----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:55:04]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.612175750000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.561764630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.329567220000005 Atomic positions (fractional): *1 Na 0.09496203427966 0.78944798996119 0.94337989424340 22.990 2 Na 0.09496203427966 0.21055201003881 0.44337989424341 22.990 3 Na 0.40503796572034 0.28944798996119 0.94337989424340 22.990 4 Na 0.40503796572034 0.71055201003881 0.44337989424341 22.990 5 Na 0.59496203427966 0.28944798996119 0.55662010575660 22.990 6 Na 0.59496203427966 0.71055201003881 0.05662010575659 22.990 7 Na 0.90503796572034 0.78944798996119 0.55662010575660 22.990 8 Na 0.90503796572034 0.21055201003881 0.05662010575659 22.990 *9 Ti 0.10283600680892 0.29090445946872 0.64821280089371 47.867 10 Ti 0.10283600680892 0.70909554053128 0.14821280089371 47.867 11 Ti 0.39716399319108 0.79090445946872 0.64821280089371 47.867 12 Ti 0.39716399319108 0.20909554053129 0.14821280089371 47.867 13 Ti 0.60283600680892 0.20909554053129 0.35178719910629 47.867 14 Ti 0.60283600680892 0.79090445946872 0.85178719910629 47.867 15 Ti 0.89716399319108 0.29090445946872 0.85178719910629 47.867 16 Ti 0.89716399319108 0.70909554053128 0.35178719910629 47.867 *17 O 0.00000000000000 0.23253579641382 0.75000000000000 15.999 18 O 0.00000000000000 0.76746420358618 0.25000000000000 15.999 *19 O 0.06832434325667 0.20802774378195 0.92807679345637 15.999 20 O 0.06832434325667 0.79197225621805 0.42807679345637 15.999 *21 O 0.16344050355467 0.61290778645370 0.63203630103380 15.999 22 O 0.16344050355467 0.38709221354630 0.13203630103380 15.999 23 O 0.33655949644533 0.11290778645370 0.63203630103380 15.999 24 O 0.33655949644533 0.88709221354630 0.13203630103380 15.999 25 O 0.43167565674333 0.70802774378195 0.92807679345637 15.999 26 O 0.43167565674333 0.29197225621805 0.42807679345637 15.999 27 O 0.50000000000000 0.73253579641382 0.75000000000000 15.999 28 O 0.50000000000000 0.26746420358618 0.25000000000000 15.999 29 O 0.56832434325667 0.70802774378195 0.57192320654363 15.999 30 O 0.56832434325667 0.29197225621805 0.07192320654363 15.999 31 O 0.66344050355467 0.11290778645370 0.86796369896620 15.999 32 O 0.66344050355467 0.88709221354630 0.36796369896620 15.999 33 O 0.83655949644533 0.61290778645370 0.86796369896620 15.999 34 O 0.83655949644533 0.38709221354630 0.36796369896620 15.999 35 O 0.93167565674333 0.20802774378195 0.57192320654363 15.999 36 O 0.93167565674333 0.79197225621805 0.07192320654363 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.612175750000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.561764630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.329567220000005 Atomic positions (fractional): *1 Na 0.09496203427966 0.78944798996119 0.94337989424340 22.990 > 1 2 Na 0.09496203427966 0.21055201003881 0.44337989424341 22.990 > 2 3 Na 0.40503796572034 0.28944798996119 0.94337989424340 22.990 > 3 4 Na 0.40503796572034 0.71055201003881 0.44337989424341 22.990 > 4 5 Na 0.59496203427966 0.28944798996119 0.55662010575660 22.990 > 5 6 Na 0.59496203427966 0.71055201003881 0.05662010575659 22.990 > 6 7 Na 0.90503796572034 0.78944798996119 0.55662010575660 22.990 > 7 8 Na 0.90503796572034 0.21055201003881 0.05662010575659 22.990 > 8 *9 Ti 0.10283600680892 0.29090445946872 0.64821280089371 47.867 > 9 10 Ti 0.10283600680892 0.70909554053128 0.14821280089371 47.867 > 10 11 Ti 0.39716399319108 0.79090445946872 0.64821280089371 47.867 > 11 12 Ti 0.39716399319108 0.20909554053129 0.14821280089371 47.867 > 12 13 Ti 0.60283600680892 0.20909554053129 0.35178719910629 47.867 > 13 14 Ti 0.60283600680892 0.79090445946872 0.85178719910629 47.867 > 14 15 Ti 0.89716399319108 0.29090445946872 0.85178719910629 47.867 > 15 16 Ti 0.89716399319108 0.70909554053128 0.35178719910629 47.867 > 16 *17 O 0.00000000000000 0.23253579641382 0.75000000000000 15.999 > 17 18 O 0.00000000000000 0.76746420358618 0.25000000000000 15.999 > 18 *19 O 0.06832434325667 0.20802774378195 0.92807679345637 15.999 > 19 20 O 0.06832434325667 0.79197225621805 0.42807679345637 15.999 > 20 *21 O 0.16344050355467 0.61290778645370 0.63203630103380 15.999 > 21 22 O 0.16344050355467 0.38709221354630 0.13203630103380 15.999 > 22 23 O 0.33655949644533 0.11290778645370 0.63203630103380 15.999 > 23 24 O 0.33655949644533 0.88709221354630 0.13203630103380 15.999 > 24 25 O 0.43167565674333 0.70802774378195 0.92807679345637 15.999 > 25 26 O 0.43167565674333 0.29197225621805 0.42807679345637 15.999 > 26 27 O 0.50000000000000 0.73253579641382 0.75000000000000 15.999 > 27 28 O 0.50000000000000 0.26746420358618 0.25000000000000 15.999 > 28 29 O 0.56832434325667 0.70802774378195 0.57192320654363 15.999 > 29 30 O 0.56832434325667 0.29197225621805 0.07192320654363 15.999 > 30 31 O 0.66344050355467 0.11290778645370 0.86796369896620 15.999 > 31 32 O 0.66344050355467 0.88709221354630 0.36796369896620 15.999 > 32 33 O 0.83655949644533 0.61290778645370 0.86796369896620 15.999 > 33 34 O 0.83655949644533 0.38709221354630 0.36796369896620 15.999 > 34 35 O 0.93167565674333 0.20802774378195 0.57192320654363 15.999 > 35 36 O 0.93167565674333 0.79197225621805 0.07192320654363 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.224351500000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.123529260000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.329567220000005 Atomic positions (fractional): *1 Na 0.04748101713983 0.39472399498059 0.94337989424340 22.990 > 1 2 Na 0.54748101713983 0.39472399498059 0.94337989424340 22.990 > 1 3 Na 0.04748101713983 0.89472399498059 0.94337989424340 22.990 > 1 4 Na 0.54748101713983 0.89472399498059 0.94337989424340 22.990 > 1 5 Na 0.04748101713983 0.10527600501941 0.44337989424341 22.990 > 2 6 Na 0.54748101713983 0.10527600501941 0.44337989424341 22.990 > 2 7 Na 0.04748101713983 0.60527600501941 0.44337989424341 22.990 > 2 8 Na 0.54748101713983 0.60527600501941 0.44337989424341 22.990 > 2 9 Na 0.20251898286017 0.14472399498059 0.94337989424340 22.990 > 3 10 Na 0.70251898286017 0.14472399498059 0.94337989424340 22.990 > 3 11 Na 0.20251898286017 0.64472399498059 0.94337989424340 22.990 > 3 12 Na 0.70251898286017 0.64472399498059 0.94337989424340 22.990 > 3 13 Na 0.20251898286017 0.35527600501941 0.44337989424341 22.990 > 4 14 Na 0.70251898286017 0.35527600501941 0.44337989424341 22.990 > 4 15 Na 0.20251898286017 0.85527600501941 0.44337989424341 22.990 > 4 16 Na 0.70251898286017 0.85527600501941 0.44337989424341 22.990 > 4 17 Na 0.29748101713983 0.14472399498059 0.55662010575660 22.990 > 5 18 Na 0.79748101713983 0.14472399498059 0.55662010575660 22.990 > 5 19 Na 0.29748101713983 0.64472399498059 0.55662010575660 22.990 > 5 20 Na 0.79748101713983 0.64472399498059 0.55662010575660 22.990 > 5 21 Na 0.29748101713983 0.35527600501941 0.05662010575659 22.990 > 6 22 Na 0.79748101713983 0.35527600501941 0.05662010575659 22.990 > 6 23 Na 0.29748101713983 0.85527600501941 0.05662010575659 22.990 > 6 24 Na 0.79748101713983 0.85527600501941 0.05662010575659 22.990 > 6 25 Na 0.45251898286017 0.39472399498059 0.55662010575660 22.990 > 7 26 Na 0.95251898286017 0.39472399498059 0.55662010575660 22.990 > 7 27 Na 0.45251898286017 0.89472399498059 0.55662010575660 22.990 > 7 28 Na 0.95251898286017 0.89472399498059 0.55662010575660 22.990 > 7 29 Na 0.45251898286017 0.10527600501941 0.05662010575659 22.990 > 8 30 Na 0.95251898286017 0.10527600501941 0.05662010575659 22.990 > 8 31 Na 0.45251898286017 0.60527600501941 0.05662010575659 22.990 > 8 32 Na 0.95251898286017 0.60527600501941 0.05662010575659 22.990 > 8 *33 Ti 0.05141800340446 0.14545222973436 0.64821280089371 47.867 > 9 34 Ti 0.55141800340446 0.14545222973436 0.64821280089371 47.867 > 9 35 Ti 0.05141800340446 0.64545222973436 0.64821280089371 47.867 > 9 36 Ti 0.55141800340446 0.64545222973436 0.64821280089371 47.867 > 9 37 Ti 0.05141800340446 0.35454777026564 0.14821280089371 47.867 > 10 38 Ti 0.55141800340446 0.35454777026564 0.14821280089371 47.867 > 10 39 Ti 0.05141800340446 0.85454777026564 0.14821280089371 47.867 > 10 40 Ti 0.55141800340446 0.85454777026564 0.14821280089371 47.867 > 10 41 Ti 0.19858199659554 0.39545222973436 0.64821280089371 47.867 > 11 42 Ti 0.69858199659554 0.39545222973436 0.64821280089371 47.867 > 11 43 Ti 0.19858199659554 0.89545222973436 0.64821280089371 47.867 > 11 44 Ti 0.69858199659554 0.89545222973436 0.64821280089371 47.867 > 11 45 Ti 0.19858199659554 0.10454777026564 0.14821280089371 47.867 > 12 46 Ti 0.69858199659554 0.10454777026564 0.14821280089371 47.867 > 12 47 Ti 0.19858199659554 0.60454777026564 0.14821280089371 47.867 > 12 48 Ti 0.69858199659554 0.60454777026564 0.14821280089371 47.867 > 12 49 Ti 0.30141800340446 0.10454777026564 0.35178719910629 47.867 > 13 50 Ti 0.80141800340446 0.10454777026564 0.35178719910629 47.867 > 13 51 Ti 0.30141800340446 0.60454777026564 0.35178719910629 47.867 > 13 52 Ti 0.80141800340446 0.60454777026564 0.35178719910629 47.867 > 13 53 Ti 0.30141800340446 0.39545222973436 0.85178719910629 47.867 > 14 54 Ti 0.80141800340446 0.39545222973436 0.85178719910629 47.867 > 14 55 Ti 0.30141800340446 0.89545222973436 0.85178719910629 47.867 > 14 56 Ti 0.80141800340446 0.89545222973436 0.85178719910629 47.867 > 14 57 Ti 0.44858199659554 0.14545222973436 0.85178719910629 47.867 > 15 58 Ti 0.94858199659554 0.14545222973436 0.85178719910629 47.867 > 15 59 Ti 0.44858199659554 0.64545222973436 0.85178719910629 47.867 > 15 60 Ti 0.94858199659554 0.64545222973436 0.85178719910629 47.867 > 15 61 Ti 0.44858199659554 0.35454777026564 0.35178719910629 47.867 > 16 62 Ti 0.94858199659554 0.35454777026564 0.35178719910629 