281645035858 0.04166666666667 15.999 > 47 72 O 0.66666666666667 0.12281645035858 0.54166666666667 15.999 > 47 73 O 0.66666666666667 0.22810160567582 0.29166666666667 15.999 > 49 74 O 0.66666666666667 0.22810160567582 0.79166666666667 15.999 > 49 75 O 0.43856506099085 0.77189839432418 0.45833333333333 15.999 > 51 76 O 0.43856506099085 0.77189839432418 0.95833333333333 15.999 > 51 77 O 0.89476827234249 0.00000000000000 0.12500000000000 15.999 > 53 78 O 0.89476827234249 0.00000000000000 0.62500000000000 15.999 > 53 79 O 0.00000000000000 0.10523172765751 0.37500000000000 15.999 > 55 80 O 0.00000000000000 0.10523172765751 0.87500000000000 15.999 > 55 81 O 0.22810160567582 0.56143493900915 0.20833333333333 15.999 > 57 82 O 0.22810160567582 0.56143493900915 0.70833333333333 15.999 > 57 83 O 0.77189839432418 0.33333333333333 0.04166666666667 15.999 > 59 84 O 0.77189839432418 0.33333333333333 0.54166666666667 15.999 > 59 85 O 0.78948311702524 0.78948311702524 0.12500000000000 15.999 > 37 86 O 0.78948311702524 0.78948311702524 0.62500000000000 15.999 > 37 87 O 0.54385021630809 0.66666666666667 0.45833333333333 15.999 > 39 88 O 0.54385021630809 0.66666666666667 0.95833333333333 15.999 > 39 89 O 0.66666666666667 0.54385021630809 0.29166666666667 15.999 > 41 90 O 0.66666666666667 0.54385021630809 0.79166666666667 15.999 > 41 91 O 0.21051688297476 0.21051688297476 0.37500000000000 15.999 > 43 92 O 0.21051688297476 0.21051688297476 0.87500000000000 15.999 > 43 93 O 0.45614978369191 0.33333333333333 0.04166666666667 15.999 > 45 94 O 0.45614978369191 0.33333333333333 0.54166666666667 15.999 > 45 95 O 0.33333333333333 0.45614978369191 0.20833333333333 15.999 > 47 96 O 0.33333333333333 0.45614978369191 0.70833333333333 15.999 > 47 97 O 0.33333333333333 0.56143493900915 0.45833333333333 15.999 > 49 98 O 0.33333333333333 0.56143493900915 0.95833333333333 15.999 > 49 99 O 0.10523172765751 0.10523172765751 0.12500000000000 15.999 > 51 100 O 0.10523172765751 0.10523172765751 0.62500000000000 15.999 > 51 101 O 0.56143493900915 0.33333333333333 0.29166666666667 15.999 > 53 102 O 0.56143493900915 0.33333333333333 0.79166666666667 15.999 > 53 103 O 0.66666666666667 0.43856506099085 0.04166666666667 15.999 > 55 104 O 0.66666666666667 0.43856506099085 0.54166666666667 15.999 > 55 105 O 0.89476827234249 0.89476827234249 0.37500000000000 15.999 > 57 106 O 0.89476827234249 0.89476827234249 0.87500000000000 15.999 > 57 107 O 0.43856506099085 0.66666666666667 0.20833333333333 15.999 > 59 108 O 0.43856506099085 0.66666666666667 0.70833333333333 15.999 > 59 109 Rb 0.00000000000000 0.56079770699729 0.37500000000000 85.468 > 109 110 Rb 0.00000000000000 0.56079770699729 0.87500000000000 85.468 > 109 111 Rb 0.89413104033063 0.66666666666667 0.20833333333333 85.468 > 111 112 Rb 0.89413104033063 0.66666666666667 0.70833333333333 85.468 > 111 113 Rb 0.10586895966937 0.77253562633604 0.04166666666667 85.468 > 113 114 Rb 0.10586895966937 0.77253562633604 0.54166666666667 85.468 > 113 115 Rb 0.33333333333333 0.10586895966937 0.45833333333333 85.468 > 115 116 Rb 0.33333333333333 0.10586895966937 0.95833333333333 85.468 > 115 117 Rb 0.43920229300271 0.00000000000000 0.12500000000000 85.468 > 117 118 Rb 0.43920229300271 0.00000000000000 0.62500000000000 85.468 > 117 119 Rb 0.22746437366396 0.89413104033063 0.29166666666667 85.468 > 119 120 Rb 0.22746437366396 0.89413104033063 0.79166666666667 85.468 > 119 121 Rb 0.66666666666667 0.89413104033063 0.04166666666667 85.468 > 109 122 Rb 0.66666666666667 0.89413104033063 0.54166666666667 85.468 > 109 123 Rb 0.56079770699729 0.00000000000000 0.37500000000000 85.468 > 111 124 Rb 0.56079770699729 0.00000000000000 0.87500000000000 85.468 > 111 125 Rb 0.77253562633604 0.10586895966937 0.20833333333333 85.468 > 113 126 Rb 0.77253562633604 0.10586895966937 0.70833333333333 85.468 > 113 127 Rb 0.00000000000000 0.43920229300271 0.12500000000000 85.468 > 115 128 Rb 0.00000000000000 0.43920229300271 0.62500000000000 85.468 > 115 129 Rb 0.10586895966937 0.33333333333333 0.29166666666667 85.468 > 117 130 Rb 0.10586895966937 0.33333333333333 0.79166666666667 85.468 > 117 131 Rb 0.89413104033063 0.22746437366396 0.45833333333333 85.468 > 119 132 Rb 0.89413104033063 0.22746437366396 0.95833333333333 85.468 > 119 133 Rb 0.33333333333333 0.22746437366396 0.20833333333333 85.468 > 109 134 Rb 0.33333333333333 0.22746437366396 0.70833333333333 85.468 > 109 135 Rb 0.22746437366396 0.33333333333333 0.04166666666667 85.468 > 111 136 Rb 0.22746437366396 0.33333333333333 0.54166666666667 85.468 > 111 137 Rb 0.43920229300271 0.43920229300271 0.37500000000000 85.468 > 113 138 Rb 0.43920229300271 0.43920229300271 0.87500000000000 85.468 > 113 139 Rb 0.66666666666667 0.77253562633604 0.29166666666667 85.468 > 115 140 Rb 0.66666666666667 0.77253562633604 0.79166666666667 85.468 > 115 141 Rb 0.77253562633604 0.66666666666667 0.45833333333333 85.468 > 117 142 Rb 0.77253562633604 0.66666666666667 0.95833333333333 85.468 > 117 143 Rb 0.56079770699729 0.56079770699729 0.12500000000000 85.468 > 119 144 Rb 0.56079770699729 0.56079770699729 0.62500000000000 85.468 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5945716 0.0000000 0.0000000 0.0000000 2.5945716 0.0000000 0.0000000 0.0000000 2.2382282 -------------------------- Born effective charges -------------------------- 1 B 2.3965910 -0.3213320 -0.0180098 -0.3213320 2.7676332 -0.0103980 -0.0095116 -0.0054915 0.4852770 2 B 2.9531544 0.0000000 -0.0000000 -0.0000000 2.2110698 0.0207959 0.0000000 0.0109830 0.4852770 3 B 2.3965910 0.3213320 0.0180098 0.3213320 2.7676332 -0.0103980 0.0095116 -0.0054915 0.4852770 4 B 2.3965910 -0.3213320 -0.0180098 -0.3213320 2.7676332 -0.0103980 -0.0095116 -0.0054915 0.4852770 5 B 2.9531544 0.0000000 -0.0000000 -0.0000000 2.2110698 0.0207959 0.0000000 0.0109830 0.4852770 6 B 2.3965910 0.3213320 0.0180098 0.3213320 2.7676332 -0.0103980 0.0095116 -0.0054915 0.4852770 7 O -1.5833313 -0.4446608 -0.0538952 -0.4446608 -2.0967814 0.0311164 -0.0393830 0.0227378 -1.1521648 8 O -2.3535064 -0.0000000 0.0000000 -0.0000000 -1.3266063 -0.0622328 0.0000000 -0.0454756 -1.1521648 9 O -1.5833313 0.4446608 0.0538952 0.4446608 -2.0967814 0.0311164 0.0393830 0.0227378 -1.1521648 10 O -1.5833313 -0.4446608 -0.0538952 -0.4446608 -2.0967814 0.0311164 -0.0393830 0.0227378 -1.1521648 11 O -2.3535064 -0.0000000 0.0000000 -0.0000000 -1.3266063 -0.0622328 0.0000000 -0.0454756 -1.1521648 12 O -1.5833313 0.4446608 0.0538952 0.4446608 -2.0967814 0.0311164 0.0393830 0.0227378 -1.1521648 13 O -2.3075534 -0.5355850 0.0442007 -0.5355850 -1.6891132 0.0255193 0.0420101 0.0242545 -0.5506038 14 O -2.3075534 0.5355850 -0.0442007 0.5355850 -1.6891132 0.0255193 -0.0420101 0.0242545 -0.5506038 15 O -1.3798930 0.0000000 0.0000000 -0.0000000 -2.6167735 -0.0510386 0.0000000 -0.0485090 -0.5506038 16 O -2.3075534 -0.5355850 0.0442007 -0.5355850 -1.6891132 0.0255193 0.0420101 0.0242545 -0.5506038 17 O -2.3075534 0.5355850 -0.0442007 0.5355850 -1.6891132 0.0255193 -0.0420101 0.0242545 -0.5506038 18 O -1.3798930 0.0000000 0.0000000 -0.0000000 -2.6167735 -0.0510386 0.0000000 -0.0485090 -0.5506038 19 Rb 1.2775172 0.0367881 0.0251343 0.0367881 1.2350379 0.0145113 0.0508492 0.0293578 1.2174915 20 Rb 1.2137983 -0.0000000 0.0000000 -0.0000000 1.2987568 -0.0290226 0.0000000 -0.0587156 1.2174915 21 Rb 1.2775172 -0.0367881 -0.0251343 -0.0367881 1.2350379 0.0145113 -0.0508492 0.0293578 1.2174915 22 Rb 1.2775172 0.0367881 0.0251343 0.0367881 1.2350379 0.0145113 0.0508492 0.0293578 1.2174915 23 Rb 1.2137983 -0.0000000 0.0000000 -0.0000000 1.2987568 -0.0290226 0.0000000 -0.0587156 1.2174915 24 Rb 1.2775172 -0.0367881 -0.0251343 -0.0367881 1.2350379 0.0145113 -0.0508492 0.0293578 1.2174915 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 321, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 0.000 0.000) 0.000 11.069 ( 0.000 0.000 0.000) 0.000 11.069 ( 0.000 0.000 0.000) 0.000 13.543 ( 0.000 0.000 0.000) 0.000 13.543 ( 0.000 0.000 0.000) 0.000 13.590 ( 0.000 0.000 0.000) 0.000 13.590 ( 0.000 0.000 0.000) 0.000 17.383 ( 0.000 0.000 0.000) 0.000 17.385 ( 0.000 0.000 0.000) 0.000 17.678 ( 0.000 0.000 0.000) 0.000 17.693 ( 0.000 0.000 0.000) 0.000 20.283 ( 0.000 0.000 0.000) 0.000 20.283 ( 0.000 0.000 0.000) 0.000 20.616 ( 0.000 0.000 0.000) 0.000 20.616 ( 0.000 0.000 0.000) 0.000 20.983 ( 0.000 0.000 0.000) 0.000 21.696 ( 0.000 0.000 0.000) 0.000 22.280 ( 0.000 0.000 0.000) 0.000 22.294 ( 0.000 0.000 0.000) 0.000 27.797 ( 0.000 0.000 0.000) 0.000 27.797 ( 0.000 0.000 0.000) 0.000 27.903 ( 0.000 0.000 0.000) 0.000 27.903 ( 0.000 0.000 0.000) 0.000 32.154 ( 0.000 0.000 0.000) 0.000 32.155 ( 0.000 0.000 0.000) 0.000 35.470 ( 0.000 0.000 0.000) 0.000 35.470 ( 0.000 0.000 0.000) 0.000 35.915 ( 0.000 0.000 0.000) 0.000 35.915 ( 0.000 0.000 0.000) 0.000 41.672 ( 0.000 0.000 0.000) 0.000 41.672 ( 0.000 0.000 0.000) 0.000 41.947 ( 0.000 0.000 0.000) 0.000 41.947 ( 0.000 0.000 0.000) 0.000 44.816 ( 0.000 0.000 0.000) 0.000 45.116 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 10.152 5.861 15.292) 19.269 0.423 ( 18.326 10.581 11.247) 23.964 0.639 ( 24.892 14.372 19.587) 34.783 1.435 ( 3.666 2.117 5.041) 6.583 1.701 ( -7.020 -4.053 1.743) 8.292 1.766 ( 1.072 0.619 -2.016) 2.366 1.824 ( 2.357 1.361 0.686) 2.806 2.016 ( -3.101 -1.790 0.429) 3.607 2.028 ( -1.312 -0.758 -0.380) 1.562 2.175 ( 1.486 0.858 -2.499) 3.031 2.283 ( -0.664 -0.383 2.434) 2.552 2.295 ( -0.114 -0.066 3.469) 3.472 2.376 ( 2.018 1.165 -2.329) 3.294 2.701 ( -2.059 -1.189 -1.439) 2.779 2.772 ( 6.122 3.535 -4.367) 8.310 2.979 ( -1.900 -1.097 -4.434) 4.947 3.010 ( -1.666 -0.962 -1.442) 2.404 3.265 ( -3.138 -1.812 -1.036) 3.769 3.477 ( -1.767 -1.020 0.436) 2.086 3.588 ( -10.116 -5.840 6.964) 13.599 3.596 ( -0.668 -0.386 -0.316) 0.834 3.626 ( -6.796 -3.924 7.841) 11.093 3.765 ( 3.963 2.288 1.654) 4.865 3.848 ( -4.535 -2.618 4.974) 7.223 4.201 ( 1.297 0.749 0.176) 1.508 4.263 ( -2.752 -1.589 -3.790) 4.946 4.320 ( 2.733 1.578 -1.994) 3.733 4.384 ( -1.166 -0.673 4.670) 4.860 4.456 ( -3.187 -1.840 1.152) 3.856 4.653 ( 14.154 8.172 -15.961) 22.845 5.050 ( -2.085 -1.204 -4.327) 4.952 5.060 ( -3.856 -2.226 -1.859) 4.825 5.129 ( -4.396 -2.538 1.451) 5.279 5.271 ( 3.909 2.257 0.386) 4.531 5.429 ( 16.083 9.286 2.412) 18.727 6.357 ( -30.172 -17.420 20.788) 40.570 10.846 ( -0.169 -0.098 -0.172) 0.260 10.904 ( 5.168 2.984 -3.964) 7.164 11.061 ( -1.395 -0.805 0.101) 1.614 11.065 ( -0.043 -0.025 -0.454) 0.457 13.545 ( 0.119 0.069 0.176) 0.223 13.547 ( 0.561 0.324 0.115) 0.658 13.588 ( -0.237 -0.137 -0.057) 0.279 13.596 ( 0.380 0.219 0.138) 0.460 17.388 ( -0.021 -0.012 0.618) 0.619 17.389 ( 0.637 0.368 -0.072) 0.739 17.677 ( 0.060 0.034 -0.137) 0.153 17.695 ( 0.067 0.039 0.135) 0.155 20.294 ( 0.020 0.012 1.436) 1.437 20.296 ( 0.187 0.108 1.535) 1.550 20.603 ( -0.282 -0.163 -1.361) 1.400 20.603 ( -0.144 -0.083 -1.402) 1.412 21.293 ( -19.223 -11.098 16.620) 27.729 21.681 ( 0.331 0.191 -2.145) 2.179 22.279 ( -0.079 -0.046 -0.074) 0.117 22.292 ( -0.201 -0.116 -0.046) 0.237 27.793 ( -0.733 -0.423 0.142) 0.858 27.821 ( 2.009 1.160 -1.070) 2.555 27.897 ( -0.333 -0.192 -0.448) 0.590 27.900 ( -0.074 -0.043 -0.287) 0.300 32.154 ( -0.002 -0.001 0.019) 0.020 32.155 ( -0.010 -0.006 0.006) 0.013 35.494 ( -0.592 -0.342 3.394) 3.462 35.522 ( 1.228 0.709 5.337) 5.522 35.908 ( 2.079 1.200 -2.552) 3.503 36.454 ( 48.725 28.131 -41.553) 69.944 41.680 ( -0.072 -0.042 0.986) 0.989 41.934 ( -1.107 -0.639 -0.671) 1.443 41.987 ( 3.474 2.006 2.149) 4.551 42.389 ( 75.298 43.474 -57.939) 104.483 44.814 ( -1.522 -0.878 0.869) 1.960 45.089 ( -0.511 -0.295 -2.963) 3.021 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 8.760 5.058 13.580) 16.933 0.815 ( 16.490 9.521 9.923) 21.472 1.243 ( 21.491 12.408 18.200) 30.774 1.554 ( 1.515 0.874 2.360) 2.937 1.655 ( -4.014 -2.318 1.556) 4.889 1.760 ( 3.448 1.991 -0.526) 4.016 1.845 ( 0.293 0.169 -0.277) 0.437 1.995 ( -3.832 -2.213 2.375) 5.022 2.003 ( -1.958 -1.130 0.171) 2.267 2.135 ( 1.307 0.754 -3.980) 4.256 2.318 ( 1.006 0.581 0.494) 1.263 2.361 ( 1.838 1.061 -1.817) 2.794 2.361 ( 0.451 0.260 4.190) 4.222 2.617 ( -3.689 -2.130 -4.380) 6.110 2.773 ( 4.106 2.371 -3.562) 5.930 2.887 ( -0.407 -0.235 -4.474) 4.499 2.963 ( -1.301 -0.751 -1.515) 2.134 3.195 ( -6.149 -3.550 -0.493) 7.118 3.449 ( -3.287 -1.897 0.263) 3.804 3.567 ( -4.836 -2.792 2.174) 5.992 3.589 ( -0.439 -0.253 0.460) 0.684 3.690 ( -0.869 -0.502 6.017) 6.100 3.853 ( 5.066 2.925 1.932) 6.161 3.855 ( -2.194 -1.267 0.452) 2.573 4.153 ( -3.831 -2.212 -4.014) 5.973 4.220 ( 0.874 0.505 0.056) 1.011 4.300 ( 4.642 2.680 -6.905) 8.741 4.418 ( -4.788 -2.765 0.707) 5.574 4.455 ( -2.809 -1.622 6.472) 7.239 4.579 ( 3.933 2.271 -6.168) 7.659 4.968 ( -2.855 -1.648 -1.532) 3.635 5.020 ( -0.959 -0.554 0.516) 1.222 5.096 ( -3.021 -1.744 0.382) 3.509 5.298 ( 2.229 1.287 -2.038) 3.283 5.673 ( 16.810 9.705 1.462) 19.466 6.289 ( -20.025 -11.561 10.498) 25.394 10.842 ( -0.026 -0.015 -0.020) 0.036 10.904 ( 2.475 1.429 -2.170) 3.589 11.040 ( -2.269 -1.310 0.419) 2.653 11.054 ( 0.033 0.019 -0.878) 0.879 13.551 ( 0.194 0.112 0.276) 0.355 13.560 ( 0.955 0.551 0.167) 1.115 13.583 ( -0.308 -0.178 -0.057) 0.360 13.603 ( 0.189 0.109 0.259) 0.339 17.398 ( 1.145 0.661 -0.214) 1.340 17.400 ( -0.240 -0.138 1.011) 1.048 17.677 ( 0.272 0.157 -0.127) 0.339 17.698 ( -0.073 -0.042 0.128) 0.153 20.329 ( 0.108 0.062 2.696) 2.698 20.335 ( 0.314 0.181 2.763) 2.787 20.567 ( -0.423 -0.244 -2.497) 2.544 20.568 ( -0.290 -0.167 -2.648) 2.669 21.330 ( -9.254 -5.343 10.409) 14.918 21.635 ( 0.759 0.438 -4.331) 4.418 22.276 ( -0.068 -0.039 -0.097) 0.125 22.287 ( -0.343 -0.198 -0.083) 0.404 27.786 ( -0.934 -0.539 0.492) 1.185 27.830 ( 1.269 0.733 -0.539) 1.561 27.882 ( -0.592 -0.342 -0.620) 0.923 27.893 ( -0.115 -0.066 -0.404) 0.425 32.154 ( -0.000 -0.000 0.023) 0.023 32.155 ( -0.009 -0.005 0.009) 0.014 35.560 ( -1.346 -0.777 6.206) 6.398 35.663 ( 1.222 0.706 9.933) 10.033 35.883 ( 3.313 1.913 -4.882) 6.202 36.377 ( 22.350 12.904 -24.096) 35.308 41.703 ( 0.275 0.159 1.692) 1.722 41.899 ( -1.935 -1.117 -1.252) 2.562 42.096 ( 4.922 2.842 4.415) 7.197 42.413 ( 33.321 19.238 -25.037) 45.904 44.808 ( -2.685 -1.550 1.911) 3.642 45.015 ( -0.481 -0.278 -5.198) 5.228 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 7.118 4.110 11.202) 13.894 1.146 ( 12.859 7.424 7.504) 16.637 1.507 ( -1.680 -0.970 -5.812) 6.128 1.576 ( -3.243 -1.872 1.200) 3.932 1.769 ( 7.705 4.448 10.766) 13.966 1.835 ( 3.515 2.030 1.831) 4.453 1.842 ( 1.395 0.806 1.019) 1.907 1.962 ( -3.952 -2.282 -1.329) 4.753 2.014 ( 2.371 1.369 4.096) 4.927 2.123 ( 0.551 0.318 1.797) 1.907 2.286 ( 2.330 1.345 -5.545) 6.164 2.402 ( 1.480 0.855 3.191) 3.620 2.432 ( -0.563 -0.325 2.486) 2.569 2.489 ( -1.794 -1.036 -5.193) 5.590 2.762 ( 2.796 1.614 -3.265) 4.591 2.816 ( 0.005 0.003 -4.771) 4.771 2.943 ( 1.838 1.061 -1.070) 2.377 3.087 ( -9.814 -5.666 0.002) 11.332 3.430 ( -1.300 -0.751 1.954) 2.464 3.533 ( -3.466 -2.001 0.057) 4.002 3.605 ( 0.252 0.145 1.903) 1.925 3.760 ( -1.414 -0.816 -0.795) 1.816 3.821 ( 0.326 0.188 1.922) 1.959 3.944 ( 4.188 2.418 0.956) 4.930 4.054 ( -2.930 -1.692 -1.977) 3.919 4.187 ( -0.697 -0.403 -5.084) 5.148 4.264 ( 3.821 2.206 -2.216) 4.937 4.360 ( -5.072 -2.929 0.060) 5.857 4.511 ( -4.254 -2.456 5.868) 7.652 4.556 ( 4.188 2.418 -4.014) 6.284 4.942 ( -2.709 -1.564 2.824) 4.214 5.021 ( 3.043 1.757 -3.845) 5.209 5.093 ( -4.155 -2.399 6.383) 7.985 5.261 ( 1.587 0.916 -5.391) 5.694 5.889 ( 16.604 9.587 -1.010) 19.200 6.190 ( -17.445 -10.072 6.638) 21.210 10.848 ( 0.345 0.199 0.557) 0.685 10.893 ( 0.786 0.454 -1.830) 2.042 11.024 ( -1.905 -1.100 1.017) 2.423 11.039 ( 0.312 0.180 -1.208) 1.261 13.558 ( 0.219 0.126 0.287) 0.383 13.570 ( 0.201 0.116 -0.150) 0.276 13.584 ( 0.605 0.349 0.228) 0.735 13.606 ( -0.311 -0.179 0.112) 0.376 17.409 ( 1.347 0.778 -0.469) 1.625 17.411 ( -0.685 -0.396 1.052) 1.317 17.681 ( 0.533 0.308 -0.007) 0.615 17.696 ( -0.379 -0.219 0.010) 0.437 20.382 ( 0.244 0.141 3.560) 3.571 20.390 ( 0.366 0.211 3.441) 3.467 20.513 ( -0.393 -0.227 -3.510) 3.539 20.514 ( -0.412 -0.238 -3.258) 3.293 21.393 ( -5.337 -3.081 8.885) 10.813 21.563 ( 1.530 0.884 -6.344) 6.585 22.275 ( 0.062 0.036 -0.053) 0.089 22.281 ( -0.362 -0.209 -0.082) 0.426 27.788 ( -0.576 -0.333 1.026) 1.223 27.826 ( 0.382 0.221 -1.338) 1.409 27.871 ( -0.104 -0.060 0.089) 0.150 27.885 ( -0.146 -0.084 -0.377) 0.413 32.155 ( -0.004 -0.003 0.019) 0.020 32.155 ( -0.001 -0.001 0.004) 0.004 35.652 ( -2.297 -1.326 7.915) 8.348 35.821 ( 3.776 2.180 -4.294) 6.120 35.868 ( -1.137 -0.656 11.023) 11.101 36.246 ( 11.978 6.915 -19.198) 23.662 41.741 ( 1.021 0.589 2.026) 2.344 41.848 ( -2.197 -1.268 -1.722) 3.066 42.237 ( 2.629 1.518 6.636) 7.297 42.414 ( 15.791 9.117 -13.899) 22.927 44.813 ( -2.959 -1.708 3.352) 4.786 44.922 ( 0.480 0.277 -5.940) 5.966 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -3.519 -2.032 -5.711) 7.010 1.261 ( 3.519 2.032 5.711) 7.010 1.472 ( -8.997 -5.194 -0.717) 10.414 1.472 ( 8.997 5.194 0.717) 10.414 1.860 ( 0.880 0.508 -3.595) 3.736 1.860 ( -0.880 -0.508 3.595) 3.736 1.895 ( -1.544 -0.892 0.006) 1.783 1.895 ( 1.544 0.892 -0.006) 1.783 2.169 ( 4.056 2.342 -3.406) 5.791 2.169 ( -4.056 -2.342 3.406) 5.791 2.298 ( -4.317 -2.493 -7.863) 9.310 2.298 ( 4.317 2.493 7.863) 9.310 2.472 ( -2.188 -1.263 -1.228) 2.809 2.472 ( 2.188 1.263 1.228) 2.809 2.753 ( -0.714 -0.412 -0.703) 1.083 2.753 ( 0.714 0.412 0.703) 1.083 2.982 ( -7.288 -4.208 1.123) 8.491 2.982 ( 7.288 4.208 -1.123) 8.491 3.478 ( -2.268 -1.309 -2.263) 3.461 3.478 ( 2.268 1.309 2.263) 3.461 3.665 ( -1.798 -1.038 -4.287) 4.763 3.665 ( 1.798 1.038 4.287) 4.763 3.912 ( -2.223 -1.283 -4.257) 4.971 3.912 ( 2.223 1.283 4.257) 4.971 4.087 ( -2.375 -1.371 -4.180) 4.999 4.087 ( 2.375 1.371 4.180) 4.999 4.300 ( -4.374 -2.525 0.195) 5.054 4.300 ( 4.374 2.525 -0.195) 5.054 4.540 ( 4.644 2.681 -4.995) 7.329 4.540 ( -4.644 -2.681 4.995) 7.329 4.978 ( 2.304 1.330 -4.909) 5.584 4.978 ( -2.304 -1.330 4.909) 5.584 5.176 ( 1.975 1.140 -7.555) 7.892 5.176 ( -1.975 -1.140 7.555) 7.892 6.059 ( -16.582 -9.573 3.800) 19.520 6.059 ( 16.582 9.573 -3.800) 19.520 10.869 ( -0.326 -0.188 -1.327) 1.380 10.869 ( 0.326 0.188 1.327) 1.380 11.026 ( 0.920 0.531 -1.322) 1.696 11.026 ( -0.920 -0.531 1.322) 1.696 13.565 ( -0.204 -0.118 -0.252) 0.345 13.565 ( 0.204 0.118 0.252) 0.345 13.598 ( -0.809 -0.467 -0.137) 0.945 13.598 ( 0.809 0.467 0.137) 0.945 17.415 ( -1.152 -0.665 0.804) 1.554 17.415 ( 1.152 0.665 -0.804) 1.554 17.689 ( -0.596 -0.344 -0.060) 0.690 17.689 ( 0.596 0.344 0.060) 0.690 20.441 ( -0.008 -0.005 -1.385) 1.385 20.441 ( 0.008 0.005 1.385) 1.385 20.459 ( -0.015 -0.008 -1.124) 1.124 20.459 ( 0.015 0.008 1.124) 1.124 21.476 ( 2.969 1.714 -7.852) 8.568 21.476 ( -2.969 -1.714 7.852) 8.568 22.276 ( -0.245 -0.141 -0.026) 0.284 22.276 ( 0.245 0.141 0.026) 0.284 27.804 ( 0.125 0.072 -1.481) 1.488 27.804 ( -0.125 -0.072 1.481) 1.488 27.877 ( -0.193 -0.111 -0.350) 0.414 27.877 ( 0.193 0.111 0.350) 0.414 32.155 ( 0.004 0.002 -0.008) 0.010 32.155 ( -0.004 -0.002 0.008) 0.010 35.748 ( 3.287 1.898 -8.206) 9.041 35.748 ( -3.287 -1.898 8.206) 9.041 36.068 ( 5.528 3.191 -16.595) 17.780 36.068 ( -5.528 -3.191 16.595) 17.780 41.792 ( -1.809 -1.044 -2.013) 2.900 41.792 ( 1.809 1.044 2.013) 2.900 42.357 ( 4.336 2.503 -9.151) 10.431 42.357 ( -4.336 -2.503 9.151) 10.431 44.848 ( 2.011 1.161 -5.022) 5.533 44.848 ( -2.011 -1.161 5.022) 5.533 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.000 8.034 15.135) 17.136 0.652 ( 0.000 13.332 15.171) 20.196 1.011 ( 0.000 15.769 24.516) 29.149 1.540 ( 0.000 0.564 7.334) 7.356 1.691 ( -0.000 -3.283 -2.240) 3.975 1.723 ( -0.000 2.808 -1.439) 3.155 1.864 ( 0.000 3.622 1.576) 3.950 2.031 ( 0.000 -1.732 1.281) 2.154 2.034 ( 0.000 -1.964 1.339) 2.377 2.112 ( -0.000 -2.303 -3.877) 4.509 2.314 ( -0.000 0.637 -3.889) 3.941 2.345 ( 0.000 0.785 3.360) 3.450 2.346 ( 0.000 -0.636 3.031) 3.097 2.683 ( -0.000 -2.307 -2.515) 3.413 2.702 ( -0.000 3.011 -4.071) 5.064 2.888 ( -0.000 -3.611 -4.494) 5.765 2.978 ( -0.000 4.230 -4.624) 6.266 3.260 ( -0.000 -0.450 -0.703) 0.835 3.486 ( 0.000 -2.154 0.486) 2.208 3.564 ( 0.000 -7.821 0.976) 7.882 3.631 ( 0.000 1.403 0.751) 1.592 3.760 ( 0.000 1.468 2.051) 2.522 3.770 ( 0.000 1.212 2.593) 2.862 3.925 ( 0.000 -4.859 2.808) 5.612 4.150 ( -0.000 -5.455 -7.259) 9.081 4.196 ( -0.000 -1.681 -1.339) 2.149 4.219 ( -0.000 1.089 -3.528) 3.692 4.461 ( 0.000 -3.728 1.976) 4.219 4.488 ( 0.000 -1.700 6.041) 6.276 4.547 ( -0.000 10.419 -5.251) 11.667 5.005 ( -0.000 -1.216 -1.112) 1.647 5.014 ( -0.000 1.100 -3.537) 3.704 5.173 ( 0.000 -6.500 1.575) 6.688 5.318 ( 0.000 4.011 1.416) 4.253 5.427 ( 0.000 13.163 1.139) 13.212 6.526 ( 0.000 -17.651 4.506) 18.217 10.855 ( -0.000 1.367 -1.294) 1.883 10.858 ( 0.000 0.994 0.278) 1.032 11.045 ( -0.000 -2.531 -0.525) 2.584 11.072 ( -0.000 0.795 -0.166) 0.813 13.546 ( 0.000 -0.251 0.326) 0.411 13.554 ( 0.000 0.853 0.330) 0.914 13.588 ( -0.000 -0.527 -0.055) 0.530 13.600 ( 0.000 0.598 0.448) 0.747 17.387 ( -0.000 0.722 -0.153) 0.738 17.403 ( 0.000 -0.047 1.152) 1.153 17.676 ( -0.000 -0.142 -0.030) 0.146 17.698 ( 0.000 0.021 0.231) 0.232 20.329 ( 0.000 0.190 2.677) 2.684 20.329 ( 0.000 0.148 2.664) 2.668 20.570 ( -0.000 -0.329 -2.609) 2.630 20.572 ( -0.000 -0.103 -2.600) 2.602 21.458 ( 0.000 -11.275 6.544) 13.036 21.628 ( -0.000 0.380 -4.426) 4.442 22.277 ( -0.000 -0.151 -0.100) 0.181 22.291 ( -0.000 -0.218 -0.104) 0.242 27.800 ( 0.000 -0.426 0.300) 0.522 27.808 ( -0.000 1.056 -0.117) 1.062 27.888 ( -0.000 -0.463 -0.718) 0.854 27.893 ( -0.000 0.021 -0.534) 0.535 32.154 ( 0.000 0.005 0.022) 0.023 32.155 ( 0.000 -0.011 0.010) 0.015 35.577 ( 0.000 -2.620 7.200) 7.662 35.646 ( 0.000 3.566 9.491) 10.139 35.861 ( -0.000 2.660 -4.114) 4.899 36.039 ( -0.000 30.098 -15.214) 33.724 41.705 ( 0.000 0.836 1.364) 1.600 41.882 ( -0.000 25.466 -9.398) 27.145 42.004 ( 0.000 0.576 3.490) 3.537 42.058 ( 0.000 10.712 3.243) 11.193 44.835 ( 0.000 -1.699 1.802) 2.477 45.022 ( -0.000 -0.802 -5.251) 5.312 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 6.059 5.848 12.933) 15.433 0.971 ( 3.074 10.902 13.347) 17.506 1.486 ( 6.774 8.726 16.526) 19.878 1.574 ( -3.722 -2.144 -0.106) 4.297 1.668 ( 3.295 0.360 2.173) 3.964 1.785 ( 1.114 4.708 3.749) 6.120 1.888 ( -3.797 1.163 1.837) 4.376 2.012 ( -1.173 -3.765 -3.492) 5.267 2.035 ( -2.381 -1.438 2.050) 3.455 2.090 ( 2.716 -0.716 3.315) 4.345 2.244 ( 1.260 0.753 -5.027) 5.237 2.384 ( -0.467 -1.163 3.078) 3.323 2.421 ( 1.801 2.074 3.424) 4.390 2.567 ( -5.234 -0.542 -5.914) 7.916 2.675 ( 5.409 1.098 -5.031) 7.468 2.821 ( -0.479 0.663 -2.998) 3.107 2.925 ( 0.551 4.473 -4.849) 6.620 3.232 ( -4.361 -0.544 -0.237) 4.401 3.466 ( -1.948 -3.134 0.357) 3.707 3.540 ( 0.837 -8.817 1.120) 8.927 3.645 ( -1.751 2.189 0.921) 2.950 3.788 ( -1.980 2.730 3.158) 4.620 