47.867 > 16 63 Ti 0.44858199659554 0.85454777026564 0.35178719910629 47.867 > 16 64 Ti 0.94858199659554 0.85454777026564 0.35178719910629 47.867 > 16 *65 O 0.00000000000000 0.11626789820691 0.75000000000000 15.999 > 17 66 O 0.50000000000000 0.11626789820691 0.75000000000000 15.999 > 17 67 O 0.00000000000000 0.61626789820691 0.75000000000000 15.999 > 17 68 O 0.50000000000000 0.61626789820691 0.75000000000000 15.999 > 17 69 O 0.00000000000000 0.38373210179309 0.25000000000000 15.999 > 18 70 O 0.50000000000000 0.38373210179309 0.25000000000000 15.999 > 18 71 O 0.00000000000000 0.88373210179309 0.25000000000000 15.999 > 18 72 O 0.50000000000000 0.88373210179309 0.25000000000000 15.999 > 18 *73 O 0.03416217162834 0.10401387189098 0.92807679345637 15.999 > 19 74 O 0.53416217162834 0.10401387189098 0.92807679345637 15.999 > 19 75 O 0.03416217162834 0.60401387189098 0.92807679345637 15.999 > 19 76 O 0.53416217162834 0.60401387189098 0.92807679345637 15.999 > 19 77 O 0.03416217162834 0.39598612810902 0.42807679345637 15.999 > 20 78 O 0.53416217162834 0.39598612810902 0.42807679345637 15.999 > 20 79 O 0.03416217162834 0.89598612810902 0.42807679345637 15.999 > 20 80 O 0.53416217162834 0.89598612810902 0.42807679345637 15.999 > 20 *81 O 0.08172025177734 0.30645389322685 0.63203630103380 15.999 > 21 82 O 0.58172025177734 0.30645389322685 0.63203630103380 15.999 > 21 83 O 0.08172025177734 0.80645389322685 0.63203630103380 15.999 > 21 84 O 0.58172025177734 0.80645389322685 0.63203630103380 15.999 > 21 85 O 0.08172025177734 0.19354610677315 0.13203630103380 15.999 > 22 86 O 0.58172025177734 0.19354610677315 0.13203630103380 15.999 > 22 87 O 0.08172025177734 0.69354610677315 0.13203630103380 15.999 > 22 88 O 0.58172025177734 0.69354610677315 0.13203630103380 15.999 > 22 89 O 0.16827974822266 0.05645389322685 0.63203630103380 15.999 > 23 90 O 0.66827974822266 0.05645389322685 0.63203630103380 15.999 > 23 91 O 0.16827974822266 0.55645389322685 0.63203630103380 15.999 > 23 92 O 0.66827974822266 0.55645389322685 0.63203630103380 15.999 > 23 93 O 0.16827974822266 0.44354610677315 0.13203630103380 15.999 > 24 94 O 0.66827974822266 0.44354610677315 0.13203630103380 15.999 > 24 95 O 0.16827974822266 0.94354610677315 0.13203630103380 15.999 > 24 96 O 0.66827974822266 0.94354610677315 0.13203630103380 15.999 > 24 97 O 0.21583782837166 0.35401387189098 0.92807679345637 15.999 > 25 98 O 0.71583782837166 0.35401387189098 0.92807679345637 15.999 > 25 99 O 0.21583782837166 0.85401387189098 0.92807679345637 15.999 > 25 100 O 0.71583782837166 0.85401387189098 0.92807679345637 15.999 > 25 101 O 0.21583782837166 0.14598612810902 0.42807679345637 15.999 > 26 102 O 0.71583782837166 0.14598612810902 0.42807679345637 15.999 > 26 103 O 0.21583782837166 0.64598612810902 0.42807679345637 15.999 > 26 104 O 0.71583782837166 0.64598612810902 0.42807679345637 15.999 > 26 105 O 0.25000000000000 0.36626789820691 0.75000000000000 15.999 > 27 106 O 0.75000000000000 0.36626789820691 0.75000000000000 15.999 > 27 107 O 0.25000000000000 0.86626789820691 0.75000000000000 15.999 > 27 108 O 0.75000000000000 0.86626789820691 0.75000000000000 15.999 > 27 109 O 0.25000000000000 0.13373210179309 0.25000000000000 15.999 > 28 110 O 0.75000000000000 0.13373210179309 0.25000000000000 15.999 > 28 111 O 0.25000000000000 0.63373210179309 0.25000000000000 15.999 > 28 112 O 0.75000000000000 0.63373210179309 0.25000000000000 15.999 > 28 113 O 0.28416217162834 0.35401387189098 0.57192320654363 15.999 > 29 114 O 0.78416217162834 0.35401387189098 0.57192320654363 15.999 > 29 115 O 0.28416217162834 0.85401387189098 0.57192320654363 15.999 > 29 116 O 0.78416217162834 0.85401387189098 0.57192320654363 15.999 > 29 117 O 0.28416217162834 0.14598612810902 0.07192320654363 15.999 > 30 118 O 0.78416217162834 0.14598612810902 0.07192320654363 15.999 > 30 119 O 0.28416217162834 0.64598612810902 0.07192320654363 15.999 > 30 120 O 0.78416217162834 0.64598612810902 0.07192320654363 15.999 > 30 121 O 0.33172025177734 0.05645389322685 0.86796369896620 15.999 > 31 122 O 0.83172025177734 0.05645389322685 0.86796369896620 15.999 > 31 123 O 0.33172025177734 0.55645389322685 0.86796369896620 15.999 > 31 124 O 0.83172025177734 0.55645389322685 0.86796369896620 15.999 > 31 125 O 0.33172025177734 0.44354610677315 0.36796369896620 15.999 > 32 126 O 0.83172025177734 0.44354610677315 0.36796369896620 15.999 > 32 127 O 0.33172025177734 0.94354610677315 0.36796369896620 15.999 > 32 128 O 0.83172025177734 0.94354610677315 0.36796369896620 15.999 > 32 129 O 0.41827974822266 0.30645389322685 0.86796369896620 15.999 > 33 130 O 0.91827974822266 0.30645389322685 0.86796369896620 15.999 > 33 131 O 0.41827974822266 0.80645389322685 0.86796369896620 15.999 > 33 132 O 0.91827974822266 0.80645389322685 0.86796369896620 15.999 > 33 133 O 0.41827974822266 0.19354610677315 0.36796369896620 15.999 > 34 134 O 0.91827974822266 0.19354610677315 0.36796369896620 15.999 > 34 135 O 0.41827974822266 0.69354610677315 0.36796369896620 15.999 > 34 136 O 0.91827974822266 0.69354610677315 0.36796369896620 15.999 > 34 137 O 0.46583782837166 0.10401387189098 0.57192320654363 15.999 > 35 138 O 0.96583782837166 0.10401387189098 0.57192320654363 15.999 > 35 139 O 0.46583782837166 0.60401387189098 0.57192320654363 15.999 > 35 140 O 0.96583782837166 0.60401387189098 0.57192320654363 15.999 > 35 141 O 0.46583782837166 0.39598612810902 0.07192320654363 15.999 > 36 142 O 0.96583782837166 0.39598612810902 0.07192320654363 15.999 > 36 143 O 0.46583782837166 0.89598612810902 0.07192320654363 15.999 > 36 144 O 0.96583782837166 0.89598612810902 0.07192320654363 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9391382 0.0000000 0.0000000 0.0000000 3.1007132 0.0000000 0.0000000 0.0000000 3.1105476 -------------------------- Born effective charges -------------------------- 1 Na 1.1065542 -0.0435814 0.1235672 0.0885189 1.0541529 0.0464669 -0.1213583 -0.0269656 1.2613450 2 Na 1.1065542 0.0435814 0.1235672 -0.0885189 1.0541529 -0.0464669 -0.1213583 0.0269656 1.2613450 3 Na 1.1065542 0.0435814 -0.1235672 -0.0885189 1.0541529 0.0464669 0.1213583 -0.0269656 1.2613450 4 Na 1.1065542 -0.0435814 -0.1235672 0.0885189 1.0541529 -0.0464669 0.1213583 0.0269656 1.2613450 5 Na 1.1065542 -0.0435814 -0.1235672 0.0885189 1.0541529 -0.0464669 0.1213583 0.0269656 1.2613450 6 Na 1.1065542 0.0435814 -0.1235672 -0.0885189 1.0541529 0.0464669 0.1213583 -0.0269656 1.2613450 7 Na 1.1065542 0.0435814 0.1235672 -0.0885189 1.0541529 -0.0464669 -0.1213583 0.0269656 1.2613450 8 Na 1.1065542 -0.0435814 0.1235672 0.0885189 1.0541529 0.0464669 -0.1213583 -0.0269656 1.2613450 9 Ti 3.4795555 0.6016250 -0.6109114 -0.6587131 3.9263094 0.0465791 -0.1057956 -0.0472965 3.7203914 10 Ti 3.4795555 -0.6016250 -0.6109114 0.6587131 3.9263094 -0.0465791 -0.1057956 0.0472965 3.7203914 11 Ti 3.4795555 -0.6016250 0.6109114 0.6587131 3.9263094 0.0465791 0.1057956 -0.0472965 3.7203914 12 Ti 3.4795555 0.6016250 0.6109114 -0.6587131 3.9263094 -0.0465791 0.1057956 0.0472965 3.7203914 13 Ti 3.4795555 -0.6016250 0.6109114 0.6587131 3.9263094 0.0465791 0.1057956 -0.0472965 3.7203914 14 Ti 3.4795555 0.6016250 0.6109114 -0.6587131 3.9263094 -0.0465791 0.1057956 0.0472965 3.7203914 15 Ti 3.4795555 -0.6016250 -0.6109114 0.6587131 3.9263094 -0.0465791 -0.1057956 0.0472965 3.7203914 16 Ti 3.4795555 0.6016250 -0.6109114 -0.6587131 3.9263094 0.0465791 -0.1057956 -0.0472965 3.7203914 17 O -1.4015688 0.0000000 2.0274460 0.0000000 -0.7620022 0.0000000 1.4630162 0.0000000 -4.0020128 18 O -1.4015688 0.0000000 2.0274460 0.0000000 -0.7620022 0.0000000 1.4630162 0.0000000 -4.0020128 19 O -1.8093149 0.3575126 -0.8935913 0.1283637 -1.1410823 0.2027066 -0.9454651 0.4319096 -2.2087050 20 O -1.8093149 -0.3575126 -0.8935913 -0.1283637 -1.1410823 -0.2027066 -0.9454651 -0.4319096 -2.2087050 21 O -2.0760104 -1.5130909 -0.1156006 -1.6149492 -3.4583789 0.0824816 -0.1518476 0.1361227 -0.7720250 22 O -2.0760104 1.5130909 -0.1156006 1.6149492 -3.4583789 -0.0824816 -0.1518476 -0.1361227 -0.7720250 23 O -2.0760104 1.5130909 0.1156006 1.6149492 -3.4583789 0.0824816 0.1518476 0.1361227 -0.7720250 24 O -2.0760104 -1.5130909 0.1156006 -1.6149492 -3.4583789 -0.0824816 0.1518476 -0.1361227 -0.7720250 25 O -1.8093149 -0.3575126 0.8935913 -0.1283637 -1.1410823 0.2027066 0.9454651 0.4319096 -2.2087050 26 O -1.8093149 0.3575126 0.8935913 0.1283637 -1.1410823 -0.2027066 0.9454651 -0.4319096 -2.2087050 27 O -1.4015688 0.0000000 -2.0274460 0.0000000 -0.7620022 0.0000000 -1.4630162 0.0000000 -4.0020128 28 O -1.4015688 0.0000000 -2.0274460 0.0000000 -0.7620022 0.0000000 -1.4630162 0.0000000 -4.0020128 29 O -1.8093149 0.3575126 0.8935913 0.1283637 -1.1410823 -0.2027066 0.9454651 -0.4319096 -2.2087050 30 O -1.8093149 -0.3575126 0.8935913 -0.1283637 -1.1410823 0.2027066 0.9454651 0.4319096 -2.2087050 31 O -2.0760104 -1.5130909 0.1156006 -1.6149492 -3.4583789 -0.0824816 0.1518476 -0.1361227 -0.7720250 32 O -2.0760104 1.5130909 0.1156006 1.6149492 -3.4583789 0.0824816 0.1518476 0.1361227 -0.7720250 33 O -2.0760104 1.5130909 -0.1156006 1.6149492 -3.4583789 -0.0824816 -0.1518476 -0.1361227 -0.7720250 34 O -2.0760104 -1.5130909 -0.1156006 -1.6149492 -3.4583789 0.0824816 -0.1518476 0.1361227 -0.7720250 35 O -1.8093149 -0.3575126 -0.8935913 -0.1283637 -1.1410823 -0.2027066 -0.9454651 -0.4319096 -2.2087050 36 O -1.8093149 0.3575126 -0.8935913 0.1283637 -1.1410823 0.2027066 -0.9454651 0.4319096 -2.2087050 ---------------------------------------------------------------------------- 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: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3053 Number of blocks in projector: 3053 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (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: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (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: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 371 Use standard eigh solver. Tree of FC basis block matrices: - (3053, 3012), data: False |-- (371, 366), data: True |-- (371, 366), data: True |-- (371, 366), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.328 Solver_block: 200 / 560 - Time: 1.081 Solver_block: 300 / 560 - Time: 1.059 Solver_block: 400 / 560 - Time: 1.064 Solver_block: 500 / 560 - Time: 1.058 Solver_block: 560 / 560 - Time: 0.699 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.418 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3053 Number of blocks in projector: 3053 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (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: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (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: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 371 Use standard eigh solver. Tree of FC basis block matrices: - (3053, 3012), data: False |-- (371, 366), data: True |-- (371, 366), data: True |-- (371, 366), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 03:55:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:55:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.612175750000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.561764630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.329567220000005 Atomic positions (fractional): 1 Na 0.09496203427966 0.78944798996119 0.94337989424340 22.990 2 Na 0.09496203427966 0.21055201003881 0.44337989424341 22.990 3 Na 0.40503796572034 0.28944798996119 0.94337989424340 22.990 4 Na 0.40503796572034 0.71055201003881 0.44337989424341 22.990 5 Na 0.59496203427966 0.28944798996119 0.55662010575660 22.990 6 Na 0.59496203427966 0.71055201003881 0.05662010575659 22.990 7 Na 0.90503796572034 0.78944798996119 0.55662010575660 22.990 8 Na 0.90503796572034 0.21055201003881 0.05662010575659 22.990 9 Ti 0.10283600680892 0.29090445946872 0.64821280089371 47.867 10 Ti 0.10283600680892 0.70909554053128 0.14821280089371 47.867 11 Ti 0.39716399319108 0.79090445946872 0.64821280089371 47.867 12 Ti 0.39716399319108 0.20909554053129 0.14821280089371 47.867 13 Ti 0.60283600680892 0.20909554053129 0.35178719910629 47.867 14 Ti 0.60283600680892 0.79090445946872 0.85178719910629 47.867 15 Ti 0.89716399319108 0.29090445946872 0.85178719910629 47.867 16 Ti 0.89716399319108 0.70909554053128 0.35178719910629 47.867 17 O 0.00000000000000 0.23253579641382 0.75000000000000 15.999 18 O 0.00000000000000 0.76746420358618 0.25000000000000 15.999 19 O 0.06832434325667 0.20802774378195 0.92807679345637 15.999 20 O 0.06832434325667 0.79197225621805 0.42807679345637 15.999 21 O 0.16344050355467 0.61290778645370 0.63203630103380 15.999 22 O 0.16344050355467 0.38709221354630 0.13203630103380 15.999 23 O 0.33655949644533 0.11290778645370 0.63203630103380 15.999 24 O 0.33655949644533 0.88709221354630 0.13203630103380 15.999 25 O 0.43167565674333 0.70802774378195 0.92807679345637 15.999 26 O 0.43167565674333 0.29197225621805 0.42807679345637 15.999 27 O 0.50000000000000 0.73253579641382 0.75000000000000 15.999 28 O 0.50000000000000 0.26746420358618 0.25000000000000 15.999 29 O 0.56832434325667 0.70802774378195 0.57192320654363 15.999 30 O 0.56832434325667 0.29197225621805 0.07192320654363 15.999 31 O 0.66344050355467 0.11290778645370 0.86796369896620 15.999 32 O 0.66344050355467 0.88709221354630 0.36796369896620 15.999 33 O 0.83655949644533 0.61290778645370 0.86796369896620 15.999 34 O 0.83655949644533 0.38709221354630 0.36796369896620 15.999 35 O 0.93167565674333 0.20802774378195 0.57192320654363 15.999 36 O 0.93167565674333 0.79197225621805 0.07192320654363 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.224351500000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.123529260000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.329567220000005 Atomic positions (fractional): 1 Na 0.04748101713983 0.39472399498059 0.94337989424340 22.990 > 1 2 Na 0.54748101713983 0.39472399498059 0.94337989424340 22.990 > 1 3 Na 0.04748101713983 0.89472399498059 0.94337989424340 22.990 > 1 4 Na 0.54748101713983 0.89472399498059 0.94337989424340 22.990 > 1 5 Na 0.04748101713983 0.10527600501941 0.44337989424341 22.990 > 5 6 Na 0.54748101713983 0.10527600501941 0.44337989424341 22.990 > 5 7 Na 0.04748101713983 0.60527600501941 0.44337989424341 22.990 > 5 8 Na 0.54748101713983 0.60527600501941 0.44337989424341 22.990 > 5 9 Na 0.20251898286017 0.14472399498059 0.94337989424340 22.990 > 9 10 Na 0.70251898286017 0.14472399498059 0.94337989424340 22.990 > 9 11 Na 0.20251898286017 0.64472399498059 0.94337989424340 22.990 > 9 12 Na 0.70251898286017 0.64472399498059 0.94337989424340 22.990 > 9 13 Na 0.20251898286017 0.35527600501941 0.44337989424341 22.990 > 13 14 Na 0.70251898286017 0.35527600501941 0.44337989424341 22.990 > 13 15 Na 0.20251898286017 0.85527600501941 0.44337989424341 22.990 > 13 16 Na 0.70251898286017 0.85527600501941 0.44337989424341 22.990 > 13 17 Na 0.29748101713983 0.14472399498059 0.55662010575660 22.990 > 17 18 Na 0.79748101713983 0.14472399498059 0.55662010575660 22.990 > 17 19 Na 0.29748101713983 0.64472399498059 0.55662010575660 22.990 > 17 20 Na 0.79748101713983 0.64472399498059 0.55662010575660 22.990 > 17 21 Na 0.29748101713983 0.35527600501941 0.05662010575659 22.990 > 21 22 Na 0.79748101713983 0.35527600501941 0.05662010575659 22.990 > 21 23 Na 0.29748101713983 0.85527600501941 0.05662010575659 22.990 > 21 24 Na 0.79748101713983 0.85527600501941 0.05662010575659 22.990 > 21 25 Na 0.45251898286017 0.39472399498059 0.55662010575660 22.990 > 25 26 Na 0.95251898286017 0.39472399498059 0.55662010575660 22.990 > 25 27 Na 0.45251898286017 0.89472399498059 0.55662010575660 22.990 > 25 28 Na 0.95251898286017 0.89472399498059 0.55662010575660 22.990 > 25 29 Na 0.45251898286017 0.10527600501941 0.05662010575659 22.990 > 29 30 Na 0.95251898286017 0.10527600501941 0.05662010575659 22.990 > 29 31 Na 0.45251898286017 0.60527600501941 0.05662010575659 22.990 > 29 32 Na 0.95251898286017 0.60527600501941 0.05662010575659 22.990 > 29 33 Ti 0.05141800340446 0.14545222973436 0.64821280089371 47.867 > 33 34 Ti 0.55141800340446 0.14545222973436 0.64821280089371 47.867 > 33 35 Ti 0.05141800340446 0.64545222973436 0.64821280089371 47.867 > 33 36 Ti 0.55141800340446 0.64545222973436 0.64821280089371 47.867 > 33 37 Ti 0.05141800340446 0.35454777026564 0.14821280089371 47.867 > 37 38 Ti 0.55141800340446 0.35454777026564 0.14821280089371 47.867 > 37 39 Ti 0.05141800340446 0.85454777026564 0.14821280089371 47.867 > 37 40 Ti 0.55141800340446 0.85454777026564 0.14821280089371 47.867 > 37 41 Ti 0.19858199659554 0.39545222973436 0.64821280089371 47.867 > 41 42 Ti 0.69858199659554 0.39545222973436 0.64821280089371 47.867 > 41 43 Ti 0.19858199659554 0.89545222973436 0.64821280089371 47.867 > 41 44 Ti 0.69858199659554 0.89545222973436 0.64821280089371 47.867 > 41 45 Ti 0.19858199659554 0.10454777026564 0.14821280089371 47.867 > 45 46 Ti 0.69858199659554 0.10454777026564 0.14821280089371 47.867 > 45 47 Ti 0.19858199659554 0.60454777026564 0.14821280089371 47.867 > 45 48 Ti 0.69858199659554 0.60454777026564 0.14821280089371 47.867 > 45 49 Ti 0.30141800340446 0.10454777026564 0.35178719910629 47.867 > 49 50 Ti 0.80141800340446 0.10454777026564 0.35178719910629 47.867 > 49 51 Ti 0.30141800340446 0.60454777026564 0.35178719910629 47.867 > 49 52 Ti 0.80141800340446 0.60454777026564 0.35178719910629 47.867 > 49 53 Ti 0.30141800340446 0.39545222973436 0.85178719910629 47.867 > 53 54 Ti 0.80141800340446 0.39545222973436 0.85178719910629 47.867 > 53 55 Ti 0.30141800340446 0.89545222973436 0.85178719910629 47.867 > 53 56 Ti 0.80141800340446 0.89545222973436 0.85178719910629 47.867 > 53 57 Ti 0.44858199659554 0.14545222973436 0.85178719910629 47.867 > 57 58 Ti 0.94858199659554 0.14545222973436 0.85178719910629 47.867 > 57 59 Ti 0.44858199659554 0.64545222973436 0.85178719910629 47.867 > 57 60 Ti 0.94858199659554 0.64545222973436 0.85178719910629 47.867 > 57 61 Ti 0.44858199659554 0.35454777026564 0.35178719910629 47.867 > 61 62 Ti 0.94858199659554 0.35454777026564 0.35178719910629 47.867 > 61 63 Ti 0.44858199659554 0.85454777026564 0.35178719910629 47.867 > 61 64 Ti 0.94858199659554 0.85454777026564 0.35178719910629 47.867 > 61 65 O 0.00000000000000 0.11626789820691 0.75000000000000 15.999 > 65 66 O 0.50000000000000 0.11626789820691 0.75000000000000 15.999 > 65 67 O 0.00000000000000 0.61626789820691 0.75000000000000 15.999 > 65 68 O 0.50000000000000 0.61626789820691 0.75000000000000 15.999 > 65 69 O 0.00000000000000 0.38373210179309 0.25000000000000 15.999 > 69 70 O 0.50000000000000 0.38373210179309 0.25000000000000 15.999 > 69 71 O 0.00000000000000 0.88373210179309 0.25000000000000 15.999 > 69 72 O 0.50000000000000 0.88373210179309 0.25000000000000 15.999 > 69 73 O 0.03416217162834 0.10401387189098 0.92807679345637 15.999 > 73 74 O 0.53416217162834 0.10401387189098 0.92807679345637 15.999 > 73 75 O 0.03416217162834 0.60401387189098 0.92807679345637 15.999 > 73 76 O 0.53416217162834 0.60401387189098 0.92807679345637 15.999 > 73 77 O 0.03416217162834 0.39598612810902 0.42807679345637 15.999 > 77 78 O 0.53416217162834 0.39598612810902 0.42807679345637 15.999 > 77 79 O 0.03416217162834 0.89598612810902 0.42807679345637 15.999 > 77 80 O 0.53416217162834 0.89598612810902 0.42807679345637 15.999 > 77 81 O 0.08172025177734 0.30645389322685 0.63203630103380 15.999 > 81 82 O 0.58172025177734 0.30645389322685 0.63203630103380 