3.848 ( 4.601 2.525 1.507) 5.461 3.881 ( -7.201 -2.755 -1.492) 7.853 4.070 ( 7.339 -2.876 -4.709) 9.182 4.122 ( 1.713 -1.733 -5.258) 5.795 4.206 ( 0.813 -0.884 -0.528) 1.312 4.438 ( -2.238 -2.038 -1.222) 3.264 4.508 ( 0.656 3.000 -4.052) 5.084 4.575 ( -1.950 -4.906 7.158) 8.894 4.974 ( -0.009 1.714 -1.917) 2.572 5.004 ( -0.928 3.159 -0.116) 3.294 5.156 ( -0.876 -5.075 2.109) 5.565 5.291 ( -6.404 4.397 -1.995) 8.020 5.586 ( 13.745 9.547 -0.245) 16.737 6.453 ( -8.330 -13.418 3.146) 16.104 10.840 ( 0.384 -0.189 -0.671) 0.796 10.874 ( 0.582 1.412 -0.109) 1.531 11.023 ( 0.538 -2.938 -0.532) 3.034 11.067 ( -1.290 0.779 -0.204) 1.521 13.552 ( 0.136 -0.323 0.492) 0.604 13.566 ( 0.159 1.093 0.217) 1.126 13.582 ( 0.020 -0.712 -0.067) 0.716 13.612 ( -0.273 0.799 0.581) 1.025 17.391 ( 0.494 0.924 -0.262) 1.080 17.422 ( -0.309 -0.221 1.383) 1.434 17.676 ( 0.057 0.098 0.020) 0.115 17.701 ( -0.142 -0.113 0.205) 0.274 20.379 ( 0.017 0.182 3.457) 3.462 20.382 ( 0.327 0.286 3.398) 3.425 20.518 ( -0.127 -0.370 -3.471) 3.493 20.521 ( -0.172 -0.132 -3.479) 3.485 21.491 ( -3.700 -6.212 6.568) 9.768 21.543 ( 0.523 0.580 -6.679) 6.725 22.274 ( -0.013 -0.120 -0.124) 0.174 22.286 ( -0.153 -0.276 -0.147) 0.348 27.799 ( -0.445 -0.403 0.404) 0.723 27.816 ( 0.559 0.576 -0.387) 0.891 27.872 ( -0.012 -0.620 -0.588) 0.854 27.885 ( 0.073 -0.037 -0.509) 0.515 32.155 ( -0.007 -0.002 0.023) 0.024 32.155 ( -0.003 -0.009 0.006) 0.011 35.688 ( -0.848 -3.057 8.715) 9.274 35.788 ( -1.201 4.038 -3.803) 5.675 35.865 ( 1.972 3.233 11.340) 11.956 36.005 ( 9.646 15.958 -13.042) 22.755 41.730 ( 0.117 1.995 0.897) 2.191 41.871 ( 0.103 10.066 -5.372) 11.410 42.122 ( 8.680 2.037 3.585) 9.610 42.211 ( 2.034 7.336 7.417) 10.628 44.855 ( -1.248 -2.218 2.936) 3.886 44.920 ( -0.088 -0.726 -6.467) 6.509 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 5.579 3.488 9.819) 11.819 1.237 ( 2.819 7.361 9.020) 11.979 1.442 ( -5.344 -3.320 -4.712) 7.860 1.618 ( -3.483 -1.725 1.198) 4.067 1.817 ( 0.850 -3.868 -0.231) 3.967 1.860 ( -0.222 -3.509 0.553) 3.559 1.904 ( 0.423 3.947 4.604) 6.079 1.942 ( -1.686 -1.622 0.083) 2.341 2.078 ( 2.959 4.197 2.472) 5.699 2.187 ( 1.652 -1.365 5.555) 5.954 2.244 ( 1.403 4.410 5.351) 7.075 2.393 ( -4.757 0.343 -6.536) 8.092 2.438 ( 0.404 -0.611 2.287) 2.402 2.505 ( -0.725 1.579 1.669) 2.409 2.666 ( 7.300 2.765 -3.457) 8.537 2.775 ( -1.889 5.836 -2.998) 6.827 2.890 ( 3.056 3.796 -4.193) 6.429 3.152 ( -9.078 -3.009 -0.402) 9.572 3.449 ( 0.317 -2.814 0.726) 2.923 3.508 ( -0.554 -7.831 -0.069) 7.851 3.661 ( -0.951 1.608 1.548) 2.426 3.741 ( -6.084 -1.570 -3.470) 7.178 3.859 ( 2.924 1.325 1.834) 3.697 3.911 ( 2.513 2.230 -1.143) 3.548 4.051 ( 0.587 0.275 0.584) 0.873 4.084 ( 3.996 1.031 -4.017) 5.759 4.211 ( 3.936 -1.512 -0.191) 4.221 4.366 ( -2.657 -2.936 -2.571) 4.721 4.468 ( 2.431 0.342 -3.947) 4.648 4.623 ( -3.732 -6.405 6.246) 9.693 4.951 ( 0.599 3.936 -4.037) 5.670 5.017 ( -0.780 2.705 1.166) 3.047 5.160 ( -0.466 -0.280 -2.271) 2.335 5.233 ( -4.520 0.433 3.096) 5.496 5.747 ( 15.184 7.857 -2.972) 17.353 6.333 ( -11.159 -11.227 1.880) 15.941 10.839 ( 2.108 -1.168 -0.595) 2.482 10.879 ( -0.906 1.224 0.199) 1.536 11.009 ( 1.098 -1.469 -0.734) 1.975 11.055 ( -1.752 0.294 0.380) 1.816 13.559 ( 0.250 -0.392 0.351) 0.583 13.568 ( -0.176 -0.439 -0.100) 0.483 13.587 ( 0.574 0.698 0.222) 0.931 13.619 ( -1.167 0.886 0.524) 1.556 17.396 ( 0.706 0.915 -0.432) 1.234 17.436 ( -0.890 -0.513 1.231) 1.603 17.680 ( 0.307 0.377 0.118) 0.500 17.700 ( -0.470 -0.285 0.134) 0.566 20.437 ( 0.280 0.038 2.295) 2.312 20.441 ( -0.013 0.283 2.535) 2.551 20.459 ( 0.008 -0.163 -1.962) 1.969 20.460 ( -0.040 -0.100 -3.291) 3.293 21.434 ( 1.442 0.850 -8.472) 8.636 21.538 ( -3.068 -3.278 6.427) 7.840 22.273 ( 0.134 -0.013 -0.091) 0.163 22.281 ( -0.194 -0.264 -0.134) 0.354 27.800 ( 0.354 -0.300 -0.749) 0.881 27.810 ( -0.488 0.251 0.342) 0.646 27.869 ( 0.649 -0.386 -0.002) 0.755 27.878 ( 0.035 -0.125 -0.366) 0.389 32.155 ( -0.002 -0.017 -0.006) 0.018 32.155 ( -0.011 -0.001 0.014) 0.018 35.705 ( 0.925 2.550 -6.436) 6.984 35.812 ( -2.853 -2.736 9.294) 10.100 35.932 ( 7.822 8.270 -12.908) 17.210 36.133 ( -1.705 3.135 16.681) 17.058 41.760 ( 1.471 2.636 0.191) 3.024 41.828 ( -1.915 4.920 -3.660) 6.424 42.250 ( 5.978 0.719 1.521) 6.210 42.408 ( -1.394 1.825 13.754) 13.944 44.819 ( 0.969 0.049 -5.993) 6.071 44.886 ( -1.732 -2.143 4.296) 5.104 ======================= Grid point 13 (9/65) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -9.695 -3.623 -7.017) 12.504 1.316 ( -3.383 -2.015 0.499) 3.969 1.464 ( 5.992 4.575 3.335) 8.244 1.561 ( -7.477 -3.863 4.704) 9.642 1.781 ( 1.518 -2.160 -2.781) 3.835 1.858 ( 5.065 -2.892 0.093) 5.834 1.914 ( -3.922 -0.033 -0.330) 3.936 1.943 ( -3.362 1.376 1.540) 3.946 2.113 ( 1.020 -0.642 0.534) 1.318 2.181 ( -11.652 0.487 -8.689) 14.544 2.303 ( 0.743 -2.581 6.502) 7.035 2.405 ( 0.612 3.388 3.198) 4.699 2.440 ( -2.620 -4.368 -2.170) 5.537 2.497 ( -0.237 0.792 2.168) 2.321 2.756 ( 5.355 6.828 0.887) 8.723 2.800 ( -0.123 6.758 3.757) 7.733 2.902 ( 7.816 5.743 -3.261) 10.232 3.043 ( -8.263 -2.383 0.221) 8.603 3.418 ( 0.288 -5.132 -3.215) 6.062 3.470 ( 1.253 -2.462 0.006) 2.763 3.633 ( -1.534 0.470 -2.202) 2.725 3.737 ( 0.381 0.666 4.023) 4.095 3.834 ( 0.822 -0.523 -5.963) 6.042 3.954 ( 1.759 1.836 2.491) 3.559 4.041 ( -0.864 -0.407 -2.574) 2.745 4.137 ( 4.107 1.663 4.411) 6.252 4.251 ( 3.810 0.625 -1.852) 4.282 4.303 ( 1.694 -3.289 0.452) 3.728 4.431 ( 3.485 0.173 -4.360) 5.585 4.639 ( -4.092 -6.526 4.746) 9.048 4.909 ( 0.510 4.811 -3.828) 6.169 5.025 ( 3.016 3.014 -5.557) 7.004 5.106 ( -5.418 0.865 2.799) 6.160 5.291 ( -0.977 -0.336 4.886) 4.994 5.860 ( 15.831 6.578 -6.296) 18.263 6.178 ( -13.024 -9.913 0.170) 16.368 10.841 ( 1.892 -1.312 -0.833) 2.449 10.890 ( 0.005 0.173 1.470) 1.480 10.999 ( 0.842 0.215 -1.311) 1.573 11.055 ( -1.285 0.250 1.271) 1.824 13.556 ( 0.354 -1.274 -0.391) 1.379 13.569 ( -0.050 -0.016 0.442) 0.445 13.599 ( 0.380 0.678 0.093) 0.783 13.616 ( -2.111 0.982 0.407) 2.363 17.399 ( 0.578 0.699 -0.619) 1.099 17.437 ( -1.487 -0.736 0.829) 1.855 17.688 ( 0.382 0.429 0.148) 0.593 17.694 ( -0.752 -0.356 0.169) 0.849 20.387 ( -0.295 -0.162 -3.618) 3.634 20.395 ( -0.144 -0.178 -3.645) 3.652 20.503 ( 0.620 0.041 3.235) 3.294 20.508 ( 0.325 0.446 3.343) 3.388 21.314 ( 2.846 1.201 -9.509) 9.998 21.598 ( -1.987 -1.563 5.561) 6.109 22.274 ( 0.343 0.099 -0.025) 0.358 22.276 ( -0.111 -0.185 -0.054) 0.223 27.780 ( 0.220 0.063 -1.321) 1.341 27.827 ( 0.234 0.071 1.353) 1.375 27.868 ( 0.269 -0.377 -0.483) 0.669 27.878 ( 0.481 -0.040 0.224) 0.532 32.154 ( 0.010 -0.027 -0.025) 0.038 32.155 ( -0.017 0.006 0.007) 0.019 35.620 ( 0.807 1.443 -6.251) 6.466 35.814 ( 3.837 5.025 -12.186) 13.728 35.912 ( -4.603 -3.202 8.733) 10.379 36.403 ( -4.735 1.016 18.927) 19.537 41.760 ( -0.361 1.719 -3.199) 3.649 41.811 ( 0.814 4.308 0.168) 4.387 42.278 ( -1.576 -2.498 0.000) 2.953 42.639 ( -7.115 -2.317 20.066) 21.415 44.756 ( 2.653 1.047 -4.164) 5.047 44.940 ( -1.269 -1.494 5.386) 5.732 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -11.851 -4.522 -10.229) 16.295 1.129 ( -14.268 -7.688 -6.027) 17.292 1.545 ( 1.702 1.189 -0.658) 2.178 1.600 ( -3.768 -1.974 4.320) 6.063 1.706 ( -14.668 -0.772 -6.238) 15.958 1.841 ( -3.536 -1.151 -0.330) 3.733 1.854 ( -3.559 -1.343 -0.626) 3.855 1.909 ( 3.761 2.022 -3.103) 5.278 2.013 ( -3.857 1.509 -0.123) 4.143 2.148 ( -0.036 -3.248 4.428) 5.492 2.314 ( 0.288 -4.050 -4.715) 6.222 2.392 ( -0.760 -2.695 4.211) 5.057 2.412 ( -4.475 2.884 -1.808) 5.622 2.560 ( 2.098 1.498 3.648) 4.467 2.833 ( 1.937 5.298 0.550) 5.668 2.866 ( -2.153 -2.888 4.133) 5.483 2.939 ( 2.453 -0.190 -1.707) 2.995 3.076 ( 3.650 10.891 2.825) 11.829 3.377 ( 3.910 -1.441 -1.311) 4.368 3.462 ( 3.459 -2.970 -2.538) 5.218 3.609 ( -0.656 2.799 -1.038) 3.056 3.704 ( -0.936 0.209 -6.773) 6.840 3.826 ( 1.575 -0.260 2.023) 2.577 3.941 ( -3.727 -2.753 -1.678) 4.928 4.063 ( 4.613 2.029 1.986) 5.417 4.202 ( 2.219 -2.244 -1.613) 3.544 4.257 ( 6.684 -2.974 1.348) 7.439 4.374 ( 2.463 -1.378 0.445) 2.857 4.403 ( 1.041 1.676 -0.088) 1.975 4.640 ( -1.638 -0.534 3.074) 3.524 4.916 ( 1.984 2.206 0.773) 3.066 4.970 ( 2.722 3.501 -4.933) 6.633 5.137 ( -4.758 2.038 4.598) 6.924 5.343 ( -1.455 0.420 2.809) 3.191 5.914 ( 17.296 5.178 -10.769) 21.022 5.983 ( -14.905 -8.723 -1.572) 17.342 10.839 ( 0.916 -0.442 -0.343) 1.073 10.923 ( 0.824 -1.454 2.273) 2.821 10.990 ( 1.667 0.494 -1.215) 2.121 11.069 ( -1.238 1.135 1.296) 2.122 13.546 ( 0.511 -1.474 -0.378) 1.605 13.576 ( -0.047 0.147 0.382) 0.412 13.599 ( -1.468 0.736 -0.093) 1.645 13.609 ( -1.192 0.535 0.276) 1.336 17.395 ( 0.254 0.384 -0.683) 0.823 17.427 ( -1.790 -0.705 0.419) 1.968 17.688 ( -0.835 -0.322 0.354) 0.962 17.695 ( 0.175 0.284 0.069) 0.340 20.332 ( -0.214 -0.065 -2.770) 2.779 20.339 ( -0.101 -0.140 -2.974) 2.979 20.555 ( 0.737 0.060 2.394) 2.505 20.562 ( 0.335 0.335 2.623) 2.665 21.198 ( 4.413 1.432 -10.099) 11.113 21.655 ( -1.235 -0.649 4.011) 4.247 22.275 ( 0.022 -0.084 0.046) 0.098 22.279 ( 0.488 0.145 0.022) 0.509 27.769 ( 0.773 0.392 -0.792) 1.174 27.847 ( -0.520 -0.599 0.782) 1.114 27.866 ( 1.005 0.201 0.111) 1.031 27.887 ( 0.506 0.053 0.243) 0.564 32.154 ( 0.028 -0.034 -0.028) 0.052 32.155 ( -0.022 0.017 -0.003) 0.028 35.542 ( 0.383 0.313 -4.620) 4.647 35.674 ( 0.277 2.357 -9.747) 10.032 35.971 ( -5.430 -2.290 6.267) 8.602 36.660 ( -7.912 -0.951 20.703) 22.183 41.713 ( -0.766 1.091 -2.501) 2.834 41.855 ( 2.342 3.883 0.183) 4.538 42.207 ( -6.663 -4.132 -1.056) 7.911 42.905 ( -15.620 -5.209 30.089) 34.300 44.744 ( 3.659 1.420 -2.192) 4.496 45.014 ( -0.445 -0.711 5.288) 5.354 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -13.684 -4.799 -11.284) 18.375 0.830 ( -20.510 -6.076 -5.137) 21.999 1.264 ( -34.844 -4.564 -6.672) 35.770 1.553 ( -5.828 -1.565 -2.076) 6.381 1.589 ( 0.992 2.081 -2.184) 3.175 1.797 ( -2.547 -0.925 0.816) 2.830 1.896 ( -1.340 1.503 2.741) 3.401 1.928 ( 5.482 1.607 -1.125) 5.823 2.004 ( -0.675 -0.156 0.481) 0.843 2.195 ( 0.026 -4.502 3.055) 5.440 2.243 ( 1.836 -1.344 -2.674) 3.511 2.328 ( -3.043 2.870 -3.911) 5.727 2.437 ( -3.765 -1.302 3.397) 5.236 2.642 ( 3.874 0.743 1.904) 4.380 2.876 ( -4.709 -0.466 4.685) 6.659 2.890 ( 6.105 -2.567 0.775) 6.668 2.976 ( 2.887 4.615 0.596) 5.476 3.189 ( 3.189 5.407 1.337) 6.418 3.379 ( 5.910 -2.640 -9.185) 11.237 3.428 ( 2.998 0.896 -1.078) 3.310 3.604 ( -0.178 1.759 -3.835) 4.223 3.613 ( 0.072 1.896 -0.504) 1.964 3.829 ( -1.523 -2.429 -1.187) 3.103 3.866 ( -4.247 -0.954 -0.805) 4.427 4.154 ( 6.598 -0.807 0.786) 6.694 4.210 ( 3.572 -0.423 1.478) 3.888 4.318 ( 7.000 -1.420 -0.565) 7.165 4.340 ( 1.451 -2.102 -2.710) 3.724 4.394 ( -3.362 -2.104 -0.832) 4.052 4.763 ( 1.760 5.407 8.926) 10.584 4.942 ( 4.513 -0.125 -1.581) 4.783 5.008 ( 2.891 1.855 3.281) 4.750 5.172 ( -5.021 3.011 3.590) 6.868 5.365 ( -4.236 1.024 3.769) 5.761 5.756 ( -16.998 -6.386 -2.063) 18.275 5.882 ( 18.737 2.822 -18.330) 26.364 10.843 ( 0.526 0.217 0.060) 0.572 10.953 ( -0.410 -1.771 2.422) 3.028 11.004 ( 3.671 0.118 -0.492) 3.706 11.082 ( -1.475 1.330 0.949) 2.201 13.538 ( 0.576 -1.121 -0.239) 1.283 13.578 ( -1.583 0.359 0.235) 1.640 13.587 ( -0.664 0.556 0.072) 0.869 13.604 ( -0.726 -0.038 0.043) 0.728 17.388 ( -0.006 0.120 -0.480) 0.495 17.412 ( -1.683 -0.408 0.144) 1.738 17.686 ( -0.795 -0.184 0.503) 0.959 17.697 ( -0.081 0.080 -0.025) 0.117 20.296 ( -0.096 -0.031 -1.481) 1.484 20.299 ( -0.073 -0.055 -1.752) 1.755 20.592 ( 0.744 0.070 1.302) 1.501 20.599 ( 0.302 0.160 1.408) 1.449 21.084 ( 4.623 1.000 -10.591) 11.599 21.692 ( -0.839 -0.225 2.066) 2.242 22.277 ( 0.104 -0.015 0.087) 0.137 22.285 ( 0.498 0.102 0.027) 0.509 27.773 ( 1.198 0.487 -0.257) 1.319 27.842 ( -0.571 -0.610 0.233) 0.867 27.886 ( 0.922 0.180 0.560) 1.094 27.896 ( 0.410 0.132 0.177) 0.465 32.154 ( 0.033 -0.019 -0.016) 0.041 32.155 ( -0.020 0.014 -0.005) 0.024 35.488 ( -0.140 -0.473 -1.932) 1.994 35.548 ( -1.285 1.029 -6.095) 6.313 35.985 ( -5.504 -1.108 3.119) 6.423 36.920 ( -7.696 -1.280 21.988) 23.331 41.682 ( -0.304 0.552 -1.288) 1.433 41.899 ( 2.413 2.742 0.097) 3.654 42.095 ( -7.855 -3.233 -1.172) 8.575 43.310 ( -19.544 -4.495 46.804) 50.920 44.762 ( 3.487 0.990 -0.801) 3.712 45.083 ( -0.097 -0.241 3.751) 3.760 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -17.092 0.000 0.000) 17.092 0.538 ( -26.107 0.000 0.000) 26.107 0.814 ( -41.863 0.000 0.000) 41.863 1.446 ( -8.089 0.000 0.000) 8.089 1.596 ( 3.977 -0.000 -0.000) 3.977 1.788 ( -1.233 0.000 0.000) 1.233 1.879 ( -6.580 0.000 0.000) 6.580 1.978 ( 5.008 -0.000 -0.000) 5.008 2.020 ( 1.868 -0.000 -0.000) 1.868 2.201 ( 1.417 -0.000 -0.000) 1.417 2.244 ( -0.495 0.000 0.000) 0.495 2.273 ( -0.920 0.000 0.000) 0.920 2.422 ( -3.849 0.000 0.000) 3.849 2.694 ( 3.145 -0.000 -0.000) 3.145 2.932 ( -0.378 0.000 0.000) 0.378 2.956 ( 6.889 -0.000 -0.000) 6.889 3.023 ( 1.480 -0.000 -0.000) 1.480 3.212 ( -1.705 0.000 0.000) 1.705 3.249 ( 3.468 -0.000 -0.000) 3.468 3.456 ( 2.535 -0.000 -0.000) 2.535 3.585 ( 1.284 -0.000 -0.000) 1.284 3.621 ( -0.589 0.000 0.000) 0.589 3.773 ( -3.928 0.000 0.000) 3.928 3.823 ( -3.077 0.000 0.000) 3.077 4.196 ( 2.690 -0.000 -0.000) 2.690 4.284 ( 3.342 -0.000 -0.000) 3.342 4.304 ( -0.741 0.000 0.000) 0.741 4.339 ( 0.215 -0.000 -0.000) 0.215 4.389 ( 7.196 -0.000 -0.000) 7.196 4.921 ( 4.100 -0.000 -0.000) 4.100 4.981 ( 7.861 -0.000 -0.000) 7.861 5.082 ( 3.525 -0.000 -0.000) 3.525 5.172 ( -4.223 0.000 0.000) 4.223 5.428 ( -5.304 0.000 0.000) 5.304 5.548 ( -18.320 0.000 0.000) 18.320 5.743 ( 10.240 -0.000 -0.000) 10.240 10.849 ( 0.161 -0.000 -0.000) 0.161 10.976 ( 0.532 -0.000 -0.000) 0.532 11.035 ( 3.322 -0.000 -0.000) 3.322 11.082 ( -1.282 0.000 0.000) 1.282 13.538 ( 0.472 -0.000 -0.000) 0.472 13.562 ( -1.888 0.000 0.000) 1.888 13.590 ( 0.051 -0.000 -0.000) 0.051 13.598 ( -0.458 0.000 0.000) 0.458 17.383 ( -0.055 0.000 0.000) 0.055 17.397 ( -1.261 0.000 0.000) 1.261 17.685 ( -0.620 0.000 0.000) 0.620 17.695 ( -0.169 0.000 0.000) 0.169 20.283 ( 0.010 -0.000 -0.000) 0.010 20.284 ( -0.101 0.000 0.000) 0.101 20.610 ( 0.592 -0.000 -0.000) 0.592 20.613 ( 0.226 -0.000 -0.000) 0.226 20.984 ( -0.046 0.000 0.000) 0.046 21.702 ( -0.589 0.000 0.000) 0.589 22.279 ( 0.100 -0.000 -0.000) 0.100 22.290 ( 0.386 -0.000 -0.000) 0.386 27.784 ( 1.142 -0.000 -0.000) 1.142 27.841 ( -0.114 0.000 0.000) 0.114 27.898 ( 0.562 -0.000 -0.000) 0.562 27.901 ( 0.257 -0.000 -0.000) 0.257 32.154 ( 0.004 -0.000 -0.000) 0.004 32.155 ( 0.002 -0.000 -0.000) 0.002 35.474 ( -0.465 0.000 0.000) 0.465 35.481 ( -1.089 0.000 0.000) 1.089 35.959 ( -4.382 0.000 0.000) 4.382 37.144 ( 1.931 -0.000 -0.000) 1.931 41.672 ( -0.018 0.000 0.000) 0.018 41.929 ( 1.835 -0.000 -0.000) 1.835 42.005 ( -6.074 0.000 0.000) 6.074 43.855 ( 5.090 -0.000 -0.000) 5.090 44.789 ( 2.651 -0.000 -0.000) 2.651 45.118 ( -0.132 0.000 0.000) 0.132 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.000 5.075 10.734) 11.873 1.227 ( 0.000 8.541 12.125) 14.831 1.527 ( -0.000 -3.711 -3.065) 4.813 1.608 ( 0.000 -2.739 2.139) 3.475 1.833 ( -0.000 -0.000 -1.207) 1.207 1.837 ( 0.000 2.120 12.579) 12.756 1.927 ( -0.000 -0.829 -1.321) 1.560 1.933 ( -0.000 -4.906 -1.028) 5.013 2.066 ( 0.000 2.001 0.723) 2.128 2.165 ( 0.000 1.443 7.056) 7.202 2.230 ( 0.000 3.769 4.488) 5.861 2.430 ( 0.000 0.086 2.310) 2.311 2.476 ( 0.000 1.400 1.504) 2.055 2.512 ( -0.000 0.172 -3.326) 3.330 2.553 ( -0.000 5.482 -6.434) 8.453 2.801 ( -0.000 4.058 -1.866) 4.466 2.857 ( -0.000 5.497 -6.189) 8.278 3.252 ( -0.000 0.124 -0.118) 0.171 3.456 ( -0.000 -4.354 -0.384) 4.371 3.509 ( 0.000 -9.625 1.890) 9.809 3.676 ( 0.000 1.807 0.489) 1.872 3.819 ( -0.000 1.193 -2.086) 2.403 3.846 ( -0.000 -5.502 -5.804) 7.998 3.877 ( 0.000 3.220 3.249) 4.574 3.985 ( 0.000 4.106 0.991) 4.224 4.050 ( -0.000 -0.069 -3.075) 3.076 4.178 ( -0.000 -3.417 -0.941) 3.544 4.395 ( -0.000 -3.144 -3.618) 4.793 4.446 ( -0.000 0.391 -4.187) 4.205 4.663 ( 0.000 -8.139 6.914) 10.679 4.948 ( -0.000 4.830 -2.913) 5.640 5.014 ( -0.000 4.038 -3.364) 5.255 5.170 ( 0.000 -1.749 3.653) 4.050 5.316 ( -0.000 2.579 -3.428) 4.290 5.561 ( 0.000 6.975 0.787) 7.019 6.445 ( 0.000 -11.959 0.463) 11.968 10.816 ( -0.000 -1.390 -1.106) 1.776 10.892 ( 0.000 2.680 0.461) 2.719 10.994 ( -0.000 -3.399 -0.369) 3.419 11.074 ( 0.000 0.489 0.008) 0.490 13.557 ( 0.000 -0.344 0.195) 0.395 13.574 ( 0.000 1.025 0.169) 1.039 13.576 ( 0.000 -0.916 0.171) 0.932 13.632 ( 0.000 1.269 0.860) 1.533 17.390 ( -0.000 1.062 -0.306) 1.105 17.445 ( 0.000 -0.466 1.414) 1.489 17.677 ( 0.000 0.352 0.078) 0.361 17.705 ( 0.000 -0.276 0.247) 0.370 20.434 ( 0.000 0.088 2.766) 2.767 20.441 ( 0.000 0.412 3.712) 3.735 20.459 ( -0.000 -0.251 -3.135) 3.145 20.460 ( -0.000 -0.149 -3.924) 3.927 21.420 ( -0.000 0.624 -8.596) 8.619 21.571 ( 0.000 -4.247 5.428) 6.892 22.271 ( -0.000 -0.096 -0.148) 0.176 22.283 ( -0.000 -0.312 -0.177) 0.358 27.795 ( -0.000 -0.416 -0.567) 0.703 27.817 ( 0.000 0.630 0.061) 0.633 27.860 ( -0.000 -0.878 -0.202) 0.901 27.877 ( -0.000 -0.094 -0.332) 0.345 32.155 ( -0.000 -0.031 -0.007) 0.032 32.155 ( 0.000 0.006 0.017) 0.018 35.708 ( -0.000 3.210 -5.350) 6.239 35.823 ( -0.000 11.945 -10.656) 16.007 35.853 ( 0.000 -4.998 10.083) 11.254 36.147 ( 0.000 6.322 16.116) 17.311 41.744 ( -0.000 3.128 -0.649) 3.194 41.851 ( -0.000 11.085 -5.090) 12.198 42.182 ( 0.000 -4.350 8.458) 9.511 42.420 ( 0.000 4.564 14.421) 15.126 44.810 ( -0.000 -0.451 -6.467) 6.483 44.904 ( 0.000 -2.521 4.075) 4.792 ======================= Grid point 20 (14/65) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 2.620 2.856 6.033) 7.171 1.383 ( -7.126 -2.446 -1.598) 7.702 1.431 ( -1.101 0.384 3.532) 3.720 1.657 ( 1.487 -1.314 3.064) 3.651 1.762 ( -1.028 -3.586 -2.888) 4.718 1.811 ( -1.510 -7.661 -2.321) 8.146 1.950 ( 0.795 -2.197 2.517) 3.435 1.964 ( 0.372 1.043 1.337) 1.736 2.122 ( -1.578 0.946 3.520) 3.972 2.277 ( 0.834 -0.831 5.148) 5.281 2.355 ( -6.174 1.134 -4.400) 7.666 2.404 ( 0.438 6.530 8.148) 10.451 2.471 ( 0.412 0.782 1.989) 2.177 2.491 ( -0.032 -1.274 -3.676) 3.891 2.616 ( 6.065 7.866 2.496) 10.241 2.799 ( 1.528 9.083 -4.705) 10.343 2.821 ( 0.280 7.403 -0.017) 7.408 3.216 ( -7.276 -0.798 0.104) 7.320 3.411 ( 0.167 -5.177 -2.031) 5.564 3.485 ( -1.106 -8.479 1.445) 8.672 3.662 ( -1.816 0.180 -2.578) 3.159 3.753 ( -1.202 -1.180 -0.647) 1.805 3.776 ( 3.019 0.081 -5.075) 5.906 3.946 ( -0.380 3.372 2.436) 4.177 4.024 ( 2.043 2.810 -0.879) 3.584 4.061 ( 3.896 2.619 1.668) 4.982 4.155 ( 3.849 -3.429 -0.567) 5.186 4.296 ( -0.757 -4.108 -5.282) 6.734 4.386 ( 1.393 -0.828 -3.830) 4.159 4.702 ( -2.077 -9.397 5.038) 10.863 4.920 ( -1.388 6.528 -3.782) 7.671 4.973 ( 2.340 3.947 -5.055) 6.827 5.208 ( -4.709 1.408 2.192) 5.382 5.286 ( 1.688 0.030 0.774) 1.857 5.638 ( 6.525 4.343 -0.609) 7.862 6.354 ( -4.971 -10.104 -1.043) 11.309 10.797 ( 1.651 -1.870 -1.020) 2.695 10.906 ( -1.070 2.122 0.289) 2.394 10.978 ( 1.073 -2.202 -0.384) 2.480 11.079 ( -0.811 0.577 0.901) 1.343 13.550 ( 0.199 -1.349 -0.490) 1.449 13.576 ( -0.594 0.316 0.441) 0.804 13.589 ( 0.667 0.562 0.363) 0.945 13.649 ( -1.055 1.394 0.906) 1.969 17.391 ( 0.201 0.968 -0.354) 1.051 17.459 ( -0.643 -0.750 1.100) 1.479 17.683 ( 0.155 0.610 0.174) 0.653 17.705 ( -0.336 -0.398 0.289) 0.596 20.392 ( -0.175 -0.212 -3.644) 3.655 20.396 ( 0.016 -0.188 -3.809) 3.814 20.493 ( 0.296 0.111 3.085) 3.101 20.503 ( 0.143 0.465 3.421) 3.455 21.281 ( 0.779 0.612 -9.401) 9.453 21.629 ( -0.986 -2.269 4.708) 5.318 22.269 ( 0.134 0.002 -0.116) 0.177 22.278 ( -0.053 -0.279 -0.139) 0.316 27.779 ( -0.012 -0.376 -1.176) 1.235 27.822 ( 0.165 0.552 0.369) 0.684 27.860 ( 0.432 -0.590 0.215) 0.762 27.873 ( 0.095 -0.254 -0.144) 0.307 32.154 ( 0.003 -0.050 -0.029) 0.058 32.155 ( -0.008 0.005 0.007) 0.012 35.626 ( -1.134 2.752 -5.599) 6.341 35.736 ( 3.489 7.460 -9.522) 12.590 35.980 ( -2.101 -5.143 9.907) 11.359 36.450 ( -0.833 5.823 17.282) 18.256 41.748 ( 0.765 3.229 -1.683) 3.721 41.823 ( -0.899 6.943 -3.561) 7.854 42.295 ( -0.360 -5.671 7.831) 9.675 42.705 ( -0.997 2.586 19.015) 19.216 44.721 ( 0.947 0.588 -4.821) 4.948 44.961 ( -0.680 -2.223 5.037) 5.548 ======================= Grid point 21 (15/65) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -11.218 -5.641 -8.062) 14.922 1.317 ( -5.127 -4.153 -2.173) 6.947 1.484 ( 2.097 0.579 0.812) 2.322 1.690 ( -3.965 -3.689 5.854) 7.975 1.756 ( 1.089 0.133 2.091) 2.361 1.782 ( 4.473 -1.375 -0.399) 4.697 1.943 ( -3.675 0.812 -1.308) 3.984 2.001 ( -1.710 -0.325 3.193) 3.636 2.135 ( -3.586 -0.577 -0.660) 3.691 2.199 ( -8.122 1.490 -1.958) 8.486 2.347 ( -3.268 -3.156 -3.263) 5.594 2.398 ( -1.091 -3.668 3.661) 5.296 2.485 ( -2.591 2.071 1.009) 3.467 2.535 ( 0.843 0.102 2.415) 2.560 2.743 ( 5.807 6.716 -0.250) 8.882 2.803 ( 6.202 4.054 -2.955) 7.977 2.952 ( -0.873 13.448 6.259) 14.859 3.136 ( -9.064 1.087 1.629) 9.273 3.336 ( 0.148 -5.109 -3.117) 5.987 3.438 ( -1.051 -4.920 -1.216) 5.176 3.609 ( 0.062 0.030 -2.128) 2.129 3.689 ( 2.571 -0.868 -6.987) 7.495 3.788 ( 1.892 0.095 1.827) 2.632 3.980 ( -0.580 1.109 0.690) 1.429 4.023 ( -0.343 1.219 -0.989) 1.607 4.135 ( 5.537 -0.240 -0.137) 5.544 4.179 ( -0.036 -3.486 -4.432) 5.639 4.265 ( 10.344 0.398 4.229) 11.182 4.349 ( 3.454 0.109 -2.005) 3.995 4.679 ( -2.701 -7.089 0.667) 7.615 4.903 ( -0.489 4.145 -0.270) 4.183 4.931 ( 1.357 4.689 -4.910) 6.924 5.220 ( -3.197 1.417 3.572) 4.999 5.330 ( 2.538 0.649 0.842) 2.751 5.687 ( 6.196 2.263 -3.455) 7.447 6.213 ( -8.737 -8.149 -2.086) 12.129 10.795 ( 2.973 -1.701 -0.723) 3.500 10.912 ( -0.329 0.575 0.680) 0.949 10.971 ( 0.922 -0.742 -0.788) 1.422 11.095 ( -1.232 1.142 1.619) 2.333 13.536 ( 0.424 -1.471 -0.521) 1.617 13.579 ( -0.328 0.376 0.318) 0.591 13.601 ( 0.207 0.375 0.269) 0.506 13.655 ( -2.252 1.271 0.770) 2.698 17.391 ( 0.112 0.667 -0.380) 0.776 17.459 ( -1.346 -0.815 0.636) 1.697 17.691 ( 0.185 0.573 0.198) 0.634 17.704 ( -0.639 -0.368 0.382) 0.831 20.336 ( -0.172 -0.127 -2.899) 2.907 20.339 ( 0.009 -0.126 -3.020) 3.023 20.542 ( 0.578 0.055 2.308) 2.380 20.556 ( 0.230 0.380 2.616) 2.654 21.147 ( 1.397 0.519 -8.738) 8.864 21.678 ( -1.001 -0.971 3.542) 3.807 22.271 ( 0.346 0.078 -0.053) 0.358 22.275 ( 0.004 -0.184 -0.047) 0.190 27.759 ( 0.207 -0.099 -1.001) 1.027 27.840 ( 1.047 0.498 0.615) 1.312 27.859 ( -0.251 -0.614 -0.074) 0.667 27.876 ( 0.613 -0.114 0.199) 0.655 32.153 ( 0.017 -0.056 -0.039) 0.071 32.155 ( -0.010 0.005 -0.000) 0.012 35.548 ( -1.025 1.345 -3.954) 4.300 35.653 ( 1.780 4.220 -7.969) 9.192 36.067 ( -4.072 -3.830 7.372) 9.252 36.735 ( -1.316 3.872 15.891) 16.409 41.728 ( -0.693 2.183 -2.518) 3.404 41.817 ( 1.545 4.534 -1.376) 4.984 42.335 ( -6.177 -5.431 4.522) 9.387 43.038 ( -0.823 0.514 22.527) 22.548 44.685 ( 2.223 1.524 -2.291) 3.538 45.027 ( -0.717 -1.454 5.129) 5.379 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -13.748 -4.714 -8.074) 16.626 1.150 ( -13.088 -4.448 -2.886) 14.122 1.509 ( 3.438 0.129 -1.017) 3.587 1.717 ( -7.172 -3.620 5.014) 