15.999 > 81 83 O 0.08172025177734 0.80645389322685 0.63203630103380 15.999 > 81 84 O 0.58172025177734 0.80645389322685 0.63203630103380 15.999 > 81 85 O 0.08172025177734 0.19354610677315 0.13203630103380 15.999 > 85 86 O 0.58172025177734 0.19354610677315 0.13203630103380 15.999 > 85 87 O 0.08172025177734 0.69354610677315 0.13203630103380 15.999 > 85 88 O 0.58172025177734 0.69354610677315 0.13203630103380 15.999 > 85 89 O 0.16827974822266 0.05645389322685 0.63203630103380 15.999 > 89 90 O 0.66827974822266 0.05645389322685 0.63203630103380 15.999 > 89 91 O 0.16827974822266 0.55645389322685 0.63203630103380 15.999 > 89 92 O 0.66827974822266 0.55645389322685 0.63203630103380 15.999 > 89 93 O 0.16827974822266 0.44354610677315 0.13203630103380 15.999 > 93 94 O 0.66827974822266 0.44354610677315 0.13203630103380 15.999 > 93 95 O 0.16827974822266 0.94354610677315 0.13203630103380 15.999 > 93 96 O 0.66827974822266 0.94354610677315 0.13203630103380 15.999 > 93 97 O 0.21583782837166 0.35401387189098 0.92807679345637 15.999 > 97 98 O 0.71583782837166 0.35401387189098 0.92807679345637 15.999 > 97 99 O 0.21583782837166 0.85401387189098 0.92807679345637 15.999 > 97 100 O 0.71583782837166 0.85401387189098 0.92807679345637 15.999 > 97 101 O 0.21583782837166 0.14598612810902 0.42807679345637 15.999 > 101 102 O 0.71583782837166 0.14598612810902 0.42807679345637 15.999 > 101 103 O 0.21583782837166 0.64598612810902 0.42807679345637 15.999 > 101 104 O 0.71583782837166 0.64598612810902 0.42807679345637 15.999 > 101 105 O 0.25000000000000 0.36626789820691 0.75000000000000 15.999 > 105 106 O 0.75000000000000 0.36626789820691 0.75000000000000 15.999 > 105 107 O 0.25000000000000 0.86626789820691 0.75000000000000 15.999 > 105 108 O 0.75000000000000 0.86626789820691 0.75000000000000 15.999 > 105 109 O 0.25000000000000 0.13373210179309 0.25000000000000 15.999 > 109 110 O 0.75000000000000 0.13373210179309 0.25000000000000 15.999 > 109 111 O 0.25000000000000 0.63373210179309 0.25000000000000 15.999 > 109 112 O 0.75000000000000 0.63373210179309 0.25000000000000 15.999 > 109 113 O 0.28416217162834 0.35401387189098 0.57192320654363 15.999 > 113 114 O 0.78416217162834 0.35401387189098 0.57192320654363 15.999 > 113 115 O 0.28416217162834 0.85401387189098 0.57192320654363 15.999 > 113 116 O 0.78416217162834 0.85401387189098 0.57192320654363 15.999 > 113 117 O 0.28416217162834 0.14598612810902 0.07192320654363 15.999 > 117 118 O 0.78416217162834 0.14598612810902 0.07192320654363 15.999 > 117 119 O 0.28416217162834 0.64598612810902 0.07192320654363 15.999 > 117 120 O 0.78416217162834 0.64598612810902 0.07192320654363 15.999 > 117 121 O 0.33172025177734 0.05645389322685 0.86796369896620 15.999 > 121 122 O 0.83172025177734 0.05645389322685 0.86796369896620 15.999 > 121 123 O 0.33172025177734 0.55645389322685 0.86796369896620 15.999 > 121 124 O 0.83172025177734 0.55645389322685 0.86796369896620 15.999 > 121 125 O 0.33172025177734 0.44354610677315 0.36796369896620 15.999 > 125 126 O 0.83172025177734 0.44354610677315 0.36796369896620 15.999 > 125 127 O 0.33172025177734 0.94354610677315 0.36796369896620 15.999 > 125 128 O 0.83172025177734 0.94354610677315 0.36796369896620 15.999 > 125 129 O 0.41827974822266 0.30645389322685 0.86796369896620 15.999 > 129 130 O 0.91827974822266 0.30645389322685 0.86796369896620 15.999 > 129 131 O 0.41827974822266 0.80645389322685 0.86796369896620 15.999 > 129 132 O 0.91827974822266 0.80645389322685 0.86796369896620 15.999 > 129 133 O 0.41827974822266 0.19354610677315 0.36796369896620 15.999 > 133 134 O 0.91827974822266 0.19354610677315 0.36796369896620 15.999 > 133 135 O 0.41827974822266 0.69354610677315 0.36796369896620 15.999 > 133 136 O 0.91827974822266 0.69354610677315 0.36796369896620 15.999 > 133 137 O 0.46583782837166 0.10401387189098 0.57192320654363 15.999 > 137 138 O 0.96583782837166 0.10401387189098 0.57192320654363 15.999 > 137 139 O 0.46583782837166 0.60401387189098 0.57192320654363 15.999 > 137 140 O 0.96583782837166 0.60401387189098 0.57192320654363 15.999 > 137 141 O 0.46583782837166 0.39598612810902 0.07192320654363 15.999 > 141 142 O 0.96583782837166 0.39598612810902 0.07192320654363 15.999 > 141 143 O 0.46583782837166 0.89598612810902 0.07192320654363 15.999 > 141 144 O 0.96583782837166 0.89598612810902 0.07192320654363 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9391382 0.0000000 0.0000000 0.0000000 3.1007132 0.0000000 0.0000000 0.0000000 3.1105476 -------------------------- Born effective charges -------------------------- 1 Na 1.1065542 -0.0435814 0.1235672 0.0885189 1.0541529 0.0464669 -0.1213583 -0.0269656 1.2613450 2 Na 1.1065542 0.0435814 0.1235672 -0.0885189 1.0541529 -0.0464669 -0.1213583 0.0269656 1.2613450 3 Na 1.1065542 0.0435814 -0.1235672 -0.0885189 1.0541529 0.0464669 0.1213583 -0.0269656 1.2613450 4 Na 1.1065542 -0.0435814 -0.1235672 0.0885189 1.0541529 -0.0464669 0.1213583 0.0269656 1.2613450 5 Na 1.1065542 -0.0435814 -0.1235672 0.0885189 1.0541529 -0.0464669 0.1213583 0.0269656 1.2613450 6 Na 1.1065542 0.0435814 -0.1235672 -0.0885189 1.0541529 0.0464669 0.1213583 -0.0269656 1.2613450 7 Na 1.1065542 0.0435814 0.1235672 -0.0885189 1.0541529 -0.0464669 -0.1213583 0.0269656 1.2613450 8 Na 1.1065542 -0.0435814 0.1235672 0.0885189 1.0541529 0.0464669 -0.1213583 -0.0269656 1.2613450 9 Ti 3.4795555 0.6016250 -0.6109114 -0.6587131 3.9263094 0.0465791 -0.1057956 -0.0472965 3.7203914 10 Ti 3.4795555 -0.6016250 -0.6109114 0.6587131 3.9263094 -0.0465791 -0.1057956 0.0472965 3.7203914 11 Ti 3.4795555 -0.6016250 0.6109114 0.6587131 3.9263094 0.0465791 0.1057956 -0.0472965 3.7203914 12 Ti 3.4795555 0.6016250 0.6109114 -0.6587131 3.9263094 -0.0465791 0.1057956 0.0472965 3.7203914 13 Ti 3.4795555 -0.6016250 0.6109114 0.6587131 3.9263094 0.0465791 0.1057956 -0.0472965 3.7203914 14 Ti 3.4795555 0.6016250 0.6109114 -0.6587131 3.9263094 -0.0465791 0.1057956 0.0472965 3.7203914 15 Ti 3.4795555 -0.6016250 -0.6109114 0.6587131 3.9263094 -0.0465791 -0.1057956 0.0472965 3.7203914 16 Ti 3.4795555 0.6016250 -0.6109114 -0.6587131 3.9263094 0.0465791 -0.1057956 -0.0472965 3.7203914 17 O -1.4015688 0.0000000 2.0274460 0.0000000 -0.7620022 0.0000000 1.4630162 0.0000000 -4.0020128 18 O -1.4015688 0.0000000 2.0274460 0.0000000 -0.7620022 0.0000000 1.4630162 0.0000000 -4.0020128 19 O -1.8093149 0.3575126 -0.8935913 0.1283637 -1.1410823 0.2027066 -0.9454651 0.4319096 -2.2087050 20 O -1.8093149 -0.3575126 -0.8935913 -0.1283637 -1.1410823 -0.2027066 -0.9454651 -0.4319096 -2.2087050 21 O -2.0760104 -1.5130909 -0.1156006 -1.6149492 -3.4583789 0.0824816 -0.1518476 0.1361227 -0.7720250 22 O -2.0760104 1.5130909 -0.1156006 1.6149492 -3.4583789 -0.0824816 -0.1518476 -0.1361227 -0.7720250 23 O -2.0760104 1.5130909 0.1156006 1.6149492 -3.4583789 0.0824816 0.1518476 0.1361227 -0.7720250 24 O -2.0760104 -1.5130909 0.1156006 -1.6149492 -3.4583789 -0.0824816 0.1518476 -0.1361227 -0.7720250 25 O -1.8093149 -0.3575126 0.8935913 -0.1283637 -1.1410823 0.2027066 0.9454651 0.4319096 -2.2087050 26 O -1.8093149 0.3575126 0.8935913 0.1283637 -1.1410823 -0.2027066 0.9454651 -0.4319096 -2.2087050 27 O -1.4015688 0.0000000 -2.0274460 0.0000000 -0.7620022 0.0000000 -1.4630162 0.0000000 -4.0020128 28 O -1.4015688 0.0000000 -2.0274460 0.0000000 -0.7620022 0.0000000 -1.4630162 0.0000000 -4.0020128 29 O -1.8093149 0.3575126 0.8935913 0.1283637 -1.1410823 -0.2027066 0.9454651 -0.4319096 -2.2087050 30 O -1.8093149 -0.3575126 0.8935913 -0.1283637 -1.1410823 0.2027066 0.9454651 0.4319096 -2.2087050 31 O -2.0760104 -1.5130909 0.1156006 -1.6149492 -3.4583789 -0.0824816 0.1518476 -0.1361227 -0.7720250 32 O -2.0760104 1.5130909 0.1156006 1.6149492 -3.4583789 0.0824816 0.1518476 0.1361227 -0.7720250 33 O -2.0760104 1.5130909 -0.1156006 1.6149492 -3.4583789 -0.0824816 -0.1518476 -0.1361227 -0.7720250 34 O -2.0760104 -1.5130909 -0.1156006 -1.6149492 -3.4583789 0.0824816 -0.1518476 0.1361227 -0.7720250 35 O -1.8093149 -0.3575126 -0.8935913 -0.1283637 -1.1410823 -0.2027066 -0.9454651 -0.4319096 -2.2087050 36 O -1.8093149 0.3575126 -0.8935913 0.1283637 -1.1410823 0.2027066 -0.9454651 0.4319096 -2.2087050 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:56:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:56:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.612175750000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.561764630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.329567220000005 Atomic positions (fractional): 1 Na 0.09496203427966 0.78944798996119 0.94337989424340 22.990 2 Na 0.09496203427966 0.21055201003881 0.44337989424341 22.990 3 Na 0.40503796572034 0.28944798996119 0.94337989424340 22.990 4 Na 0.40503796572034 0.71055201003881 0.44337989424341 22.990 5 Na 0.59496203427966 0.28944798996119 0.55662010575660 22.990 6 Na 0.59496203427966 0.71055201003881 0.05662010575659 22.990 7 Na 0.90503796572034 0.78944798996119 0.55662010575660 22.990 8 Na 0.90503796572034 0.21055201003881 0.05662010575659 22.990 9 Ti 0.10283600680892 0.29090445946872 0.64821280089371 47.867 10 Ti 0.10283600680892 0.70909554053128 0.14821280089371 47.867 11 Ti 0.39716399319108 0.79090445946872 0.64821280089371 47.867 12 Ti 0.39716399319108 0.20909554053129 0.14821280089371 47.867 13 Ti 0.60283600680892 0.20909554053129 0.35178719910629 47.867 14 Ti 0.60283600680892 0.79090445946872 0.85178719910629 47.867 15 Ti 0.89716399319108 0.29090445946872 0.85178719910629 47.867 16 Ti 0.89716399319108 0.70909554053128 0.35178719910629 47.867 17 O 0.00000000000000 0.23253579641382 0.75000000000000 15.999 18 O 0.00000000000000 0.76746420358618 0.25000000000000 15.999 19 O 0.06832434325667 0.20802774378195 0.92807679345637 15.999 20 O 0.06832434325667 0.79197225621805 0.42807679345637 15.999 21 O 0.16344050355467 0.61290778645370 0.63203630103380 15.999 22 O 0.16344050355467 0.38709221354630 0.13203630103380 15.999 23 O 0.33655949644533 0.11290778645370 0.63203630103380 15.999 24 O 0.33655949644533 0.88709221354630 0.13203630103380 15.999 25 O 0.43167565674333 0.70802774378195 0.92807679345637 15.999 26 O 0.43167565674333 0.29197225621805 0.42807679345637 15.999 27 O 0.50000000000000 0.73253579641382 0.75000000000000 15.999 28 O 0.50000000000000 0.26746420358618 0.25000000000000 15.999 29 O 0.56832434325667 0.70802774378195 0.57192320654363 15.999 30 O 0.56832434325667 0.29197225621805 0.07192320654363 15.999 31 O 0.66344050355467 0.11290778645370 0.86796369896620 15.999 32 O 0.66344050355467 0.88709221354630 0.36796369896620 15.999 33 O 0.83655949644533 0.61290778645370 0.86796369896620 15.999 34 O 0.83655949644533 0.38709221354630 0.36796369896620 15.999 35 O 0.93167565674333 0.20802774378195 0.57192320654363 15.999 36 O 0.93167565674333 0.79197225621805 0.07192320654363 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.224351500000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.123529260000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.329567220000005 Atomic positions (fractional): 1 Na 0.04748101713983 0.39472399498059 0.94337989424340 22.990 > 1 2 Na 0.54748101713983 0.39472399498059 0.94337989424340 22.990 > 1 3 Na 0.04748101713983 0.89472399498059 0.94337989424340 22.990 > 1 4 Na 0.54748101713983 0.89472399498059 0.94337989424340 22.990 > 1 5 Na 0.04748101713983 0.10527600501941 0.44337989424341 22.990 > 5 6 Na 0.54748101713983 0.10527600501941 0.44337989424341 22.990 > 5 7 Na 0.04748101713983 0.60527600501941 0.44337989424341 22.990 > 5 8 Na 0.54748101713983 0.60527600501941 0.44337989424341 22.990 > 5 9 Na 0.20251898286017 0.14472399498059 0.94337989424340 22.990 > 9 10 Na 0.70251898286017 0.14472399498059 0.94337989424340 22.990 > 9 11 Na 0.20251898286017 0.64472399498059 0.94337989424340 22.990 > 9 12 Na 0.70251898286017 0.64472399498059 0.94337989424340 22.990 > 9 13 Na 0.20251898286017 0.35527600501941 0.44337989424341 22.990 > 13 14 Na 0.70251898286017 0.35527600501941 0.44337989424341 22.990 > 13 15 Na 0.20251898286017 0.85527600501941 0.44337989424341 22.990 > 13 16 Na 0.70251898286017 0.85527600501941 0.44337989424341 22.990 > 13 17 Na 0.29748101713983 0.14472399498059 0.55662010575660 22.990 > 17 18 Na 0.79748101713983 0.14472399498059 0.55662010575660 22.990 > 17 19 Na 0.29748101713983 0.64472399498059 0.55662010575660 22.990 > 17 20 Na 0.79748101713983 0.64472399498059 0.55662010575660 22.990 > 17 21 Na 0.29748101713983 0.35527600501941 0.05662010575659 22.990 > 21 22 Na 0.79748101713983 0.35527600501941 0.05662010575659 22.990 > 21 23 Na 0.29748101713983 0.85527600501941 0.05662010575659 22.990 > 21 24 Na 0.79748101713983 0.85527600501941 0.05662010575659 22.990 > 21 25 Na 0.45251898286017 0.39472399498059 0.55662010575660 22.990 > 25 26 Na 0.95251898286017 0.39472399498059 0.55662010575660 22.990 > 25 27 Na 0.45251898286017 0.89472399498059 0.55662010575660 22.990 > 25 28 Na 0.95251898286017 0.89472399498059 0.55662010575660 22.990 > 25 29 Na 0.45251898286017 0.10527600501941 0.05662010575659 22.990 > 29 30 Na 0.95251898286017 0.10527600501941 0.05662010575659 22.990 > 29 31 Na 0.45251898286017 0.60527600501941 0.05662010575659 22.990 > 29 32 Na 0.95251898286017 0.60527600501941 0.05662010575659 22.990 > 29 33 Ti 0.05141800340446 0.14545222973436 0.64821280089371 47.867 > 33 34 Ti 0.55141800340446 0.14545222973436 0.64821280089371 47.867 > 33 35 Ti 0.05141800340446 0.64545222973436 0.64821280089371 47.867 > 33 36 Ti 0.55141800340446 0.64545222973436 0.64821280089371 47.867 > 33 37 Ti 0.05141800340446 0.35454777026564 0.14821280089371 47.867 > 37 38 Ti 0.55141800340446 0.35454777026564 0.14821280089371 47.867 > 37 39 Ti 0.05141800340446 0.85454777026564 0.14821280089371 47.867 > 37 40 Ti 0.55141800340446 0.85454777026564 0.14821280089371 47.867 > 37 41 Ti 0.19858199659554 0.39545222973436 0.64821280089371 47.867 > 41 42 Ti 0.69858199659554 0.39545222973436 0.64821280089371 47.867 > 41 43 Ti 0.19858199659554 0.89545222973436 0.64821280089371 47.867 > 41 44 Ti 0.69858199659554 0.89545222973436 0.64821280089371 47.867 > 41 45 Ti 0.19858199659554 0.10454777026564 0.14821280089371 47.867 > 45 46 Ti 0.69858199659554 0.10454777026564 0.14821280089371 47.867 > 45 47 Ti 0.19858199659554 0.60454777026564 0.14821280089371 47.867 > 45 48 Ti 0.69858199659554 0.60454777026564 0.14821280089371 47.867 > 45 49 Ti 0.30141800340446 0.10454777026564 0.35178719910629 47.867 > 49 50 Ti 0.80141800340446 0.10454777026564 0.35178719910629 47.867 > 49 51 Ti 0.30141800340446 0.60454777026564 0.35178719910629 47.867 > 49 52 Ti 0.80141800340446 0.60454777026564 0.35178719910629 47.867 > 49 53 Ti 0.30141800340446 0.39545222973436 0.85178719910629 47.867 > 53 54 Ti 0.80141800340446 0.39545222973436 0.85178719910629 47.867 > 53 55 Ti 0.30141800340446 0.89545222973436 0.85178719910629 47.867 > 53 56 Ti 0.80141800340446 0.89545222973436 0.85178719910629 47.867 > 53 57 Ti 0.44858199659554 0.14545222973436 0.85178719910629 47.867 > 57 58 Ti 0.94858199659554 0.14545222973436 0.85178719910629 47.867 > 57 59 Ti 0.44858199659554 0.64545222973436 0.85178719910629 47.867 > 57 60 Ti 0.94858199659554 0.64545222973436 0.85178719910629 47.867 > 57 61 Ti 0.44858199659554 0.35454777026564 0.35178719910629 47.867 > 61 62 Ti 0.94858199659554 0.35454777026564 0.35178719910629 47.867 > 61 63 Ti 0.44858199659554 0.85454777026564 0.35178719910629 47.867 > 61 64 Ti 0.94858199659554 0.85454777026564 0.35178719910629 47.867 > 61 65 O 0.00000000000000 0.11626789820691 0.75000000000000 15.999 > 65 66 O 0.50000000000000 0.11626789820691 0.75000000000000 15.999 > 65 67 O 0.00000000000000 0.61626789820691 0.75000000000000 15.999 > 65 68 O 0.50000000000000 0.61626789820691 0.75000000000000 15.999 > 65 69 O 0.00000000000000 0.38373210179309 0.25000000000000 15.999 > 69 70 O 0.50000000000000 0.38373210179309 0.25000000000000 15.999 > 69 71 O 0.00000000000000 0.88373210179309 0.25000000000000 15.999 > 69 72 O 0.50000000000000 0.88373210179309 0.25000000000000 15.999 > 69 73 O 0.03416217162834 0.10401387189098 0.92807679345637 15.999 > 73 74 O 0.53416217162834 0.10401387189098 0.92807679345637 15.999 > 73 75 O 0.03416217162834 0.60401387189098 0.92807679345637 15.999 > 73 76 O 0.53416217162834 0.60401387189098 0.92807679345637 15.999 > 73 77 O 0.03416217162834 0.39598612810902 0.42807679345637 15.999 > 77 78 O 0.53416217162834 0.39598612810902 0.42807679345637 15.999 > 77 79 O 0.03416217162834 0.89598612810902 0.42807679345637 15.999 > 77 80 O 0.53416217162834 0.89598612810902 0.42807679345637 15.999 > 77 81 O 0.08172025177734 0.30645389322685 0.63203630103380 15.999 > 81 82 O 0.58172025177734 0.30645389322685 0.63203630103380 15.999 > 81 83 O 0.08172025177734 0.80645389322685 0.63203630103380 15.999 > 81 84 O 0.58172025177734 0.80645389322685 0.63203630103380 15.999 > 81 85 O 0.08172025177734 0.19354610677315 0.13203630103380 15.999 > 85 86 O 0.58172025177734 0.19354610677315 0.13203630103380 15.999 > 85 87 O 0.08172025177734 0.69354610677315 0.13203630103380 15.999 > 85 88 O 0.58172025177734 0.69354610677315 0.13203630103380 15.999 > 85 89 O 0.16827974822266 0.05645389322685 0.63203630103380 15.999 > 89 90 O 0.66827974822266 0.05645389322685 0.63203630103380 15.999 > 89 91 O 0.16827974822266 0.55645389322685 0.63203630103380 15.999 > 89 92 O 0.66827974822266 0.55645389322685 0.63203630103380 15.999 > 89 93 O 0.16827974822266 0.44354610677315 0.13203630103380 15.999 > 93 94 O 0.66827974822266 0.44354610677315 0.13203630103380 15.999 > 93 95 O 0.16827974822266 0.94354610677315 0.13203630103380 15.999 > 93 96 O 0.66827974822266 0.94354610677315 0.13203630103380 15.999 > 93 97 O 0.21583782837166 0.35401387189098 0.92807679345637 15.999 > 97 98 O 0.71583782837166 0.35401387189098 0.92807679345637 15.999 > 97 99 O 0.21583782837166 0.85401387189098 0.92807679345637 15.999 > 97 100 O 0.71583782837166 0.85401387189098 0.92807679345637 15.999 > 97 101 O 0.21583782837166 0.14598612810902 0.42807679345637 15.999 > 101 102 O 0.71583782837166 0.14598612810902 0.42807679345637 15.999 > 101 103 O 0.21583782837166 0.64598612810902 0.42807679345637 15.999 > 101 104 O 0.71583782837166 0.64598612810902 0.42807679345637 15.999 > 101 105 O 0.25000000000000 0.36626789820691 0.75000000000000 15.999 > 105 106 O 0.75000000000000 0.36626789820691 0.75000000000000 15.999 > 105 107 O 0.25000000000000 0.86626789820691 0.75000000000000 15.999 > 105 108 O 0.75000000000000 0.86626789820691 0.75000000000000 15.999 > 105 109 O 0.25000000000000 0.13373210179309 0.25000000000000 15.999 > 109 110 O 0.75000000000000 0.13373210179309 0.25000000000000 15.999 > 109 111 O 0.25000000000000 0.63373210179309 0.25000000000000 15.999 > 109 112 O 0.75000000000000 0.63373210179309 0.25000000000000 15.999 > 109 113 O 0.28416217162834 0.35401387189098 0.57192320654363 15.999 > 113 114 O 0.78416217162834 0.35401387189098 0.57192320654363 15.999 > 113 115 O 0.28416217162834 0.85401387189098 0.57192320654363 15.999 > 113 116 O 0.78416217162834 0.85401387189098 0.57192320654363 15.999 > 113 117 O 0.28416217162834 0.14598612810902 0.07192320654363 15.999 > 117 118 O 0.78416217162834 0.14598612810902 0.07192320654363 15.999 > 117 119 O 0.28416217162834 0.64598612810902 0.07192320654363 15.999 > 117 120 O 0.78416217162834 0.64598612810902 0.07192320654363 15.999 > 117 121 O 0.33172025177734 0.05645389322685 0.86796369896620 15.999 > 121 122 O 0.83172025177734 0.05645389322685 0.86796369896620 15.999 > 121 123 O 0.33172025177734 