9.470 1.800 ( -2.914 2.839 -0.082) 4.069 1.831 ( 1.222 1.819 0.122) 2.195 1.876 ( -3.805 0.641 0.150) 3.861 1.918 ( -16.071 -0.880 -1.333) 16.150 2.040 ( -1.313 -0.923 -2.566) 3.027 2.194 ( -1.219 -3.682 2.382) 4.552 2.250 ( -2.125 -1.029 -0.303) 2.380 2.391 ( -3.403 1.107 -3.035) 4.692 2.497 ( -2.255 -0.657 3.893) 4.547 2.580 ( 2.151 -0.279 1.466) 2.618 2.777 ( 5.279 1.507 -2.479) 6.024 2.868 ( 6.107 2.218 -0.710) 6.535 3.009 ( -8.702 2.830 3.859) 9.931 3.183 ( -1.851 7.830 3.351) 8.716 3.294 ( 3.783 -2.049 -2.830) 5.149 3.378 ( 1.647 -2.765 -2.652) 4.171 3.593 ( 2.060 0.325 -1.921) 2.835 3.602 ( 0.722 0.114 -4.219) 4.282 3.827 ( 1.936 -0.519 0.329) 2.031 3.948 ( -4.046 -1.756 -0.275) 4.419 4.047 ( 3.461 1.211 -0.269) 3.677 4.118 ( 4.377 -3.364 -1.030) 5.616 4.176 ( 6.920 -0.227 -2.252) 7.281 4.304 ( 1.925 -0.019 -1.955) 2.744 4.486 ( -0.010 -3.285 6.797) 7.550 4.648 ( 6.811 2.564 -0.555) 7.299 4.892 ( 1.040 0.974 -1.960) 2.424 4.958 ( 2.202 2.943 1.854) 4.117 5.258 ( -3.374 2.047 2.991) 4.952 5.373 ( 3.994 1.736 0.935) 4.454 5.659 ( 3.796 -0.232 -6.906) 7.883 6.040 ( -12.294 -5.265 -1.995) 13.521 10.810 ( 3.142 -0.818 -0.282) 3.259 10.931 ( 1.471 -0.358 0.940) 1.782 10.964 ( 0.784 -0.222 -0.674) 1.057 11.113 ( -1.591 1.181 1.276) 2.357 13.527 ( 0.582 -1.027 -0.321) 1.223 13.584 ( -0.065 0.289 0.254) 0.390 13.604 ( -0.416 0.081 -0.024) 0.425 13.646 ( -2.948 0.808 0.517) 3.100 17.389 ( -0.088 0.290 -0.292) 0.421 17.447 ( -1.813 -0.517 0.244) 1.900 17.697 ( 0.033 0.286 0.103) 0.306 17.702 ( -0.752 -0.207 0.419) 0.885 20.297 ( -0.026 -0.114 -1.680) 1.684 20.300 ( -0.115 -0.000 -1.636) 1.640 20.577 ( 0.783 0.032 1.238) 1.465 20.593 ( 0.293 0.201 1.412) 1.456 21.039 ( 1.059 0.255 -6.301) 6.395 21.710 ( -0.898 -0.311 1.904) 2.128 22.275 ( 0.105 -0.073 0.027) 0.131 22.275 ( 0.514 0.075 -0.007) 0.520 27.753 ( 0.813 0.169 -0.446) 0.942 27.849 ( -0.180 -0.379 -0.259) 0.493 27.864 ( 1.186 0.087 0.604) 1.334 27.885 ( 0.622 0.096 0.199) 0.660 32.153 ( 0.041 -0.037 -0.026) 0.061 32.155 ( -0.015 0.007 -0.002) 0.017 35.499 ( -0.919 -0.009 -1.356) 1.638 35.565 ( -0.511 2.051 -5.458) 5.853 36.095 ( -5.530 -1.861 3.767) 6.945 36.968 ( 0.204 1.673 11.591) 11.713 41.694 ( -0.982 0.933 -1.507) 2.026 41.846 ( 3.031 2.698 -0.480) 4.086 42.274 ( -10.419 -3.469 1.345) 11.064 43.415 ( 3.384 -0.138 22.055) 22.314 44.699 ( 2.830 1.378 -0.364) 3.168 45.089 ( -0.378 -0.626 3.750) 3.821 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -16.292 0.000 0.000) 16.292 0.961 ( -18.129 0.000 0.000) 18.129 1.528 ( 2.306 -0.000 -0.000) 2.306 1.554 ( -34.524 0.000 0.000) 34.524 1.656 ( -11.276 0.000 0.000) 11.276 1.823 ( -2.776 0.000 0.000) 2.776 1.860 ( 5.661 -0.000 -0.000) 5.661 1.965 ( -0.007 0.000 0.000) 0.007 1.981 ( 2.067 -0.000 -0.000) 2.067 2.168 ( -1.510 0.000 0.000) 1.510 2.271 ( -0.342 0.000 0.000) 0.342 2.315 ( -3.744 0.000 0.000) 3.744 2.504 ( -3.942 0.000 0.000) 3.942 2.620 ( 3.794 -0.000 -0.000) 3.794 2.818 ( 6.948 -0.000 -0.000) 6.948 2.909 ( 3.919 -0.000 -0.000) 3.919 3.013 ( -2.808 0.000 0.000) 2.808 3.226 ( -1.658 0.000 0.000) 1.658 3.230 ( 0.124 -0.000 -0.000) 0.124 3.396 ( 3.949 -0.000 -0.000) 3.949 3.567 ( 0.767 -0.000 -0.000) 0.767 3.608 ( 1.917 -0.000 -0.000) 1.917 3.828 ( -1.080 0.000 0.000) 1.080 3.899 ( -4.545 0.000 0.000) 4.545 4.083 ( 6.197 -0.000 -0.000) 6.197 4.198 ( 5.460 -0.000 -0.000) 5.460 4.198 ( 9.259 -0.000 -0.000) 9.259 4.302 ( 1.621 -0.000 -0.000) 1.621 4.450 ( -8.431 0.000 0.000) 8.431 4.791 ( 10.912 -0.000 -0.000) 10.912 4.893 ( 2.284 -0.000 -0.000) 2.284 5.015 ( 3.322 -0.000 -0.000) 3.322 5.254 ( -3.910 0.000 0.000) 3.910 5.505 ( 12.942 -0.000 -0.000) 12.942 5.538 ( -5.693 0.000 0.000) 5.693 5.874 ( -15.398 0.000 0.000) 15.398 10.832 ( 2.072 -0.000 -0.000) 2.072 10.964 ( 0.706 -0.000 -0.000) 0.706 10.964 ( 3.378 -0.000 -0.000) 3.378 11.112 ( -1.723 0.000 0.000) 1.723 13.527 ( 0.638 -0.000 -0.000) 0.638 13.588 ( 0.117 -0.000 -0.000) 0.117 13.595 ( -1.035 0.000 0.000) 1.035 13.625 ( -2.727 0.000 0.000) 2.727 17.385 ( -0.159 0.000 0.000) 0.159 17.429 ( -1.917 0.000 0.000) 1.917 17.698 ( -0.277 0.000 0.000) 0.277 17.699 ( -0.605 0.000 0.000) 0.605 20.282 ( 0.002 -0.000 -0.000) 0.002 20.286 ( -0.145 0.000 0.000) 0.145 20.595 ( 0.860 -0.000 -0.000) 0.860 20.608 ( 0.313 -0.000 -0.000) 0.313 20.985 ( -0.064 0.000 0.000) 0.064 21.716 ( -0.862 0.000 0.000) 0.862 22.276 ( 0.151 -0.000 -0.000) 0.151 22.280 ( 0.567 -0.000 -0.000) 0.567 27.760 ( 1.228 -0.000 -0.000) 1.228 27.844 ( -0.188 0.000 0.000) 0.188 27.881 ( 1.205 -0.000 -0.000) 1.205 27.893 ( 0.532 -0.000 -0.000) 0.532 32.153 ( 0.053 -0.000 -0.000) 0.053 32.155 ( -0.024 0.000 0.000) 0.024 35.486 ( -0.732 0.000 0.000) 0.732 35.507 ( -1.564 0.000 0.000) 1.564 36.064 ( -6.135 0.000 0.000) 6.135 37.097 ( 2.776 -0.000 -0.000) 2.776 41.677 ( -0.554 0.000 0.000) 0.554 41.881 ( 3.133 -0.000 -0.000) 3.133 42.168 ( -10.689 0.000 0.000) 10.689 43.711 ( 9.891 -0.000 -0.000) 9.891 44.730 ( 3.116 -0.000 -0.000) 3.116 45.120 ( -0.069 0.000 0.000) 0.069 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -0.000 -8.200 -7.235) 10.935 1.354 ( 0.000 1.639 0.537) 1.724 1.482 ( -0.000 -2.514 -0.363) 2.540 1.679 ( 0.000 -2.195 2.581) 3.389 1.747 ( 0.000 -0.744 2.465) 2.575 1.774 ( 0.000 -4.134 1.755) 4.491 1.966 ( -0.000 -0.270 -0.905) 0.944 2.014 ( 0.000 -0.464 5.426) 5.446 2.195 ( 0.000 -0.812 3.510) 3.603 2.252 ( -0.000 -0.288 -4.774) 4.783 2.377 ( 0.000 -2.558 2.338) 3.466 2.436 ( -0.000 4.083 -3.887) 5.637 2.505 ( 0.000 -0.359 2.132) 2.162 2.527 ( 0.000 2.825 2.996) 4.118 2.670 ( 0.000 4.680 3.146) 5.639 2.746 ( -0.000 5.550 -3.873) 6.768 2.943 ( 0.000 15.072 5.519) 16.051 3.269 ( 0.000 1.550 0.771) 1.731 3.338 ( -0.000 -3.959 -3.452) 5.252 3.457 ( -0.000 -9.269 -0.298) 9.274 3.644 ( -0.000 -1.997 -5.405) 5.762 3.644 ( -0.000 1.945 -1.878) 2.703 3.770 ( 0.000 0.165 0.459) 0.488 4.004 ( -0.000 1.385 -1.488) 2.033 4.018 ( 0.000 2.770 2.848) 3.973 4.068 ( 0.000 0.871 0.163) 0.886 4.100 ( -0.000 -1.304 -0.404) 1.365 4.184 ( -0.000 -3.864 -5.844) 7.005 4.317 ( -0.000 -0.859 -2.965) 3.087 4.709 ( 0.000 -8.029 0.779) 8.067 4.912 ( -0.000 7.600 -3.772) 8.484 4.921 ( -0.000 2.109 -1.439) 2.553 5.246 ( 0.000 -1.057 0.041) 1.057 5.298 ( 0.000 1.462 2.376) 2.789 5.640 ( 0.000 2.088 0.944) 2.291 6.298 ( -0.000 -7.907 -2.395) 8.261 10.762 ( -0.000 -1.746 -0.925) 1.976 10.921 ( -0.000 2.050 -0.507) 2.111 10.958 ( 0.000 -2.358 0.114) 2.361 11.108 ( 0.000 1.115 1.585) 1.938 13.532 ( -0.000 -1.399 -0.569) 1.510 13.584 ( -0.000 0.570 -0.099) 0.578 13.598 ( 0.000 0.311 0.816) 0.874 13.678 ( 0.000 1.307 0.922) 1.599 17.391 ( -0.000 0.797 -0.265) 0.840 17.472 ( 0.000 -0.856 0.729) 1.124 17.689 ( 0.000 0.714 0.224) 0.748 17.710 ( 0.000 -0.414 0.365) 0.552 20.338 ( -0.000 -0.168 -3.109) 3.113 20.339 ( -0.000 -0.114 -2.857) 2.859 20.536 ( 0.000 0.077 2.280) 2.281 20.554 ( 0.000 0.393 2.619) 2.648 21.135 ( -0.000 0.360 -8.296) 8.304 21.688 ( 0.000 -1.141 3.297) 3.489 22.267 ( -0.000 0.046 -0.090) 0.101 22.275 ( -0.000 -0.226 -0.091) 0.243 27.758 ( -0.000 -0.472 -1.049) 1.150 27.828 ( 0.000 0.798 0.197) 0.822 27.864 ( 0.000 -0.256 0.607) 0.659 27.867 ( -0.000 -0.553 -0.212) 0.592 32.153 ( -0.000 -0.068 -0.042) 0.080 32.155 ( -0.000 0.002 -0.005) 0.005 35.566 ( -0.000 2.027 -4.285) 4.740 35.626 ( -0.000 4.814 -6.446) 8.046 36.108 ( 0.000 -4.764 7.813) 9.151 36.743 ( 0.000 5.643 14.276) 15.351 41.736 ( -0.000 2.807 -1.584) 3.223 41.801 ( -0.000 4.473 -3.087) 5.435 42.403 ( 0.000 -6.406 8.056) 10.293 43.029 ( 0.000 2.423 18.270) 18.430 44.664 ( -0.000 1.590 -2.273) 2.774 45.034 ( 0.000 -1.713 4.942) 5.231 ======================= Grid point 30 (19/65) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -6.676 -5.650 -7.014) 11.211 1.329 ( -5.435 -1.402 -1.021) 5.705 1.444 ( 2.327 -2.105 -1.791) 3.613 1.715 ( 3.099 -1.059 0.863) 3.386 1.803 ( -1.396 -1.250 4.752) 5.108 1.822 ( 0.769 0.403 4.548) 4.630 1.936 ( -0.980 -0.199 -1.986) 2.224 2.042 ( -0.385 -2.431 -2.517) 3.520 2.180 ( -7.104 1.638 2.962) 7.869 2.244 ( -1.110 1.262 0.648) 1.801 2.337 ( -6.262 -1.280 -2.283) 6.787 2.425 ( 1.303 -1.122 0.532) 1.800 2.523 ( -0.876 -0.666 1.020) 1.500 2.559 ( 0.231 1.163 0.626) 1.341 2.705 ( 1.968 4.482 -3.690) 6.130 2.779 ( 2.340 1.897 3.590) 4.686 3.126 ( 1.110 12.967 5.304) 14.054 3.246 ( -2.996 -1.364 -0.111) 3.294 3.259 ( -4.045 -0.607 -2.883) 5.004 3.393 ( -0.025 -6.033 -1.926) 6.333 3.566 ( -0.593 -1.140 -2.496) 2.807 3.604 ( -3.450 0.499 -2.242) 4.144 3.783 ( 1.722 -0.310 0.146) 1.756 4.001 ( 1.263 2.926 -0.314) 3.202 4.023 ( -2.719 -1.013 0.012) 2.901 4.063 ( 3.009 -0.751 -2.019) 3.701 4.082 ( 0.576 -4.418 -3.082) 5.418 4.228 ( 15.079 2.121 3.508) 15.626 4.287 ( 2.637 0.099 -1.520) 3.046 4.661 ( -2.234 -3.763 -1.074) 4.506 4.891 ( -0.494 3.283 -2.378) 4.083 4.929 ( 0.847 1.348 0.809) 1.786 5.266 ( 1.873 -0.144 1.445) 2.370 5.326 ( -0.362 0.845 0.499) 1.046 5.655 ( -0.849 0.771 -0.071) 1.149 6.203 ( -4.477 -4.693 -2.070) 6.808 10.752 ( 2.010 -1.064 -0.503) 2.329 10.921 ( 0.026 0.777 -0.219) 0.807 10.952 ( 0.433 -1.094 -0.062) 1.178 11.135 ( -0.650 1.012 1.273) 1.752 13.519 ( 0.238 -0.896 -0.362) 0.995 13.585 ( -0.014 0.284 -0.044) 0.288 13.609 ( -0.191 0.210 0.433) 0.518 13.690 ( -1.342 0.808 0.577) 1.670 17.390 ( -0.061 0.422 -0.167) 0.458 17.473 ( -0.787 -0.582 0.320) 1.030 17.696 ( 0.050 0.455 0.161) 0.485 17.712 ( -0.284 -0.256 0.295) 0.483 20.297 ( -0.006 -0.107 -1.749) 1.753 20.302 ( -0.056 -0.031 -1.572) 1.573 20.566 ( 0.336 0.032 1.207) 1.253 20.589 ( 0.118 0.223 1.414) 1.437 21.028 ( 0.206 0.156 -5.094) 5.101 21.723 ( -0.390 -0.401 1.750) 1.837 22.267 ( 0.218 0.051 -0.039) 0.227 22.273 ( 0.045 -0.116 -0.026) 0.127 27.743 ( 0.204 -0.221 -0.590) 0.663 27.840 ( 0.649 0.818 0.282) 1.081 27.858 ( -0.204 -0.769 -0.182) 0.816 27.874 ( 0.439 -0.016 0.349) 0.561 32.152 ( 0.013 -0.048 -0.031) 0.059 32.155 ( 0.002 -0.000 -0.006) 0.007 35.517 ( -0.738 0.858 -2.024) 2.319 35.567 ( 0.149 2.299 -3.792) 4.437 36.173 ( -2.305 -2.669 4.173) 5.464 36.955 ( 0.598 3.102 8.507) 9.074 41.718 ( -1.383 1.413 -1.217) 2.322 41.792 ( 2.231 2.197 -1.353) 3.411 42.448 ( -6.181 -3.876 4.144) 8.391 43.310 ( 4.855 1.001 12.554) 13.497 44.662 ( 0.970 1.629 -0.040) 1.897 45.094 ( -0.150 -0.849 3.305) 3.416 ======================= Grid point 31 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -11.808 0.000 0.000) 11.808 1.231 ( -10.693 0.000 0.000) 10.693 1.460 ( 4.450 -0.000 -0.000) 4.450 1.753 ( 4.017 -0.000 -0.000) 4.017 1.839 ( -4.017 0.000 0.000) 4.017 1.850 ( -2.636 0.000 0.000) 2.636 1.941 ( 1.716 -0.000 -0.000) 1.716 1.957 ( -1.060 0.000 0.000) 1.060 2.104 ( -19.176 0.000 0.000) 19.176 2.227 ( -1.956 0.000 0.000) 1.956 2.272 ( -2.286 0.000 0.000) 2.286 2.406 ( -4.339 0.000 0.000) 4.339 2.536 ( 0.784 -0.000 -0.000) 0.784 2.575 ( 1.106 -0.000 -0.000) 1.106 2.710 ( 4.002 -0.000 -0.000) 4.002 2.838 ( 2.333 -0.000 -0.000) 2.333 3.145 ( -10.264 0.000 0.000) 10.264 3.214 ( 1.074 -0.000 -0.000) 1.074 3.292 ( 6.735 -0.000 -0.000) 6.735 3.312 ( -6.698 0.000 0.000) 6.698 3.548 ( 1.095 -0.000 -0.000) 1.095 3.564 ( 1.138 -0.000 -0.000) 1.138 3.803 ( 2.620 -0.000 -0.000) 2.620 3.984 ( -4.357 0.000 0.000) 4.357 4.024 ( 0.734 -0.000 -0.000) 0.734 4.061 ( 4.382 -0.000 -0.000) 4.382 4.087 ( 5.929 -0.000 -0.000) 5.929 4.277 ( 0.909 -0.000 -0.000) 0.909 4.475 ( 21.424 -0.000 -0.000) 21.424 4.597 ( -5.966 0.000 0.000) 5.966 4.875 ( -0.200 0.000 0.000) 0.200 4.960 ( 2.403 -0.000 -0.000) 2.403 5.303 ( 0.802 -0.000 -0.000) 0.802 5.331 ( 2.766 -0.000 -0.000) 2.766 5.629 ( -3.646 0.000 0.000) 3.646 6.108 ( -8.744 0.000 0.000) 8.744 10.772 ( 3.413 -0.000 -0.000) 3.413 10.926 ( 0.848 -0.000 -0.000) 0.848 10.952 ( 0.466 -0.000 -0.000) 0.466 11.141 ( -1.159 0.000 0.000) 1.159 13.516 ( 0.436 -0.000 -0.000) 0.436 13.586 ( 0.109 -0.000 -0.000) 0.109 13.610 ( -0.560 0.000 0.000) 0.560 13.679 ( -2.415 0.000 0.000) 2.415 17.389 ( -0.170 0.000 0.000) 0.170 17.463 ( -1.450 0.000 0.000) 1.450 17.699 ( 0.010 -0.000 -0.000) 0.010 17.711 ( -0.464 0.000 0.000) 0.464 20.282 ( -0.009 0.000 0.000) 0.009 20.289 ( -0.105 0.000 0.000) 0.105 20.580 ( 0.625 -0.000 -0.000) 0.625 20.603 ( 0.216 -0.000 -0.000) 0.216 20.986 ( -0.044 0.000 0.000) 0.044 21.731 ( -0.631 0.000 0.000) 0.631 22.270 ( 0.416 -0.000 -0.000) 0.416 22.274 ( 0.113 -0.000 -0.000) 0.113 27.742 ( 0.620 -0.000 -0.000) 0.620 27.848 ( -0.215 0.000 0.000) 0.215 27.857 ( 1.120 -0.000 -0.000) 1.120 27.882 ( 0.561 -0.000 -0.000) 0.561 32.152 ( 0.032 -0.000 -0.000) 0.032 32.155 ( -0.000 0.000 0.000) 0.000 35.499 ( -0.571 0.000 0.000) 0.571 35.534 ( -1.122 0.000 0.000) 1.122 36.168 ( -4.294 0.000 0.000) 4.294 37.049 ( 1.993 -0.000 -0.000) 1.993 41.696 ( -1.540 0.000 0.000) 1.540 41.817 ( 3.370 -0.000 -0.000) 3.370 42.383 ( -10.806 0.000 0.000) 10.806 43.504 ( 10.659 -0.000 -0.000) 10.659 44.682 ( 1.766 -0.000 -0.000) 1.766 45.120 ( 0.030 -0.000 -0.000) 0.030 ======================= Grid point 39 (21/65) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.000 -0.000 -0.000) 0.000 1.349 ( 0.000 -0.000 -0.000) 0.000 1.403 ( 0.000 -0.000 -0.000) 0.000 1.704 ( 0.000 -0.000 -0.000) 0.000 1.851 ( 0.000 -0.000 -0.000) 0.000 1.882 ( 0.000 -0.000 -0.000) 0.000 1.916 ( 0.000 -0.000 -0.000) 0.000 1.980 ( 0.000 -0.000 -0.000) 0.000 2.244 ( 0.000 -0.000 -0.000) 0.000 2.319 ( 0.000 -0.000 -0.000) 0.000 2.322 ( 0.000 -0.000 -0.000) 0.000 2.398 ( -0.000 0.000 0.000) 0.000 2.533 ( 0.000 -0.000 -0.000) 0.000 2.564 ( 0.000 -0.000 -0.000) 0.000 2.675 ( 0.000 -0.000 -0.000) 0.000 2.820 ( 0.000 -0.000 -0.000) 0.000 3.204 ( -0.000 0.000 0.000) 0.000 3.205 ( 0.000 -0.000 -0.000) 0.000 3.314 ( -0.000 0.000 0.000) 0.000 3.329 ( 0.000 -0.000 -0.000) 0.000 3.537 ( 0.000 -0.000 -0.000) 0.000 3.641 ( 0.000 -0.000 -0.000) 0.000 3.772 ( 0.000 -0.000 -0.000) 0.000 3.988 ( 0.000 -0.000 -0.000) 0.000 4.009 ( 0.000 -0.000 -0.000) 0.000 4.036 ( 0.000 -0.000 -0.000) 0.000 4.094 ( 0.000 -0.000 -0.000) 0.000 4.136 ( 0.000 -0.000 -0.000) 0.000 4.268 ( 0.000 -0.000 -0.000) 0.000 4.654 ( 0.000 -0.000 -0.000) 0.000 4.886 ( 0.000 -0.000 -0.000) 0.000 4.931 ( 0.000 -0.000 -0.000) 0.000 5.268 ( 0.000 -0.000 -0.000) 0.000 5.337 ( 0.000 -0.000 -0.000) 0.000 5.666 ( 0.000 -0.000 -0.000) 0.000 6.193 ( 0.000 -0.000 -0.000) 0.000 10.735 ( 0.000 -0.000 -0.000) 0.000 10.919 ( 0.000 -0.000 -0.000) 0.000 10.947 ( 0.000 -0.000 -0.000) 0.000 11.152 ( 0.000 -0.000 -0.000) 0.000 13.512 ( 0.000 -0.000 -0.000) 0.000 13.585 ( 0.000 -0.000 -0.000) 0.000 13.615 ( 0.000 -0.000 -0.000) 0.000 13.703 ( 0.000 -0.000 -0.000) 0.000 17.391 ( 0.000 -0.000 -0.000) 0.000 17.478 ( 0.000 -0.000 -0.000) 0.000 17.699 ( 0.000 -0.000 -0.000) 0.000 17.715 ( 0.000 -0.000 -0.000) 0.000 20.283 ( 0.000 -0.000 -0.000) 0.000 20.290 ( 0.000 -0.000 -0.000) 0.000 20.574 ( 0.000 -0.000 -0.000) 0.000 20.601 ( 0.000 -0.000 -0.000) 0.000 20.986 ( 0.000 -0.000 -0.000) 0.000 21.737 ( 0.000 -0.000 -0.000) 0.000 22.266 ( 0.000 -0.000 -0.000) 0.000 22.272 ( 0.000 -0.000 -0.000) 0.000 27.737 ( 0.000 -0.000 -0.000) 0.000 27.845 ( 0.000 -0.000 -0.000) 0.000 27.851 ( 0.000 -0.000 -0.000) 0.000 27.876 ( 0.000 -0.000 -0.000) 0.000 32.152 ( 0.000 -0.000 -0.000) 0.000 32.155 ( 0.000 -0.000 -0.000) 0.000 35.505 ( 0.000 -0.000 -0.000) 0.000 35.545 ( 0.000 -0.000 -0.000) 0.000 36.211 ( 0.000 -0.000 -0.000) 0.000 37.029 ( 0.000 -0.000 -0.000) 0.000 41.723 ( 0.000 -0.000 -0.000) 0.000 41.772 ( 0.000 -0.000 -0.000) 0.000 42.506 ( 0.000 -0.000 -0.000) 0.000 43.382 ( 0.000 -0.000 -0.000) 0.000 44.666 ( 0.000 -0.000 -0.000) 0.000 45.120 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 78 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 -0.000 16.288) 16.288 0.835 ( 0.000 -0.000 16.288) 16.288 1.353 ( 0.000 -0.000 25.568) 25.568 1.657 ( -0.000 0.000 -2.891) 2.891 1.657 ( -0.000 -0.000 -2.891) 2.891 1.702 ( 0.000 -0.000 10.509) 10.509 1.895 ( 0.000 -0.000 3.089) 3.089 2.052 ( -0.000 0.000 -4.754) 4.754 2.077 ( 0.000 0.000 3.077) 3.077 2.077 ( 0.000 -0.000 3.077) 3.077 2.234 ( -0.000 0.000 -5.182) 5.182 2.396 ( 0.000 -0.000 2.754) 2.754 2.396 ( 0.000 -0.000 2.754) 2.754 2.618 ( -0.000 0.000 -6.297) 6.297 2.618 ( -0.000 0.000 -6.297) 6.297 2.849 ( -0.000 0.000 -4.570) 4.570 2.849 ( -0.000 0.000 -4.570) 4.570 3.257 ( 0.000 -0.000 0.005) 0.005 3.508 ( 0.000 -0.000 0.364) 0.364 3.628 ( 0.000 -0.000 1.106) 1.106 3.628 ( 0.000 0.000 1.106) 1.106 3.791 ( 0.000 -0.000 1.791) 1.791 3.791 ( 0.000 -0.000 1.791) 1.791 3.943 ( -0.000 0.000 -2.041) 2.041 4.087 ( -0.000 0.000 -6.482) 6.482 4.087 ( -0.000 0.000 -6.482) 6.482 4.209 ( 0.000 -0.000 0.597) 0.597 4.466 ( -0.000 0.000 -1.769) 1.769 4.466 ( -0.000 0.000 -1.769) 1.769 4.632 ( 0.000 -0.000 8.585) 8.585 4.971 ( -0.000 0.000 -2.065) 2.065 4.971 ( -0.000 0.000 -2.065) 2.065 5.276 ( 0.000 0.000 -1.653) 1.653 5.276 ( -0.000 0.000 -1.653) 1.653 5.369 ( 0.000 -0.000 5.357) 5.357 6.620 ( -0.000 0.000 -1.280) 1.280 10.848 ( 0.000 0.000 -0.091) 0.091 10.848 ( -0.000 0.000 -0.091) 0.091 11.057 ( 0.000 0.000 -0.453) 0.453 11.057 ( -0.000 -0.000 -0.453) 0.453 13.555 ( 0.000 -0.000 0.426) 0.426 13.555 ( 0.000 -0.000 0.426) 0.426 13.598 ( 0.000 0.000 0.316) 0.316 13.598 ( 0.000 -0.000 0.316) 0.316 17.380 ( -0.000 0.000 -0.177) 0.177 17.425 ( 0.000 -0.000 1.554) 1.554 17.676 ( -0.000 0.000 -0.116) 0.116 17.703 ( 0.000 -0.000 0.323) 0.323 20.377 ( 0.000 -0.000 3.409) 3.409 20.377 ( 0.000 -0.000 3.409) 3.409 20.522 ( -0.000 0.000 -3.524) 3.524 20.522 ( -0.000 0.000 -3.524) 3.524 21.536 ( -0.000 0.000 -6.725) 6.725 21.577 ( 0.000 -0.000 3.124) 3.124 22.276 ( -0.000 0.000 -0.175) 0.175 22.290 ( -0.000 0.000 -0.174) 0.174 27.805 ( 0.000 -0.000 0.124) 0.124 27.805 ( 0.000 -0.000 0.124) 0.124 27.881 ( -0.000 0.000 -0.645) 0.645 27.881 ( -0.000 0.000 -0.645) 0.645 32.155 ( 0.000 -0.000 0.023) 0.023 32.155 ( 0.000 -0.000 0.010) 0.010 35.732 ( 0.000 0.000 0.865) 0.865 35.732 ( 0.000 -0.000 0.865) 0.865 35.809 ( 0.000 -0.000 5.759) 5.759 35.809 ( 0.000 -0.000 5.759) 5.759 41.713 ( 0.000 -0.000 0.473) 0.473 41.713 ( 0.000 -0.000 0.473) 0.473 42.120 ( 0.000 0.000 8.903) 8.903 42.120 ( 0.000 -0.000 8.903) 8.903 44.881 ( 0.000 -0.000 2.773) 2.773 44.928 ( -0.000 0.000 -6.779) 6.779 ======================= Grid point 79 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 2.952 1.704 13.310) 13.739 1.123 ( 3.449 1.991 14.158) 14.708 1.567 ( -5.802 -3.350 -2.587) 7.182 1.634 ( 0.211 0.122 1.887) 1.903 1.784 ( 6.799 3.925 17.121) 18.835 1.835 ( -0.261 -0.150 2.596) 2.614 1.930 ( -2.426 -1.401 3.106) 4.183 1.988 ( -1.846 -1.066 -0.162) 2.138 2.091 ( -4.134 -2.387 0.917) 4.861 2.171 ( 2.875 1.660 6.044) 6.896 2.172 ( 1.698 0.981 -0.802) 2.119 2.435 ( 0.149 0.086 2.399) 2.405 2.440 ( -0.065 -0.037 -3.646) 3.647 2.460 ( -1.506 -0.869 -2.472) 3.022 2.560 ( 6.450 3.724 -6.995) 10.217 2.765 ( -1.908 -1.102 -3.653) 4.266 2.813 ( 2.856 1.649 -4.127) 5.283 3.249 ( -2.575 -1.487 0.396) 3.000 3.494 ( -2.150 -1.241 -0.107) 2.485 3.626 ( -3.543 -2.046 0.229) 4.097 3.648 ( 0.044 0.025 2.543) 2.544 3.800 ( -1.329 -0.767 -0.415) 1.590 3.827 ( 3.345 1.931 -0.993) 3.989 3.889 ( -4.700 -2.713 -0.931) 5.506 3.987 ( 5.206 3.006 -5.523) 8.163 4.034 ( 2.098 1.211 -3.493) 4.251 4.216 ( -0.210 -0.121 0.228) 0.333 4.411 ( -1.333 -0.769 -3.309) 3.649 4.435 ( 1.475 0.851 -3.842) 4.202 4.739 ( -3.906 -2.255 7.515) 8.765 4.919 ( -0.152 -0.087 -3.578) 3.582 4.966 ( 2.775 1.602 -2.042) 3.799 5.203 ( -3.129 -1.807 -2.035) 4.147 5.260 ( -0.799 -0.461 1.073) 1.415 5.513 ( 8.624 4.979 2.413) 10.246 6.549 ( -6.304 -3.640 -1.782) 7.494 10.840 ( 0.169 0.098 -0.162) 0.254 10.856 ( 0.715 0.413 -0.325) 0.887 11.035 ( -1.115 -0.644 -0.653) 1.444 11.058 ( 0.108 0.062 -0.093) 0.155 13.563 ( 0.002 0.001 0.428) 0.428 13.563 ( 0.227 0.131 0.429) 0.503 13.593 ( -0.709 -0.409 0.300) 0.872 13.613 ( 0.387 0.223 0.486) 0.660 17.381 ( 0.455 0.263 -0.206) 0.565 17.449 ( -0.417 -0.241 1.610) 1.681 17.675 ( 0.110 0.063 -0.085) 0.153 17.707 ( -0.221 -0.127 0.337) 0.422 20.435 ( 0.143 0.083 3.065) 3.069 20.436 ( 0.153 0.088 3.696) 3.700 20.461 ( -0.064 -0.037 -3.482) 3.483 20.461 ( -0.055 -0.031 -3.948) 3.949 21.415 ( 0.484 0.279 -8.559) 8.577 21.611 ( -2.560 -1.478 3.877) 4.876 22.272 ( -0.018 -0.010 -0.203) 0.204 22.285 ( -0.139 -0.080 -0.206) 0.261 27.802 ( -0.045 -0.026 -0.694) 0.696 27.807 ( 0.122 0.071 0.196) 0.242 27.870 ( -0.089 -0.051 -0.264) 0.284 27.876 ( 0.204 0.118 -0.454) 0.511 32.155 ( -0.001 -0.001 0.017) 0.017 32.155 ( -0.014 -0.008 0.005) 0.017 35.669 ( 0.702 0.406 -5.458) 5.518 35.719 ( 7.230 4.174 -6.618) 10.653 35.924 ( -5.257 -3.035 11.779) 13.251 36.064 ( 4.610 2.661 15.212) 16.116 41.723 ( 1.088 0.628 0.104) 1.261 41.741 ( 3.673 2.121 -1.844) 4.625 42.248 ( -2.435 -1.406 10.360) 10.735 42.352 ( 3.875 2.237 14.280) 14.964 44.814 ( 0.021 0.012 -6.969) 6.969 44.926 ( -1.178 -0.680 3.834) 4.068 ======================= Grid point 80 (24/65) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 0.886 0.512 6.197) 6.281 1.341 ( 0.074 0.043 8.985) 8.986 1.434 ( -6.951 -4.013 -1.095) 8.101 1.667 ( -1.277 -0.737 2.938) 3.287 1.796 ( -0.672 -0.388 -3.578) 3.662 1.863 ( -1.717 -0.991 -3.368) 3.908 1.991 ( -5.236 -3.023 1.216) 6.167 1.994 ( -3.732 -2.155 3.963) 5.855 2.095 ( 0.602 0.347 5.265) 5.311 2.266 ( -4.110 -2.373 -8.170) 9.448 2.315 ( 4.787 2.764 9.878) 11.319 2.321 ( 1.543 0.891 7.794) 7.995 2.473 ( 1.610 0.929 0.807) 2.026 2.530 ( 1.660 0.958 2.541) 3.183 2.583 ( 10.150 5.860 -1.333) 11.796 2.663 ( -1.387 -0.801 -5.057) 5.304 2.796 ( 3.888 2.245 -2.799) 5.290 3.190 ( -7.178 -4.144 0.015) 8.288 3.466 ( -0.630 -0.364 -0.906) 1.162 3.540 ( -6.241 -3.603 -3.412) 7.974 3.697 ( -4.732 -2.732 -3.414) 6.442 3.714 ( 1.391 0.803 4.356) 4.643 3.813 ( 2.588 1.494 -5.984) 6.689 3.896 ( 1.753 1.012 2.313) 3.073 4.002 ( 5.208 3.007 -2.606) 6.554 4.062 ( 4.557 2.631 2.232) 5.716 4.207 ( 0.103 0.060 -1.124) 1.131 4.339 ( -0.364 -0.210 -3.755) 3.778 4.386 ( 2.337 1.349 -4.851) 5.551 4.782 ( -6.343 -3.662 5.756) 9.316 4.855 ( 0.965 0.557 -4.233) 4.378 4.949 ( 3.803 2.195 -5.721) 7.212 5.161 ( -3.652 -2.108 2.679) 4.996 5.294 ( 1.008 0.582 2.306) 2.583 5.638 ( 8.708 5.028 -0.754) 10.084 6.415 ( -9.189 -5.305 -2.482) 10.897 10.852 ( 1.769 1.021 0.129) 2.047 10.853 ( 0.114 0.066 -0.576) 0.591 11.010 ( -1.073 -0.619 -0.659) 1.403 11.060 ( -0.150 -0.087 0.457) 0.488 13.569 ( -0.143 -0.083 0.144) 0.219 13.569 ( -0.062 -0.036 0.360) 0.367 13.595 ( -0.112 -0.065 0.568) 0.583 13.620 ( -0.464 -0.268 0.418) 0.680 17.384 ( 0.597 0.345 -0.252) 0.734 17.463 ( -1.132 -0.654 1.283) 1.832 17.678 ( 0.447 0.258 0.050) 0.519 17.707 ( -0.587 -0.339 0.338) 0.757 20.393 ( -0.275 -0.159 -3.705) 3.719 20.397 ( -0.070 -0.040 -3.800) 3.801 20.496 ( 0.436 0.251 3.080) 3.121 20.497 ( 0.363 0.210 3.444) 3.469 21.280 ( 1.129 0.652 -9.349) 9.440 21.645 ( -2.218 -1.281 4.033) 4.778 22.270 ( 0.148 0.085 -0.154) 0.230 22.280 ( -0.166 -0.096 -0.170) 0.256 27.782 ( -0.363 -0.210 -1.249) 1.317 27.818 ( 0.716 0.413 0.520) 0.977 27.871 ( 0.016 0.009 -0.374) 0.375 27.871 ( 0.382 0.221 0.072) 0.447 32.155 ( -0.023 -0.013 -0.007) 0.028 32.155 ( -0.009 -0.005 0.006) 0.012 35.594 ( 0.785 0.453 -4.952) 5.034 35.688 ( 6.248 3.608 -7.991) 10.766 36.032 ( -6.800 -3.926 10.828) 13.375 36.377 ( 3.555 2.052 16.836) 17.329 41.736 ( 1.577 0.911 -2.678) 3.239 41.746 ( 2.212 1.277 0.126) 2.557 42.356 ( -5.066 -2.925 7.938) 9.860 42.664 ( 2.344 1.353 19.254) 19.444 44.720 ( 1.395 0.805 -5.507) 5.738 44.976 ( -1.628 -0.940 4.732) 5.092 ======================= Grid point 81 (25/65) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -12.318 -7.112 -6.984) 15.846 1.358 ( -8.803 -5.083 -0.757) 10.193 1.496 ( 1.597 0.922 4.134) 4.526 1.695 ( -5.215 -3.011 6.233) 8.667 1.758 ( 0.388 0.224 -0.420) 0.614 1.815 ( 4.108 2.372 -4.065) 6.247 1.925 ( -4.832 -2.789 -0.867) 5.646 2.004 ( -6.620 -3.822 3.011) 8.216 2.079 ( -6.770 -3.908 -4.474) 9.007 2.177 ( -0.560 -0.323 5.377) 5.416 2.393 ( -1.319 -0.761 -2.105) 2.598 2.421 ( -3.372 -1.947 0.094) 3.895 2.467 ( -5.790 -3.343 2.458) 7.123 2.514 ( 2.593 1.497 1.644) 3.416 2.684 ( 8.371 4.833 -1.223) 9.743 2.792 ( 12.063 6.965 1.726) 14.036 2.844 ( 4.723 2.727 5.693) 7.884 3.084 ( -8.773 -5.065 0.060) 10.130 3.403 ( -3.348 -1.933 -3.693) 5.346 3.442 ( 1.385 0.800 -3.228) 3.602 3.621 ( -2.599 -1.501 -0.751) 3.094 3.715 ( 0.444 0.256 -7.846) 7.863 3.803 ( 1.807 1.043 3.312) 3.914 3.964 ( 3.217 1.857 1.371) 3.960 4.004 ( 0.892 0.515 -1.746) 2.027 4.172 ( 2.753 1.589 1.726) 3.617 4.197 ( 3.790 2.188 -2.806) 5.198 4.335 ( 5.737 3.312 2.568) 7.105 4.345 ( 2.751 1.588 -4.302) 5.348 4.717 ( -5.394 -3.115 -3.124) 6.969 4.876 ( 0.831 0.480 4.564) 4.664 4.898 ( 3.406 1.966 -5.445) 6.717 5.180 ( -3.513 -2.028 4.454) 6.025 5.340 ( 1.257 0.726 1.365) 1.992 5.704 ( 7.880 4.549 -4.313) 10.069 6.238 ( -11.197 -6.464 -3.492) 13.392 10.845 ( -0.092 -0.053 -0.331) 0.348 10.889 ( 3.309 1.911 0.403) 3.842 10.988 ( -0.883 -0.510 -0.391) 1.092 11.068 ( -0.222 -0.128 0.707) 0.752 13.565 ( -0.450 -0.260 -0.028) 0.520 13.575 ( -0.028 -0.016 0.402) 0.403 13.604 ( 0.028 0.016 0.506) 0.507 13.614 ( -1.300 -0.751 0.246) 1.521 17.386 ( 0.416 0.240 -0.277) 0.554 17.461 ( -1.794 -1.036 0.765) 2.208 17.686 ( 0.548 0.317 0.128) 0.646 17.704 ( -0.832 -0.480 0.411) 1.045 20.336 ( -0.227 -0.131 -2.858) 2.870 20.341 ( -0.042 -0.024 -3.104) 3.104 20.546 ( 0.534 0.309 2.304) 2.385 20.552 ( 0.462 0.267 2.665) 2.718 21.150 ( 1.653 0.954 -8.842) 9.046 21.681 ( -1.456 -0.841 3.273) 3.680 22.272 ( 0.362 0.209 -0.068) 0.423 22.277 ( -0.076 -0.044 -0.078) 0.118 27.761 ( 0.036 0.021 -0.978) 0.979 27.841 ( 1.274 0.736 0.688) 1.624 27.863 ( -0.285 -0.165 -0.346) 0.477 27.878 ( 0.551 0.318 0.042) 0.638 32.154 ( -0.017 -0.010 -0.015) 0.025 32.155 ( -0.016 -0.009 -0.005) 0.020 35.534 ( 0.263 0.152 -3.331) 3.345 35.622 ( 3.044 1.758 -7.278) 8.082 36.093 ( -7.466 -4.311 7.943) 11.723 36.681 ( 2.000 1.155 16.304) 16.467 41.706 ( 0.244 0.141 -2.176) 2.194 41.783 ( 3.019 1.743 0.419) 3.512 42.360 ( -9.021 -5.208 3.696) 11.053 43.024 ( -0.273 -0.158 24.035) 24.037 44.680 ( 3.233 1.867 -3.158) 4.890 45.035 ( -1.291 -0.746 4.829) 5.054 ======================= Grid point 82 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -14.098 -8.140 -8.377) 18.308 1.153 ( -15.726 -9.079 -3.451) 18.484 1.538 ( 0.556 0.321 0.158) 0.661 1.686 ( -18.590 -10.733 -0.518) 21.472 1.695 ( -7.632 -4.407 1.928) 9.021 1.812 ( 3.102 1.791 -2.567) 4.407 1.869 ( -1.320 -0.762 0.415) 1.580 1.905 ( -2.365 -1.365 3.062) 4.103 2.048 ( -3.863 -2.230 2.794) 5.263 2.249 ( -0.953 -0.550 3.883) 4.036 2.292 ( -2.716 -1.568 -4.842) 5.769 2.305 ( -2.424 -1.399 -3.983) 4.868 2.504 ( -3.621 -2.091 3.922) 5.733 2.577 ( 4.165 2.405 0.571) 4.843 2.767 ( 8.211 4.740 -1.594) 9.614 2.880 ( 4.849 2.800 1.102) 5.707 2.994 ( -6.576 -3.797 1.450) 7.731 3.058 ( 6.018 3.475 6.732) 9.675 3.371 ( 1.054 0.608 -8.345) 8.433 3.372 ( 2.017 1.165 0.344) 2.355 3.597 ( -0.895 -0.516 0.387) 1.103 3.607 ( 0.324 0.187 -4.893) 4.907 3.848 ( 0.318 0.184 0.554) 0.665 3.936 ( -3.402 -1.964 -1.984) 4.401 4.060 ( 6.151 3.552 0.979) 7.170 4.178 ( 1.752 1.012 -1.995) 2.841 4.212 ( 6.801 3.927 -3.695) 8.679 4.319 ( 2.072 1.196 -2.666) 3.582 4.518 ( -2.957 -1.707 6.473) 7.318 4.614 ( 5.671 3.274 -1.778) 6.785 4.876 ( 3.517 2.031 -2.700) 4.877 4.993 ( 2.007 1.159 7.407) 7.761 5.200 ( -3.600 -2.078 3.454) 5.404 5.376 ( 0.980 0.566 2.193) 2.467 5.691 ( 6.541 3.776 -8.913) 11.683 6.023 ( -13.005 -7.509 -4.063) 15.557 10.843 ( 0.015 0.009 0.220) 0.221 10.941 ( 4.249 2.453 -0.247) 4.912 10.977 ( -0.607 -0.351 0.343) 0.781 11.076 ( -0.275 -0.159 0.622) 0.698 13.558 ( -0.479 -0.276 -0.058) 0.556 13.581 ( -0.022 -0.013 0.475) 0.476 13.598 ( -1.686 -0.973 0.144) 1.952 13.608 ( -0.277 -0.160 0.161) 0.358 17.386 ( 0.096 0.055 -0.180) 0.211 17.444 ( -2.052 -1.185 0.312) 2.390 17.694 ( 0.305 0.176 0.087) 0.363 17.700 ( -0.830 -0.479 0.441) 1.055 20.298 ( -0.149 -0.086 -1.488) 1.498 20.300 ( -0.027 -0.015 -1.877) 1.877 20.582 ( 0.639 0.369 1.237) 1.440 20.592 ( 0.437 0.252 1.461) 1.546 21.042 ( 1.286 0.743 -6.755) 6.917 21.708 ( -0.969 -0.560 1.815) 2.132 22.276 ( 0.054 0.031 -0.005) 0.063 22.277 ( 0.492 0.284 -0.006) 0.568 27.755 ( 0.724 0.418 -0.351) 0.907 27.851 ( -0.004 -0.002 -0.620) 0.620 27.870 ( 0.937 0.541 0.845) 1.372 27.886 ( 0.634 0.366 -0.068) 0.735 32.154 ( -0.005 -0.003 -0.010) 0.012 32.155 ( -0.014 -0.008 -0.008) 0.018 35.498 ( -0.522 -0.301 -0.728) 0.945 35.541 ( 0.375 0.217 -5.112) 5.130 36.097 ( -7.407 -4.276 4.204) 9.530 36.943 ( 1.938 1.119 12.792) 12.986 41.680 ( -0.134 -0.077 -0.993) 1.005 41.834 ( 3.222 1.860 0.956) 3.842 42.261 ( -10.665 -6.158 0.283) 12.319 43.431 ( 0.798 0.461 25.854) 25.870 44.694 ( 4.121 2.379 -1.233) 4.915 45.092 ( -0.627 -0.362 3.530) 3.603 ======================= Grid point 83 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -15.119 -8.729 -2.040) 17.577 0.889 ( -19.616 -11.325 -0.591) 22.658 1.342 ( -29.173 -16.843 0.383) 33.688 1.569 ( -1.131 -0.653 2.846) 3.131 1.583 ( -9.255 -5.343 -0.500) 10.698 1.803 ( -0.863 -0.498 -0.576) 1.151 1.905 ( 3.854 2.225 1.098) 4.583 1.965 ( -1.282 -0.740 3.858) 4.132 2.019 ( -3.334 -1.925 -0.572) 3.893 2.199 ( 0.544 0.314 -5.404) 5.440 2.229 ( 0.842 0.486 -1.312) 1.633 2.301 ( -2.959 -1.708 3.864) 5.158 2.484 ( -4.046 -2.336 -0.266) 4.679 2.632 ( 4.840 2.795 -0.843) 5.652 2.835 ( 7.440 4.295 -2.893) 9.065 2.970 ( -2.846 -1.643 1.375) 3.562 2.970 ( 4.030 2.326 2.641) 5.350 3.198 ( 2.613 1.509 4.211) 5.180 3.235 ( -1.127 -0.650 -3.800) 4.017 3.419 ( 2.347 1.355 0.874) 2.848 3.584 ( 1.066 0.616 0.754) 1.444 3.607 ( 0.100 0.058 1.143) 1.149 3.841 ( -1.149 -0.663 -0.224) 1.345 3.852 ( -4.313 -2.490 -2.088) 5.400 4.155 ( 7.372 4.256 -0.679) 8.539 4.175 ( 2.779 1.604 -1.956) 3.758 4.253 ( 7.607 4.392 -2.530) 9.141 4.323 ( 1.958 1.130 0.900) 2.433 4.408 ( -6.911 -3.990 -3.339) 8.650 4.794 ( 9.021 5.208 1.854) 10.581 4.897 ( 4.011 2.315 -0.657) 4.677 5.124 ( 0.209 0.121 4.961) 4.967 5.195 ( -3.432 -1.981 1.330) 4.180 5.491 ( -2.112 -1.219 9.912) 10.208 5.590 ( 8.327 4.808 -8.519) 12.846 5.790 ( -14.161 -8.176 -3.102) 16.643 10.851 ( -0.036 -0.021 0.619) 0.621 10.963 ( 1.466 0.846 -1.476) 2.246 10.997 ( 2.713 1.566 -0.149) 3.136 11.080 ( -0.321 -0.185 0.397) 0.543 13.551 ( -0.422 -0.244 -0.164) 0.514 13.578 ( -1.671 -0.965 0.213) 1.941 13.590 ( -0.026 -0.015 0.501) 0.502 13.602 ( -0.411 -0.237 -0.301) 0.562 17.385 ( -0.109 -0.063 0.121) 0.175 17.422 ( -1.827 -1.055 0.030) 2.110 17.695 ( -0.709 -0.409 -0.028) 0.819 17.696 ( -0.001 -0.001 0.039) 0.039 20.283 ( -0.007 -0.004 -0.124) 0.124 20.285 ( -0.111 -0.064 0.073) 0.147 20.600 ( 0.664 0.384 -0.021) 0.767 20.609 ( 0.339 0.196 0.048) 0.395 20.984 ( -0.055 -0.032 0.107) 0.125 21.712 ( -0.739 -0.427 -0.049) 0.854 22.277 ( 0.127 0.073 -0.035) 0.151 22.283 ( 0.485 0.280 0.002) 0.560 27.766 ( 1.130 0.652 0.205) 1.321 27.842 ( -0.008 -0.004 -0.519) 0.519 27.891 ( 0.750 0.433 0.303) 0.918 27.891 ( 0.643 0.372 -0.269) 0.790 32.154 ( -0.003 -0.001 0.004) 0.005 32.154 ( -0.001 -0.000 -0.001) 0.002 35.481 ( -0.601 -0.347 -1.754) 1.886 35.501 ( -1.335 -0.771 2.602) 3.024 36.045 ( -6.475 -3.738 0.541) 7.497 37.101 ( 3.378 1.950 -0.294) 3.912 41.673 ( -0.184 -0.106 0.454) 0.502 41.893 ( 2.584 1.492 1.735) 3.451 42.124 ( -9.115 -5.262 -1.076) 10.580 43.764 ( 7.119 4.110 -0.404) 8.230 44.736 ( 3.840 2.217 -0.016) 4.434 45.120 ( -0.075 -0.043 -0.256) 0.270 ======================= Grid point 84 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -10.666 -6.158 12.654) 17.658 0.677 ( -19.943 -11.514 6.887) 24.036 1.021 ( -31.075 -17.941 10.470) 37.379 1.497 ( -6.052 -3.494 2.954) 7.587 1.633 ( 3.396 1.961 2.891) 4.872 1.771 ( -1.883 -1.087 -1.090) 2.433 1.929 ( -6.928 -4.000 -0.077) 8.001 1.979 ( 3.870 2.235 1.308) 4.657 2.003 ( 1.949 1.125 -0.561) 2.319 2.141 ( 2.323 1.341 -4.085) 4.886 2.265 ( 1.684 0.972 3.107) 3.665 2.317 ( -2.661 -1.536 2.970) 4.273 2.406 ( -2.923 -1.688 -3.346) 4.753 2.672 ( 4.085 2.359 -1.343) 4.905 2.818 ( -1.212 -0.700 -5.892) 6.056 2.911 ( 1.408 0.813 -3.163) 3.557 3.034 ( 1.052 0.607 0.124) 1.221 3.259 ( 0.371 0.214 1.026) 1.112 3.380 ( 9.519 5.496 9.764) 14.702 3.454 ( 2.049 1.183 0.345) 2.391 3.626 ( -0.260 -0.150 1.124) 1.164 3.667 ( 0.995 0.575 8.675) 8.751 3.776 ( -3.474 -2.006 -0.572) 4.052 3.831 ( -0.483 -0.279 1.424) 1.529 4.184 ( 3.011 1.739 -1.511) 3.791 4.189 ( 6.283 3.628 -5.807) 9.293 4.287 ( -3.202 -1.849 -3.211) 4.897 4.336 ( 5.346 3.087 3.088) 6.902 4.403 ( 3.540 2.044 3.258) 5.227 4.795 ( -0.428 -0.247 -10.368) 10.380 4.955 ( 5.091 2.939 0.599) 5.909 5.113 ( -4.394 -2.537 -3.151) 5.972 5.159 ( -2.364 -1.365 -0.573) 2.789 5.358 ( -6.050 -3.493 -2.099) 7.295 5.581 ( -13.629 -7.868 -0.675) 15.751 6.030 ( 21.566 12.451 22.812) 33.771 10.859 ( -0.426 -0.246 0.617) 0.789 10.925 ( -1.042 -0.602 -4.044) 4.219 11.022 ( 2.888 1.667 -0.857) 3.443 11.080 ( -0.445 -0.257 0.128) 0.530 13.543 ( -0.219 -0.126 -0.094) 0.269 13.563 ( -1.297 -0.749 0.254) 1.519 13.591 ( -0.170 -0.098 -0.510) 0.546 13.597 ( -0.218 -0.126 0.535) 0.591 17.389 ( -0.087 -0.050 0.606) 0.615 17.401 ( -1.280 -0.739 -0.108) 1.482 17.681 ( -0.523 -0.302 -0.434) 0.743 17.696 ( -0.100 -0.058 0.098) 0.151 20.296 ( -0.004 -0.002 1.603) 1.603 20.297 ( -0.126 -0.073 1.522) 1.529 20.597 ( 0.534 0.308 -1.366) 1.498 20.602 ( 0.220 0.127 -1.359) 1.383 21.131 ( 7.564 4.367 13.843) 16.368 21.686 ( -0.563 -0.325 -2.145) 2.242 22.277 ( 0.113 0.065 -0.115) 0.174 22.288 ( 0.367 0.212 -0.037) 0.426 27.786 ( 0.950 0.548 0.420) 1.174 27.830 ( -0.494 -0.285 -0.888) 1.055 27.892 ( 0.539 0.311 -0.546) 0.828 27.898 ( 0.334 0.193 -0.241) 0.454 32.154 ( -0.007 -0.004 0.017) 0.018 32.155 ( 0.010 0.006 0.006) 0.014 35.483 ( 0.279 0.161 2.540) 2.560 35.550 ( -2.121 -1.225 6.265) 6.727 35.958 ( -4.632 -2.674 -2.353) 5.843 36.825 ( -15.289 -8.827 -30.653) 35.374 41.687 ( -0.402 -0.232 1.571) 1.638 41.952 ( 1.032 0.596 2.614) 2.872 42.018 ( -5.253 -3.033 -0.177) 6.068 43.089 ( -35.641 -20.577 -61.838) 74.281 44.786 ( 2.843 1.641 0.905) 3.405 45.082 ( 0.404 0.233 -3.534) 3.565 ======================= Grid point 87 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.000 -2.243 10.970) 11.197 1.349 ( 0.000 4.875 11.651) 12.629 1.543 ( -0.000 -6.897 -1.774) 7.122 1.649 ( 0.000 1.652 1.566) 2.277 1.805 ( -0.000 -1.668 -3.761) 4.115 1.882 ( -0.000 0.592 -3.085) 3.142 2.037 ( 0.000 -7.419 5.419) 9.187 2.052 ( 0.000 -9.679 2.095) 9.903 2.115 ( 0.000 0.170 10.881) 10.882 2.248 ( 0.000 3.938 6.511) 7.610 2.276 ( 0.000 7.231 8.082) 10.845 2.366 ( -0.000 5.525 -6.339) 8.409 2.387 ( -0.000 3.201 -7.778) 8.411 2.482 ( 0.000 0.316 2.292) 2.313 2.493 ( 0.000 3.274 2.371) 4.042 2.735 ( -0.000 1.387 -2.421) 2.790 2.741 ( -0.000 0.363 -3.414) 3.433 3.263 ( 0.000 -0.912 0.307) 0.962 3.483 ( -0.000 -3.126 -1.209) 3.351 3.637 ( 0.000 -7.131 1.823) 7.361 3.658 ( -0.000 -0.109 -1.752) 1.755 3.761 ( -0.000 -0.622 -4.261) 4.306 3.791 ( -0.000 -0.053 -3.139) 3.139 3.909 ( 0.000 -0.046 1.397) 1.398 3.916 ( -0.000 6.616 -1.272) 6.737 3.987 ( -0.000 3.654 -2.097) 4.212 4.209 ( -0.000 -3.131 -0.269) 3.143 4.341 ( -0.000 -1.205 -5.762) 5.886 4.361 ( -0.000 2.187 -4.877) 5.345 4.847 ( 0.000 -5.685 5.502) 7.912 4.860 ( -0.000 1.096 -4.274) 4.412 4.899 ( -0.000 3.379 -4.910) 5.961 5.223 ( 0.000 0.045 2.439) 2.439 5.257 ( -0.000 1.443 -0.424) 1.503 5.555 ( 0.000 2.121 3.814) 4.364 6.505 ( -0.000 -4.878 -3.796) 6.181 10.822 ( -0.000 -1.920 -0.605) 2.013 10.862 ( -0.000 2.708 -0.245) 2.719 11.020 ( -0.000 -2.564 -0.385) 2.593 11.063 ( 0.000 1.617 0.007) 1.617 13.567 ( 0.000 -0.485 0.378) 0.615 13.572 ( 0.000 0.314 0.374) 0.488 13.595 ( 0.000 -1.542 0.442) 1.604 13.628 ( 0.000 1.637 0.662) 1.766 17.378 ( -0.000 0.444 -0.110) 0.458 17.475 ( 0.000 -0.589 1.480) 1.593 17.673 ( -0.000 0.348 -0.072) 0.356 17.713 ( 0.000 -0.294 0.422) 0.514 20.396 ( -0.000 -0.162 -3.762) 3.766 20.398 ( -0.000 -0.053 -3.859) 3.859 20.490 ( 0.000 0.008 3.181) 3.181 20.494 ( 0.000 0.424 3.370) 3.397 21.270 ( -0.000 0.343 -9.244) 9.250 21.668 ( 0.000 -1.492 3.149) 3.485 22.269 ( -0.000 0.010 -0.222) 0.222 22.282 ( -0.000 -0.131 -0.220) 0.255 27.789 ( -0.000 -0.729 -0.871) 1.135 27.808 ( -0.000 0.934 -0.238) 0.964 27.865 ( -0.000 -0.338 -0.001) 0.338 27.871 ( -0.000 0.286 -0.208) 0.354 32.155 ( -0.000 -0.036 -0.002) 0.036 32.155 ( 0.000 0.002 0.008) 0.008 35.598 ( -0.000 1.359 -4.654) 4.848 35.610 ( -0.000 4.222 -5.333) 6.803 36.118 ( 0.000 -9.245 12.310) 15.395 36.321 ( 0.000 9.017 15.337) 17.791 41.710 ( -0.000 0.784 -0.720) 1.064 41.733 ( -0.000 3.659 -0.919) 3.773 42.426 ( 0.000 -8.855 12.545) 15.356 42.615 ( 0.000 7.719 17.046) 18.712 44.707 ( -0.000 0.503 -6.180) 6.201 44.993 ( 0.000 -1.096 4.443) 4.576 ======================= Grid point 88 (30/65) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -6.488 -4.823 -1.932) 8.312 1.437 ( -2.094 -8.886 3.479) 9.770 1.512 ( -1.181 -1.161 5.240) 5.496 1.697 ( 2.210 1.761 0.294) 2.842 1.753 ( -0.210 -0.080 -0.412) 0.469 1.812 ( -1.012 -0.927 -1.867) 2.317 2.006 ( -2.541 -5.409 -0.182) 5.979 2.074 ( -1.710 -6.457 5.554) 8.688 2.190 ( -5.442 -1.345 0.687) 5.648 2.233 ( -4.727 0.776 -0.488) 4.815 2.381 ( 7.210 3.706 -3.793) 8.950 2.402 ( 1.792 -0.048 5.299) 5.594 2.468 ( -0.812 3.316 4.282) 5.477 2.547 ( 2.794 -0.096 4.029) 4.904 2.564 ( 4.759 5.954 0.612) 7.647 2.672 ( -4.726 5.017 0.679) 6.926 2.770 ( 3.604 4.645 2.545) 6.406 3.235 ( -5.141 -1.663 -0.097) 5.404 3.418 ( -0.371 -5.181 -3.689) 6.371 3.532 ( -8.098 -0.759 -3.625) 8.905 3.642 ( 3.257 -3.867 -3.808) 6.330 3.686 ( 0.066 -1.855 -3.976) 4.388 3.777 ( 0.559 -0.251 2.072) 2.161 3.929 ( -0.936 3.613 0.373) 3.751 3.959 ( 2.636 6.008 -0.736) 6.602 4.051 ( 9.480 5.208 1.729) 10.954 4.173 ( 0.312 -2.888 -2.003) 3.528 4.239 ( 1.577 -2.288 -5.863) 6.489 4.307 ( 1.266 2.684 -4.133) 5.088 4.785 ( -2.145 -0.165 -4.075) 4.608 4.833 ( 2.957 1.848 -3.801) 5.158 4.906 ( -2.297 -2.273 3.760) 4.958 5.245 ( -2.953 -0.494 3.423) 4.547 5.297 ( 2.658 0.545 1.311) 3.014 5.620 ( 1.620 1.365 1.643) 2.681 6.387 ( -4.099 -5.131 -4.868) 8.174 10.809 ( 2.003 -2.491 -0.618) 3.256 10.872 ( -0.335 3.429 -0.307) 3.459 10.999 ( -0.210 -2.355 -0.345) 2.389 11.075 ( -0.320 1.999 0.428) 2.069 13.565 ( 0.127 -1.771 0.045) 1.776 13.577 ( -0.178 0.120 0.360) 0.419 13.599 ( 0.236 -0.610 0.672) 0.938 13.644 ( -1.095 1.796 0.659) 2.204 17.381 ( 0.160 0.432 -0.007) 0.461 17.487 ( -0.778 -1.056 1.012) 1.657 17.677 ( 0.279 0.659 0.071) 0.719 17.716 ( -0.379 -0.465 0.420) 0.733 20.339 ( -0.126 -0.117 -2.995) 3.000 20.341 ( 0.019 -0.065 -3.087) 3.088 20.537 ( 0.291 -0.031 2.375) 2.392 20.546 ( 0.161 0.529 2.611) 2.669 21.131 ( 0.429 0.353 -8.161) 8.180 21.703 ( -0.694 -0.981 2.556) 2.824 22.267 ( 0.145 0.102 -0.151) 0.233 22.278 ( -0.034 -0.113 -0.178) 0.214 27.767 ( -0.454 -0.627 -0.972) 1.243 27.816 ( 1.052 1.106 -0.066) 1.527 27.866 ( 0.012 -0.136 0.014) 0.138 27.870 ( 0.190 0.229 -0.126) 0.323 32.155 ( -0.011 -0.068 -0.013) 0.070 32.155 ( -0.007 0.002 -0.002) 0.007 35.536 ( -0.592 0.974 -2.946) 3.159 35.570 ( 2.169 2.985 -4.433) 5.767 36.219 ( -4.511 -9.103 9.333) 13.795 36.622 ( 2.796 8.404 13.622) 16.248 41.704 ( 0.002 0.920 -1.021) 1.374 41.743 ( 1.167 2.837 -0.373) 3.090 42.523 ( -6.559 -9.834 9.099) 14.917 42.963 ( 4.302 6.547 18.175) 19.791 44.635 ( 1.243 1.983 -3.961) 4.600 45.055 ( -0.588 -1.016 4.253) 4.412 ======================= Grid point 89 (31/65) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -12.618 -8.129 -7.133) 16.618 1.382 ( -7.978 -10.064 -0.651) 12.859 1.537 ( 0.266 -5.327 1.919) 5.668 1.710 ( 3.890 4.441 -3.029) 6.635 1.800 ( 0.122 2.177 4.605) 5.095 1.827 ( -2.791 -1.918 4.489) 5.623 1.937 ( -4.122 -3.076 -1.094) 5.258 2.081 ( -9.014 -1.080 -1.622) 9.222 2.109 ( -2.497 -5.405 4.249) 7.315 2.253 ( -0.837 -2.206 2.898) 3.737 2.329 ( -2.652 -5.390 -3.380) 6.892 2.436 ( -6.644 -0.711 -1.826) 6.927 2.484 ( 3.611 2.962 -0.038) 4.671 2.578 ( -2.633 -1.505 2.616) 4.005 2.629 ( 5.226 8.406 -1.045) 9.952 2.776 ( 4.901 2.039 3.717) 6.480 2.954 ( 4.250 8.514 8.170) 12.542 3.159 ( -8.728 -1.114 0.828) 8.838 3.325 ( 1.376 -4.139 -4.287) 6.117 3.411 ( -5.186 1.337 -3.540) 6.420 3.575 ( 2.860 -0.487 -5.205) 5.959 3.624 ( -1.590 -2.957 -0.928) 3.483 3.820 ( 2.278 -1.125 1.135) 2.783 3.959 ( 2.420 3.620 -0.440) 4.377 3.980 ( 0.490 2.759 -1.483) 3.171 4.115 ( 2.373 -1.299 -3.011) 4.048 4.152 ( 1.083 -1.618 -2.220) 2.953 4.275 ( 3.907 1.710 -0.799) 4.339 4.307 ( 15.075 8.593 1.667) 17.432 4.688 ( -4.594 -3.399 -3.068) 6.486 4.825 ( 1.816 4.120 -2.266) 5.041 4.948 ( 1.343 -1.554 4.077) 4.565 5.273 ( -2.917 -0.749 3.406) 4.546 5.336 ( 2.026 -0.363 1.009) 2.292 5.642 ( 0.004 0.294 -0.698) 0.758 6.222 ( -7.508 -4.768 -5.165) 10.285 10.813 ( 3.189 -2.752 -0.283) 4.222 10.888 ( 0.646 3.614 -0.239) 3.679 10.981 ( 0.053 -1.820 -0.377) 1.859 11.089 ( -0.842 2.544 0.442) 2.716 13.555 ( 0.375 -2.452 -0.014) 2.481 13.583 ( -0.097 -0.044 0.440) 0.453 13.607 ( -0.055 -0.364 0.401) 0.544 13.647 ( -2.339 1.863 0.470) 3.027 17.384 ( 0.036 0.230 0.110) 0.258 17.481 ( -1.539 -1.358 0.452) 2.102 17.687 ( 0.366 0.689 0.149) 0.794 17.715 ( -0.608 -0.481 0.301) 0.831 20.299 ( -0.003 -0.135 -1.788) 1.793 20.301 ( -0.123 0.019 -1.640) 1.645 20.570 ( 0.516 0.013 1.266) 1.367 20.584 ( 0.288 0.469 1.461) 1.561 21.028 ( 0.367 0.212 -5.160) 5.177 21.725 ( -0.760 -0.553 1.468) 1.743 22.268 ( 0.354 0.187 -0.054) 0.404 22.275 ( 0.040 -0.034 -0.112) 0.124 27.749 ( -0.048 -0.214 -0.535) 0.578 27.834 ( 1.452 1.052 -0.180) 1.802 27.863 ( -0.061 -0.137 0.004) 0.150 27.874 ( 0.519 0.436 -0.114) 0.687 32.154 ( 0.003 -0.086 -0.015) 0.088 32.155 ( -0.017 0.009 -0.005) 0.019 35.507 ( -0.315 -0.150 -0.476) 0.590 35.535 ( 0.309 1.643 -2.893) 3.341 36.236 ( -6.403 -7.750 5.059) 11.254 36.880 ( 3.686 6.449 9.006) 11.674 41.689 ( -0.861 0.556 -0.542) 1.160 41.778 ( 2.667 2.157 0.692) 3.499 42.482 ( -11.590 -8.907 3.303) 14.986 43.327 ( 8.378 4.445 14.873) 17.640 44.627 ( 2.568 3.511 -1.469) 4.591 45.103 ( -0.426 -0.522 2.729) 2.811 ======================= Grid point 90 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -14.581 -7.028 -2.473) 16.375 1.206 ( -13.470 -9.341 -0.569) 16.402 1.537 ( 0.332 -3.675 1.065) 3.841 1.710 ( -0.411 3.729 -3.745) 5.300 1.815 ( -3.283 -1.912 1.410) 4.053 1.865 ( -9.835 -3.708 5.045) 11.659 1.904 ( -5.506 -1.085 2.363) 6.089 1.971 ( -5.549 -2.113 0.913) 6.008 2.070 ( -2.013 -10.606 -0.137) 10.796 2.207 ( -3.446 -1.171 -2.004) 4.155 2.259 ( -2.091 -0.056 -2.819) 3.510 2.371 ( -5.327 -0.589 3.177) 6.230 2.524 ( 3.772 2.195 -1.796) 4.719 2.562 ( -1.428 1.468 -1.708) 2.667 2.710 ( 4.563 4.425 0.607) 6.385 2.880 ( 4.837 -0.019 2.844) 5.611 3.061 ( -6.138 -1.817 2.505) 6.874 3.172 ( -0.220 6.961 5.036) 8.594 3.241 ( 0.418 -1.318 -4.805) 5.000 3.378 ( 1.324 -0.720 1.411) 2.065 3.554 ( 2.014 1.021 -0.148) 2.263 3.599 ( 0.750 -1.971 0.135) 2.113 3.839 ( 1.442 -1.317 0.006) 1.952 3.932 ( -3.476 0.992 -2.191) 4.227 4.016 ( 5.260 3.130 -0.884) 6.185 4.114 ( 5.903 0.723 -1.263) 6.080 4.130 ( 2.559 0.670 -2.217) 3.452 4.284 ( 2.005 0.714 -0.021) 2.128 4.527 ( 4.162 4.659 -5.549) 8.356 4.595 ( 4.289 0.883 3.159) 5.400 4.842 ( 1.706 3.494 -0.271) 3.897 5.047 ( 5.976 -3.441 4.766) 8.382 5.280 ( -3.850 0.251 1.498) 4.139 5.393 ( 5.710 0.154 2.826) 6.373 5.601 ( -3.915 -1.310 -1.080) 4.268 6.035 ( -10.875 -3.356 -4.182) 12.125 10.829 ( 2.990 -2.366 0.296) 3.824 10.914 ( 1.973 2.885 -0.526) 3.534 10.968 ( 0.665 -0.972 -0.691) 1.366 11.098 ( -1.178 2.660 -0.067) 2.910 13.546 ( 0.510 -2.467 0.038) 2.520 13.589 ( 0.052 -0.255 0.510) 0.573 13.605 ( -0.628 -0.370 0.005) 0.729 13.636 ( -2.943 1.710 0.107) 3.405 17.387 ( -0.166 -0.039 0.292) 0.338 17.460 ( -1.955 -1.300 0.028) 2.348 17.694 ( 0.181 0.428 0.093) 0.474 17.709 ( -0.667 -0.350 -0.073) 0.757 20.283 ( -0.023 -0.043 -0.118) 0.128 20.287 ( -0.107 -0.002 0.025) 0.110 20.587 ( 0.691 0.088 0.016) 0.697 20.602 ( 0.335 0.321 0.068) 0.469 20.986 ( -0.055 -0.023 0.128) 0.141 21.727 ( -0.777 -0.327 -0.145) 0.856 22.273 ( 0.505 0.210 -0.000) 0.547 22.274 ( 0.136 0.053 -0.089) 0.170 27.748 ( 0.682 0.168 0.101) 0.710 27.840 ( 0.322 0.586 -0.556) 0.869 27.870 ( 1.105 0.000 0.044) 1.106 27.880 ( 0.607 0.771 -0.207) 1.003 32.153 ( 0.031 -0.080 -0.000) 0.086 32.155 ( -0.025 0.022 -0.002) 0.033 35.496 ( -0.807 -0.320 -0.664) 1.093 35.526 ( -1.170 -0.407 2.837) 3.096 36.179 ( -6.947 -6.088 0.713) 9.264 37.028 ( 3.935 4.441 0.037) 5.934 41.683 ( -0.928 0.006 0.783) 1.215 41.837 ( 3.237 1.354 1.894) 3.987 42.336 ( -12.658 -6.721 -0.826) 14.356 43.586 ( 11.322 3.333 -0.333) 11.807 44.664 ( 3.218 3.740 -0.087) 4.934 45.120 ( 0.034 0.052 -0.610) 0.613 ======================= Grid point 91 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -13.927 -3.218 7.699) 16.235 1.035 ( -16.450 -7.343 3.314) 18.316 1.522 ( -8.131 -1.535 1.743) 8.456 1.617 ( -6.001 -1.167 -2.135) 6.475 1.712 ( -20.516 -7.355 4.722) 22.301 1.835 ( -3.609 -1.422 3.230) 5.048 1.895 ( 2.338 -1.223 1.040) 2.836 1.938 ( 3.206 -2.820 -4.179) 5.975 2.048 ( -2.745 -4.737 3.198) 6.340 2.129 ( -1.663 2.801 -4.708) 5.725 2.234 ( 0.217 -0.684 2.112) 2.230 2.382 ( -3.402 -0.817 2.777) 4.467 2.465 ( -2.824 -0.068 -4.782) 5.554 2.575 ( 4.834 3.723 -1.955) 6.407 2.773 ( 3.012 3.925 -0.527) 4.976 2.948 ( 0.883 -3.591 0.902) 3.806 3.000 ( -2.484 -0.465 -1.235) 2.813 3.239 ( 2.168 -0.702 2.685) 3.522 3.281 ( 1.470 3.731 4.261) 5.851 3.409 ( 2.788 -1.935 0.175) 3.398 3.615 ( 1.193 -0.889 2.411) 2.833 3.632 ( 2.728 -0.078 5.603) 6.232 3.833 ( -1.193 -1.043 -0.364) 1.626 3.873 ( -3.566 2.271 -1.074) 4.362 4.061 ( 5.514 3.373 -2.291) 6.858 4.120 ( 3.773 1.766 -3.079) 5.180 4.207 ( 7.206 4.137 2.403) 8.650 4.331 ( 2.888 -0.489 1.968) 3.529 4.397 ( -5.787 0.669 -4.287) 7.233 4.702 ( 8.486 4.865 -5.237) 11.096 4.886 ( 2.264 2.263 1.588) 3.573 5.116 ( 2.840 -9.544 1.668) 10.097 5.246 ( -4.403 -0.042 -1.484) 4.646 5.437 ( -0.422 -2.758 -3.765) 4.686 5.702 ( 10.738 3.784 14.587) 18.504 5.856 ( -13.908 -0.066 -2.054) 14.059 10.850 ( 1.912 -1.992 0.711) 2.851 10.925 ( 1.185 1.137 -2.075) 2.646 10.967 ( 1.759 1.555 -0.603) 2.424 11.093 ( -0.940 1.361 -0.646) 1.776 13.540 ( 0.415 -1.732 0.166) 1.789 13.589 ( -0.397 -0.605 -0.301) 0.784 13.601 ( -0.527 -0.152 0.656) 0.855 13.614 ( -2.695 1.073 -0.337) 2.920 17.391 ( -0.199 -0.213 0.587) 0.656 17.433 ( -1.938 -0.912 -0.195) 2.151 17.695 ( -0.805 -0.235 -0.526) 0.990 17.698 ( -0.007 0.120 0.034) 0.125 20.295 ( 0.000 0.044 1.651) 1.651 20.299 ( -0.116 -0.020 1.571) 1.576 20.584 ( 0.746 0.143 -1.284) 1.492 20.596 ( 0.330 0.151 -1.345) 1.393 21.053 ( 1.912 0.455 7.695) 7.942 21.700 ( -0.830 -0.181 -2.134) 2.297 22.275 ( 0.155 0.095 -0.119) 0.217 22.279 ( 0.540 0.170 -0.011) 0.567 27.764 ( 1.146 0.160 0.538) 1.276 27.835 ( -0.193 0.621 -0.446) 0.789 27.876 ( 1.112 0.102 -0.586) 1.261 27.887 ( 0.723 0.566 -0.265) 0.956 32.154 ( 0.042 -0.051 0.019) 0.069 32.155 ( -0.026 0.025 0.004) 0.036 35.491 ( -1.145 -0.356 2.034) 2.361 35.587 ( -1.536 -1.626 6.976) 7.326 36.068 ( -6.410 -4.333 -2.827) 8.237 36.952 ( -1.457 1.359 -14.830) 14.963 41.698 ( -0.824 -0.581 2.218) 2.436 41.910 ( 3.008 -0.842 3.056) 4.370 42.172 ( -10.348 -2.987 -1.771) 10.915 43.412 ( -3.153 -0.725 -31.252) 31.419 44.719 ( 3.702 2.182 0.759) 4.364 45.079 ( -0.019 0.335 -4.285) 4.298 ======================= Grid point 92 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -10.411 -0.005 13.125) 16.752 0.941 ( -16.261 -4.546 8.969) 19.119 1.424 ( -22.552 -3.821 10.817) 25.302 1.564 ( -2.459 0.433 0.108) 2.499 1.648 ( -1.713 -1.346 1.936) 2.914 1.810 ( -6.177 -2.636 2.033) 7.017 1.898 ( 2.717 -4.805 -1.501) 5.720 1.968 ( 5.105 0.613 1.795) 5.446 2.020 ( -3.557 -2.581 1.330) 4.591 2.080 ( 0.715 4.704 -3.524) 5.921 2.301 ( 2.008 -0.502 3.308) 3.902 2.349 ( -1.049 0.546 -4.838) 4.981 2.398 ( -4.468 0.094 2.929) 5.343 2.601 ( 5.053 0.979 -2.778) 5.849 2.766 ( -2.182 3.264 -3.978) 5.589 2.875 ( -2.892 -2.072 -1.750) 3.965 3.007 ( 1.323 -2.524 -1.138) 3.068 3.252 ( 0.475 -6.171 0.028) 6.189 3.405 ( 7.392 4.005 1.571) 8.552 3.435 ( 3.888 2.119 0.250) 4.435 3.645 ( -0.227 -0.832 1.413) 1.656 3.756 ( 0.384 -5.854 5.786) 8.240 3.830 ( 0.119 1.428 2.385) 2.782 3.860 ( -1.201 1.517 0.712) 2.061 4.088 ( 2.509 10.848 -4.222) 11.908 4.120 ( 4.679 0.887 -2.285) 5.282 4.256 ( -2.318 -0.683 -3.858) 4.552 4.362 ( 6.089 3.916 4.032) 8.286 4.435 ( 3.663 0.891 3.595) 5.209 4.642 ( 0.713 -0.008 -8.379) 8.409 4.959 ( 2.549 0.252 3.107) 4.026 5.068 ( -2.466 -6.116 -1.404) 6.742 5.148 ( -2.819 -3.079 -2.781) 5.016 5.364 ( -2.020 -4.901 -1.041) 5.402 5.707 ( -15.749 4.489 -0.543) 16.385 6.134 ( 21.656 3.740 12.506) 25.285 10.857 ( 0.310 -1.874 -0.185) 1.908 10.893 ( -0.940 1.530 -1.832) 2.565 10.994 ( 2.517 2.308 -0.318) 3.430 11.079 ( -0.192 -0.611 -0.494) 0.808 13.542 ( 0.287 -0.475 0.414) 0.693 13.577 ( -0.650 -0.301 -0.225) 0.751 13.588 ( -1.587 0.166 -0.293) 1.623 13.609 ( -0.335 -0.366 0.672) 0.835 17.402 ( 0.026 -0.219 0.981) 1.006 17.409 ( -1.588 -0.421 -0.263) 1.663 17.680 ( -0.569 -0.090 -0.232) 0.621 17.698 ( 0.012 -0.036 0.080) 0.089 20.331 ( -0.116 -0.145 2.743) 2.749 20.334 ( -0.222 0.169 2.801) 2.815 20.561 ( 0.627 0.149 -2.510) 2.592 20.568 ( 0.293 -0.003 -2.579) 2.596 21.266 ( 7.743 1.340 10.817) 13.370 21.640 ( -0.849 -0.010 -4.373) 4.455 22.275 ( 0.127 0.091 -0.115) 0.194 22.284 ( 0.466 0.095 -0.070) 0.480 27.784 ( 1.066 -0.214 0.591) 1.237 27.828 ( -0.778 0.640 -0.422) 1.092 27.875 ( 0.911 0.234 -0.787) 1.226 27.889 ( 0.446 0.247 -0.427) 0.665 32.154 ( 0.028 -0.019 0.026) 0.043 32.155 ( -0.015 0.011 0.006) 0.019 35.548 ( 0.566 0.162 5.675) 5.706 35.701 ( -2.367 -2.183 10.763) 11.234 35.930 ( -4.821 -2.769 -4.984) 7.467 36.523 ( -17.820 -2.280 -23.950) 29.939 41.724 ( -1.286 -1.251 2.533) 3.104 41.959 ( 1.727 -6.309 1.481) 6.707 42.092 ( -5.897 3.164 2.601) 7.180 42.633 ( -30.389 -4.050 -31.486) 43.946 44.784 ( 3.596 0.847 1.944) 4.174 45.005 ( 0.704 0.555 -5.408) 5.482 ======================= Grid point 96 (35/65) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -0.000 -9.830 -7.322) 12.257 1.447 ( 0.000 -10.718 3.459) 11.263 1.521 ( -0.000 -4.914 -0.833) 4.984 1.692 ( -0.000 1.452 -1.175) 1.868 1.810 ( 0.000 1.159 5.016) 5.148 1.811 ( 0.000 1.767 1.444) 2.282 1.982 ( -0.000 -4.601 -1.062) 4.722 2.120 ( -0.000 -6.383 0.111) 6.384 2.201 ( 0.000 -0.040 1.338) 1.339 2.272 ( 0.000 -4.163 2.717) 4.972 2.333 ( -0.000 6.608 -1.023) 6.687 2.437 ( 0.000 -3.723 0.628) 3.776 2.516 ( 0.000 0.444 0.005) 0.444 2.565 ( -0.000 10.014 -1.070) 10.071 2.603 ( 0.000 -4.131 4.197) 5.890 2.755 ( 0.000 0.361 4.264) 4.279 2.895 ( 0.000 13.043 7.793) 15.194 3.253 ( -0.000 2.121 -1.249) 2.462 3.319 ( -0.000 -5.516 -4.055) 6.846 3.482 ( -0.000 -4.045 -5.962) 7.204 3.583 ( -0.000 4.529 -1.122) 4.666 3.640 ( -0.000 -6.343 -0.557) 6.368 3.790 ( 0.000 -1.219 1.231) 1.732 3.936 ( -0.000 3.973 -2.747) 4.830 3.992 ( -0.000 5.625 -0.619) 5.659 4.027 ( 0.000 7.847 1.065) 7.919 4.113 ( -0.000 -4.043 -2.289) 4.646 4.139 ( -0.000 -2.297 -3.458) 4.152 4.264 ( -0.000 1.943 -2.029) 2.810 4.728 ( -0.000 -2.232 -3.053) 3.782 4.805 ( -0.000 5.152 -0.666) 5.195 4.944 ( 0.000 -2.638 1.368) 2.971 5.291 ( 0.000 -2.822 2.601) 3.838 5.325 ( 0.000 -0.123 2.417) 2.420 5.647 ( 0.000 0.522 1.407) 1.501 6.295 ( -0.000 -3.754 -5.534) 6.687 10.775 ( -0.000 -2.574 -0.546) 2.631 10.886 ( -0.000 3.067 -0.286) 3.080 10.980 ( -0.000 -2.292 -0.497) 2.346 11.099 ( 0.000 3.253 0.357) 3.273 13.551 ( -0.000 -2.742 -0.002) 2.742 13.584 ( 0.000 -0.125 0.337) 0.359 13.608 ( 0.000 -0.037 0.620) 0.621 13.671 ( 0.000 2.036 0.576) 2.116 17.384 ( 0.000 0.321 0.225) 0.392 17.496 ( 0.000 -1.433 0.506) 1.520 17.683 ( 0.000 0.952 0.158) 0.965 17.721 ( 0.000 -0.542 0.240) 0.593 20.299 ( -0.000 -0.136 -1.798) 1.803 20.303 ( -0.000 0.015 -1.650) 1.650 20.565 ( 0.000 -0.122 1.301) 1.306 20.582 ( 0.000 0.555 1.452) 1.554 21.025 ( -0.000 0.128 -4.773) 4.774 21.733 ( 0.000 -0.564 1.293) 1.411 22.265 ( -0.000 0.145 -0.079) 0.165 22.275 ( -0.000 -0.062 -0.159) 0.171 27.751 ( -0.000 -0.795 -0.651) 1.028 27.816 ( 0.000 1.565 -0.036) 1.566 27.865 ( -0.000 -0.033 -0.386) 0.387 27.868 ( 0.000 0.357 0.031) 0.358 32.154 ( -0.000 -0.113 -0.015) 0.114 32.155 ( -0.000 -0.000 -0.007) 0.007 35.510 ( -0.000 0.359 -1.138) 1.193 35.531 ( -0.000 1.833 -1.122) 2.149 36.304 ( 0.000 -10.845 5.407) 12.118 36.838 ( 0.000 9.998 8.011) 12.812 41.704 ( 0.000 0.903 0.073) 0.906 41.745 ( 0.000 2.071 0.063) 2.072 42.620 ( 0.000 -12.473 5.596) 13.670 43.216 ( 0.000 7.644 10.812) 13.241 44.602 ( -0.000 4.124 -1.499) 4.389 45.107 ( 0.000 -0.571 2.329) 2.398 ======================= Grid point 98 (36/65) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -7.654 -7.788 -2.922) 11.303 1.401 ( -6.573 -9.321 1.262) 11.475 1.492 ( 3.130 -6.432 0.237) 7.157 1.682 ( 1.196 3.412 -1.514) 3.920 1.856 ( -0.049 -0.811 1.312) 1.543 1.890 ( 1.210 -0.594 2.508) 2.847 1.929 ( -0.064 -1.073 -1.181) 1.597 2.032 ( -0.711 -6.216 -3.012) 6.944 2.233 ( -7.066 0.451 3.312) 7.817 2.271 ( -2.290 -3.530 1.140) 4.359 2.330 ( -4.421 -1.409 0.063) 4.640 2.423 ( 4.639 0.024 -2.280) 5.170 2.495 ( -4.090 1.042 -0.112) 4.222 2.593 ( -2.359 1.938 0.489) 3.092 2.660 ( 2.930 -0.488 3.590) 4.659 2.817 ( 0.748 0.536 2.413) 2.583 3.092 ( 2.370 9.993 5.986) 11.887 3.209 ( -0.274 0.777 -3.176) 3.281 3.272 ( -4.373 -1.193 1.846) 4.894 3.397 ( -0.858 -2.404 -2.020) 3.255 3.556 ( -5.910 2.894 0.616) 6.609 3.589 ( 0.232 -5.273 -1.354) 5.449 3.803 ( 1.300 -2.087 0.645) 2.542 3.945 ( 3.402 4.861 -0.850) 5.994 3.980 ( -2.045 4.398 -1.727) 5.148 4.065 ( -0.419 -2.310 -0.797) 2.479 4.081 ( 2.372 -1.847 -2.155) 3.699 4.202 ( 17.239 7.303 0.119) 18.722 4.256 ( 0.782 1.668 -0.665) 1.959 4.668 ( -2.551 -3.078 -1.646) 4.324 4.837 ( -0.959 4.449 1.142) 4.692 4.953 ( 3.180 -0.913 0.547) 3.353 5.313 ( 0.285 -3.336 1.688) 3.749 5.349 ( -0.375 -1.814 1.717) 2.526 5.659 ( -1.737 -0.326 0.853) 1.962 6.180 ( -4.017 -1.070 -4.441) 6.083 10.767 ( 2.237 -2.376 -0.116) 3.265 10.900 ( 0.136 2.498 0.055) 2.502 10.960 ( 0.211 -1.391 -0.768) 1.603 11.116 ( -0.543 3.546 -0.394) 3.609 13.538 ( 0.248 -2.729 0.159) 2.744 13.588 ( 0.038 -0.380 0.422) 0.569 13.614 ( -0.270 -0.048 0.206) 0.343 13.681 ( -1.408 1.747 0.164) 2.249 17.390 ( -0.085 0.014 0.410) 0.419 17.488 ( -0.838 -1.465 0.022) 1.688 17.691 ( 0.131 0.822 0.132) 0.842 17.718 ( -0.269 -0.421 -0.107) 0.511 20.283 ( -0.015 -0.079 -0.084) 0.116 20.289 ( -0.043 0.054 -0.040) 0.080 20.577 ( 0.297 -0.123 0.070) 0.329 20.597 ( 0.134 0.419 0.072) 0.446 20.986 ( -0.023 -0.018 0.128) 0.131 21.738 ( -0.333 -0.270 -0.232) 0.487 22.266 ( 0.215 0.158 -0.005) 0.267 22.272 ( 0.059 0.037 -0.128) 0.146 27.741 ( 0.093 -0.429 -0.091) 0.448 27.829 ( 0.585 1.564 -0.012) 1.670 27.858 ( 0.190 -0.191 -0.454) 0.528 27.871 ( 0.314 0.688 -0.282) 0.808 32.153 ( 0.004 -0.114 -0.001) 0.114 32.155 ( 0.001 0.003 -0.003) 0.004 35.508 ( -0.388 -0.501 0.954) 1.146 35.542 ( -0.444 0.119 2.188) 2.236 36.281 ( -3.094 -9.112 0.690) 9.648 36.968 ( 1.878 7.531 0.445) 7.775 41.708 ( -1.531 0.297 1.118) 1.919 41.779 ( 2.479 0.949 1.625) 3.112 42.557 ( -8.303 -9.778 -0.351) 12.833 43.381 ( 7.961 4.799 -0.302) 9.300 44.623 ( 1.114 4.884 -0.167) 5.012 45.119 ( 0.045 0.114 -0.856) 0.865 ======================= Grid point 99 (37/65) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -11.208 -2.496 5.057) 12.547 1.293 ( -11.054 -6.779 2.242) 13.159 1.518 ( 3.606 -4.590 2.261) 6.259 1.680 ( -0.323 4.254 -3.710) 5.653 1.816 ( 0.898 -2.879 -1.074) 3.202 1.860 ( 2.243 -3.276 -6.176) 7.342 1.945 ( -0.416 -1.423 2.155) 2.616 2.028 ( -1.698 -1.774 4.192) 4.858 2.140 ( -8.443 -2.932 -1.562) 9.073 2.225 ( -10.894 -3.877 2.160) 11.763 2.284 ( -4.100 -0.801 0.982) 4.291 2.420 ( 1.707 -0.927 -2.718) 3.341 2.474 ( -1.263 4.095 -0.662) 4.336 2.565 ( -3.564 0.233 -0.545) 3.613 2.741 ( 0.860 1.252 3.390) 3.715 2.860 ( 5.475 -2.609 0.850) 6.125 3.158 ( -10.025 -1.110 0.976) 10.134 3.207 ( 0.397 2.304 0.419) 2.375 3.272 ( 0.506 6.689 2.232) 7.070 3.355 ( 1.180 -8.468 -0.730) 8.581 3.576 ( 2.104 0.082 1.815) 2.780 3.589 ( 1.023 -0.195 4.379) 4.501 3.816 ( 1.961 -1.765 0.104) 2.641 3.944 ( -3.656 3.193 -1.398) 5.051 4.006 ( 1.645 5.398 1.070) 5.743 4.060 ( 2.291 -0.996 -0.883) 2.650 4.088 ( 4.509 1.553 0.822) 4.839 4.275 ( 2.587 1.422 0.359) 2.974 4.370 ( 14.080 4.922 -5.345) 15.844 4.598 ( -2.438 0.652 -1.896) 3.156 4.870 ( -0.749 3.069 1.983) 3.730 5.025 ( 5.962 -4.596 3.361) 8.245 5.300 ( -1.023 -1.721 -1.410) 2.449 5.373 ( 3.152 -3.397 1.532) 4.881 5.655 ( -1.764 -0.795 2.854) 3.448 6.072 ( -8.248 2.943 -2.289) 9.052 10.786 ( 3.646 -1.919 0.395) 4.139 10.912 ( -0.066 1.391 -0.492) 1.477 10.950 ( 0.701 0.455 -0.280) 0.882 11.111 ( -0.864 2.677 -1.450) 3.165 13.532 ( 0.355 -2.076 0.409) 2.145 13.592 ( -0.048 -0.660 0.256) 0.710 13.610 ( -0.431 -0.176 -0.006) 0.466 13.669 ( -2.466 1.111 -0.355) 2.728 17.396 ( -0.194 -0.344 0.582) 0.704 17.467 ( -1.449 -1.081 -0.290) 1.831 17.696 ( 0.093 0.377 -0.005) 0.388 17.708 ( -0.522 -0.189 -0.432) 0.703 20.296 ( -0.026 0.044 1.658) 1.659 20.301 ( -0.054 0.037 1.545) 1.547 20.571 ( 0.538 -0.066 -1.184) 1.302 20.591 ( 0.229 0.208 -1.344) 1.379 21.033 ( 0.473 -0.022 5.567) 5.587 21.715 ( -0.610 -0.025 -2.105) 2.192 22.270 ( 0.397 0.131 0.018) 0.419 22.272 ( 0.115 0.131 -0.103) 0.203 27.747 ( 0.584 -0.085 0.523) 0.789 27.838 ( -0.055 1.283 -0.195) 1.299 27.855 ( 0.940 -0.120 -0.477) 1.061 27.873 ( 0.701 0.793 -0.519) 1.179 32.153 ( 0.023 -0.074 0.026) 0.082 32.155 ( -0.005 0.010 0.002) 0.011 35.521 ( -1.778 -1.108 2.695) 3.414 35.603 ( -0.137 -1.807 6.432) 6.683 36.178 ( -4.568 -6.309 -3.414) 8.505 36.949 ( 0.897 3.948 -9.072) 9.935 41.721 ( -1.638 -0.759 2.618) 3.180 41.848 ( 3.268 -0.942 3.293) 4.734 42.382 ( -10.622 -5.020 -3.850) 12.363 43.352 ( 6.632 2.209 -16.336) 17.769 44.661 ( 2.159 3.141 0.291) 3.822 45.080 ( -0.042 0.719 -4.247) 4.307 ======================= Grid point 100 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -11.281 1.168 10.206) 15.257 1.213 ( -11.958 -3.327 5.313) 13.502 1.560 ( 1.052 -2.611 1.663) 3.269 1.602 ( -2.419 1.946 -4.471) 5.443 1.764 ( 2.137 -1.257 -5.385) 5.929 1.844 ( 6.218 -1.419 -0.594) 6.405 1.943 ( -6.268 -4.398 3.293) 8.335 1.993 ( -10.101 -4.113 3.255) 11.381 2.075 ( -1.678 4.505 -3.312) 5.838 2.143 ( -10.978 -6.337 5.568) 13.844 2.286 ( -1.384 0.988 2.817) 3.291 2.354 ( 0.326 0.865 -5.588) 5.664 2.478 ( -1.444 1.476 0.346) 2.094 2.536 ( -0.362 0.231 -0.803) 0.911 2.791 ( -1.103 3.089 1.021) 3.435 2.924 ( 6.873 -3.428 1.099) 7.759 3.013 ( -11.429 -5.136 -1.412) 12.609 3.240 ( 0.355 -6.252 -0.125) 6.263 3.298 ( 4.276 -1.502 -0.912) 4.623 3.359 ( 3.731 4.781 0.359) 6.075 3.634 ( 1.458 -0.794 2.677) 3.150 3.713 ( 3.354 -0.873 6.971) 7.785 3.809 ( 1.109 -0.656 -1.807) 2.219 3.922 ( -3.513 3.397 0.754) 4.944 4.053 ( 0.749 1.233 -0.065) 1.444 4.070 ( 0.700 6.373 0.190) 6.414 4.195 ( 7.394 1.422 1.958) 7.780 4.309 ( 2.690 1.335 -2.520) 3.921 4.371 ( 3.460 2.561 -1.299) 4.497 4.576 ( 3.221 4.955 -5.035) 7.764 4.929 ( 0.485 0.555 4.207) 4.271 5.070 ( 1.487 -9.143 2.605) 9.623 5.225 ( -3.458 -2.451 -3.977) 5.813 5.379 ( 1.141 -3.319 -2.198) 4.141 5.798 ( 12.019 0.299 9.635) 15.407 5.979 ( -12.020 7.153 -1.124) 14.033 10.822 ( 3.511 -1.447 0.780) 3.877 10.893 ( -0.342 1.337 -2.053) 2.473 10.971 ( 0.597 1.687 0.925) 2.014 11.086 ( -0.602 0.868 -1.822) 2.106 13.536 ( 0.344 -1.003 0.646) 1.242 13.583 ( -0.454 -0.495 -0.566) 0.878 13.611 ( 0.040 -0.595 0.592) 0.840 13.638 ( -2.858 0.294 -0.585) 2.932 17.402 ( -0.083 -0.565 0.782) 0.968 17.442 ( -1.692 -0.522 -0.439) 1.825 17.694 ( -0.721 -0.031 -0.391) 0.821 17.697 ( 0.045 -0.017 -0.088) 0.101 20.333 ( -0.108 0.022 2.862) 2.864 20.337 ( -0.060 0.143 2.886) 2.890 20.548 ( 0.644 0.007 -2.356) 2.442 20.562 ( 0.295 0.004 -2.577) 2.594 21.172 ( 2.752 0.090 9.482) 9.874 21.657 ( -0.932 0.307 -4.236) 4.348 22.272 ( 0.095 0.177 -0.077) 0.215 22.275 ( 0.478 0.084 -0.013) 0.486 27.765 ( 0.824 -0.118 0.899) 1.226 27.838 ( -0.335 1.026 -0.502) 1.190 27.856 ( 1.025 0.198 -0.512) 1.163 27.877 ( 0.863 0.606 -0.467) 1.153 32.153 ( 0.032 -0.027 0.042) 0.059 32.155 ( -0.014 0.008 -0.001) 0.016 35.558 ( -1.580 -1.301 5.014) 5.416 35.725 ( -0.050 -3.286 10.629) 11.125 36.026 ( -4.817 -3.720 -6.143) 8.647 36.723 ( -5.210 0.801 -18.070) 18.823 41.752 ( -1.599 -1.865 3.856) 4.572 41.918 ( 2.346 -5.275 3.223) 6.611 42.223 ( -7.511 0.774 -2.052) 7.825 42.984 ( -7.994 0.607 -27.582) 28.724 44.715 ( 3.272 1.166 1.892) 3.955 45.000 ( -0.102 1.132 -5.784) 5.895 ======================= Grid point 101 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -9.044 1.020 10.686) 14.036 1.201 ( -11.529 -0.442 7.853) 13.956 1.503 ( 0.403 -0.443 -4.934) 4.970 1.592 ( 2.016 -2.487 0.627) 3.263 1.743 ( 2.498 2.986 0.343) 3.908 1.855 ( -1.305 -0.987 -0.186) 1.647 1.916 ( -4.999 -4.613 3.507) 7.653 1.943 ( -2.401 0.291 -0.292) 2.436 2.072 ( -2.613 0.302 2.707) 3.775 2.115 ( -6.357 -1.882 5.538) 8.638 2.264 ( -0.311 2.226 -4.508) 5.038 2.363 ( 0.288 1.277 4.048) 4.255 2.468 ( -0.676 -1.880 -0.355) 2.029 2.520 ( 1.005 -1.120 -1.776) 2.328 2.762 ( -5.723 3.609 -3.233) 7.498 2.871 ( -4.528 -5.505 -1.608) 7.307 2.966 ( -0.029 -1.409 -0.468) 1.484 3.163 ( 4.121 -11.438 -2.404) 12.393 3.376 ( 5.391 3.356 1.712) 6.577 3.424 ( 4.196 5.346 -0.048) 6.797 3.664 ( -0.639 -2.371 1.543) 2.900 3.772 ( 4.070 -1.785 -3.083) 5.409 3.830 ( -1.706 -1.674 4.862) 5.418 3.926 ( -2.636 3.902 0.514) 4.737 4.053 ( 1.954 -0.948 -1.165) 2.464 4.124 ( -1.081 9.750 -0.991) 9.859 4.199 ( 0.630 0.145 -2.324) 2.412 4.354 ( 6.020 0.830 -0.628) 6.109 4.459 ( 5.834 2.034 4.369) 7.567 4.532 ( 0.695 3.632 -5.187) 6.370 4.994 ( -0.391 -4.506 3.614) 5.789 5.082 ( -4.849 -2.047 0.461) 5.284 5.105 ( 0.461 -3.553 -0.011) 3.582 5.302 ( -0.414 -4.261 -4.550) 6.247 5.876 ( -14.527 9.704 -1.959) 17.580 6.105 ( 18.931 -1.480 7.693) 20.488 10.845 ( -0.031 0.207 -0.298) 0.364 10.875 ( 1.590 0.656 -0.814) 1.903 10.998 ( -0.124 2.121 0.594) 2.206 11.060 ( 0.557 -1.078 -0.993) 1.569 13.547 ( 0.275 -0.044 0.708) 0.761 13.569 ( 0.114 -0.006 -0.611) 0.622 13.605 ( -2.361 -0.257 -0.283) 2.391 13.618 ( -0.011 -1.069 0.644) 1.248 17.414 ( 0.339 -0.574 1.014) 1.213 17.417 ( -1.564 -0.101 -0.488) 1.641 17.684 ( -0.652 0.053 -0.018) 0.654 17.697 ( 0.241 -0.208 -0.030) 0.319 20.383 ( -0.236 0.003 3.517) 3.525 20.389 ( -0.257 0.207 3.527) 3.542 20.508 ( 0.571 0.048 -3.306) 3.355 20.515 ( 0.311 -0.118 -3.429) 3.445 21.367 ( 5.042 -0.264 9.281) 10.566 21.564 ( -1.284 0.670 -6.482) 6.642 22.273 ( 0.029 0.170 -0.055) 0.181 22.279 ( 0.446 0.028 -0.074) 0.453 27.787 ( 0.600 -0.175 0.981) 1.163 27.825 ( -0.130 0.273 -1.132) 1.172 27.862 ( 0.475 0.800 -0.042) 0.932 27.879 ( 0.602 0.375 -0.413) 0.821 32.154 ( 0.021 -0.003 0.033) 0.039 32.155 ( -0.008 0.000 -0.008) 0.011 35.648 ( 0.796 -0.822 7.609) 7.694 35.858 ( -4.102 -2.027 -6.318) 7.801 35.907 ( -0.472 -3.777 13.553) 14.077 36.320 ( -12.511 0.120 -19.518) 23.184 41.778 ( -3.019 -2.267 2.789) 4.694 41.911 ( 0.735 -7.504 -0.865) 7.589 42.225 ( -2.780 2.981 6.192) 7.413 42.475 ( -15.303 2.197 -16.973) 22.959 44.794 ( 3.486 0.225 3.379) 4.860 44.912 ( 0.059 1.142 -6.008) 6.116 ======================= Grid point 106 (40/65) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 -3.050 4.248) 5.230 1.430 ( 0.000 -7.810 3.025) 8.375 1.460 ( 0.000 -4.945 2.429) 5.509 1.652 ( 0.000 2.750 -2.879) 3.981 1.817 ( 0.000 -2.408 -5.083) 5.624 1.838 ( 0.000 -2.243 -5.275) 5.732 1.930 ( 0.000 1.032 2.311) 2.531 2.037 ( 0.000 -1.339 3.249) 3.514 2.255 ( 0.000 -2.667 -1.307) 2.970 2.302 ( 0.000 -3.813 -3.312) 5.051 2.333 ( 0.000 0.974 0.820) 1.273 2.384 ( 0.000 3.210 0.712) 3.288 2.528 ( 0.000 -1.546 1.648) 2.259 2.633 ( -0.000 -5.879 1.353) 6.033 2.702 ( 0.000 3.381 4.276) 5.452 2.803 ( 0.000 -2.673 -2.088) 3.392 3.191 ( 0.000 3.365 0.195) 3.371 3.202 ( 0.000 6.341 3.275) 7.137 3.348 ( -0.000 -1.384 3.352) 3.627 3.352 ( 0.000 -7.055 -1.434) 7.199 3.557 ( -0.000 -1.555 1.438) 2.118 3.631 ( 0.000 2.198 0.820) 2.346 3.795 ( 0.000 -2.866 0.629) 2.934 3.934 ( 0.000 5.703 -0.443) 5.721 4.023 ( 0.000 -0.211 -0.468) 0.513 4.024 ( -0.000 5.140 1.638) 5.395 4.075 ( 0.000 0.065 -1.830) 1.831 4.118 ( 0.000 2.332 0.150) 2.336 4.256 ( 0.000 2.550 -0.299) 2.568 4.640 ( 0.000 -0.552 -2.397) 2.460 4.918 ( -0.000 1.731 5.010) 5.301 4.925 ( 0.000 0.672 -0.148) 0.688 5.299 ( 0.000 -5.300 -0.179) 5.303 5.355 ( 0.000 -2.259 0.119) 2.263 5.678 ( 0.000 -1.318 0.846) 1.567 6.153 ( 0.000 3.779 -2.289) 4.418 10.747 ( 0.000 -1.594 0.416) 1.647 10.916 ( 0.000 1.536 0.631) 1.660 10.940 ( 0.000 -0.198 -0.978) 0.997 11.120 ( 0.000 3.059 -1.654) 3.477 13.529 ( 0.000 -2.130 0.493) 2.186 13.593 ( 0.000 -0.653 0.500) 0.822 13.614 ( 0.000 -0.242 -0.243) 0.343 13.694 ( 0.000 1.041 -0.388) 1.111 17.398 ( 0.000 -0.387 0.585) 0.701 17.482 ( 0.000 -1.135 -0.334) 1.183 17.695 ( 0.000 0.505 -0.008) 0.505 17.713 ( 0.000 -0.199 -0.385) 0.433 20.296 ( 0.000 0.025 1.669) 1.669 20.302 ( -0.000 0.080 1.516) 1.518 20.566 ( 0.000 -0.158 -1.140) 1.150 20.588 ( 0.000 0.232 -1.345) 1.364 21.029 ( 0.000 -0.089 5.091) 5.091 21.721 ( 0.000 0.044 -2.088) 2.089 22.266 ( 0.000 0.116 0.031) 0.120 22.271 ( 0.000 0.147 -0.095) 0.175 27.742 ( 0.000 -0.214 0.475) 0.521 27.837 ( 0.000 1.597 0.095) 1.600 27.847 ( 0.000 -0.102 -0.528) 0.538 27.865 ( 0.000 0.755 -0.714) 1.039 32.153 ( 0.000 -0.088 0.027) 0.092 32.155 ( -0.000 0.005 0.005) 0.007 35.543 ( 0.000 -1.638 3.642) 3.993 35.600 ( 0.000 -1.662 5.496) 5.742 36.224 ( 0.000 -7.308 -3.689) 8.187 36.938 ( 0.000 4.930 -7.523) 8.994 41.747 ( 0.000 -0.868 2.556) 2.700 41.805 ( 0.000 -0.881 3.590) 3.696 42.503 ( 0.000 -6.891 -5.318) 8.705 43.265 ( 0.000 3.641 -11.741) 12.293 44.640 ( 0.000 3.547 0.073) 3.548 45.080 ( -0.000 0.896 -4.127) 4.223 ======================= Grid point 108 (41/65) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -5.892 1.848 8.370) 10.401 1.398 ( -7.392 -5.955 3.187) 10.012 1.506 ( 2.801 -4.709 2.915) 6.206 1.636 ( 1.525 3.660 -3.164) 5.073 1.725 ( 1.619 0.554 -5.393) 5.658 1.750 ( 1.239 -0.809 -4.258) 4.508 1.975 ( 0.683 -0.106 2.195) 2.301 2.044 ( 0.083 -3.673 -1.748) 4.069 2.169 ( -6.146 -1.502 -1.071) 6.417 2.283 ( 2.055 -2.715 0.576) 3.453 2.325 ( -1.790 2.458 -1.888) 3.579 2.404 ( -3.373 2.481 1.562) 4.469 2.516 ( -5.566 -2.148 0.983) 6.047 2.583 ( -2.958 -3.893 -0.985) 4.988 2.769 ( 8.036 -3.969 -1.087) 9.028 2.810 ( -0.522 -0.699 4.890) 4.967 3.205 ( 1.383 -13.967 -3.745) 14.527 3.230 ( -0.218 3.460 0.690) 3.535 3.289 ( -7.643 0.764 1.721) 7.872 3.335 ( -2.366 3.217 -1.193) 4.168 3.612 ( -0.143 0.523 3.850) 3.888 3.662 ( 1.393 0.040 4.709) 4.911 3.791 ( 0.558 -2.031 -0.147) 2.111 3.986 ( -1.111 4.341 -0.044) 4.481 4.012 ( 2.484 1.073 -0.357) 2.729 4.075 ( 4.043 1.056 0.954) 4.286 4.088 ( -1.800 5.264 2.880) 6.264 4.176 ( 9.183 0.935 -2.465) 9.554 4.286 ( 2.493 3.777 0.798) 4.595 4.587 ( -1.942 4.926 -4.129) 6.715 4.940 ( -1.295 0.025 3.695) 3.916 5.028 ( 2.332 -4.734 5.752) 7.806 5.259 ( -0.265 -2.967 -1.678) 3.419 5.335 ( 1.758 -2.542 -1.613) 3.486 5.687 ( 1.512 -2.483 2.050) 3.558 6.140 ( -4.478 8.121 -1.172) 9.347 10.762 ( 1.985 -0.757 0.956) 2.330 10.914 ( -1.619 0.990 -0.870) 2.087 10.949 ( 1.694 0.776 0.792) 2.025 11.098 ( -0.468 2.033 -2.400) 3.179 13.531 ( 0.149 -1.223 0.788) 1.463 13.593 ( -0.553 -0.796 0.028) 0.970 13.607 ( 0.337 -0.602 -0.132) 0.702 13.681 ( -1.296 0.239 -0.825) 1.555 17.404 ( -0.068 -0.804 0.678) 1.054 17.466 ( -0.731 -0.578 -0.580) 1.098 17.696 ( 0.057 0.007 -0.162) 0.172 17.705 ( -0.306 0.047 -0.401) 0.506 20.335 ( -0.065 0.129 2.996) 2.999 20.337 ( 0.014 0.116 2.816) 2.819 20.539 ( 0.273 -0.133 -2.244) 2.264 20.558 ( 0.122 0.018 -2.585) 2.587 21.143 ( 0.632 -0.177 8.560) 8.585 21.671 ( -0.412 0.580 -4.089) 4.150 22.268 ( 0.202 0.082 0.034) 0.221 22.271 ( 0.038 0.247 -0.029) 0.252 27.755 ( 0.279 0.065 1.002) 1.043 27.838 ( 0.349 0.028 -0.622) 0.713 27.847 ( -0.295 1.189 -0.048) 1.226 27.860 ( 0.769 0.914 -0.701) 1.385 32.153 ( 0.011 -0.036 0.049) 0.062 32.155 ( -0.002 0.006 0.004) 0.008 35.597 ( -1.881 -2.635 5.499) 6.381 35.709 ( 1.274 -3.894 9.327) 10.187 36.094 ( -1.990 -4.319 -6.911) 8.389 36.774 ( -1.028 1.361 -14.481) 14.581 41.781 ( -1.154 -2.783 3.839) 4.880 41.878 ( 1.498 -3.894 5.442) 6.857 42.345 ( -4.201 -1.781 -7.231) 8.550 43.031 ( 0.489 2.085 -20.144) 20.257 44.671 ( 1.194 1.563 1.634) 2.557 45.004 ( -0.161 1.689 -5.856) 6.096 ======================= Grid point 109 (42/65) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -8.670 1.845 7.977) 11.925 1.351 ( -4.044 -3.708 1.126) 5.601 1.508 ( 4.131 -6.938 -2.286) 8.392 1.573 ( -6.873 3.070 -3.172) 8.169 1.711 ( 0.251 4.956 0.405) 4.979 1.745 ( 7.756 1.786 -2.811) 8.440 1.988 ( -0.783 -5.962 -0.069) 6.014 2.013 ( 0.434 -3.338 2.274) 4.062 2.095 ( -3.989 1.194 -1.269) 4.353 2.244 ( -0.432 3.481 -6.927) 7.765 2.327 ( -4.626 -2.760 5.905) 7.993 2.411 ( -6.395 1.543 4.579) 8.015 2.463 ( -1.874 0.211 -1.900) 2.677 2.515 ( 0.314 -4.959 -3.322) 5.978 2.814 ( 7.334 -6.162 -0.033) 9.579 2.863 ( -1.662 0.562 1.872) 2.566 3.059 ( -1.637 -15.262 -1.426) 15.415 3.141 ( -8.652 -4.920 -1.593) 10.079 3.312 ( 0.618 6.345 1.961) 6.670 3.363 ( 2.323 6.997 -1.300) 7.486 3.660 ( 0.237 -1.538 2.716) 3.130 3.744 ( -0.262 -0.227 -0.795) 0.867 3.811 ( 3.130 -0.470 5.052) 5.962 3.964 ( -1.834 1.389 -1.511) 2.752 4.040 ( 0.391 0.408 0.894) 1.057 4.106 ( 3.498 1.346 -3.112) 4.872 4.185 ( 2.930 5.735 3.098) 7.147 4.216 ( 5.071 0.778 -0.573) 5.162 4.366 ( 3.777 4.005 2.575) 6.077 4.534 ( -1.398 8.166 -4.972) 9.663 5.001 ( -0.525 -3.315 5.058) 6.070 5.081 ( 0.751 -7.043 4.313) 8.292 5.191 ( -4.666 -2.018 -2.080) 5.493 5.300 ( 0.908 -1.370 -4.294) 4.598 5.798 ( 12.088 -3.174 5.900) 13.820 6.105 ( -8.906 11.183 -2.161) 14.459 10.803 ( 2.997 -0.149 1.293) 3.268 10.883 ( -2.014 1.710 -1.532) 3.054 10.988 ( 1.940 0.163 1.444) 2.424 11.063 ( -0.906 1.239 -2.126) 2.622 13.542 ( 0.230 -0.363 0.899) 0.997 13.575 ( -0.740 -0.440 -0.756) 1.145 13.612 ( 0.642 -1.211 0.451) 1.443 13.650 ( -2.008 -0.359 -0.869) 2.217 17.410 ( 0.111 -1.040 0.737) 1.280 17.444 ( -1.166 -0.146 -0.746) 1.392 17.692 ( 0.143 -0.303 -0.178) 0.379 17.696 ( -0.512 0.143 -0.192) 0.565 20.387 ( -0.183 0.119 3.561) 3.568 20.392 ( -0.043 0.237 3.691) 3.699 20.498 ( 0.427 -0.075 -3.125) 3.155 20.510 ( 0.239 -0.136 -3.434) 3.445 21.303 ( 1.937 -0.373 9.590) 9.791 21.587 ( -1.076 1.369 -6.134) 6.376 22.271 ( 0.314 0.066 0.010) 0.321 22.273 ( -0.006 0.298 0.025) 0.299 27.777 ( 0.410 0.041 1.295) 1.359 27.825 ( -0.067 0.297 -1.233) 1.270 27.854 ( 0.530 0.806 0.231) 0.992 27.865 ( 0.675 0.940 -0.367) 1.214 32.154 ( 0.018 -0.003 0.048) 0.051 32.155 ( -0.013 0.003 -0.012) 0.018 35.661 ( -1.906 -3.023 6.934) 7.801 35.882 ( 2.624 -6.007 13.368) 14.889 35.928 ( -2.886 -1.865 -8.437) 9.110 36.478 ( -4.793 -0.909 -18.409) 19.044 41.820 ( -0.695 -4.530 4.397) 6.351 41.921 ( -2.335 -7.298 2.333) 8.010 42.244 ( 0.580 1.480 -0.609) 1.702 42.673 ( -5.750 1.888 -20.662) 21.530 44.737 ( 2.233 0.624 3.784) 4.438 44.917 ( -0.422 2.203 -5.828) 6.245 ======================= Grid point 110 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 2.281 -4.989 -5.102) 7.492 1.291 ( -5.461 -0.519 5.102) 7.492 1.488 ( 7.848 -6.686 -1.213) 10.381 1.488 ( -9.714 3.453 1.213) 10.381 1.782 ( 5.736 3.726 -3.149) 7.530 1.782 ( 0.359 6.831 3.149) 7.530 1.958 ( -3.266 -4.633 -1.536) 5.873 1.958 ( -2.379 -5.145 1.536) 5.873 2.149 ( -0.399 2.787 -5.546) 6.220 2.149 ( 2.613 1.048 5.546) 6.220 2.365 ( 0.897 -6.915 -7.543) 10.272 2.365 ( -6.437 -2.681 7.543) 10.272 2.456 ( 4.018 -1.317 -4.046) 5.853 2.456 ( -3.150 2.822 4.046) 5.853 2.821 ( 1.302 -6.259 -0.961) 6.465 2.821 ( -6.072 -2.002 0.961) 6.465 3.018 ( -0.659 -5.604 -2.859) 6.326 3.018 ( -4.524 -3.373 2.859) 6.326 3.399 ( 3.529 5.554 -2.090) 6.905 3.399 ( 3.046 5.834 2.090) 6.905 3.693 ( -0.967 -1.473 -2.892) 3.387 3.693 ( -0.792 -1.574 2.892) 3.387 3.913 ( 0.000 0.227 -4.193) 4.199 3.913 ( 0.197 0.114 4.193) 4.199 4.077 ( 2.244 -0.023 -3.556) 4.205 4.077 ( -1.142 1.932 3.556) 4.205 4.260 ( 7.069 0.256 -2.490) 7.499 4.260 ( -3.313 6.250 2.490) 7.499 4.487 ( -0.854 6.396 -4.553) 7.898 4.487 ( 5.966 2.459 4.553) 7.898 5.040 ( -3.942 -3.702 -4.408) 6.976 5.040 ( -1.235 -5.265 4.408) 6.976 5.193 ( -1.078 -1.600 -7.040) 7.299 5.193 ( -0.847 -1.733 7.040) 7.299 6.015 ( -12.687 12.387 -4.551) 18.306 6.015 ( 17.071 -4.794 4.551) 18.306 10.852 ( -0.952 2.000 -1.502) 2.676 10.852 ( 2.208 0.176 1.502) 2.676 11.028 ( -0.352 0.360 -1.741) 1.812 11.028 ( 0.488 -0.124 1.741) 1.812 13.557 ( -0.012 0.221 -0.767) 0.799 13.557 ( 0.198 0.101 0.767) 0.799 13.617 ( -1.818 -0.480 -0.501) 1.946 13.617 ( 0.493 -1.815 0.501) 1.946 17.420 ( -1.209 0.050 -0.785) 1.442 17.420 ( 0.648 -1.022 0.785) 1.442 17.691 ( 0.344 -0.397 -0.098) 0.534 17.691 ( -0.516 0.099 0.098) 0.534 20.441 ( 0.058 -0.080 -1.644) 1.647 20.441 ( -0.098 0.010 1.644) 1.647 20.457 ( 0.147 0.118 -1.666) 1.677 20.457 ( 0.029 0.187 1.666) 1.677 21.468 ( -1.983 2.009 -8.119) 8.596 21.468 ( 2.732 -0.713 8.119) 8.596 22.274 ( 0.308 0.044 -0.026) 0.313 22.274 ( -0.116 0.289 0.026) 0.313 27.803 ( -0.096 0.223 -1.443) 1.464 27.803 ( 0.242 0.028 1.443) 1.464 27.869 ( 0.614 0.612 -0.410) 0.959 27.869 ( 0.223 0.838 0.410) 0.959 32.155 ( -0.007 0.007 -0.027) 0.029 32.155 ( 0.009 -0.003 0.027) 0.029 35.760 ( -2.651 -0.544 -8.146) 8.583 35.760 ( 0.854 -2.568 8.146) 8.583 36.120 ( -7.429 -0.810 -17.085) 18.647 36.120 ( 3.013 -6.839 17.085) 18.647 41.844 ( -1.710 -4.986 -2.867) 6.001 41.844 ( -3.463 -3.974 2.867) 6.001 42.360 ( -5.027 2.594 -11.018) 12.385 42.360 ( 4.760 -3.056 11.018) 12.385 44.835 ( -1.028 2.162 -5.053) 5.592 44.835 ( 2.386 0.191 5.053) 5.592 ======================= Grid point 117 (44/65) ======================= q-point: (-0.38 0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.000 -0.220 3.210) 3.217 1.417 ( 0.000 -5.974 0.828) 6.031 1.478 ( -0.000 -4.545 -2.473) 5.174 1.609 ( -0.000 2.156 -2.184) 3.069 1.697 ( 0.000 6.062 0.324) 6.071 1.709 ( 0.000 3.706 0.940) 3.824 1.962 ( -0.000 -4.508 -3.602) 5.770 2.000 ( 0.000 -1.979 1.919) 2.757 2.153 ( -0.000 -2.698 -2.161) 3.457 2.251 ( -0.000 2.136 -4.438) 4.926 2.352 ( 0.000 2.560 3.131) 4.044 2.441 ( -0.000 2.568 -0.488) 2.614 2.509 ( -0.000 -6.481 -4.917) 8.136 2.595 ( 0.000 -6.519 4.093) 7.697 2.664 ( -0.000 -4.325 -2.357) 4.926 2.883 ( 0.000 -3.061 4.842) 5.728 3.040 ( -0.000 -15.950 -3.685) 16.370 3.275 ( 0.000 1.841 0.961) 2.076 3.339 ( -0.000 8.519 -2.082) 8.769 3.344 ( 0.000 -1.913 0.484) 1.973 3.690 ( 0.000 -0.693 2.249) 2.353 3.716 ( 0.000 2.629 5.521) 6.114 3.775 ( -0.000 -1.606 -0.382) 1.651 3.984 ( -0.000 -0.730 -3.301) 3.381 4.014 ( 0.000 2.978 2.027) 3.603 4.063 ( 0.000 1.850 0.889) 2.052 4.097 ( -0.000 -1.112 -1.694) 2.026 4.218 ( 0.000 6.333 4.782) 7.936 4.326 ( 0.000 5.168 2.543) 5.759 4.556 ( -0.000 8.722 -5.528) 10.326 5.009 ( 0.000 -2.235 5.171) 5.633 5.073 ( 0.000 -8.993 3.951) 9.823 5.258 ( -0.000 -1.316 -5.111) 5.278 5.266 ( 0.000 0.659 3.300) 3.365 5.680 ( 0.000 -4.774 1.623) 5.042 6.193 ( -0.000 11.717 -2.016) 11.889 10.771 ( 0.000 0.069 1.497) 1.498 10.925 ( -0.000 2.495 -0.610) 2.569 10.945 ( 0.000 -0.976 0.316) 1.026 11.075 ( -0.000 1.793 -1.821) 2.556 13.540 ( 0.000 -0.484 0.956) 1.072 13.590 ( -0.000 -0.665 -0.820) 1.056 13.598 ( 0.000 -1.223 0.406) 1.289 13.670 ( -0.000 -0.409 -1.096) 1.170 17.409 ( 0.000 -1.245 0.657) 1.408 17.456 ( -0.000 -0.160 -0.861) 0.876 17.691 ( -0.000 -0.354 -0.237) 0.426 17.702 ( -0.000 0.217 -0.251) 0.332 20.389 ( 0.000 0.192 3.528) 3.533 20.392 ( 0.000 0.230 3.800) 3.807 20.494 ( -0.000 -0.151 -3.037) 3.041 20.508 ( -0.000 -0.144 -3.460) 3.463 21.286 ( 0.000 -0.408 9.528) 9.537 21.599 ( -0.000 1.726 -5.934) 6.180 22.268 ( 0.000 0.087 0.049) 0.100 22.273 ( 0.000 0.353 0.062) 0.359 27.773 ( 0.000 0.244 1.201) 1.225 27.829 ( -0.000 -0.136 -0.319) 0.347 27.844 ( -0.000 1.032 -0.930) 1.389 27.860 ( 0.000 1.261 0.156) 1.270 32.154 ( 0.000 -0.002 0.048) 0.049 32.155 ( -0.000 0.003 -0.005) 0.006 35.691 ( 0.000 -4.151 7.052) 8.183 35.843 ( 0.000 -6.801 12.255) 14.016 35.957 ( -0.000 -1.793 -8.919) 9.097 36.521 ( -0.000 -1.450 -17.420) 17.481 41.821 ( 0.000 -5.685 3.350) 6.599 41.957 ( 0.000 -7.573 8.429) 11.332 42.229 ( -0.000 1.484 -8.201) 8.334 42.722 ( -0.000 1.557 -19.236) 19.299 44.716 ( 0.000 0.850 3.915) 4.006 44.921 ( -0.000 2.689 -5.796) 6.389 ======================= Grid point 119 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 2.533 -7.468 -8.390) 11.514 1.360 ( -0.715 -7.963 -6.852) 10.529 1.450 ( -4.689 1.108 4.802) 6.802 1.608 ( 3.667 0.316 -1.598) 4.013 1.719 ( -4.914 7.154 0.858) 8.722 1.791 ( -0.660 5.748 4.612) 7.399 1.933 ( 4.139 -3.615 -0.640) 5.533 2.006 ( 0.243 -6.904 0.124) 6.909 2.121 ( -0.934 -1.357 1.700) 2.367 2.161 ( -1.031 1.517 -6.104) 6.374 2.346 ( 1.275 -9.866 -9.118) 13.495 2.415 ( -0.847 1.497 -1.343) 2.182 2.431 ( -0.742 2.346 2.191) 3.295 2.549 ( -4.933 -3.175 0.465) 5.885 2.689 ( 7.768 -6.603 1.208) 10.266 2.916 ( -2.416 -7.176 1.360) 7.693 2.951 ( 1.966 -7.190 1.963) 7.708 3.241 ( -9.001 -3.491 2.141) 9.888 3.358 ( 1.108 8.540 -2.057) 8.854 3.369 ( 0.333 6.043 0.630) 6.085 3.698 ( -1.197 -1.363 0.495) 1.880 3.751 ( -3.348 1.627 1.180) 3.905 3.847 ( 5.223 1.026 3.600) 6.426 3.923 ( -0.495 -1.379 -3.540) 3.832 4.043 ( 1.431 0.168 -0.003) 1.441 4.061 ( 2.545 -0.718 -1.444) 3.013 4.137 ( 3.410 2.263 2.315) 4.702 4.310 ( -1.541 6.282 3.123) 7.183 4.416 ( 1.660 4.455 4.005) 6.216 4.508 ( -0.922 9.314 -5.739) 10.979 5.059 ( -1.217 -7.157 3.546) 8.079 5.079 ( 0.038 -4.162 1.909) 4.579 5.160 ( 0.940 -0.607 -5.350) 5.465 5.308 ( -6.157 -0.728 3.470) 7.105 5.735 ( 10.455 -6.432 3.385) 12.733 6.192 ( -5.159 14.492 -4.295) 15.972 10.807 ( 1.466 0.326 1.797) 2.342 10.899 ( -3.326 1.320 -0.957) 3.705 10.969 ( 3.725 0.265 -0.087) 3.736 11.062 ( -1.046 1.412 -0.269) 1.778 13.553 ( 0.103 -0.122 0.721) 0.739 13.569 ( -0.837 -0.377 -0.626) 1.111 13.601 ( 0.942 -1.587 0.235) 1.861 13.645 ( -0.878 -0.692 -1.044) 1.530 17.412 ( 0.172 -1.473 0.585) 1.594 17.437 ( -0.519 -0.003 -1.056) 1.177 17.686 ( 0.144 -0.503 -0.175) 0.551 17.699 ( -0.229 0.228 -0.091) 0.336 20.437 ( 0.155 -0.176 -1.996) 2.010 20.446 ( -0.175 -0.113 -2.275) 2.285 20.454 ( 0.136 0.282 1.266) 1.304 20.457 ( 0.016 0.233 3.314) 3.322 21.435 ( 0.810 -0.633 8.641) 8.702 21.499 ( -1.023 3.265 -7.610) 8.344 22.270 ( 0.123 0.117 0.056) 0.179 22.276 ( -0.058 0.408 0.100) 0.424 27.792 ( 0.406 0.192 0.531) 0.696 27.818 ( -0.941 0.211 -0.212) 0.987 27.848 ( 1.146 0.981 -0.075) 1.510 27.869 ( 0.011 0.963 0.256) 0.996 32.154 ( 0.009 0.006 0.025) 0.027 32.155 ( -0.015 0.001 -0.019) 0.024 35.768 ( -1.107 -4.512 4.147) 6.227 35.805 ( -1.687 -0.580 -5.848) 6.115 36.036 ( 4.000 -9.783 14.670) 18.081 36.216 ( -2.510 -2.873 -16.406) 16.844 41.826 ( 0.672 -6.499 0.721) 6.573 41.987 ( -8.686 -6.734 3.417) 11.509 42.198 ( 9.766 -2.847 1.328) 10.259 42.450 ( -2.553 0.229 -12.182) 12.449 44.803 ( 0.854 0.833 5.616) 5.742 44.851 ( -0.516 3.271 -4.698) 5.748 ======================= Grid point 127 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -0.000 -8.652 -11.641) 14.504 1.164 ( -0.000 -12.663 -9.778) 15.999 1.545 ( 0.000 -0.779 0.863) 1.163 1.559 ( -0.000 1.034 -0.425) 1.118 1.736 ( -0.000 -6.482 -4.703) 8.008 1.870 ( 0.000 -5.071 0.358) 5.084 1.918 ( 0.000 6.470 3.549) 7.379 1.944 ( -0.000 -4.870 -2.068) 5.290 2.067 ( -0.000 0.293 -5.338) 5.346 2.099 ( -0.000 -9.333 -3.017) 9.809 2.242 ( 0.000 0.363 3.760) 3.777 2.382 ( -0.000 0.227 -3.349) 3.357 2.452 ( -0.000 -2.238 -3.370) 4.045 2.538 ( 0.000 3.255 2.248) 3.956 2.692 ( 0.000 -3.154 4.238) 5.283 2.883 ( 0.000 -7.102 0.969) 7.168 2.990 ( 0.000 -2.020 3.251) 3.827 3.293 ( 0.000 -4.950 1.520) 5.178 3.375 ( -0.000 9.625 -1.488) 9.739 3.405 ( 0.000 5.464 0.564) 5.493 3.678 ( -0.000 -1.338 -1.655) 2.128 3.821 ( -0.000 1.917 -0.525) 1.987 3.848 ( 0.000 0.328 0.561) 0.650 3.919 ( 0.000 0.697 3.879) 3.941 3.945 ( -0.000 0.826 -6.539) 6.591 4.072 ( 0.000 2.304 1.821) 2.937 4.199 ( 0.000 -0.260 4.318) 4.326 4.370 ( -0.000 6.741 -1.143) 6.837 4.473 ( -0.000 7.660 -4.710) 8.992 4.514 ( 0.000 3.416 6.218) 7.095 5.035 ( -0.000 0.241 -6.085) 6.090 5.068 ( 0.000 -7.630 3.275) 8.303 5.133 ( 0.000 -2.090 2.696) 3.412 5.393 ( 0.000 -2.267 2.171) 3.139 5.673 ( 0.000 -9.867 2.373) 10.149 6.216 ( -0.000 18.157 -7.327) 19.580 10.835 ( 0.000 0.060 2.299) 2.300 10.902 ( -0.000 -1.645 -1.284) 2.087 10.958 ( 0.000 4.055 0.345) 4.070 11.075 ( 0.000 0.591 0.349) 0.686 13.554 ( -0.000 -0.469 -0.373) 0.599 13.573 ( 0.000 0.088 0.561) 0.568 13.588 ( -0.000 -1.686 -0.077) 1.688 13.628 ( -0.000 -0.724 -1.003) 1.237 17.411 ( 0.000 -1.689 0.423) 1.741 17.421 ( -0.000 -0.043 -1.185) 1.185 17.680 ( -0.000 -0.509 -0.028) 0.510 17.700 ( -0.000 0.153 -0.092) 0.179 20.382 ( -0.000 -0.199 -3.351) 3.357 20.385 ( -0.000 -0.213 -3.610) 3.616 20.511 ( 0.000 0.512 3.351) 3.389 20.518 ( 0.000 0.289 3.468) 3.480 21.398 ( -0.000 5.827 -8.917) 10.652 21.552 ( 0.000 -0.748 6.739) 6.780 22.272 ( 0.000 0.171 0.098) 0.197 22.281 ( 0.000 0.464 0.108) 0.476 27.792 ( -0.000 0.602 -0.383) 0.713 27.822 ( 0.000 -0.284 0.030) 0.286 27.856 ( 0.000 1.250 0.842) 1.507 27.879 ( 0.000 0.709 0.415) 0.821 32.155 ( -0.000 -0.001 -0.023) 0.023 32.155 ( 0.000 0.006 0.001) 0.007 35.659 ( -0.000 0.393 -8.086) 8.096 35.871 ( 0.000 -5.638 6.490) 8.597 35.931 ( -0.000 -4.092 -14.319) 14.892 36.238 ( 0.000 -14.318 18.448) 23.352 41.781 ( -0.000 -4.096 -1.997) 4.557 42.078 ( -0.000 -6.816 -0.460) 6.831 42.079 ( -0.000 -1.670 -1.598) 2.312 42.380 ( 0.000 -14.027 8.802) 16.560 44.810 ( -0.000 3.810 -3.258) 5.013 44.903 ( 0.000 1.161 6.273) 6.380 ======================= Grid point 156 (47/65) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 0.000 -0.000 6.102) 6.102 1.462 ( 0.000 -0.000 6.102) 6.102 1.624 ( 0.000 0.000 2.468) 2.468 1.624 ( 0.000 0.000 2.468) 2.468 1.757 ( -0.000 0.000 -2.809) 2.809 1.803 ( -0.000 0.000 -5.808) 5.808 2.121 ( 0.000 -0.000 0.667) 0.667 2.207 ( 0.000 -0.000 5.956) 5.956 2.233 ( -0.000 0.000 -5.108) 5.108 2.233 ( -0.000 0.000 -5.108) 5.108 2.293 ( 0.000 -0.000 4.341) 4.341 2.293 ( 0.000 -0.000 4.341) 4.341 2.405 ( 0.000 -0.000 16.251) 16.251 2.508 ( 0.000 -0.000 1.010) 1.010 2.508 ( 0.000 -0.000 1.010) 1.010 2.714 ( 0.000 0.000 0.279) 0.279 2.714 ( -0.000 -0.000 0.279) 0.279 3.265 ( -0.000 0.000 -0.996) 0.996 3.486 ( -0.000 0.000 -0.851) 0.851 3.611 ( -0.000 0.000 -6.849) 6.849 3.611 ( -0.000 0.000 -6.849) 6.849 3.775 ( 0.000 -0.000 1.943) 1.943 3.775 ( 0.000 -0.000 1.943) 1.943 3.833 ( -0.000 0.000 -2.089) 2.089 3.919 ( 0.000 -0.000 -1.283) 1.283 3.919 ( -0.000 -0.000 -1.283) 1.283 4.228 ( -0.000 0.000 -0.196) 0.196 4.251 ( -0.000 0.000 -5.918) 5.918 4.251 ( -0.000 0.000 -5.918) 5.918 4.790 ( -0.000 0.000 -4.142) 4.142 4.790 ( -0.000 0.000 -4.142) 4.142 4.961 ( 0.000 -0.000 3.678) 3.678 5.271 ( 0.000 -0.000 3.137) 3.137 5.271 ( 0.000 -0.000 3.137) 3.137 5.603 ( 0.000 -0.000 3.028) 3.028 6.449 ( -0.000 0.000 -6.004) 6.004 10.832 ( 0.000 0.000 -0.541) 0.541 10.832 ( -0.000 0.000 -0.541) 0.541 11.040 ( 0.000 0.000 -0.252) 0.252 11.040 ( 0.000 -0.000 -0.252) 0.252 13.577 ( 0.000 -0.000 0.500) 0.500 13.577 ( 0.000 -0.000 0.500) 0.500 13.620 ( 0.000 -0.000 0.555) 0.555 13.620 ( 0.000 -0.000 0.555) 0.555 17.376 ( 0.000 -0.000 0.138) 0.138 17.500 ( 0.000 -0.000 1.183) 1.183 17.670 ( -0.000 0.000 -0.049) 0.049 17.723 ( 0.000 -0.000 0.462) 0.462 20.341 ( -0.000 0.000 -3.075) 3.075 20.341 ( -0.000 0.000 -3.075) 3.075 20.538 ( 0.000 -0.000 2.519) 2.519 20.538 ( 0.000 -0.000 2.519) 2.519 21.127 ( -0.000 0.000 -7.967) 7.967 21.716 ( 0.000 -0.000 2.044) 2.044 22.265 ( -0.000 0.000 -0.203) 0.203 22.279 ( -0.000 0.000 -0.234) 0.234 27.788 ( 0.000 0.000 -0.641) 0.641 27.788 ( -0.000 -0.000 -0.641) 0.641 27.867 ( -0.000 0.000 -0.112) 0.112 27.867 ( -0.000 0.000 -0.112) 0.112 32.155 ( -0.000 0.000 -0.000) 0.000 32.155 ( 0.000 -0.000 0.000) 0.000 35.531 ( -0.000 0.000 -2.611) 2.611 35.531 ( -0.000 0.000 -2.611) 2.611 36.428 ( 0.000 -0.000 11.491) 11.491 36.428 ( 0.000 -0.000 11.491) 11.491 41.704 ( 0.000 0.000 -0.151) 0.151 41.704 ( -0.000 -0.000 -0.151) 0.151 42.762 ( 0.000 -0.000 13.925) 13.925 42.762 ( 0.000 -0.000 13.925) 13.925 44.611 ( -0.000 0.000 -4.897) 4.897 45.066 ( 0.000 -0.000 3.842) 3.842 ======================= Grid point 159 (48/65) ======================= q-point: (-0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -10.474 -6.047 -5.605) 13.330 1.547 ( 3.325 1.920 -0.194) 3.844 1.628 ( -5.072 -2.928 -3.775) 6.968 1.648 ( -5.630 -3.251 5.231) 8.345 1.756 ( 2.069 1.195 3.304) 4.078 1.808 ( 5.298 3.059 2.598) 6.646 2.052 ( -6.699 -3.867 -1.339) 7.850 2.149 ( -2.766 -1.597 -2.001) 3.768 2.223 ( -5.670 -3.273 4.679) 8.047 2.273 ( 8.745 5.049 -2.703) 10.453 2.332 ( -4.226 -2.440 5.042) 7.017 2.434 ( 7.839 4.526 2.311) 9.342 2.482 ( -2.711 -1.565 0.399) 3.156 2.510 ( -1.471 -0.849 -1.311) 2.146 2.680 ( 5.250 3.031 9.953) 11.654 2.688 ( -6.363 -3.674 3.079) 7.966 2.798 ( 5.424 3.132 5.393) 8.265 3.229 ( -0.975 -0.563 -2.510) 2.751 3.428 ( -5.234 -3.022 -2.791) 6.657 3.443 ( -4.261 -2.460 -5.702) 7.532 3.542 ( 2.689 1.553 -5.661) 6.456 3.721 ( -6.026 -3.479 -0.022) 6.959 3.817 ( 0.559 0.323 1.612) 1.736 3.883 ( 4.936 2.850 -1.029) 5.791 3.897 ( 2.224 1.284 -0.887) 2.716 3.989 ( 13.070 7.546 -0.166) 15.092 4.148 ( -2.313 -1.335 -3.298) 4.244 4.173 ( -0.098 -0.057 -3.892) 3.894 4.236 ( 2.026 1.170 -1.531) 2.796 4.741 ( -0.711 -0.410 -1.080) 1.357 4.758 ( 1.982 1.144 -2.140) 3.133 4.977 ( -1.687 -0.974 0.500) 2.011 5.317 ( -1.675 -0.967 3.801) 4.265 5.329 ( 0.198 0.114 3.040) 3.049 5.642 ( -0.110 -0.063 1.742) 1.747 6.326 ( -2.808 -1.621 -6.879) 7.605 10.821 ( 0.837 0.483 -0.508) 1.091 10.836 ( 0.658 0.380 -0.251) 0.800 11.012 ( -1.491 -0.861 -0.606) 1.825 11.057 ( 1.485 0.857 -0.263) 1.735 13.581 ( -0.578 -0.334 0.371) 0.764 13.585 ( -0.135 -0.078 0.571) 0.591 13.618 ( -0.514 -0.297 0.511) 0.783 13.638 ( 0.216 0.125 0.470) 0.532 17.381 ( 0.097 0.056 0.378) 0.394 17.509 ( -0.871 -0.503 0.607) 1.175 17.673 ( 0.457 0.264 0.113) 0.539 17.726 ( -0.378 -0.218 0.249) 0.503 20.301 ( -0.056 -0.032 -1.804) 1.806 20.302 ( -0.013 -0.007 -1.700) 1.700 20.568 ( -0.031 -0.018 1.362) 1.362 20.575 ( 0.395 0.228 1.457) 1.527 21.024 ( 0.094 0.054 -4.672) 4.674 21.738 ( -0.398 -0.230 1.070) 1.164 22.263 ( 0.143 0.082 -0.102) 0.194 22.275 ( -0.004 -0.002 -0.216) 0.216 27.762 ( -1.093 -0.631 -0.567) 1.384 27.799 ( 1.765 1.019 -0.339) 2.065 27.864 ( 0.023 0.013 -0.277) 0.279 27.865 ( 0.257 0.148 -0.248) 0.387 32.155 ( -0.036 -0.021 -0.004) 0.042 32.155 ( -0.006 -0.003 -0.006) 0.009 35.510 ( 0.027 0.016 0.135) 0.139 35.512 ( 0.581 0.335 -0.845) 1.079 36.442 ( -10.515 -6.071 6.264) 13.663 36.709 ( 9.555 5.517 7.585) 13.389 41.696 ( -0.786 -0.454 0.318) 0.962 41.727 ( 1.990 1.149 0.836) 2.446 42.764 ( -14.831 -8.562 6.485) 18.312 43.117 ( 12.841 7.414 10.550) 18.198 44.562 ( 1.940 1.120 -2.547) 3.391 45.112 ( -0.246 -0.142 1.922) 1.943 ======================= Grid point 160 (49/65) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -12.840 -7.413 -3.870) 15.323 1.463 ( -11.269 -6.506 -1.163) 13.064 1.592 ( 6.961 4.019 -3.641) 8.824 1.629 ( -4.949 -2.858 1.982) 6.049 1.875 ( 2.173 1.255 5.395) 5.950 1.897 ( -0.320 -0.185 3.078) 3.100 1.944 ( -3.601 -2.079 -2.509) 4.856 2.079 ( -3.798 -2.193 -1.022) 4.503 2.240 ( -4.481 -2.587 4.557) 6.895 2.272 ( -3.149 -1.818 -3.181) 4.832 2.354 ( 1.943 1.122 0.198) 2.253 2.411 ( -9.551 -5.514 -1.593) 11.143 2.482 ( -1.727 -0.997 3.140) 3.720 2.519 ( 4.373 2.525 -2.299) 5.548 2.677 ( -3.611 -2.085 4.145) 5.879 2.829 ( 2.889 1.668 4.226) 5.384 3.012 ( 7.996 4.616 7.636) 11.981 3.172 ( -2.258 -1.304 -1.535) 3.026 3.291 ( -6.152 -3.552 -4.082) 8.193 3.377 ( -0.549 -0.317 1.677) 1.793 3.512 ( 1.831 1.057 -0.969) 2.326 3.654 ( -3.939 -2.274 -0.218) 4.554 3.840 ( 0.828 0.478 0.454) 1.058 3.899 ( 3.202 1.849 -1.788) 4.107 3.929 ( 3.289 1.899 -1.184) 3.978 4.085 ( -0.654 -0.378 -1.967) 2.107 4.117 ( 1.267 0.732 -3.351) 3.657 4.215 ( 17.689 10.212 0.937) 20.446 4.242 ( 2.392 1.381 -0.909) 2.908 4.697 ( -5.266 -3.041 -1.295) 6.217 4.773 ( 2.509 1.448 0.371) 2.921 4.987 ( 4.110 2.373 0.893) 4.829 5.336 ( -3.205 -1.850 2.183) 4.297 5.376 ( -0.043 -0.025 3.051) 3.051 5.651 ( -2.107 -1.216 1.159) 2.695 6.167 ( -5.066 -2.925 -6.471) 8.723 10.836 ( 2.661 1.536 -0.451) 3.105 10.844 ( 0.513 0.296 0.445) 0.740 10.983 ( -0.871 -0.503 -1.261) 1.613 11.068 ( 1.221 0.705 -0.482) 1.490 13.576 ( -0.908 -0.524 0.229) 1.073 13.593 ( -0.161 -0.093 0.700) 0.724 13.619 ( -0.374 -0.216 0.115) 0.446 13.640 ( -0.922 -0.532 0.296) 1.105 17.389 ( -0.076 -0.044 0.579) 0.586 17.498 ( -1.652 -0.954 0.033) 1.908 17.683 ( 0.612 0.353 0.188) 0.731 17.721 ( -0.574 -0.331 -0.151) 0.680 20.284 ( -0.079 -0.046 -0.144) 0.170 20.288 ( 0.003 0.002 -0.032) 0.032 20.581 ( 0.197 0.114 0.080) 0.241 20.593 ( 0.442 0.255 0.122) 0.524 20.986 ( -0.035 -0.020 0.184) 0.189 21.739 ( -0.518 -0.299 -0.329) 0.683 22.265 ( 0.323 0.186 -0.008) 0.373 22.272 ( 0.085 0.049 -0.182) 0.206 27.747 ( -0.386 -0.223 -0.039) 0.448 27.817 ( 1.656 0.956 -0.351) 1.944 27.861 ( 0.364 0.210 -0.285) 0.508 27.864 ( 0.548 0.316 -0.511) 0.813 32.154 ( -0.040 -0.023 -0.001) 0.046 32.155 ( -0.014 -0.008 -0.004) 0.016 35.511 ( -0.862 -0.498 0.911) 1.350 35.537 ( -0.248 -0.143 3.534) 3.546 36.368 ( -10.159 -5.865 1.069) 11.779 36.891 ( 8.011 4.625 0.538) 9.266 41.697 ( -1.105 -0.638 1.484) 1.957 41.783 ( 2.725 1.573 2.371) 3.940 42.610 ( -15.829 -9.139 -0.565) 18.287 43.378 ( 13.023 7.519 -0.276) 15.040 44.577 ( 3.671 2.120 -0.297) 4.249 45.118 ( 0.116 0.067 -1.212) 1.219 ======================= Grid point 161 (50/65) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -12.198 -7.042 3.695) 14.561 1.308 ( -13.071 -7.547 1.446) 15.162 1.598 ( -4.054 -2.340 1.297) 4.857 1.613 ( 3.845 2.220 -3.277) 5.518 1.854 ( -1.912 -1.104 -0.357) 2.236 1.907 ( 0.769 0.444 -4.153) 4.247 1.953 ( -0.721 -0.416 2.109) 2.267 2.046 ( -8.265 -4.772 4.740) 10.656 2.138 ( -6.049 -3.492 -4.830) 8.492 2.229 ( -9.379 -5.415 4.344) 11.668 2.278 ( -6.592 -3.806 1.134) 7.695 2.383 ( 3.397 1.961 -0.664) 3.979 2.473 ( 0.305 0.176 -6.196) 6.206 2.512 ( -1.717 -0.991 2.782) 3.416 2.720 ( 0.414 0.239 2.624) 2.667 2.924 ( 3.361 1.941 2.954) 4.878 3.114 ( -8.395 -4.847 0.346) 9.700 3.193 ( 1.760 1.016 -1.718) 2.661 3.198 ( 5.365 3.097 4.716) 7.785 3.435 ( -0.942 -0.544 4.029) 4.173 3.577 ( 3.624 2.093 5.147) 6.633 3.621 ( -0.871 -0.503 0.300) 1.050 3.854 ( -0.019 -0.011 0.741) 0.741 3.876 ( -0.673 -0.388 -2.980) 3.080 3.964 ( 3.960 2.286 -0.976) 4.676 4.086 ( 1.210 0.698 -2.247) 2.646 4.088 ( 4.299 2.482 0.536) 4.993 4.277 ( 3.714 2.144 0.679) 4.342 4.388 ( 10.239 5.911 -4.853) 12.780 4.585 ( -2.080 -1.201 -3.836) 4.526 4.830 ( 2.380 1.374 2.781) 3.910 5.113 ( 7.292 4.210 3.482) 9.112 5.302 ( -4.202 -2.426 -0.515) 4.879 5.431 ( 1.549 0.894 1.882) 2.596 5.652 ( -1.930 -1.114 4.775) 5.270 5.997 ( -7.047 -4.069 -4.988) 9.545 10.864 ( 0.364 0.210 1.209) 1.280 10.868 ( 3.381 1.952 -0.528) 3.940 10.947 ( -0.263 -0.152 -2.357) 2.377 11.073 ( 1.058 0.611 -0.678) 1.397 13.567 ( -0.967 -0.558 0.120) 1.123 13.604 ( -0.156 -0.090 0.865) 0.883 13.609 ( -0.672 -0.388 -0.499) 0.923 13.627 ( -1.604 -0.926 0.185) 1.862 17.397 ( -0.311 -0.180 0.761) 0.841 17.472 ( -2.018 -1.165 -0.346) 2.356 17.692 ( 0.408 0.235 0.117) 0.485 17.707 ( -0.661 -0.381 -0.514) 0.920 20.295 ( -0.026 -0.015 1.611) 1.611 20.300 ( -0.017 -0.010 1.547) 1.547 20.575 ( 0.396 0.229 -1.216) 1.299 20.589 ( 0.405 0.234 -1.283) 1.365 21.036 ( 0.510 0.295 5.822) 5.852 21.712 ( -0.609 -0.352 -2.226) 2.335 22.271 ( 0.443 0.256 0.015) 0.512 22.271 ( 0.168 0.097 -0.155) 0.249 27.752 ( 0.422 0.244 0.582) 0.759 27.825 ( 0.731 0.422 -0.458) 0.960 27.862 ( 0.807 0.466 -0.812) 1.237 27.866 ( 1.096 0.633 -0.268) 1.294 32.154 ( -0.017 -0.010 0.011) 0.022 32.155 ( -0.016 -0.009 0.003) 0.019 35.522 ( -2.169 -1.253 2.988) 3.899 35.618 ( -0.905 -0.522 7.434) 7.507 36.227 ( -9.033 -5.215 -3.133) 10.891 36.903 ( 4.214 2.433 -9.479) 10.655 41.718 ( -1.350 -0.780 3.110) 3.479 41.873 ( 2.730 1.576 4.504) 5.498 42.380 ( -13.375 -7.722 -4.128) 15.987 43.366 ( 6.666 3.849 -18.937) 20.442 44.636 ( 4.286 2.475 1.196) 5.092 45.073 ( 0.300 0.173 -4.617) 4.630 ======================= Grid point 162 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -9.430 -5.444 10.699) 15.265 1.194 ( -13.161 -7.598 5.571) 16.186 1.569 ( -2.751 -1.588 0.533) 3.221 1.578 ( -0.536 -0.310 -2.473) 2.549 1.809 ( -4.353 -2.513 -3.939) 6.386 1.878 ( 4.932 2.848 -0.512) 5.718 1.950 ( -8.290 -4.786 2.848) 9.987 1.979 ( -11.388 -6.575 5.053) 14.087 2.021 ( 1.299 0.750 -2.908) 3.272 2.168 ( -10.170 -5.871 3.470) 12.245 2.285 ( 1.221 0.705 0.696) 1.573 2.367 ( -0.901 -0.520 -4.359) 4.482 2.419 ( 1.175 0.679 1.348) 1.913 2.528 ( 0.457 0.264 0.508) 0.732 2.745 ( 0.047 0.027 -0.429) 0.432 2.993 ( -8.683 -5.013 -0.802) 10.058 2.998 ( 2.435 1.406 0.922) 2.959 3.256 ( 6.624 3.825 1.244) 7.750 3.304 ( 2.294 1.324 2.699) 3.781 3.423 ( -2.788 -1.610 -2.119) 3.854 3.648 ( 0.354 0.204 2.485) 2.518 3.752 ( 5.815 3.357 7.629) 10.163 3.822 ( -0.821 -0.474 -1.571) 1.835 3.865 ( -1.712 -0.988 2.276) 3.014 3.964 ( 2.157 1.245 -3.549) 4.336 4.074 ( 1.758 1.015 -1.636) 2.608 4.217 ( 7.825 4.518 4.580) 10.130 4.309 ( -2.398 -1.384 -6.551) 7.112 4.357 ( 5.232 3.021 1.815) 6.309 4.557 ( 6.585 3.802 -6.304) 9.878 4.921 ( 1.834 1.059 5.250) 5.661 5.177 ( -1.547 -0.893 -1.569) 2.377 5.222 ( -4.101 -2.368 -2.589) 5.397 5.434 ( -1.383 -0.799 -0.747) 1.764 5.831 ( -8.422 -4.863 -3.528) 10.346 5.861 ( 12.099 6.985 11.884) 18.341 10.879 ( 0.308 0.178 -2.527) 2.552 10.888 ( -0.292 -0.169 1.602) 1.638 10.923 ( 2.955 1.706 -1.044) 3.569 11.074 ( 0.923 0.533 -0.666) 1.257 13.557 ( -0.856 -0.494 0.196) 1.007 13.589 ( -0.634 -0.366 -0.821) 1.100 13.607 ( -1.686 -0.973 0.116) 1.950 13.617 ( -0.344 -0.199 0.990) 1.066 17.407 ( -0.339 -0.196 0.956) 1.033 17.439 ( -1.899 -1.097 -0.471) 2.243 17.690 ( -0.692 -0.399 -0.405) 0.895 17.697 ( 0.169 0.098 0.046) 0.201 20.333 ( 0.005 0.003 2.947) 2.947 20.335 ( -0.095 -0.055 2.725) 2.727 20.552 ( 0.491 0.284 -2.417) 2.483 20.563 ( 0.338 0.195 -2.534) 2.564 21.187 ( 2.968 1.714 9.833) 10.413 21.650 ( -0.664 -0.383 -4.454) 4.520 22.271 ( 0.178 0.103 -0.125) 0.240 22.276 ( 0.467 0.270 -0.032) 0.540 27.772 ( 0.771 0.445 0.863) 1.240 27.824 ( 0.198 0.114 -0.275) 0.358 27.859 ( 0.998 0.576 -1.055) 1.562 27.875 ( 1.049 0.605 -0.408) 1.278 32.154 ( 0.000 0.000 0.022) 0.022 32.155 ( -0.009 -0.005 0.006) 0.012 35.561 ( -1.907 -1.101 5.463) 5.890 35.753 ( -1.899 -1.096 11.473) 11.681 36.050 ( -7.268 -4.196 -5.751) 10.174 36.672 ( -4.298 -2.481 -19.066) 19.701 41.759 ( -1.942 -1.121 4.220) 4.779 41.993 ( 1.486 0.858 6.867) 7.078 42.170 ( -8.464 -4.887 -3.892) 10.520 42.928 ( -9.707 -5.604 -30.166) 32.181 44.718 ( 4.061 2.345 2.290) 5.219 44.990 ( 0.639 0.369 -5.991) 6.036 ======================= Grid point 167 (52/65) ======================= q-point: ( 0.38 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -0.000 -10.243 -4.478) 11.180 1.482 ( -0.000 6.011 -3.759) 7.090 1.589 ( -0.000 -7.479 -1.199) 7.574 1.699 ( 0.000 -4.571 0.788) 4.639 1.838 ( 0.000 2.019 4.895) 5.295 1.856 ( 0.000 3.122 3.295) 4.539 2.016 ( -0.000 -8.657 -2.732) 9.078 2.126 ( -0.000 -3.302 -2.703) 4.267 2.226 ( -0.000 8.334 -1.614) 8.489 2.289 ( 0.000 -2.460 2.467) 3.484 2.385 ( 0.000 -5.461 3.120) 6.289 2.444 ( -0.000 0.041 -1.898) 1.899 2.523 ( 0.000 2.593 5.040) 5.668 2.524 ( 0.000 -0.410 1.419) 1.477 2.730 ( 0.000 -6.604 4.000) 7.721 2.815 ( 0.000 -0.004 3.135) 3.135 2.902 ( 0.000 9.641 8.298) 12.721 3.178 ( -0.000 2.258 -4.434) 4.976 3.353 ( -0.000 -6.331 -0.083) 6.332 3.419 ( -0.000 0.314 -2.720) 2.738 3.529 ( 0.000 4.019 1.222) 4.201 3.708 ( -0.000 -7.678 -1.273) 7.783 3.824 ( 0.000 0.287 1.009) 1.049 3.847 ( -0.000 4.268 -2.376) 4.885 3.904 ( -0.000 4.602 -1.236) 4.765 3.955 ( 0.000 7.263 1.077) 7.342 4.112 ( -0.000 -2.131 -2.025) 2.940 4.116 ( -0.000 -0.922 -2.128) 2.319 4.214 ( -0.000 2.428 -1.530) 2.870 4.726 ( 0.000 -2.663 0.274) 2.677 4.774 ( 0.000 3.408 2.502) 4.228 4.943 ( -0.000 -0.047 -4.199) 4.200 5.370 ( 0.000 -2.351 2.949) 3.771 5.377 ( 0.000 -1.062 2.560) 2.772 5.673 ( 0.000 -0.455 1.978) 2.030 6.216 ( -0.000 -1.035 -7.109) 7.184 10.797 ( -0.000 -2.399 -0.139) 2.403 10.849 ( 0.000 3.235 0.101) 3.236 10.993 ( -0.000 -2.528 -1.144) 2.775 11.055 ( -0.000 3.519 -0.864) 3.623 13.583 ( 0.000 -2.071 0.407) 2.111 13.595 ( 0.000 -0.273 0.624) 0.681 13.620 ( 0.000 -0.914 0.319) 0.968 13.655 ( 0.000 2.061 0.268) 2.079 17.390 ( 0.000 0.013 0.695) 0.695 17.515 ( 0.000 -0.985 0.031) 0.986 17.676 ( 0.000 0.614 0.229) 0.655 17.727 ( -0.000 -0.383 -0.183) 0.424 20.285 ( -0.000 -0.127 -0.119) 0.174 20.288 ( -0.000 0.105 -0.092) 0.140 20.579 ( 0.000 -0.302 0.130) 0.329 20.588 ( 0.000 0.545 0.130) 0.560 20.987 ( 0.000 -0.014 0.198) 0.199 21.744 ( -0.000 -0.219 -0.418) 0.472 22.262 ( -0.000 0.128 -0.014) 0.128 22.272 ( -0.000 0.031 -0.222) 0.224 27.756 ( -0.000 -1.272 -0.198) 1.287 27.794 ( -0.000 2.040 -0.160) 2.047 27.857 ( -0.000 0.054 -0.558) 0.560 27.860 ( -0.000 0.399 -0.493) 0.634 32.155 ( -0.000 -0.072 -0.002) 0.072 32.155 ( -0.000 -0.001 -0.005) 0.005 35.522 ( 0.000 -0.848 2.339) 2.488 35.538 ( 0.000 0.524 3.075) 3.119 36.496 ( 0.000 -13.555 1.062) 13.596 36.784 ( 0.000 12.436 0.916) 12.469 41.718 ( 0.000 -0.592 1.933) 2.021 41.746 ( 0.000 1.408 2.229) 2.636 42.830 ( -0.000 -16.442 -0.243) 16.444 43.186 ( 0.000 13.308 -0.261) 13.311 44.541 ( -0.000 3.210 -0.429) 3.239 45.117 ( -0.000 0.093 -1.460) 1.463 ======================= Grid point 169 (53/65) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -7.980 -7.023 1.271) 10.707 1.494 ( 1.575 2.118 -1.160) 2.883 1.516 ( -3.461 -4.789 0.531) 5.932 1.674 ( -2.103 -4.044 0.625) 4.600 1.872 ( 1.368 -0.955 -3.881) 4.225 1.883 ( 1.787 -0.318 -5.145) 5.456 1.936 ( -0.916 -3.938 2.665) 4.842 2.088 ( 0.499 -4.331 2.150) 4.861 2.235 ( -1.563 2.144 -1.676) 3.138 2.300 ( -0.327 1.266 -0.732) 1.498 2.361 ( -3.531 -2.260 -0.426) 4.214 2.405 ( 0.600 -4.882 -1.184) 5.059 2.530 ( -6.025 -2.434 2.905) 7.118 2.599 ( -5.396 1.630 4.541) 7.238 2.744 ( -0.863 -3.279 2.741) 4.360 2.851 ( 2.869 -1.475 1.390) 3.513 3.088 ( 4.637 7.445 5.002) 10.097 3.137 ( 1.330 3.763 -2.655) 4.793 3.337 ( -8.643 -3.720 3.053) 9.892 3.431 ( 0.827 -1.543 4.289) 4.632 3.548 ( -2.872 2.653 3.022) 4.942 3.644 ( -0.587 -6.539 -0.527) 6.587 3.836 ( 0.548 -0.377 0.876) 1.100 3.885 ( 4.012 4.599 0.265) 6.108 3.906 ( -0.943 3.747 -1.031) 3.999 4.036 ( 6.310 3.014 -2.281) 7.356 4.064 ( -1.121 -0.147 -1.453) 1.841 4.130 ( 8.929 4.044 -0.659) 9.824 4.215 ( 2.209 3.116 -1.372) 4.058 4.676 ( -3.501 -5.261 -3.940) 7.446 4.826 ( -3.121 3.927 3.467) 6.097 4.951 ( 8.189 3.246 1.767) 8.984 5.368 ( -2.564 -3.136 0.077) 4.051 5.405 ( 1.395 -2.395 1.438) 3.123 5.694 ( -1.515 -1.464 2.332) 3.143 6.096 ( -2.903 0.638 -5.783) 6.502 10.796 ( 2.299 -2.515 0.303) 3.421 10.872 ( -0.208 3.344 0.693) 3.422 10.956 ( -0.374 -1.522 -1.744) 2.345 11.058 ( 0.397 3.507 -1.488) 3.830 13.575 ( -0.107 -2.736 0.400) 2.768 13.603 ( 0.054 -0.542 0.694) 0.883 13.618 ( -0.276 -0.505 -0.019) 0.576 13.661 ( -1.253 1.785 -0.056) 2.181 17.402 ( -0.131 -0.207 0.896) 0.929 17.501 ( -0.858 -1.272 -0.453) 1.600 17.685 ( 0.249 0.624 0.215) 0.706 17.717 ( -0.307 -0.382 -0.517) 0.712 20.296 ( -0.049 -0.049 1.579) 1.581 20.300 ( 0.031 0.083 1.517) 1.520 20.570 ( 0.145 -0.190 -1.142) 1.167 20.583 ( 0.188 0.431 -1.250) 1.336 21.031 ( 0.116 0.014 5.145) 5.146 21.721 ( -0.263 -0.170 -2.290) 2.311 22.264 ( 0.190 0.170 0.034) 0.258 22.269 ( 0.072 0.104 -0.180) 0.220 27.750 ( -0.116 -0.643 0.368) 0.749 27.808 ( 0.758 1.805 -0.075) 1.959 27.849 ( 0.384 0.091 -0.684) 0.790 27.854 ( 0.323 0.707 -0.760) 1.087 32.154 ( -0.012 -0.085 0.008) 0.087 32.155 ( -0.004 0.005 -0.000) 0.006 35.564 ( -1.804 -1.720 4.557) 5.195 35.620 ( 0.531 -0.334 6.848) 6.876 36.373 ( -5.037 -11.113 -3.796) 12.778 36.822 ( 3.244 8.841 -6.658) 11.533 41.749 ( -1.715 -0.823 3.739) 4.195 41.820 ( 2.411 0.809 4.616) 5.270 42.629 ( -10.417 -12.093 -6.246) 17.140 43.201 ( 8.199 7.922 -12.303) 16.773 44.577 ( 1.701 3.846 1.211) 4.376 45.069 ( 0.148 0.495 -4.708) 4.736 ======================= Grid point 170 (54/65) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -9.149 -3.430 7.683) 12.430 1.420 ( -10.414 -6.872 3.532) 12.967 1.553 ( 3.397 2.593 -0.559) 4.310 1.626 ( -3.191 -2.901 -1.083) 4.446 1.783 ( 2.065 -3.099 -6.509) 7.499 1.808 ( 3.867 -1.033 -4.526) 6.042 1.973 ( 1.529 1.273 1.531) 2.511 2.127 ( -0.502 -4.564 2.791) 5.374 2.143 ( -8.266 -4.851 -0.987) 9.635 2.265 ( -0.355 2.228 -4.079) 4.662 2.345 ( -2.358 -0.684 1.832) 3.063 2.368 ( 1.384 -2.546 -0.891) 3.032 2.456 ( -12.327 -2.374 1.920) 12.699 2.602 ( -4.924 -2.964 3.244) 6.600 2.770 ( -2.569 1.758 2.073) 3.740 2.909 ( 6.717 -2.556 1.144) 7.277 3.160 ( 2.513 4.879 0.115) 5.489 3.214 ( -4.947 -0.627 1.890) 5.333 3.233 ( -4.714 1.657 0.620) 5.035 3.459 ( 0.286 -10.498 0.221) 10.504 3.625 ( 2.166 -0.435 4.064) 4.626 3.666 ( 1.564 2.267 5.486) 6.138 3.834 ( -0.435 -2.340 -0.978) 2.574 3.902 ( -2.324 2.938 1.004) 3.878 3.952 ( 1.044 5.500 0.421) 5.614 4.045 ( 1.645 0.691 -1.264) 2.186 4.085 ( 5.114 2.896 2.438) 6.363 4.229 ( 10.234 3.836 -4.238) 11.722 4.257 ( 5.896 4.659 -0.940) 7.574 4.521 ( -3.603 -0.117 -6.824) 7.718 4.905 ( -0.483 1.795 6.182) 6.456 5.108 ( 7.041 1.089 4.191) 8.266 5.297 ( -3.513 -3.199 -2.864) 5.548 5.417 ( 2.619 -3.087 -0.983) 4.166 5.735 ( 1.856 -0.824 5.308) 5.684 5.982 ( -6.440 2.922 -4.262) 8.257 10.820 ( 3.785 -2.338 0.674) 4.500 10.889 ( -0.899 0.421 -0.779) 1.262 10.927 ( -0.453 2.712 -0.323) 2.768 11.054 ( 0.920 2.430 -1.767) 3.142 13.566 ( -0.172 -2.403 0.470) 2.454 13.600 ( -0.678 -0.941 -0.442) 1.242 13.619 ( 0.092 -0.327 0.785) 0.855 13.649 ( -2.140 1.106 -0.308) 2.429 17.413 ( -0.294 -0.474 0.996) 1.142 17.473 ( -1.418 -1.216 -0.695) 1.993 17.693 ( 0.232 0.339 0.083) 0.419 17.703 ( -0.527 -0.267 -0.499) 0.773 20.333 ( -0.026 0.044 2.944) 2.944 20.336 ( 0.000 0.053 2.764) 2.765 20.544 ( 0.313 -0.037 -2.303) 2.324 20.557 ( 0.268 0.264 -2.503) 2.531 21.151 ( 1.036 0.306 8.801) 8.867 21.662 ( -0.505 -0.036 -4.503) 4.532 22.268 ( 0.335 0.188 0.007) 0.384 22.268 ( 0.135 0.168 -0.107) 0.241 27.760 ( 0.443 -0.116 0.929) 1.036 27.820 ( 0.237 1.216 -0.168) 1.250 27.842 ( 0.632 0.432 -0.978) 1.242 27.853 ( 1.101 0.847 -0.592) 1.510 32.154 ( 0.004 -0.063 0.024) 0.068 32.155 ( -0.013 0.013 0.001) 0.018 35.614 ( -3.325 -2.465 6.321) 7.555 35.764 ( 0.684 -1.437 10.994) 11.109 36.180 ( -5.639 -8.222 -6.917) 12.135 36.706 ( -0.084 4.277 -14.342) 14.967 41.799 ( -2.235 -1.634 5.542) 6.195 41.944 ( 2.963 -0.847 7.499) 8.107 42.358 ( -9.966 -6.884 -7.670) 14.337 42.994 ( 1.479 2.644 -22.795) 22.996 44.648 ( 2.893 2.899 2.553) 4.826 44.982 ( 0.259 0.899 -6.435) 6.503 ======================= Grid point 171 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -8.463 -2.051 10.344) 13.521 1.362 ( -9.753 -5.865 5.873) 12.807 1.528 ( -0.474 -2.209 -4.003) 4.597 1.592 ( -1.763 2.572 0.363) 3.139 1.706 ( 4.993 -3.718 -4.174) 7.495 1.795 ( 6.475 2.034 -4.455) 8.118 1.999 ( -6.063 1.327 -1.425) 6.368 2.057 ( -1.042 -2.240 4.811) 5.408 2.094 ( -6.952 -6.337 1.160) 9.479 2.198 ( 2.082 1.010 -6.670) 7.060 2.338 ( -11.712 -5.873 7.374) 15.035 2.366 ( 0.681 -1.739 2.417) 3.055 2.423 ( 1.248 4.164 -0.734) 4.408 2.582 ( -3.760 -4.559 2.117) 6.277 2.761 ( -5.196 2.852 -0.446) 5.944 2.962 ( 4.856 -2.421 -0.692) 5.470 3.067 ( -13.367 -5.719 0.845) 14.564 3.242 ( 4.962 5.352 1.339) 7.420 3.302 ( 5.490 4.227 -0.946) 6.993 3.359 ( -1.156 -12.312 -2.654) 12.648 3.692 ( -0.123 -1.094 2.968) 3.165 3.759 ( 2.786 -0.394 -1.125) 3.030 3.826 ( 0.716 3.599 2.344) 4.354 3.907 ( -0.769 -0.927 0.273) 1.236 4.002 ( -2.747 6.675 3.308) 7.940 4.048 ( 1.101 0.194 -0.344) 1.170 4.190 ( 3.315 0.085 -4.741) 5.786 4.241 ( 6.815 4.284 0.845) 8.094 4.343 ( 6.620 4.591 1.926) 8.283 4.436 ( 3.052 4.367 -5.428) 7.606 5.023 ( 0.330 -0.072 7.596) 7.604 5.164 ( -2.089 -2.921 0.625) 3.645 5.188 ( -3.658 -2.498 -4.263) 6.147 5.379 ( 2.398 -4.871 -3.738) 6.591 5.864 ( -9.756 5.105 -3.804) 11.649 5.929 ( 12.798 2.743 8.178) 15.434 10.845 ( -1.197 0.666 -2.357) 2.727 10.861 ( 4.079 -2.563 0.913) 4.903 10.954 ( -1.398 4.041 1.219) 4.447 11.050 ( 1.862 0.875 -1.269) 2.417 13.562 ( -0.320 -1.492 0.574) 1.631 13.577 ( -0.655 -0.784 -0.806) 1.301 13.626 ( -2.258 0.401 -0.345) 2.319 13.633 ( 0.096 -0.689 0.992) 1.212 17.424 ( -0.224 -0.593 1.031) 1.210 17.441 ( -1.566 -0.917 -0.704) 1.946 17.691 ( -0.571 -0.170 -0.136) 0.612 17.696 ( 0.192 0.055 0.005) 0.200 20.385 ( -0.105 -0.042 3.458) 3.460 20.388 ( -0.077 0.145 3.656) 3.660 20.503 ( 0.396 0.075 -3.214) 3.239 20.512 ( 0.300 0.135 -3.426) 3.442 21.324 ( 2.649 0.742 9.664) 10.048 21.566 ( -0.749 0.195 -6.768) 6.812 22.269 ( 0.111 0.186 -0.055) 0.223 22.273 ( 0.412 0.187 -0.045) 0.455 27.782 ( 0.513 0.087 1.019) 1.144 27.820 ( 0.374 0.170 -0.652) 0.771 27.839 ( 0.506 1.299 -0.488) 1.477 27.861 ( 1.211 0.731 -0.428) 1.477 32.154 ( 0.011 -0.030 0.028) 0.043 32.155 ( -0.013 0.010 -0.007) 0.018 35.683 ( -2.851 -2.376 7.858) 8.690 35.962 ( -1.909 -4.092 5.454) 7.080 35.972 ( -2.848 -4.196 1.324) 5.241 36.417 ( -6.344 0.099 -18.387) 19.451 41.855 ( -3.832 -2.763 5.484) 7.238 42.052 ( 0.782 -9.345 1.910) 9.571 42.199 ( -4.271 3.548 3.045) 6.333 42.586 ( -7.651 -0.850 -21.159) 22.516 44.742 ( 3.385 1.894 3.792) 5.425 44.888 ( 0.549 1.262 -6.338) 6.485 ======================= Grid point 177 (56/65) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.000 -3.712 6.058) 7.104 1.498 ( 0.000 4.959 1.344) 5.138 1.557 ( 0.000 -5.013 3.447) 6.084 1.648 ( -0.000 -7.448 -0.180) 7.451 1.744 ( 0.000 -3.356 -8.005) 8.680 1.769 ( 0.000 -2.033 -6.232) 6.555 1.970 ( 0.000 -0.681 1.967) 2.082 2.091 ( 0.000 -3.168 1.032) 3.332 2.248 ( -0.000 0.178 -0.094) 0.201 2.261 ( 0.000 2.187 -4.040) 4.594 2.338 ( 0.000 -3.071 -1.599) 3.462 2.383 ( 0.000 -0.836 0.246) 0.871 2.602 ( 0.000 -3.522 3.615) 5.047 2.722 ( 0.000 -7.194 0.691) 7.227 2.731 ( -0.000 0.638 3.380) 3.439 2.834 ( 0.000 -1.830 1.574) 2.414 3.135 ( 0.000 6.292 -0.281) 6.298 3.160 ( 0.000 7.681 1.241) 7.781 3.442 ( 0.000 -10.593 0.291) 10.597 3.447 ( -0.000 -4.759 4.691) 6.682 3.614 ( -0.000 -2.231 2.866) 3.632 3.641 ( 0.000 1.569 3.511) 3.846 3.844 ( -0.000 -3.970 0.391) 3.990 3.874 ( 0.000 5.154 0.989) 5.248 3.972 ( -0.000 8.374 1.341) 8.481 4.001 ( 0.000 3.407 0.410) 3.432 4.037 ( 0.000 1.430 -2.267) 2.681 4.096 ( 0.000 2.200 -0.207) 2.210 4.199 ( 0.000 4.753 -1.404) 4.956 4.573 ( 0.000 -1.574 -8.061) 8.213 4.936 ( -0.000 1.810 4.480) 4.832 5.000 ( 0.000 3.424 8.411) 9.081 5.355 ( 0.000 -5.841 -1.459) 6.020 5.363 ( -0.000 -2.148 -2.704) 3.453 5.728 ( 0.000 -2.646 2.470) 3.619 6.047 ( 0.000 5.073 -4.300) 6.650 10.781 ( 0.000 -2.526 0.954) 2.700 10.907 ( 0.000 2.874 1.250) 3.135 10.923 ( 0.000 -0.735 -1.757) 1.905 11.045 ( 0.000 3.972 -2.439) 4.661 13.567 ( 0.000 -2.939 0.618) 3.004 13.611 ( 0.000 -0.730 0.728) 1.030 13.614 ( -0.000 -0.597 -0.312) 0.673 13.672 ( 0.000 1.456 -0.502) 1.541 17.416 ( 0.000 -0.567 1.032) 1.177 17.487 ( 0.000 -1.271 -0.789) 1.496 17.690 ( 0.000 0.479 0.121) 0.494 17.708 ( 0.000 -0.249 -0.533) 0.588 20.333 ( 0.000 0.058 2.943) 2.943 20.335 ( -0.000 0.091 2.761) 2.763 20.541 ( 0.000 -0.206 -2.246) 2.256 20.554 ( 0.000 0.325 -2.496) 2.517 21.142 ( -0.000 0.012 8.476) 8.476 21.667 ( 0.000 0.110 -4.514) 4.515 22.265 ( 0.000 0.159 0.033) 0.163 22.267 ( 0.000 0.195 -0.104) 0.221 27.756 ( 0.000 -0.445 0.836) 0.948 27.817 ( 0.000 2.051 0.124) 2.055 27.837 ( 0.000 0.224 -0.666) 0.703 27.841 ( -0.000 0.809 -1.110) 1.374 32.154 ( 0.000 -0.083 0.023) 0.086 32.155 ( -0.000 0.009 0.003) 0.010 35.658 ( 0.000 -3.314 7.283) 8.001 35.746 ( -0.000 -1.321 10.143) 10.229 36.238 ( 0.000 -10.976 -7.581) 13.340 36.703 ( 0.000 7.487 -12.483) 14.556 41.830 ( 0.000 -2.227 5.841) 6.251 41.906 ( 0.000 -0.573 7.827) 7.847 42.474 ( -0.000 -10.289 -10.352) 14.596 42.956 ( 0.000 6.487 -18.498) 19.603 44.619 ( 0.000 3.358 2.563) 4.225 44.979 ( -0.000 1.203 -6.558) 6.667 ======================= Grid point 179 (57/65) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -4.538 -1.033 8.395) 9.599 1.504 ( -5.336 -6.163 -1.456) 8.281 1.574 ( -1.809 1.088 3.770) 4.321 1.614 ( -0.873 -4.789 -0.312) 4.878 1.630 ( 3.370 -1.092 -5.583) 6.612 1.684 ( 3.042 -0.018 -4.466) 5.404 2.000 ( 0.525 1.284 2.380) 2.754 2.085 ( 4.881 -5.906 -1.426) 7.793 2.188 ( -6.562 -2.958 -0.374) 7.207 2.205 ( -2.271 1.127 -4.452) 5.124 2.339 ( 3.113 -0.264 0.705) 3.203 2.387 ( -1.268 3.120 0.255) 3.377 2.595 ( -7.683 -4.902 2.815) 9.538 2.626 ( -4.430 -6.949 -0.667) 8.268 2.816 ( 9.462 -4.539 0.335) 10.500 2.866 ( -4.013 2.298 3.141) 5.590 3.183 ( 0.967 6.658 0.911) 6.789 3.212 ( 3.360 5.947 -1.360) 6.964 3.340 ( 1.382 -16.124 -3.072) 16.472 3.373 ( -15.023 -6.324 1.667) 16.385 3.679 ( 0.690 -1.238 4.030) 4.272 3.733 ( 3.200 0.458 3.573) 4.818 3.819 ( 0.225 -3.145 0.004) 3.153 3.924 ( -1.592 5.114 -1.106) 5.469 3.995 ( 3.090 2.291 1.330) 4.070 4.048 ( 0.819 3.070 -0.107) 3.179 4.080 ( 2.656 4.677 1.829) 5.680 4.127 ( 4.675 4.559 -1.011) 6.607 4.243 ( 3.143 5.938 1.657) 6.920 4.438 ( -1.490 4.297 -7.643) 8.894 5.028 ( -0.610 -0.494 6.984) 7.028 5.162 ( 1.210 -0.238 7.114) 7.220 5.253 ( -3.358 -2.490 -4.175) 5.908 5.321 ( 3.532 -3.818 -4.036) 6.583 5.771 ( 3.764 -2.972 4.078) 6.295 6.000 ( -3.939 8.285 -4.190) 10.085 10.798 ( 1.902 -2.102 1.469) 3.192 10.882 ( -2.256 0.718 -1.635) 2.877 10.952 ( 1.665 2.033 1.489) 3.020 11.026 ( 0.297 3.321 -2.508) 4.172 13.564 ( -0.024 -2.260 0.804) 2.398 13.596 ( -1.088 -0.903 -0.582) 1.529 13.623 ( 0.762 -0.937 0.688) 1.390 13.662 ( -1.128 0.732 -0.792) 1.560 17.428 ( -0.147 -0.972 1.022) 1.418 17.464 ( -0.667 -0.990 -0.921) 1.507 17.693 ( 0.096 0.085 -0.001) 0.128 17.699 ( -0.241 -0.048 -0.309) 0.395 20.387 ( -0.045 0.080 3.500) 3.501 20.388 ( 0.003 0.188 3.696) 3.701 20.497 ( 0.150 -0.110 -3.100) 3.106 20.508 ( 0.136 0.157 -3.417) 3.424 21.293 ( 0.714 -0.011 9.658) 9.684 21.577 ( -0.342 0.643 -6.744) 6.784 22.267 ( 0.174 0.161 0.005) 0.237 22.268 ( 0.043 0.277 -0.017) 0.281 27.773 ( 0.337 -0.072 1.238) 1.285 27.819 ( -0.468 0.711 -0.997) 1.311 27.834 ( 0.142 1.263 -0.013) 1.271 27.837 ( 1.208 1.102 -0.589) 1.738 32.154 ( 0.006 -0.048 0.033) 0.058 32.155 ( -0.008 0.009 -0.005) 0.013 35.750 ( -3.135 -4.457 8.583) 10.166 35.937 ( 2.112 -2.950 13.769) 14.239 36.036 ( -1.983 -8.075 -9.199) 12.400 36.491 ( -1.792 3.542 -16.588) 17.057 41.908 ( -1.457 -4.648 7.131) 8.636 42.050 ( -0.274 -4.714 9.293) 10.424 42.252 ( -1.430 -3.697 -7.736) 8.693 42.664 ( -1.403 3.781 -20.340) 20.735 44.695 ( 1.373 2.200 4.131) 4.878 44.881 ( 0.143 2.009 -6.567) 6.869 ======================= Grid point 180 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 1.255 -6.729 -6.617) 9.520 1.375 ( -6.455 -2.278 6.617) 9.520 1.551 ( 5.112 -8.561 -2.908) 10.387 1.551 ( -9.970 0.146 2.908) 10.387 1.672 ( 6.412 1.978 -3.073) 7.381 1.672 ( -1.493 6.542 3.073) 7.381 2.074 ( 1.147 -2.836 -2.730) 4.100 2.074 ( -3.030 -0.424 2.730) 4.100 2.110 ( -3.951 -0.555 -3.936) 5.605 2.110 ( 1.495 -3.699 3.936) 5.605 2.389 ( 0.231 2.318 -1.848) 2.973 2.389 ( 1.892 1.358 1.848) 2.973 2.534 ( 1.164 -9.875 -4.096) 10.754 2.534 ( -9.134 -3.929 4.096) 10.754 2.865 ( 7.238 -4.585 -1.444) 8.689 2.865 ( -7.590 3.976 1.444) 8.689 3.201 ( 2.214 -13.727 -2.764) 14.176 3.201 ( -12.995 -4.946 2.764) 14.176 3.273 ( 4.590 2.451 -1.815) 5.511 3.273 ( -0.172 5.200 1.815) 5.511 3.724 ( -2.113 -0.852 -2.309) 3.244 3.724 ( 0.318 -2.256 2.309) 3.244 3.889 ( -1.056 3.444 -3.986) 5.372 3.889 ( 3.510 0.807 3.986) 5.372 4.049 ( 0.520 1.662 -1.394) 2.231 4.049 ( 1.179 1.281 1.394) 2.231 4.172 ( 6.243 2.934 -1.994) 7.180 4.172 ( -0.580 6.874 1.994) 7.180 4.368 ( 1.236 7.073 -4.754) 8.611 4.368 ( 5.507 4.607 4.754) 8.611 5.122 ( -2.513 -2.047 -5.394) 6.293 5.122 ( -0.516 -3.200 5.394) 6.293 5.247 ( 1.607 -4.322 -5.258) 6.994 5.247 ( -4.547 -0.769 5.258) 6.994 5.919 ( -7.594 9.869 -5.370) 13.561 5.919 ( 12.344 -1.642 5.370) 13.561 10.837 ( -2.707 1.694 -1.695) 3.616 10.837 ( 2.821 -1.498 1.695) 3.616 11.008 ( 1.339 1.664 -2.166) 3.042 11.008 ( 0.772 1.992 2.166) 3.042 13.568 ( -1.198 -0.754 -0.894) 1.674 13.568 ( -0.054 -1.414 0.894) 1.674 13.637 ( -1.627 0.133 -0.799) 1.817 13.637 ( 0.929 -1.342 0.799) 1.817 17.436 ( -0.996 -0.665 -0.904) 1.500 17.436 ( -0.078 -1.195 0.904) 1.500 17.694 ( -0.004 -0.125 -0.041) 0.132 17.694 ( -0.107 -0.066 0.041) 0.132 20.442 ( 0.075 -0.104 -2.244) 2.248 20.442 ( -0.127 0.013 2.244) 2.248 20.453 ( 0.213 0.196 -2.499) 2.516 20.453 ( 0.063 0.282 2.499) 2.516 21.453 ( -0.831 1.272 -8.605) 8.738 21.453 ( 1.517 -0.084 8.605) 8.738 22.270 ( 0.269 0.165 -0.018) 0.316 22.270 ( 0.009 0.315 0.018) 0.316 27.799 ( -0.097 0.389 -1.378) 1.435 27.799 ( 0.386 0.110 1.378) 1.435 27.847 ( 1.231 0.911 -0.357) 1.572 27.847 ( 0.173 1.521 0.357) 1.572 32.155 ( -0.021 0.002 -0.029) 0.036 32.155 ( 0.012 -0.017 0.029) 0.036 35.831 ( -2.275 -5.288 -8.851) 10.559 35.831 ( -3.442 -4.615 8.851) 10.559 36.191 ( -5.213 0.383 -17.032) 17.816 36.191 ( 2.939 -4.323 17.032) 17.816 41.969 ( -3.818 -6.455 -5.873) 9.526 41.969 ( -3.681 -6.534 5.873) 9.526 42.359 ( -3.758 2.984 -14.373) 15.152 42.359 ( 4.463 -1.762 14.373) 15.152 44.799 ( 0.154 2.520 -5.380) 5.943 44.799 ( 2.105 1.393 5.380) 5.943 ======================= Grid point 188 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -0.000 -7.429 -6.934) 10.162 1.482 ( 0.000 -0.588 4.668) 4.705 1.501 ( -0.000 -9.156 -3.907) 9.954 1.568 ( -0.000 -0.033 -1.818) 1.819 1.683 ( 0.000 1.610 2.936) 3.348 1.696 ( 0.000 5.741 3.721) 6.842 1.993 ( -0.000 -5.770 -0.806) 5.826 2.062 ( 0.000 0.482 4.931) 4.954 2.146 ( -0.000 0.374 -4.707) 4.722 2.194 ( -0.000 -6.779 -0.319) 6.787 2.349 ( 0.000 4.819 1.170) 4.960 2.404 ( -0.000 1.807 -1.103) 2.117 2.521 ( -0.000 -10.847 -5.026) 11.955 2.687 ( -0.000 -6.501 -2.527) 6.975 2.713 ( 0.000 -4.012 2.874) 4.935 2.946 ( 0.000 1.926 2.408) 3.084 3.167 ( -0.000 -13.390 -2.112) 13.555 3.221 ( -0.000 3.521 -2.603) 4.378 3.238 ( 0.000 7.222 1.442) 7.365 3.434 ( 0.000 -9.842 1.470) 9.951 3.730 ( 0.000 -1.702 0.483) 1.770 3.736 ( 0.000 4.295 1.613) 4.588 3.789 ( -0.000 -2.141 -0.170) 2.148 3.939 ( -0.000 0.788 -1.916) 2.071 4.028 ( -0.000 0.928 -0.362) 0.996 4.048 ( -0.000 1.557 -1.741) 2.335 4.070 ( 0.000 4.242 4.129) 5.920 4.191 ( 0.000 9.043 