0.55645389322685 0.86796369896620 15.999 > 121 124 O 0.83172025177734 0.55645389322685 0.86796369896620 15.999 > 121 125 O 0.33172025177734 0.44354610677315 0.36796369896620 15.999 > 125 126 O 0.83172025177734 0.44354610677315 0.36796369896620 15.999 > 125 127 O 0.33172025177734 0.94354610677315 0.36796369896620 15.999 > 125 128 O 0.83172025177734 0.94354610677315 0.36796369896620 15.999 > 125 129 O 0.41827974822266 0.30645389322685 0.86796369896620 15.999 > 129 130 O 0.91827974822266 0.30645389322685 0.86796369896620 15.999 > 129 131 O 0.41827974822266 0.80645389322685 0.86796369896620 15.999 > 129 132 O 0.91827974822266 0.80645389322685 0.86796369896620 15.999 > 129 133 O 0.41827974822266 0.19354610677315 0.36796369896620 15.999 > 133 134 O 0.91827974822266 0.19354610677315 0.36796369896620 15.999 > 133 135 O 0.41827974822266 0.69354610677315 0.36796369896620 15.999 > 133 136 O 0.91827974822266 0.69354610677315 0.36796369896620 15.999 > 133 137 O 0.46583782837166 0.10401387189098 0.57192320654363 15.999 > 137 138 O 0.96583782837166 0.10401387189098 0.57192320654363 15.999 > 137 139 O 0.46583782837166 0.60401387189098 0.57192320654363 15.999 > 137 140 O 0.96583782837166 0.60401387189098 0.57192320654363 15.999 > 137 141 O 0.46583782837166 0.39598612810902 0.07192320654363 15.999 > 141 142 O 0.96583782837166 0.39598612810902 0.07192320654363 15.999 > 141 143 O 0.46583782837166 0.89598612810902 0.07192320654363 15.999 > 141 144 O 0.96583782837166 0.89598612810902 0.07192320654363 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9391382 0.0000000 0.0000000 0.0000000 3.1007132 0.0000000 0.0000000 0.0000000 3.1105476 -------------------------- Born effective charges -------------------------- 1 Na 1.1065542 -0.0435814 0.1235672 0.0885189 1.0541529 0.0464669 -0.1213583 -0.0269656 1.2613450 2 Na 1.1065542 0.0435814 0.1235672 -0.0885189 1.0541529 -0.0464669 -0.1213583 0.0269656 1.2613450 3 Na 1.1065542 0.0435814 -0.1235672 -0.0885189 1.0541529 0.0464669 0.1213583 -0.0269656 1.2613450 4 Na 1.1065542 -0.0435814 -0.1235672 0.0885189 1.0541529 -0.0464669 0.1213583 0.0269656 1.2613450 5 Na 1.1065542 -0.0435814 -0.1235672 0.0885189 1.0541529 -0.0464669 0.1213583 0.0269656 1.2613450 6 Na 1.1065542 0.0435814 -0.1235672 -0.0885189 1.0541529 0.0464669 0.1213583 -0.0269656 1.2613450 7 Na 1.1065542 0.0435814 0.1235672 -0.0885189 1.0541529 -0.0464669 -0.1213583 0.0269656 1.2613450 8 Na 1.1065542 -0.0435814 0.1235672 0.0885189 1.0541529 0.0464669 -0.1213583 -0.0269656 1.2613450 9 Ti 3.4795555 0.6016250 -0.6109114 -0.6587131 3.9263094 0.0465791 -0.1057956 -0.0472965 3.7203914 10 Ti 3.4795555 -0.6016250 -0.6109114 0.6587131 3.9263094 -0.0465791 -0.1057956 0.0472965 3.7203914 11 Ti 3.4795555 -0.6016250 0.6109114 0.6587131 3.9263094 0.0465791 0.1057956 -0.0472965 3.7203914 12 Ti 3.4795555 0.6016250 0.6109114 -0.6587131 3.9263094 -0.0465791 0.1057956 0.0472965 3.7203914 13 Ti 3.4795555 -0.6016250 0.6109114 0.6587131 3.9263094 0.0465791 0.1057956 -0.0472965 3.7203914 14 Ti 3.4795555 0.6016250 0.6109114 -0.6587131 3.9263094 -0.0465791 0.1057956 0.0472965 3.7203914 15 Ti 3.4795555 -0.6016250 -0.6109114 0.6587131 3.9263094 -0.0465791 -0.1057956 0.0472965 3.7203914 16 Ti 3.4795555 0.6016250 -0.6109114 -0.6587131 3.9263094 0.0465791 -0.1057956 -0.0472965 3.7203914 17 O -1.4015688 0.0000000 2.0274460 0.0000000 -0.7620022 0.0000000 1.4630162 0.0000000 -4.0020128 18 O -1.4015688 0.0000000 2.0274460 0.0000000 -0.7620022 0.0000000 1.4630162 0.0000000 -4.0020128 19 O -1.8093149 0.3575126 -0.8935913 0.1283637 -1.1410823 0.2027066 -0.9454651 0.4319096 -2.2087050 20 O -1.8093149 -0.3575126 -0.8935913 -0.1283637 -1.1410823 -0.2027066 -0.9454651 -0.4319096 -2.2087050 21 O -2.0760104 -1.5130909 -0.1156006 -1.6149492 -3.4583789 0.0824816 -0.1518476 0.1361227 -0.7720250 22 O -2.0760104 1.5130909 -0.1156006 1.6149492 -3.4583789 -0.0824816 -0.1518476 -0.1361227 -0.7720250 23 O -2.0760104 1.5130909 0.1156006 1.6149492 -3.4583789 0.0824816 0.1518476 0.1361227 -0.7720250 24 O -2.0760104 -1.5130909 0.1156006 -1.6149492 -3.4583789 -0.0824816 0.1518476 -0.1361227 -0.7720250 25 O -1.8093149 -0.3575126 0.8935913 -0.1283637 -1.1410823 0.2027066 0.9454651 0.4319096 -2.2087050 26 O -1.8093149 0.3575126 0.8935913 0.1283637 -1.1410823 -0.2027066 0.9454651 -0.4319096 -2.2087050 27 O -1.4015688 0.0000000 -2.0274460 0.0000000 -0.7620022 0.0000000 -1.4630162 0.0000000 -4.0020128 28 O -1.4015688 0.0000000 -2.0274460 0.0000000 -0.7620022 0.0000000 -1.4630162 0.0000000 -4.0020128 29 O -1.8093149 0.3575126 0.8935913 0.1283637 -1.1410823 -0.2027066 0.9454651 -0.4319096 -2.2087050 30 O -1.8093149 -0.3575126 0.8935913 -0.1283637 -1.1410823 0.2027066 0.9454651 0.4319096 -2.2087050 31 O -2.0760104 -1.5130909 0.1156006 -1.6149492 -3.4583789 -0.0824816 0.1518476 -0.1361227 -0.7720250 32 O -2.0760104 1.5130909 0.1156006 1.6149492 -3.4583789 0.0824816 0.1518476 0.1361227 -0.7720250 33 O -2.0760104 1.5130909 -0.1156006 1.6149492 -3.4583789 -0.0824816 -0.1518476 -0.1361227 -0.7720250 34 O -2.0760104 -1.5130909 -0.1156006 -1.6149492 -3.4583789 0.0824816 -0.1518476 0.1361227 -0.7720250 35 O -1.8093149 -0.3575126 -0.8935913 -0.1283637 -1.1410823 -0.2027066 -0.9454651 -0.4319096 -2.2087050 36 O -1.8093149 0.3575126 -0.8935913 0.1283637 -1.1410823 0.2027066 -0.9454651 0.4319096 -2.2087050 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 9 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 311, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 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 1.144 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.261 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 6.035 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 6.418 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 7.023 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.576 ( 0.000 0.000 0.000) 0.000 7.649 ( 0.000 0.000 0.000) 0.000 7.781 ( 0.000 0.000 0.000) 0.000 7.939 ( 0.000 0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 8.212 ( 0.000 0.000 0.000) 0.000 8.321 ( 0.000 0.000 0.000) 0.000 8.394 ( 0.000 0.000 0.000) 0.000 8.428 ( 0.000 0.000 0.000) 0.000 8.455 ( 0.000 0.000 0.000) 0.000 8.643 ( 0.000 0.000 0.000) 0.000 8.693 ( 0.000 0.000 0.000) 0.000 8.792 ( 0.000 0.000 0.000) 0.000 8.903 ( 0.000 0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 9.528 ( 0.000 0.000 0.000) 0.000 9.539 ( 0.000 0.000 0.000) 0.000 9.556 ( 0.000 0.000 0.000) 0.000 9.607 ( 0.000 0.000 0.000) 0.000 9.812 ( 0.000 0.000 0.000) 0.000 10.035 ( 0.000 0.000 0.000) 0.000 10.121 ( 0.000 0.000 0.000) 0.000 10.386 ( 0.000 0.000 0.000) 0.000 10.392 ( 0.000 0.000 0.000) 0.000 10.464 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 11.782 ( 0.000 0.000 0.000) 0.000 11.918 ( 0.000 0.000 0.000) 0.000 13.903 ( 0.000 0.000 0.000) 0.000 13.933 ( 0.000 0.000 0.000) 0.000 14.419 ( 0.000 0.000 0.000) 0.000 14.615 ( 0.000 0.000 0.000) 0.000 16.713 ( 0.000 0.000 0.000) 0.000 16.845 ( 0.000 0.000 0.000) 0.000 16.897 ( 0.000 0.000 0.000) 0.000 16.906 ( 0.000 0.000 0.000) 0.000 17.007 ( 0.000 0.000 0.000) 0.000 17.012 ( 0.000 0.000 0.000) 0.000 19.546 ( 0.000 0.000 0.000) 0.000 19.549 ( 0.000 0.000 0.000) 0.000 19.625 ( 0.000 0.000 0.000) 0.000 19.633 ( 0.000 0.000 0.000) 0.000 20.166 ( 0.000 0.000 0.000) 0.000 20.175 ( 0.000 0.000 0.000) 0.000 22.990 ( 0.000 0.000 0.000) 0.000 23.301 ( 0.000 0.000 0.000) 0.000 23.525 ( 0.000 0.000 0.000) 0.000 23.791 ( 0.000 0.000 0.000) 0.000 23.844 ( 0.000 0.000 0.000) 0.000 25.662 ( 0.000 0.000 0.000) 0.000 25.704 ( 0.000 0.000 0.000) 0.000 25.939 ( 0.000 0.000 0.000) 0.000 26.043 ( 0.000 0.000 0.000) 0.000 26.451 ( 0.000 0.000 0.000) 0.000 26.470 ( 0.000 0.000 0.000) 0.000 26.495 ( 0.000 0.000 0.000) 0.000 27.579 ( 0.000 0.000 0.000) 0.000 29.268 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 19.282 0.000 0.000) 19.282 0.597 ( 31.387 0.000 0.000) 31.387 1.033 ( 46.405 0.000 0.000) 46.405 1.376 ( 1.540 0.000 0.000) 1.540 1.388 ( 8.603 0.000 0.000) 8.603 1.389 ( 22.678 0.000 0.000) 22.678 1.402 ( -3.501 0.000 0.000) 3.501 1.623 ( 9.957 0.000 0.000) 9.957 2.088 ( 8.701 0.000 0.000) 8.701 2.183 ( 5.759 0.000 0.000) 5.759 2.519 ( -1.600 0.000 0.000) 1.600 2.894 ( 1.103 0.000 0.000) 1.103 3.153 ( -15.950 0.000 0.000) 15.950 3.239 ( -3.754 0.000 0.000) 3.754 3.282 ( 3.861 0.000 0.000) 3.861 3.285 ( 0.682 0.000 0.000) 0.682 3.442 ( 25.535 0.000 0.000) 25.535 3.825 ( 5.435 0.000 0.000) 5.435 4.007 ( -3.420 0.000 0.000) 3.420 4.171 ( 24.526 0.000 0.000) 24.526 4.177 ( -19.398 0.000 0.000) 19.398 4.356 ( -21.455 0.000 0.000) 21.455 4.405 ( 2.350 0.000 0.000) 2.350 4.698 ( -8.912 0.000 0.000) 8.912 4.710 ( -8.497 0.000 0.000) 8.497 4.798 ( -13.246 0.000 0.000) 13.246 4.965 ( -1.199 0.000 0.000) 1.199 5.158 ( 6.616 0.000 0.000) 6.616 5.159 ( 2.124 0.000 0.000) 2.124 5.243 ( 3.417 0.000 0.000) 3.417 5.324 ( -11.736 0.000 0.000) 11.736 5.408 ( 1.919 0.000 0.000) 1.919 5.503 ( 9.984 0.000 0.000) 9.984 5.551 ( 19.010 0.000 0.000) 19.010 5.606 ( -5.746 0.000 0.000) 5.746 5.755 ( 2.191 0.000 0.000) 2.191 5.946 ( 2.005 0.000 0.000) 2.005 5.966 ( -3.238 0.000 0.000) 3.238 5.982 ( 12.458 0.000 0.000) 12.458 6.054 ( 4.003 0.000 0.000) 4.003 6.066 ( -0.597 0.000 0.000) 0.597 6.316 ( -5.084 0.000 0.000) 5.084 6.325 ( 1.591 0.000 0.000) 1.591 6.359 ( -6.323 0.000 0.000) 6.323 6.740 ( 0.502 0.000 0.000) 0.502 6.970 ( -9.436 0.000 0.000) 9.436 7.078 ( -3.549 0.000 0.000) 3.549 7.129 ( -1.790 0.000 0.000) 1.790 7.132 ( -7.509 0.000 0.000) 7.509 7.349 ( -5.130 0.000 0.000) 5.130 7.526 ( -11.816 0.000 0.000) 11.816 7.556 ( -3.474 0.000 0.000) 3.474 7.740 ( -3.942 0.000 0.000) 3.942 7.968 ( 2.126 0.000 0.000) 2.126 8.023 ( 0.153 0.000 0.000) 0.153 8.229 ( -11.494 0.000 0.000) 11.494 8.270 ( 5.186 0.000 0.000) 5.186 8.392 ( 7.147 0.000 0.000) 7.147 8.442 ( -1.307 0.000 0.000) 1.307 8.568 ( 4.203 0.000 0.000) 4.203 8.684 ( 2.890 0.000 0.000) 2.890 8.759 ( 6.454 0.000 0.000) 6.454 8.777 ( -1.098 0.000 0.000) 1.098 8.860 ( -4.648 0.000 0.000) 4.648 9.331 ( -1.147 0.000 0.000) 1.147 9.462 ( -6.069 0.000 0.000) 6.069 9.525 ( -1.380 0.000 0.000) 1.380 9.644 ( 2.034 0.000 0.000) 2.034 9.681 ( -5.242 0.000 0.000) 5.242 9.953 ( 7.778 0.000 0.000) 7.778 10.075 ( -1.530 0.000 0.000) 1.530 10.128 ( 0.519 0.000 0.000) 0.519 10.310 ( -5.633 0.000 0.000) 5.633 10.370 ( -2.043 0.000 0.000) 2.043 10.494 ( 2.124 0.000 0.000) 2.124 10.514 ( 3.087 0.000 0.000) 3.087 11.851 ( 6.895 0.000 0.000) 6.895 11.966 ( 5.065 0.000 0.000) 5.065 13.649 ( -21.332 0.000 0.000) 21.332 13.673 ( -18.996 0.000 0.000) 18.996 14.718 ( 22.972 0.000 0.000) 22.972 14.859 ( 20.318 0.000 0.000) 20.318 16.663 ( -5.132 0.000 0.000) 5.132 16.710 ( -10.803 0.000 0.000) 10.803 16.922 ( 0.807 0.000 0.000) 0.807 16.975 ( -0.047 0.000 0.000) 0.047 17.001 ( -0.550 0.000 0.000) 0.550 17.007 ( -0.493 0.000 0.000) 0.493 19.537 ( -0.293 0.000 0.000) 0.293 19.552 ( 0.361 0.000 0.000) 0.361 19.622 ( -0.282 0.000 0.000) 0.282 19.630 ( -0.343 0.000 0.000) 0.343 20.479 ( 27.636 0.000 0.000) 27.636 22.172 ( 0.251 0.000 0.000) 0.251 22.908 ( -8.451 0.000 0.000) 8.451 23.119 ( -14.509 0.000 0.000) 14.509 23.971 ( 13.256 0.000 0.000) 13.256 24.012 ( 18.562 0.000 0.000) 18.562 25.624 ( -3.030 0.000 0.000) 3.030 25.720 ( 1.713 0.000 0.000) 1.713 25.956 ( 0.747 0.000 0.000) 0.747 25.974 ( -6.256 0.000 0.000) 6.256 26.035 ( -1.550 0.000 0.000) 1.550 26.323 ( -8.071 0.000 0.000) 8.071 26.634 ( 9.305 0.000 0.000) 9.305 26.793 ( 3.590 0.000 0.000) 3.590 27.541 ( -3.857 0.000 0.000) 3.857 29.050 ( -21.541 0.000 0.000) 21.541 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 23.264 0.000 0.000) 23.264 1.178 ( 29.605 0.000 0.000) 29.605 1.306 ( 2.430 0.000 0.000) 2.430 1.493 ( 13.300 0.000 0.000) 13.300 1.503 ( 12.003 0.000 0.000) 12.003 1.850 ( 13.267 0.000 0.000) 13.267 1.872 ( 25.945 0.000 0.000) 25.945 2.120 ( -2.995 0.000 0.000) 2.995 2.125 ( 47.802 0.000 0.000) 47.802 2.144 ( -10.637 0.000 0.000) 10.637 2.696 ( 18.841 0.000 0.000) 18.841 2.904 ( -1.495 0.000 0.000) 1.495 3.066 ( 7.058 0.000 0.000) 7.058 3.100 ( -21.335 0.000 0.000) 21.335 3.145 ( -5.754 0.000 0.000) 5.754 3.327 ( -1.511 0.000 0.000) 1.511 3.764 ( -6.176 0.000 0.000) 6.176 3.838 ( -13.471 0.000 0.000) 13.471 3.942 ( 5.113 0.000 0.000) 5.113 4.071 ( -10.696 0.000 0.000) 10.696 4.175 ( 33.487 0.000 0.000) 33.487 4.292 ( -11.441 0.000 0.000) 11.441 4.481 ( -3.414 0.000 0.000) 3.414 4.481 ( -11.153 0.000 0.000) 11.153 4.648 ( 0.498 0.000 0.000) 0.498 4.657 ( 15.479 0.000 0.000) 15.479 5.107 ( -5.394 0.000 0.000) 5.394 5.108 ( 7.270 0.000 0.000) 7.270 5.138 ( -3.187 0.000 0.000) 3.187 5.307 ( 1.105 0.000 0.000) 1.105 5.342 ( 13.617 0.000 0.000) 13.617 5.409 ( -3.400 0.000 0.000) 3.400 5.459 ( -6.336 0.000 0.000) 6.336 5.693 ( 5.263 0.000 0.000) 5.263 5.817 ( 5.706 0.000 0.000) 5.706 5.822 ( -5.770 0.000 0.000) 5.770 5.833 ( 10.562 0.000 0.000) 10.562 6.011 ( 3.812 0.000 0.000) 3.812 6.064 ( 1.615 0.000 0.000) 1.615 6.192 ( -10.682 0.000 0.000) 10.682 6.206 ( 10.343 0.000 0.000) 10.343 6.217 ( -3.888 0.000 0.000) 3.888 6.222 ( 7.867 0.000 0.000) 7.867 6.373 ( 3.338 0.000 0.000) 3.338 6.706 ( -4.445 0.000 0.000) 4.445 6.726 ( -15.374 0.000 0.000) 15.374 6.952 ( -10.368 0.000 0.000) 10.368 6.977 ( -8.235 0.000 0.000) 8.235 7.071 ( -3.970 0.000 0.000) 3.970 7.214 ( -8.710 0.000 0.000) 8.710 7.241 ( -17.394 0.000 0.000) 17.394 7.392 ( -14.658 0.000 0.000) 14.658 7.672 ( -1.552 0.000 0.000) 1.552 8.001 ( 1.262 0.000 0.000) 1.262 8.021 ( -0.484 0.000 0.000) 0.484 8.036 ( -8.140 0.000 0.000) 8.140 8.352 ( 2.164 0.000 0.000) 2.164 8.405 ( -2.611 0.000 0.000) 2.611 8.566 ( 10.336 0.000 0.000) 10.336 8.588 ( -4.018 0.000 0.000) 4.018 8.725 ( -9.261 0.000 0.000) 9.261 8.758 ( 7.007 0.000 0.000) 7.007 8.784 ( 2.798 0.000 0.000) 2.798 8.914 ( 9.439 0.000 0.000) 9.439 9.295 ( -2.752 0.000 0.000) 2.752 9.327 ( -7.860 0.000 0.000) 7.860 9.400 ( -13.014 0.000 0.000) 13.014 9.485 ( -3.011 0.000 0.000) 3.011 9.897 ( 13.488 0.000 0.000) 13.488 10.044 ( -0.796 0.000 0.000) 0.796 10.133 ( -0.000 0.000 0.000) 0.000 10.137 ( 10.412 0.000 0.000) 10.412 10.204 ( -5.274 0.000 0.000) 5.274 10.334 ( -0.942 0.000 0.000) 0.942 10.543 ( 2.568 0.000 0.000) 2.568 10.558 ( 1.297 0.000 0.000) 1.297 12.023 ( 10.796 0.000 0.000) 10.796 12.103 ( 9.152 0.000 0.000) 9.152 13.239 ( -21.345 0.000 0.000) 21.345 13.292 ( -20.449 0.000 0.000) 20.449 15.170 ( 23.973 0.000 0.000) 23.973 15.268 ( 21.684 0.000 0.000) 21.684 16.490 ( -12.001 0.000 0.000) 12.001 16.523 ( -9.689 0.000 0.000) 9.689 16.931 ( 0.311 0.000 0.000) 0.311 16.971 ( -0.344 0.000 0.000) 0.344 16.987 ( -0.839 0.000 0.000) 0.839 16.993 ( -0.925 0.000 0.000) 0.925 19.544 ( 0.909 0.000 0.000) 0.909 19.562 ( 0.629 0.000 0.000) 0.629 19.615 ( -0.513 0.000 0.000) 0.513 19.621 ( -0.564 0.000 0.000) 0.564 21.049 ( 29.732 0.000 0.000) 29.732 22.188 ( 1.669 0.000 0.000) 1.669 22.682 ( -15.000 0.000 0.000) 15.000 22.835 ( -14.783 0.000 0.000) 14.783 24.325 ( 23.271 0.000 0.000) 23.271 24.404 ( 22.044 0.000 0.000) 22.044 25.577 ( -1.787 0.000 0.000) 1.787 25.765 ( 2.858 0.000 0.000) 2.858 25.808 ( -11.238 0.000 0.000) 11.238 25.934 ( -3.504 0.000 0.000) 3.504 25.994 ( -2.612 0.000 0.000) 2.612 26.161 ( -8.981 0.000 0.000) 8.981 26.840 ( 12.744 0.000 0.000) 12.744 26.883 ( 5.738 0.000 0.000) 5.738 27.439 ( -6.704 0.000 0.000) 6.704 28.538 ( -30.359 0.000 0.000) 30.359 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 22.497 0.000 0.000) 22.497 1.360 ( 3.651 0.000 0.000) 3.651 1.689 ( 23.249 0.000 0.000) 23.249 1.792 ( 16.970 0.000 0.000) 16.970 1.827 ( 18.631 0.000 0.000) 18.631 1.915 ( -9.167 0.000 0.000) 9.167 2.051 ( 5.900 0.000 0.000) 5.900 2.108 ( 3.082 0.000 0.000) 3.082 2.302 ( 16.940 0.000 0.000) 16.940 2.557 ( -26.656 0.000 0.000) 26.656 2.775 ( -10.439 0.000 0.000) 10.439 2.953 ( 31.021 0.000 0.000) 31.021 3.011 ( -7.432 0.000 0.000) 7.432 3.075 ( 16.222 0.000 0.000) 16.222 3.264 ( -1.845 0.000 0.000) 1.845 3.277 ( 11.065 0.000 0.000) 11.065 3.543 ( -12.745 0.000 0.000) 12.745 3.626 ( -11.963 0.000 0.000) 11.963 3.875 ( -8.091 0.000 0.000) 8.091 3.931 ( -6.258 0.000 0.000) 6.258 4.128 ( -2.795 0.000 0.000) 2.795 4.354 ( -4.003 0.000 0.000) 4.003 4.455 ( 4.497 0.000 0.000) 4.497 4.704 ( -1.231 0.000 0.000) 1.231 4.869 ( 32.365 0.000 0.000) 32.365 4.944 ( 11.006 0.000 0.000) 11.006 5.062 ( -3.914 0.000 0.000) 3.914 5.095 ( 2.870 0.000 0.000) 2.870 5.142 ( 3.146 0.000 0.000) 3.146 5.234 ( -3.178 0.000 0.000) 3.178 5.390 ( -1.094 0.000 0.000) 1.094 5.434 ( 10.967 0.000 0.000) 10.967 5.569 ( -13.377 0.000 0.000) 13.377 5.736 ( 15.899 0.000 0.000) 15.899 5.791 ( -0.677 0.000 0.000) 0.677 5.915 ( -8.113 0.000 0.000) 8.113 5.983 ( 5.789 0.000 0.000) 5.789 6.031 ( 12.832 0.000 0.000) 12.832 6.104 ( 2.260 0.000 0.000) 2.260 6.142 ( 6.349 0.000 0.000) 6.349 6.174 ( -7.648 0.000 0.000) 7.648 6.236 ( -6.865 0.000 0.000) 6.865 6.380 ( 7.916 0.000 0.000) 7.916 6.421 ( 1.751 0.000 0.000) 1.751 6.495 ( -2.225 0.000 0.000) 2.225 6.593 ( -6.360 0.000 0.000) 6.360 6.741 ( -16.196 0.000 0.000) 16.196 6.802 ( -5.324 0.000 0.000) 5.324 6.913 ( -15.523 0.000 0.000) 15.523 6.965 ( -8.033 0.000 0.000) 8.033 7.022 ( -21.651 0.000 0.000) 21.651 7.041 ( -9.042 0.000 0.000) 9.042 7.733 ( 8.027 0.000 0.000) 8.027 7.945 ( -1.370 0.000 0.000) 1.370 8.003 ( -1.457 0.000 0.000) 1.457 8.005 ( -1.434 0.000 0.000) 1.434 8.348 ( -1.397 0.000 0.000) 1.397 8.354 ( -2.146 0.000 0.000) 2.146 8.460 ( -7.529 0.000 0.000) 7.529 8.510 ( -10.987 0.000 0.000) 10.987 8.785 ( 11.069 0.000 0.000) 11.069 8.887 ( 7.224 0.000 0.000) 7.224 8.924 ( 9.160 0.000 0.000) 9.160 9.094 ( 7.793 0.000 0.000) 7.793 9.176 ( -6.816 0.000 0.000) 6.816 9.200 ( -8.482 0.000 0.000) 8.482 9.223 ( -4.973 0.000 0.000) 4.973 9.406 ( -5.482 0.000 0.000) 5.482 10.040 ( 0.507 0.000 0.000) 0.507 10.089 ( 5.361 0.000 0.000) 5.361 10.118 ( -3.713 0.000 0.000) 3.713 10.132 ( -0.074 0.000 0.000) 0.074 10.334 ( 9.696 0.000 0.000) 9.696 10.376 ( 5.973 0.000 0.000) 5.973 10.556 ( -1.698 0.000 0.000) 1.698 10.567 ( -0.667 0.000 0.000) 0.667 12.249 ( 13.158 0.000 0.000) 13.158 12.308 ( 12.623 0.000 0.000) 12.623 12.855 ( -19.070 0.000 0.000) 19.070 12.916 ( -19.038 0.000 0.000) 19.038 15.607 ( 21.934 0.000 0.000) 21.934 15.656 ( 19.144 0.000 0.000) 19.144 16.256 ( -13.024 0.000 0.000) 13.024 16.298 ( -14.115 0.000 0.000) 14.115 16.939 ( 0.573 0.000 0.000) 0.573 16.965 ( -0.281 0.000 0.000) 0.281 16.972 ( -0.693 0.000 0.000) 0.693 16.974 ( -1.121 0.000 0.000) 1.121 19.566 ( 1.326 0.000 0.000) 1.326 19.575 ( 0.758 0.000 0.000) 0.758 19.603 ( -0.673 0.000 0.000) 0.673 19.608 ( -0.800 0.000 0.000) 0.800 21.560 ( 24.349 0.000 0.000) 24.349 22.246 ( 4.707 0.000 0.000) 4.707 22.360 ( -18.726 0.000 0.000) 18.726 22.575 ( -12.475 0.000 0.000) 12.475 24.805 ( 26.085 0.000 0.000) 26.085 24.823 ( 21.916 0.000 0.000) 21.916 25.522 ( -6.482 0.000 0.000) 6.482 25.552 ( -15.702 0.000 0.000) 15.702 25.823 ( 3.234 0.000 0.000) 3.234 25.844 ( -3.852 0.000 0.000) 3.852 25.941 ( -2.937 0.000 0.000) 2.937 25.993 ( -8.445 0.000 0.000) 8.445 27.005 ( 7.018 0.000 0.000) 7.018 27.121 ( 17.058 0.000 0.000) 17.058 27.298 ( -7.990 0.000 0.000) 7.990 27.972 ( -28.293 0.000 0.000) 28.293 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -0.278 0.000 0.000) 0.278 1.422 ( 0.278 0.000 0.000) 0.278 1.979 ( -14.187 0.000 0.000) 14.187 1.979 ( 14.187 0.000 0.000) 14.187 1.983 ( -5.515 0.000 0.000) 5.515 1.983 ( 5.515 0.000 0.000) 5.515 2.095 ( -16.448 0.000 0.000) 16.448 2.095 ( 