2.290) 9.328 4.315 ( 0.000 5.486 4.572) 7.141 4.363 ( -0.000 8.141 -6.420) 10.368 5.126 ( 0.000 -2.767 6.047) 6.650 5.159 ( -0.000 -0.709 -8.225) 8.256 5.197 ( -0.000 -6.155 -0.337) 6.164 5.324 ( 0.000 2.370 5.851) 6.313 5.785 ( 0.000 -5.214 3.819) 6.463 5.995 ( -0.000 11.157 -5.790) 12.570 10.808 ( 0.000 -1.453 2.099) 2.553 10.886 ( -0.000 2.253 -0.807) 2.393 10.947 ( -0.000 -0.027 -1.081) 1.081 11.025 ( 0.000 3.668 -0.034) 3.668 13.568 ( 0.000 -1.611 0.856) 1.824 13.588 ( -0.000 -1.117 -0.541) 1.241 13.620 ( 0.000 -1.365 0.450) 1.438 13.654 ( -0.000 0.139 -1.058) 1.067 17.437 ( 0.000 -1.500 0.914) 1.757 17.446 ( -0.000 -0.692 -1.046) 1.254 17.692 ( -0.000 -0.302 -0.012) 0.302 17.697 ( -0.000 0.146 -0.142) 0.204 20.440 ( -0.000 -0.197 -1.415) 1.429 20.448 ( -0.000 0.038 -2.299) 2.300 20.448 ( 0.000 0.293 1.541) 1.569 20.452 ( 0.000 0.290 2.301) 2.319 21.439 ( 0.000 -0.327 8.834) 8.840 21.462 ( -0.000 1.711 -8.559) 8.728 22.267 ( 0.000 0.173 0.019) 0.174 22.270 ( 0.000 0.385 0.046) 0.387 27.788 ( 0.000 -0.039 0.479) 0.481 27.817 ( -0.000 1.404 -0.322) 1.441 27.822 ( -0.000 0.411 -0.305) 0.512 27.847 ( 0.000 1.627 0.311) 1.657 32.155 ( 0.000 -0.024 0.025) 0.034 32.155 ( -0.000 0.003 -0.015) 0.016 35.853 ( -0.000 -6.052 -8.807) 10.685 35.882 ( 0.000 -6.196 8.511) 10.527 36.141 ( 0.000 -4.808 14.903) 15.660 36.245 ( -0.000 1.168 -15.567) 15.611 41.954 ( 0.000 -9.212 0.592) 9.231 42.122 ( -0.000 -0.957 -2.405) 2.588 42.215 ( 0.000 -7.493 8.735) 11.508 42.428 ( -0.000 4.101 -8.914) 9.812 44.778 ( 0.000 1.567 5.653) 5.866 44.797 ( -0.000 3.198 -5.459) 6.327 ======================= Grid point 241 (60/65) ======================= q-point: ( 0.38 -0.62 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 0.000 -0.000 -1.210) 1.210 1.343 ( -0.000 0.000 -1.210) 1.210 1.602 ( -0.000 0.000 -0.531) 0.531 1.751 ( 0.000 -0.000 1.084) 1.084 1.849 ( -0.000 0.000 -2.219) 2.219 1.849 ( -0.000 0.000 -2.219) 2.219 2.068 ( -0.000 0.000 -2.931) 2.931 2.132 ( 0.000 -0.000 1.096) 1.096 2.132 ( 0.000 -0.000 1.096) 1.096 2.285 ( -0.000 0.000 -2.909) 2.909 2.437 ( -0.000 0.000 -0.843) 0.843 2.437 ( -0.000 0.000 -0.843) 0.843 2.595 ( 0.000 0.000 5.779) 5.779 2.595 ( 0.000 -0.000 5.779) 5.779 2.842 ( 0.000 0.000 1.798) 1.798 2.842 ( -0.000 -0.000 1.798) 1.798 2.962 ( 0.000 -0.000 6.568) 6.568 3.085 ( -0.000 0.000 -4.540) 4.540 3.431 ( 0.000 -0.000 4.854) 4.854 3.431 ( 0.000 -0.000 4.854) 4.854 3.559 ( 0.000 -0.000 4.136) 4.136 3.762 ( -0.000 0.000 -0.034) 0.034 3.776 ( -0.000 0.000 -1.630) 1.630 3.776 ( -0.000 0.000 -1.630) 1.630 3.913 ( 0.000 0.000 0.777) 0.777 3.913 ( -0.000 0.000 0.777) 0.777 4.088 ( -0.000 -0.000 -2.279) 2.279 4.088 ( -0.000 -0.000 -2.279) 2.279 4.166 ( -0.000 0.000 -2.259) 2.259 4.808 ( 0.000 0.000 5.439) 5.439 4.808 ( 0.000 -0.000 5.439) 5.439 4.813 ( -0.000 0.000 -10.213) 10.213 5.414 ( 0.000 -0.000 0.807) 0.807 5.414 ( 0.000 -0.000 0.807) 0.807 5.716 ( 0.000 -0.000 2.655) 2.655 6.105 ( -0.000 0.000 -6.991) 6.991 10.824 ( 0.000 0.000 0.534) 0.534 10.824 ( -0.000 -0.000 0.534) 0.534 10.999 ( 0.000 0.000 -1.722) 1.722 10.999 ( -0.000 0.000 -1.722) 1.722 13.605 ( 0.000 -0.000 0.603) 0.603 13.605 ( 0.000 -0.000 0.603) 0.603 13.637 ( 0.000 0.000 0.046) 0.046 13.637 ( -0.000 -0.000 0.046) 0.046 17.404 ( 0.000 -0.000 1.030) 1.030 17.516 ( -0.000 0.000 -0.529) 0.529 17.678 ( 0.000 -0.000 0.340) 0.340 17.723 ( -0.000 0.000 -0.578) 0.578 20.298 ( 0.000 -0.000 1.527) 1.527 20.298 ( 0.000 -0.000 1.527) 1.527 20.575 ( -0.000 -0.000 -1.166) 1.166 20.575 ( -0.000 -0.000 -1.166) 1.166 21.030 ( 0.000 -0.000 5.029) 5.029 21.724 ( -0.000 0.000 -2.363) 2.363 22.262 ( 0.000 -0.000 0.041) 0.041 22.268 ( -0.000 0.000 -0.212) 0.212 27.772 ( 0.000 0.000 0.123) 0.123 27.772 ( -0.000 -0.000 0.123) 0.123 27.846 ( -0.000 0.000 -0.792) 0.792 27.846 ( -0.000 0.000 -0.792) 0.792 32.155 ( -0.000 0.000 -0.003) 0.003 32.155 ( -0.000 0.000 -0.002) 0.002 35.604 ( 0.000 0.000 6.171) 6.171 35.604 ( 0.000 0.000 6.171) 6.171 36.612 ( 0.000 0.000 -4.876) 4.876 36.612 ( -0.000 0.000 -4.876) 4.876 41.782 ( 0.000 0.000 4.532) 4.532 41.782 ( 0.000 0.000 4.532) 4.532 42.940 ( -0.000 0.000 -9.021) 9.021 42.940 ( -0.000 -0.000 -9.021) 9.021 44.533 ( 0.000 -0.000 1.647) 1.647 45.063 ( -0.000 0.000 -4.894) 4.894 ======================= Grid point 244 (61/65) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -7.529 -4.347 4.436) 9.760 1.439 ( 6.531 3.771 1.160) 7.630 1.587 ( -5.112 -2.952 2.554) 6.432 1.718 ( -4.534 -2.618 -1.696) 5.504 1.787 ( 1.836 1.060 -6.236) 6.586 1.791 ( 1.190 0.687 -5.322) 5.497 1.988 ( -3.533 -2.040 -0.507) 4.112 2.177 ( 0.061 0.035 3.074) 3.075 2.178 ( 2.198 1.269 0.496) 2.586 2.233 ( 1.758 1.015 -4.568) 4.999 2.366 ( -4.536 -2.619 -2.510) 5.808 2.416 ( -0.563 -0.325 -1.690) 1.811 2.636 ( -6.690 -3.863 4.846) 9.120 2.694 ( -2.667 -1.540 6.035) 6.775 2.806 ( -4.564 -2.635 0.695) 5.316 2.880 ( 1.830 1.057 0.978) 2.328 3.058 ( 3.882 2.241 -1.864) 4.855 3.083 ( 6.415 3.704 2.054) 7.687 3.460 ( -11.611 -6.704 5.033) 14.321 3.548 ( 0.020 0.012 7.427) 7.427 3.601 ( -0.888 -0.513 4.717) 4.827 3.705 ( -5.150 -2.974 0.742) 5.993 3.824 ( 7.007 4.045 1.451) 8.220 3.841 ( 4.399 2.540 0.412) 5.096 3.897 ( -0.836 -0.483 0.394) 1.043 3.966 ( 5.704 3.293 -1.069) 6.672 4.035 ( 0.050 0.029 -1.924) 1.925 4.078 ( 3.581 2.067 -2.062) 4.620 4.154 ( 3.541 2.044 -1.839) 4.483 4.598 ( -3.935 -2.272 -11.123) 12.016 4.898 ( -1.092 -0.630 7.858) 7.958 4.980 ( 6.636 3.831 7.227) 10.533 5.373 ( -3.162 -1.825 -2.814) 4.609 5.419 ( 1.156 0.667 -1.626) 2.104 5.753 ( -1.015 -0.586 3.027) 3.246 5.999 ( -0.739 -0.426 -5.611) 5.675 10.823 ( -0.152 -0.088 0.859) 0.876 10.861 ( 1.633 0.943 1.414) 2.357 10.938 ( -2.039 -1.177 -2.356) 3.331 11.001 ( 2.654 1.532 -2.036) 3.679 13.602 ( -1.238 -0.715 0.427) 1.492 13.619 ( 0.201 0.116 0.743) 0.778 13.623 ( -0.961 -0.555 -0.234) 1.135 13.647 ( 0.282 0.163 -0.144) 0.356 17.421 ( -0.226 -0.130 1.191) 1.219 17.499 ( -0.785 -0.453 -0.926) 1.296 17.685 ( 0.266 0.153 0.307) 0.434 17.711 ( -0.263 -0.152 -0.628) 0.698 20.333 ( -0.040 -0.023 2.873) 2.873 20.334 ( 0.073 0.042 2.787) 2.788 20.544 ( -0.105 -0.061 -2.305) 2.308 20.550 ( 0.307 0.177 -2.404) 2.430 21.142 ( 0.209 0.121 8.464) 8.468 21.667 ( -0.139 -0.080 -4.660) 4.663 22.263 ( 0.147 0.085 0.036) 0.173 22.265 ( 0.088 0.051 -0.135) 0.169 27.765 ( -0.617 -0.356 0.688) 0.990 27.794 ( 1.373 0.793 0.225) 1.602 27.833 ( 0.210 0.121 -1.067) 1.095 27.836 ( 0.520 0.300 -0.803) 1.002 32.155 ( -0.026 -0.015 0.003) 0.030 32.155 ( -0.002 -0.001 0.001) 0.003 35.689 ( -3.622 -2.091 8.211) 9.215 35.755 ( 1.699 0.981 10.217) 10.403 36.374 ( -9.362 -5.405 -8.447) 13.719 36.597 ( 6.974 4.026 -11.188) 13.784 41.849 ( -2.584 -1.492 6.981) 7.591 41.909 ( 2.438 1.408 8.070) 8.547 42.595 ( -12.322 -7.114 -11.985) 18.603 42.871 ( 8.914 5.146 -17.630) 20.415 44.587 ( 1.912 1.104 3.353) 4.015 44.969 ( 0.384 0.221 -6.837) 6.851 ======================= Grid point 245 (62/65) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -6.256 -3.612 8.975) 11.521 1.526 ( 1.904 1.099 2.242) 3.140 1.550 ( -7.641 -4.412 3.176) 9.378 1.599 ( -2.663 -1.538 -6.323) 7.032 1.716 ( 2.928 1.691 -5.510) 6.465 1.728 ( -0.547 -0.316 -2.981) 3.047 1.987 ( 0.867 0.500 1.805) 2.064 2.146 ( 2.064 1.192 -6.873) 7.275 2.164 ( -6.030 -3.482 0.130) 6.965 2.234 ( -3.138 -1.812 2.993) 4.700 2.310 ( 2.581 1.490 -1.085) 3.172 2.386 ( -0.090 -0.052 -0.727) 0.734 2.583 ( -11.349 -6.552 4.210) 13.764 2.713 ( -6.198 -3.578 3.970) 8.184 2.772 ( -2.219 -1.281 -0.313) 2.581 2.929 ( 3.493 2.017 0.045) 4.034 3.111 ( 5.555 3.207 0.633) 6.446 3.175 ( 6.771 3.909 -0.780) 7.857 3.333 ( -15.771 -9.105 2.722) 18.413 3.561 ( -7.547 -4.357 -0.197) 8.717 3.685 ( 2.999 1.731 2.384) 4.204 3.713 ( -1.338 -0.773 4.474) 4.733 3.830 ( -2.007 -1.159 -1.681) 2.862 3.913 ( 1.149 0.663 -0.022) 1.326 3.937 ( 2.660 1.536 4.946) 5.822 4.016 ( 3.607 2.082 -0.368) 4.181 4.092 ( 7.491 4.325 1.791) 8.833 4.097 ( 7.251 4.186 -5.346) 9.934 4.207 ( 5.998 3.463 1.526) 7.092 4.394 ( -0.982 -0.567 -8.954) 9.026 5.025 ( -0.673 -0.389 9.082) 9.115 5.162 ( 3.252 1.878 5.563) 6.712 5.259 ( -3.570 -2.061 -5.483) 6.860 5.389 ( 1.784 1.030 -4.540) 4.986 5.818 ( 2.753 1.589 5.098) 6.008 5.899 ( -2.617 -1.511 -4.552) 5.464 10.843 ( 0.548 0.317 0.592) 0.867 10.876 ( -1.216 -0.702 -2.198) 2.608 10.909 ( 1.267 0.731 2.136) 2.589 11.004 ( 2.904 1.676 -1.875) 3.842 13.591 ( -1.368 -0.790 0.295) 1.607 13.602 ( -1.302 -0.752 -0.501) 1.585 13.634 ( 0.086 0.050 0.761) 0.768 13.641 ( -0.548 -0.316 -0.168) 0.655 17.436 ( -0.526 -0.303 1.187) 1.333 17.470 ( -1.234 -0.712 -1.034) 1.760 17.692 ( 0.214 0.123 0.181) 0.306 17.698 ( -0.335 -0.193 -0.363) 0.530 20.386 ( 0.001 0.000 3.457) 3.457 20.386 ( 0.044 0.025 3.682) 3.683 20.499 ( 0.082 0.048 -3.173) 3.174 20.507 ( 0.281 0.162 -3.357) 3.372 21.297 ( 0.848 0.490 9.710) 9.759 21.570 ( -0.221 -0.127 -6.993) 6.997 22.266 ( 0.153 0.089 -0.051) 0.184 22.266 ( 0.272 0.157 -0.008) 0.314 27.777 ( 0.110 0.064 1.118) 1.125 27.811 ( 0.768 0.444 0.209) 0.911 27.818 ( 0.517 0.298 -1.280) 1.412 27.836 ( 1.265 0.731 -0.547) 1.560 32.155 ( -0.010 -0.006 -0.001) 0.012 32.155 ( -0.013 -0.008 0.011) 0.019 35.772 ( -5.407 -3.122 9.243) 11.154 35.972 ( 1.549 0.894 14.094) 14.207 36.118 ( -7.548 -4.358 -9.760) 13.085 36.430 ( 1.373 0.793 -15.841) 15.920 41.935 ( -4.048 -2.337 8.604) 9.792 42.103 ( 2.176 1.256 12.178) 12.435 42.276 ( -8.379 -4.838 -10.538) 14.306 42.617 ( 1.378 0.796 -20.794) 20.855 44.681 ( 2.704 1.561 4.570) 5.535 44.865 ( 0.939 0.542 -6.884) 6.969 ======================= Grid point 253 (63/65) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 -4.066 7.093) 8.175 1.478 ( 0.000 4.907 4.183) 6.447 1.634 ( 0.000 -1.860 -7.007) 7.250 1.661 ( -0.000 -2.976 2.266) 3.741 1.663 ( 0.000 0.159 -6.278) 6.280 1.731 ( 0.000 -4.792 -1.397) 4.992 1.988 ( 0.000 -0.108 0.554) 0.564 2.115 ( 0.000 -0.738 -5.381) 5.432 2.195 ( 0.000 -1.776 2.118) 2.764 2.264 ( 0.000 2.716 3.488) 4.421 2.328 ( 0.000 -2.417 -3.417) 4.186 2.372 ( 0.000 0.111 -2.779) 2.781 2.719 ( 0.000 -6.236 3.896) 7.353 2.796 ( 0.000 -0.761 3.646) 3.725 2.801 ( 0.000 -6.426 -0.558) 6.450 2.866 ( 0.000 -0.394 0.380) 0.548 3.057 ( 0.000 7.145 0.308) 7.152 3.084 ( 0.000 5.916 -0.913) 5.986 3.582 ( 0.000 -12.001 1.390) 12.081 3.598 ( 0.000 -8.769 4.474) 9.845 3.685 ( -0.000 -3.574 1.430) 3.849 3.701 ( 0.000 0.983 4.616) 4.719 3.856 ( -0.000 5.150 2.754) 5.841 3.877 ( 0.000 3.497 -1.060) 3.654 3.897 ( 0.000 4.870 2.834) 5.635 3.968 ( 0.000 4.727 0.968) 4.825 3.979 ( -0.000 -0.096 -3.179) 3.180 4.042 ( 0.000 3.865 -2.771) 4.756 4.147 ( 0.000 3.169 2.373) 3.959 4.415 ( 0.000 0.168 -11.754) 11.755 5.044 ( -0.000 -1.281 8.867) 8.959 5.106 ( 0.000 3.774 9.566) 10.283 5.313 ( 0.000 -2.048 -6.212) 6.541 5.347 ( -0.000 -0.867 -4.923) 4.999 5.799 ( 0.000 -1.458 3.121) 3.445 5.929 ( 0.000 2.248 -4.556) 5.080 10.831 ( 0.000 -2.789 1.613) 3.222 10.896 ( 0.000 3.444 1.824) 3.897 10.904 ( 0.000 -1.712 -2.187) 2.777 10.965 ( 0.000 3.347 -2.506) 4.181 13.605 ( 0.000 -2.214 0.436) 2.257 13.619 ( 0.000 -1.113 -0.243) 1.139 13.627 ( -0.000 -0.012 0.622) 0.622 13.649 ( 0.000 1.368 -0.436) 1.436 17.441 ( 0.000 -0.439 1.286) 1.359 17.482 ( 0.000 -0.676 -1.183) 1.362 17.690 ( 0.000 0.147 0.291) 0.326 17.702 ( 0.000 -0.118 -0.489) 0.503 20.386 ( -0.000 0.025 3.512) 3.512 20.386 ( 0.000 0.080 3.626) 3.627 20.499 ( 0.000 -0.159 -3.167) 3.171 20.503 ( 0.000 0.255 -3.311) 3.321 21.289 ( -0.000 0.088 9.696) 9.697 21.573 ( 0.000 0.111 -7.070) 7.071 22.263 ( 0.000 0.113 0.009) 0.114 22.264 ( 0.000 0.128 -0.048) 0.136 27.777 ( 0.000 -0.640 0.997) 1.185 27.801 ( 0.000 1.604 0.486) 1.676 27.816 ( 0.000 0.249 -1.185) 1.211 27.821 ( -0.000 0.510 -0.795) 0.944 32.155 ( -0.000 -0.029 0.003) 0.030 32.155 ( 0.000 0.003 0.002) 0.004 35.848 ( 0.000 -4.934 10.630) 11.719 35.934 ( -0.000 1.766 12.917) 13.037 36.207 ( 0.000 -10.235 -11.069) 15.075 36.401 ( 0.000 7.553 -14.097) 15.993 41.989 ( 0.000 -3.960 9.978) 10.735 42.062 ( 0.000 1.752 12.084) 12.210 42.388 ( -0.000 -9.409 -13.891) 16.778 42.577 ( 0.000 6.958 -18.358) 19.632 44.654 ( 0.000 1.562 4.959) 5.199 44.855 ( 0.000 0.899 -7.167) 7.223 ======================= Grid point 255 (64/65) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -0.875 -4.189 -8.434) 9.457 1.466 ( -3.190 -2.852 8.434) 9.457 1.587 ( 1.868 2.427 -3.902) 4.960 1.587 ( 1.168 2.831 3.902) 4.960 1.670 ( -0.447 -5.984 -2.224) 6.399 1.670 ( -4.959 -3.379 2.224) 6.399 2.038 ( 1.423 1.213 -4.805) 5.156 2.038 ( 0.338 1.839 4.805) 5.156 2.218 ( -3.577 -3.733 -2.077) 5.572 2.218 ( -1.445 -4.964 2.077) 5.572 2.345 ( 2.472 1.345 -1.995) 3.450 2.345 ( -0.072 2.813 1.995) 3.450 2.698 ( -1.053 -9.672 -1.958) 9.924 2.698 ( -7.849 -5.747 1.958) 9.924 2.860 ( 5.912 -2.791 -1.364) 6.679 2.860 ( -5.373 3.725 1.364) 6.679 3.123 ( 5.097 5.455 -1.399) 7.596 3.123 ( 2.175 7.142 1.399) 7.596 3.486 ( 1.372 -17.574 -2.315) 17.779 3.486 ( -15.906 -7.599 2.315) 17.779 3.746 ( 1.226 -0.070 -1.469) 1.915 3.746 ( -0.674 1.027 1.469) 1.915 3.857 ( 2.919 -2.472 -1.733) 4.199 3.857 ( -3.600 1.292 1.733) 4.199 4.008 ( 1.499 3.286 -2.126) 4.191 4.008 ( 2.096 2.941 2.126) 4.191 4.027 ( 7.466 5.744 -3.313) 9.986 4.027 ( 1.241 9.338 3.313) 9.986 4.265 ( 0.828 3.705 -7.645) 8.535 4.265 ( 2.794 2.569 7.645) 8.535 5.168 ( -1.944 -1.549 -7.989) 8.366 5.168 ( -0.370 -2.458 7.989) 8.366 5.265 ( 2.561 0.012 -6.910) 7.370 5.265 ( -1.270 2.224 6.910) 7.370 5.862 ( -2.585 2.803 -4.331) 5.770 5.862 ( 3.720 -0.837 4.331) 5.770 10.851 ( -2.420 -0.362 -1.901) 3.098 10.851 ( 0.897 -2.276 1.901) 3.098 10.954 ( 2.396 2.448 -2.290) 4.121 10.954 ( 0.922 3.299 2.290) 4.121 13.599 ( -1.391 -1.292 -0.519) 1.968 13.599 ( -0.423 -1.850 0.519) 1.968 13.642 ( -0.724 0.658 -0.669) 1.185 13.642 ( 0.932 -0.298 0.669) 1.185 17.456 ( -0.549 -0.702 -1.193) 1.489 17.456 ( -0.333 -0.827 1.193) 1.489 17.695 ( -0.078 0.016 -0.251) 0.264 17.695 ( 0.053 -0.060 0.251) 0.264 20.443 ( 0.008 -0.069 -3.057) 3.058 20.443 ( -0.064 -0.028 3.057) 3.058 20.448 ( 0.151 0.178 -3.263) 3.271 20.448 ( 0.078 0.220 3.263) 3.271 21.444 ( -0.157 0.414 -8.940) 8.951 21.444 ( 0.437 0.071 8.940) 8.951 22.265 ( 0.140 0.153 -0.003) 0.208 22.265 ( 0.062 0.198 0.003) 0.208 27.795 ( -0.201 0.166 -1.260) 1.287 27.795 ( 0.244 -0.091 1.260) 1.287 27.820 ( 1.195 0.852 -0.457) 1.537 27.820 ( 0.140 1.461 0.457) 1.537 32.155 ( -0.015 -0.005 -0.008) 0.018 32.155 ( 0.003 -0.016 0.008) 0.018 35.964 ( -2.567 -7.429 -10.696) 13.273 35.964 ( -5.150 -5.937 10.696) 13.273 36.190 ( -0.949 3.402 -15.513) 15.910 36.190 ( 3.421 0.879 15.513) 15.910 42.113 ( -3.538 -6.476 -10.487) 12.823 42.113 ( -3.839 -6.302 10.487) 12.823 42.324 ( -0.136 3.662 -16.048) 16.462 42.324 ( 3.239 1.713 16.048) 16.462 44.757 ( 0.649 1.743 -6.095) 6.372 44.757 ( 1.185 1.433 6.095) 6.372 ======================= Grid point 333 (65/65) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 0.155 -0.090 -7.456) 7.458 1.531 ( -0.155 0.090 -7.456) 7.458 1.531 ( 0.155 -0.090 7.456) 7.458 1.531 ( -0.155 0.090 7.456) 7.458 1.729 ( 0.000 -0.000 -2.445) 2.445 1.729 ( 0.000 -0.000 2.445) 2.445 2.023 ( -0.000 0.000 -4.299) 4.299 2.023 ( 0.000 -0.000 4.299) 4.299 2.293 ( 0.165 -0.096 -4.287) 4.291 2.293 ( -0.165 0.096 -4.287) 4.291 2.293 ( 0.165 -0.096 4.287) 4.291 2.293 ( -0.165 0.096 4.287) 4.291 2.835 ( 0.192 -0.111 -2.586) 2.596 2.835 ( 0.192 -0.111 2.586) 2.596 2.835 ( -0.192 0.111 -2.586) 2.596 2.835 ( -0.192 0.111 2.586) 2.596 3.024 ( 0.000 -0.000 -1.471) 1.471 3.024 ( 0.000 -0.000 1.471) 1.471 3.724 ( 0.178 -0.103 -2.443) 2.452 3.724 ( 0.178 -0.103 2.443) 2.452 3.724 ( -0.178 0.103 -2.443) 2.452 3.724 ( -0.178 0.103 2.443) 2.452 3.797 ( 0.000 -0.000 -3.407) 3.407 3.797 ( 0.000 -0.000 3.407) 3.407 3.951 ( 0.174 -0.100 -2.798) 2.805 3.951 ( -0.174 0.100 -2.798) 2.805 3.951 ( 0.174 -0.100 2.798) 2.805 3.951 ( -0.174 0.100 2.798) 2.805 4.231 ( 0.000 -0.000 -9.634) 9.634 4.231 ( 0.000 -0.000 9.634) 9.634 5.218 ( 0.152 -0.087 -8.695) 8.697 5.218 ( -0.152 0.087 -8.695) 8.697 5.218 ( 0.152 -0.087 8.695) 8.697 5.218 ( -0.152 0.087 8.695) 8.697 5.857 ( 0.000 -0.000 -3.463) 3.463 5.857 ( 0.000 -0.000 3.463) 3.463 10.893 ( 0.148 -0.086 -2.194) 2.200 10.893 ( -0.148 0.086 -2.194) 2.200 10.893 ( 0.148 -0.086 2.194) 2.200 10.893 ( -0.148 0.086 2.194) 2.200 13.629 ( 0.061 -0.035 -0.352) 0.359 13.629 ( 0.061 -0.035 0.352) 0.359 13.629 ( -0.061 0.035 -0.352) 0.359 13.629 ( -0.061 0.035 0.352) 0.359 17.465 ( 0.000 -0.000 -1.348) 1.348 17.465 ( 0.000 -0.000 1.348) 1.348 17.695 ( 0.000 -0.000 -0.403) 0.403 17.695 ( 0.000 -0.000 0.403) 0.403 20.445 ( 0.005 -0.003 -3.681) 3.681 20.445 ( -0.005 0.003 -3.681) 3.681 20.445 ( 0.005 -0.003 3.681) 3.681 20.445 ( -0.005 0.003 3.681) 3.681 21.441 ( 0.000 -0.000 -9.048) 9.048 21.441 ( 0.000 -0.000 9.048) 9.048 22.263 ( 0.000 -0.000 -0.004) 0.004 22.263 ( 0.000 -0.000 0.004) 0.004 27.800 ( 0.035 -0.020 -0.942) 0.943 27.800 ( -0.035 0.020 -0.942) 0.943 27.800 ( 0.035 -0.020 0.942) 0.943 27.800 ( -0.035 0.020 0.942) 0.943 32.155 ( 0.000 -0.000 -0.004) 0.004 32.155 ( 0.000 -0.000 0.004) 0.004 36.103 ( 0.333 -0.192 -13.144) 13.150 36.103 ( -0.333 0.192 -13.144) 13.150 36.103 ( 0.333 -0.192 13.144) 13.150 36.103 ( -0.333 0.192 13.144) 13.150 42.239 ( 0.298 -0.172 -14.560) 14.564 42.239 ( -0.298 0.172 -14.560) 14.564 42.239 ( 0.298 -0.172 14.560) 14.564 42.239 ( -0.298 0.172 14.560) 14.564 44.739 ( 0.000 -0.000 -6.505) 6.505 44.739 ( 0.000 -0.000 6.505) 6.505 =================== 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 3/36864 10.0 143.041 143.041 97.252 0.000 -0.000 -0.000 3/36864 20.0 22.292 22.292 15.790 0.000 -0.000 -0.000 3/36864 30.0 9.510 9.510 6.659 0.000 -0.000 -0.000 3/36864 40.0 5.689 5.689 3.932 0.000 -0.000 -0.000 3/36864 50.0 4.010 4.010 2.745 0.000 -0.000 -0.000 3/36864 60.0 3.098 3.098 2.107 0.000 -0.000 -0.000 3/36864 70.0 2.531 2.531 1.715 0.000 -0.000 -0.000 3/36864 80.0 2.146 2.146 1.450 0.000 -0.000 -0.000 3/36864 90.0 1.867 1.867 1.260 0.000 -0.000 -0.000 3/36864 100.0 1.655 1.655 1.115 0.000 -0.000 -0.000 3/36864 110.0 1.488 1.488 1.002 0.000 -0.000 -0.000 3/36864 120.0 1.353 1.353 0.910 0.000 -0.000 -0.000 3/36864 130.0 1.241 1.241 0.835 0.000 -0.000 -0.000 3/36864 140.0 1.147 1.147 0.772 0.000 -0.000 -0.000 3/36864 150.0 1.066 1.066 0.718 0.000 -0.000 -0.000 3/36864 160.0 0.997 0.997 0.671 0.000 -0.000 -0.000 3/36864 170.0 0.936 0.936 0.631 0.000 -0.000 -0.000 3/36864 180.0 0.883 0.883 0.596 0.000 -0.000 -0.000 3/36864 190.0 0.835 0.835 0.565 0.000 -0.000 -0.000 3/36864 200.0 0.793 0.793 0.537 0.000 -0.000 -0.000 3/36864 210.0 0.754 0.754 0.512 0.000 -0.000 -0.000 3/36864 220.0 0.720 0.720 0.490 0.000 -0.000 -0.000 3/36864 230.0 0.688 0.688 0.470 0.000 -0.000 -0.000 3/36864 240.0 0.659 0.659 0.452 0.000 -0.000 -0.000 3/36864 250.0 0.633 0.633 0.435 0.000 -0.000 -0.000 3/36864 260.0 0.609 0.609 0.420 0.000 -0.000 -0.000 3/36864 270.0 0.587 0.587 0.406 0.000 -0.000 -0.000 3/36864 280.0 0.566 0.566 0.394 0.000 -0.000 -0.000 3/36864 290.0 0.547 0.547 0.382 0.000 -0.000 -0.000 3/36864 300.0 0.529 0.529 0.372 0.000 -0.000 -0.000 3/36864 310.0 0.512 0.512 0.362 0.000 -0.000 -0.000 3/36864 320.0 0.496 0.496 0.353 0.000 -0.000 -0.000 3/36864 330.0 0.482 0.482 0.344 0.000 -0.000 -0.000 3/36864 340.0 0.468 0.468 0.337 0.000 -0.000 -0.000 3/36864 350.0 0.455 0.455 0.329 0.000 -0.000 -0.000 3/36864 360.0 0.443 0.443 0.323 0.000 -0.000 -0.000 3/36864 370.0 0.432 0.432 0.316 0.000 -0.000 -0.000 3/36864 380.0 0.421 0.421 0.311 0.000 -0.000 -0.000 3/36864 390.0 0.411 0.411 0.305 0.000 -0.000 -0.000 3/36864 400.0 0.401 0.401 0.300 0.000 -0.000 -0.000 3/36864 410.0 0.392 0.392 0.295 0.000 -0.000 -0.000 3/36864 420.0 0.383 0.383 0.291 0.000 -0.000 -0.000 3/36864 430.0 0.375 0.375 0.286 0.000 -0.000 -0.000 3/36864 440.0 0.367 0.367 0.282 0.000 -0.000 -0.000 3/36864 450.0 0.359 0.359 0.278 0.000 -0.000 -0.000 3/36864 460.0 0.352 0.352 0.275 0.000 -0.000 -0.000 3/36864 470.0 0.345 0.345 0.271 0.000 -0.000 -0.000 3/36864 480.0 0.338 0.338 0.268 0.000 -0.000 -0.000 3/36864 490.0 0.332 0.332 0.265 0.000 -0.000 -0.000 3/36864 500.0 0.326 0.326 0.262 0.000 -0.000 -0.000 3/36864 510.0 0.320 0.320 0.259 0.000 -0.000 -0.000 3/36864 520.0 0.315 0.315 0.257 0.000 -0.000 -0.000 3/36864 530.0 0.309 0.309 0.254 0.000 -0.000 -0.000 3/36864 540.0 0.304 0.304 0.252 0.000 -0.000 -0.000 3/36864 550.0 0.299 0.299 0.249 0.000 -0.000 -0.000 3/36864 560.0 0.294 0.294 0.247 0.000 -0.000 -0.000 3/36864 570.0 0.290 0.290 0.245 0.000 -0.000 -0.000 3/36864 580.0 0.285 0.285 0.243 0.000 -0.000 -0.000 3/36864 590.0 0.281 0.281 0.240 0.000 -0.000 -0.000 3/36864 600.0 0.277 0.277 0.238 0.000 -0.000 -0.000 3/36864 610.0 0.273 0.273 0.237 0.000 -0.000 -0.000 3/36864 620.0 0.269 0.269 0.235 0.000 -0.000 -0.000 3/36864 630.0 0.265 0.265 0.233 0.000 -0.000 -0.000 3/36864 640.0 0.261 0.261 0.231 0.000 -0.000 -0.000 3/36864 650.0 0.258 0.258 0.229 0.000 -0.000 -0.000 3/36864 660.0 0.254 0.254 0.228 0.000 -0.000 -0.000 3/36864 670.0 0.251 0.251 0.226 0.000 -0.000 -0.000 3/36864 680.0 0.248 0.248 0.225 0.000 -0.000 -0.000 3/36864 690.0 0.245 0.245 0.223 0.000 -0.000 -0.000 3/36864 700.0 0.241 0.241 0.222 0.000 -0.000 -0.000 3/36864 710.0 0.238 0.238 0.220 0.000 -0.000 -0.000 3/36864 720.0 0.236 0.236 0.219 0.000 -0.000 -0.000 3/36864 730.0 0.233 0.233 0.217 0.000 -0.000 -0.000 3/36864 740.0 0.230 0.230 0.216 0.000 -0.000 -0.000 3/36864 750.0 0.227 0.227 0.215 0.000 -0.000 -0.000 3/36864 760.0 0.225 0.225 0.213 0.000 -0.000 -0.000 3/36864 770.0 0.222 0.222 0.212 0.000 -0.000 -0.000 3/36864 780.0 0.220 0.220 0.211 0.000 -0.000 -0.000 3/36864 790.0 0.217 0.217 0.209 0.000 -0.000 -0.000 3/36864 800.0 0.215 0.215 0.208 0.000 -0.000 -0.000 3/36864 810.0 0.213 0.213 0.207 0.000 -0.000 -0.000 3/36864 820.0 0.210 0.210 0.206 0.000 -0.000 -0.000 3/36864 830.0 0.208 0.208 0.205 0.000 -0.000 -0.000 3/36864 840.0 0.206 0.206 0.204 0.000 -0.000 -0.000 3/36864 850.0 0.204 0.204 0.202 0.000 -0.000 -0.000 3/36864 860.0 0.202 0.202 0.201 0.000 -0.000 -0.000 3/36864 870.0 0.200 0.200 0.200 0.000 -0.000 -0.000 3/36864 880.0 0.198 0.198 0.199 0.000 -0.000 -0.000 3/36864 890.0 0.196 0.196 0.198 0.000 -0.000 -0.000 3/36864 900.0 0.194 0.194 0.197 0.000 -0.000 -0.000 3/36864 910.0 0.192 0.192 0.196 0.000 -0.000 -0.000 3/36864 920.0 0.191 0.191 0.195 0.000 -0.000 -0.000 3/36864 930.0 0.189 0.189 0.194 0.000 -0.000 -0.000 3/36864 940.0 0.187 0.187 0.193 0.000 -0.000 -0.000 3/36864 950.0 0.185 0.185 0.192 0.000 -0.000 -0.000 3/36864 960.0 0.184 0.184 0.191 0.000 -0.000 -0.000 3/36864 970.0 0.182 0.182 0.190 0.000 -0.000 -0.000 3/36864 980.0 0.180 0.180 0.189 0.000 -0.000 -0.000 3/36864 990.0 0.179 0.179 0.188 0.000 -0.000 -0.000 3/36864 1000.0 0.177 0.177 0.187 0.000 -0.000 -0.000 3/36864 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:12:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|