16.448 0.000 0.000) 16.448 2.291 ( -14.276 0.000 0.000) 14.276 2.291 ( 14.276 0.000 0.000) 14.276 2.806 ( -12.151 0.000 0.000) 12.151 2.806 ( 12.151 0.000 0.000) 12.151 3.255 ( -1.286 0.000 0.000) 1.286 3.255 ( 1.286 0.000 0.000) 1.286 3.338 ( -7.600 0.000 0.000) 7.600 3.338 ( 7.600 0.000 0.000) 7.600 3.434 ( -4.776 0.000 0.000) 4.776 3.434 ( 4.776 0.000 0.000) 4.776 3.826 ( -2.446 0.000 0.000) 2.446 3.826 ( 2.446 0.000 0.000) 2.446 4.217 ( -9.621 0.000 0.000) 9.621 4.217 ( 9.621 0.000 0.000) 9.621 4.590 ( -8.060 0.000 0.000) 8.060 4.590 ( 8.060 0.000 0.000) 8.060 5.038 ( -0.131 0.000 0.000) 0.131 5.038 ( 0.131 0.000 0.000) 0.131 5.066 ( -2.026 0.000 0.000) 2.026 5.066 ( 2.026 0.000 0.000) 2.026 5.379 ( -3.393 0.000 0.000) 3.393 5.379 ( 3.393 0.000 0.000) 3.393 5.401 ( -6.991 0.000 0.000) 6.991 5.401 ( 6.991 0.000 0.000) 6.991 5.633 ( -10.654 0.000 0.000) 10.654 5.633 ( 10.654 0.000 0.000) 10.654 5.817 ( -23.601 0.000 0.000) 23.601 5.817 ( 23.601 0.000 0.000) 23.601 6.060 ( -2.601 0.000 0.000) 2.601 6.060 ( 2.601 0.000 0.000) 2.601 6.082 ( -6.862 0.000 0.000) 6.862 6.082 ( 6.862 0.000 0.000) 6.862 6.386 ( -18.134 0.000 0.000) 18.134 6.386 ( 18.134 0.000 0.000) 18.134 6.413 ( -14.124 0.000 0.000) 14.124 6.413 ( 14.124 0.000 0.000) 14.124 6.526 ( -3.816 0.000 0.000) 3.816 6.526 ( 3.816 0.000 0.000) 3.816 6.527 ( -7.047 0.000 0.000) 7.047 6.527 ( 7.047 0.000 0.000) 7.047 6.794 ( -6.485 0.000 0.000) 6.485 6.794 ( 6.485 0.000 0.000) 6.485 6.900 ( -4.902 0.000 0.000) 4.902 6.900 ( 4.902 0.000 0.000) 4.902 7.914 ( -8.629 0.000 0.000) 8.629 7.914 ( 8.629 0.000 0.000) 8.629 7.964 ( -2.383 0.000 0.000) 2.383 7.964 ( 2.383 0.000 0.000) 2.383 8.354 ( -2.977 0.000 0.000) 2.977 8.354 ( 2.977 0.000 0.000) 2.977 8.358 ( -3.784 0.000 0.000) 3.784 8.358 ( 3.784 0.000 0.000) 3.784 8.986 ( -9.966 0.000 0.000) 9.966 8.986 ( 9.966 0.000 0.000) 9.966 9.019 ( -4.655 0.000 0.000) 4.655 9.019 ( 4.655 0.000 0.000) 4.655 9.116 ( -4.490 0.000 0.000) 4.490 9.116 ( 4.490 0.000 0.000) 4.490 9.277 ( -8.020 0.000 0.000) 8.020 9.277 ( 8.020 0.000 0.000) 8.020 10.064 ( -2.035 0.000 0.000) 2.035 10.064 ( 2.035 0.000 0.000) 2.035 10.129 ( -0.410 0.000 0.000) 0.410 10.129 ( 0.410 0.000 0.000) 0.410 10.485 ( -5.956 0.000 0.000) 5.956 10.485 ( 5.956 0.000 0.000) 5.956 10.505 ( -5.837 0.000 0.000) 5.837 10.505 ( 5.837 0.000 0.000) 5.837 12.523 ( -15.974 0.000 0.000) 15.974 12.523 ( 15.974 0.000 0.000) 15.974 12.581 ( -16.206 0.000 0.000) 16.206 12.581 ( 16.206 0.000 0.000) 16.206 15.986 ( -15.732 0.000 0.000) 15.732 15.986 ( 15.732 0.000 0.000) 15.732 15.990 ( -18.389 0.000 0.000) 18.389 15.990 ( 18.389 0.000 0.000) 18.389 16.953 ( -0.963 0.000 0.000) 0.963 16.953 ( 0.963 0.000 0.000) 0.963 16.964 ( -0.196 0.000 0.000) 0.196 16.964 ( 0.196 0.000 0.000) 0.196 19.590 ( -0.760 0.000 0.000) 0.760 19.590 ( 0.760 0.000 0.000) 0.760 19.590 ( -1.147 0.000 0.000) 1.147 19.590 ( 1.147 0.000 0.000) 1.147 21.984 ( -20.960 0.000 0.000) 20.960 21.984 ( 20.960 0.000 0.000) 20.960 22.373 ( -8.748 0.000 0.000) 8.748 22.373 ( 8.748 0.000 0.000) 8.748 25.218 ( -19.502 0.000 0.000) 19.502 25.218 ( 19.502 0.000 0.000) 19.502 25.259 ( -20.561 0.000 0.000) 20.561 25.259 ( 20.561 0.000 0.000) 20.561 25.859 ( -4.954 0.000 0.000) 4.954 25.859 ( 4.954 0.000 0.000) 4.954 25.884 ( -3.123 0.000 0.000) 3.123 25.884 ( 3.123 0.000 0.000) 3.123 27.146 ( -7.885 0.000 0.000) 7.885 27.146 ( 7.885 0.000 0.000) 7.885 27.492 ( -22.385 0.000 0.000) 22.385 27.492 ( 22.385 0.000 0.000) 22.385 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 0.000 13.886 0.000) 13.886 0.504 ( 0.000 25.396 0.000) 25.396 0.707 ( 0.000 42.654 0.000) 42.654 1.307 ( 0.000 14.527 0.000) 14.527 1.380 ( 0.000 2.726 0.000) 2.726 1.442 ( 0.000 8.907 0.000) 8.907 1.462 ( 0.000 -1.406 0.000) 1.406 1.838 ( 0.000 25.597 0.000) 25.597 2.095 ( 0.000 10.181 0.000) 10.181 2.108 ( 0.000 1.704 0.000) 1.704 2.665 ( 0.000 11.614 0.000) 11.614 2.890 ( 0.000 0.279 0.000) 0.279 3.210 ( 0.000 -2.447 0.000) 2.447 3.256 ( 0.000 0.096 0.000) 0.096 3.257 ( 0.000 -1.722 0.000) 1.722 3.261 ( 0.000 7.343 0.000) 7.343 3.421 ( 0.000 -1.971 0.000) 1.971 3.684 ( 0.000 -6.578 0.000) 6.578 3.836 ( 0.000 5.958 0.000) 5.958 4.245 ( 0.000 14.748 0.000) 14.748 4.259 ( 0.000 -21.228 0.000) 21.228 4.340 ( 0.000 -0.802 0.000) 0.802 4.385 ( 0.000 -28.822 0.000) 28.822 4.710 ( 0.000 -11.300 0.000) 11.300 4.735 ( 0.000 -8.757 0.000) 8.757 4.822 ( 0.000 -18.356 0.000) 18.356 4.887 ( 0.000 -17.259 0.000) 17.259 4.909 ( 0.000 -9.931 0.000) 9.931 4.938 ( 0.000 -15.492 0.000) 15.492 5.064 ( 0.000 -0.181 0.000) 0.181 5.233 ( 0.000 -7.020 0.000) 7.020 5.367 ( 0.000 -9.132 0.000) 9.132 5.376 ( 0.000 7.178 0.000) 7.178 5.456 ( 0.000 -7.701 0.000) 7.701 5.660 ( 0.000 -3.291 0.000) 3.291 5.689 ( 0.000 -25.437 0.000) 25.437 5.723 ( 0.000 3.041 0.000) 3.041 5.901 ( 0.000 -8.298 0.000) 8.298 5.909 ( 0.000 0.159 0.000) 0.159 6.026 ( 0.000 5.355 0.000) 5.355 6.044 ( 0.000 9.742 0.000) 9.742 6.455 ( 0.000 7.200 0.000) 7.200 6.482 ( 0.000 13.311 0.000) 13.311 6.644 ( 0.000 5.924 0.000) 5.924 6.785 ( 0.000 7.589 0.000) 7.589 7.094 ( 0.000 5.271 0.000) 5.271 7.134 ( 0.000 7.420 0.000) 7.420 7.145 ( 0.000 -0.208 0.000) 0.208 7.271 ( 0.000 4.185 0.000) 4.185 7.341 ( 0.000 -5.209 0.000) 5.209 7.513 ( 0.000 -5.434 0.000) 5.434 7.637 ( 0.000 -1.290 0.000) 1.290 7.759 ( 0.000 -2.956 0.000) 2.956 7.896 ( 0.000 -3.534 0.000) 3.534 8.058 ( 0.000 2.706 0.000) 2.706 8.221 ( 0.000 1.219 0.000) 1.219 8.362 ( 0.000 3.679 0.000) 3.679 8.391 ( 0.000 -0.007 0.000) 0.007 8.418 ( 0.000 -2.223 0.000) 2.223 8.495 ( 0.000 4.121 0.000) 4.121 8.707 ( 0.000 1.410 0.000) 1.410 8.782 ( 0.000 -0.639 0.000) 0.639 8.902 ( 0.000 0.043 0.000) 0.043 8.960 ( 0.000 -2.184 0.000) 2.184 9.330 ( 0.000 -1.076 0.000) 1.076 9.473 ( 0.000 -4.600 0.000) 4.600 9.513 ( 0.000 -2.573 0.000) 2.573 9.536 ( 0.000 -3.014 0.000) 3.014 9.585 ( 0.000 -2.247 0.000) 2.247 9.803 ( 0.000 -5.994 0.000) 5.994 9.955 ( 0.000 -6.447 0.000) 6.447 10.063 ( 0.000 -5.559 0.000) 5.559 10.323 ( 0.000 -6.099 0.000) 6.099 10.355 ( 0.000 -2.103 0.000) 2.103 10.392 ( 0.000 -7.045 0.000) 7.045 10.510 ( 0.000 2.165 0.000) 2.165 11.955 ( 0.000 15.664 0.000) 15.664 12.161 ( 0.000 14.018 0.000) 14.018 13.770 ( 0.000 -10.713 0.000) 10.713 13.869 ( 0.000 -7.300 0.000) 7.300 14.538 ( 0.000 11.761 0.000) 11.761 14.738 ( 0.000 11.983 0.000) 11.983 16.652 ( 0.000 -7.828 0.000) 7.828 16.784 ( 0.000 -0.183 0.000) 0.183 16.873 ( 0.000 -2.347 0.000) 2.347 16.904 ( 0.000 -0.739 0.000) 0.739 17.072 ( 0.000 6.240 0.000) 6.240 17.095 ( 0.000 6.997 0.000) 6.997 19.674 ( 0.000 5.892 0.000) 5.892 19.745 ( 0.000 8.566 0.000) 8.566 20.136 ( 0.000 -2.564 0.000) 2.564 20.140 ( 0.000 49.300 0.000) 49.300 20.160 ( 0.000 -1.669 0.000) 1.669 22.997 ( 0.000 0.533 0.000) 0.533 23.312 ( 0.000 1.324 0.000) 1.324 23.558 ( 0.000 3.108 0.000) 3.108 23.784 ( 0.000 -0.577 0.000) 0.577 23.876 ( 0.000 3.367 0.000) 3.367 24.647 ( 0.000 -8.357 0.000) 8.357 25.680 ( 0.000 1.779 0.000) 1.779 25.742 ( 0.000 3.688 0.000) 3.688 25.855 ( 0.000 -8.308 0.000) 8.308 26.054 ( 0.000 0.871 0.000) 0.871 26.496 ( 0.000 3.038 0.000) 3.038 26.544 ( 0.000 4.353 0.000) 4.353 26.771 ( 0.000 -5.282 0.000) 5.282 27.530 ( 0.000 -4.657 0.000) 4.657 29.023 ( 0.000 -22.601 0.000) 22.601 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.12 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 13.864 9.119 0.000) 16.594 0.558 ( 23.213 11.860 0.000) 26.068 1.323 ( 31.737 20.796 0.000) 37.944 1.366 ( 5.848 5.116 0.000) 7.770 1.440 ( 11.056 6.474 0.000) 12.812 1.564 ( 17.130 17.920 0.000) 24.790 1.573 ( 4.431 9.479 0.000) 10.464 1.819 ( 5.972 21.474 0.000) 22.289 2.096 ( 4.697 3.713 0.000) 5.988 2.232 ( 6.885 2.986 0.000) 7.504 2.554 ( -6.218 4.949 0.000) 7.947 2.895 ( 0.288 -0.451 0.000) 0.536 3.153 ( -13.239 -0.530 0.000) 13.249 3.235 ( -1.883 -5.027 0.000) 5.368 3.265 ( -5.821 3.959 0.000) 7.040 3.282 ( 2.925 -0.788 0.000) 3.029 3.490 ( 19.698 1.795 0.000) 19.780 3.790 ( 9.968 0.425 0.000) 9.977 3.963 ( -15.399 -14.809 0.000) 21.365 3.977 ( 7.949 -2.752 0.000) 8.412 4.195 ( -4.027 -0.217 0.000) 4.033 4.221 ( -19.273 -18.433 0.000) 26.669 4.459 ( 5.550 2.350 0.000) 6.027 4.602 ( -7.411 -9.319 0.000) 11.907 4.666 ( -4.105 -0.646 0.000) 4.155 4.834 ( -10.135 -5.478 0.000) 11.520 4.842 ( 8.469 -7.943 0.000) 11.611 5.014 ( 6.260 -9.928 0.000) 11.736 5.038 ( 7.502 -14.776 0.000) 16.571 5.072 ( 5.775 -10.315 0.000) 11.821 5.240 ( -9.036 -9.794 0.000) 13.325 5.281 ( -1.600 -6.638 0.000) 6.829 5.488 ( 11.020 -8.361 0.000) 13.833 5.520 ( 8.819 -4.881 0.000) 10.080 5.644 ( -1.949 2.971 0.000) 3.553 5.709 ( 1.816 -12.654 0.000) 12.784 5.745 ( 2.911 -7.254 0.000) 7.816 5.816 ( -6.216 -7.472 0.000) 9.720 5.949 ( 1.463 -5.451 0.000) 5.644 6.028 ( 0.858 4.813 0.000) 4.889 6.191 ( 10.078 10.190 0.000) 14.332 6.395 ( -6.075 7.916 0.000) 9.979 6.509 ( 2.821 11.925 0.000) 12.254 6.577 ( -6.865 7.498 0.000) 10.166 6.780 ( -1.279 4.234 0.000) 4.423 7.036 ( -3.351 0.214 0.000) 3.358 7.038 ( -9.970 7.172 0.000) 12.282 7.135 ( -2.867 1.300 0.000) 3.148 7.193 ( -7.691 2.686 0.000) 8.147 7.292 ( -5.223 -5.008 0.000) 7.236 7.513 ( -1.227 -2.837 0.000) 3.091 7.516 ( -11.599 -1.395 0.000) 11.683 7.742 ( -1.180 0.489 0.000) 1.277 7.897 ( -0.106 -5.033 0.000) 5.034 8.058 ( 0.087 1.647 0.000) 1.649 8.214 ( -10.744 -1.757 0.000) 10.887 8.295 ( 6.581 2.276 0.000) 6.963 8.420 ( 5.668 2.442 0.000) 6.172 8.433 ( -4.177 -0.635 0.000) 4.225 8.579 ( 4.757 0.168 0.000) 4.760 8.750 ( 2.959 3.512 0.000) 4.592 8.761 ( -2.203 -1.145 0.000) 2.483 8.871 ( -3.124 1.029 0.000) 3.289 8.873 ( -0.247 6.917 0.000) 6.921 9.327 ( -0.426 -0.421 0.000) 0.599 9.388 ( -6.240 -6.162 0.000) 8.769 9.505 ( -0.818 -2.027 0.000) 2.186 9.566 ( -5.222 -7.361 0.000) 9.025 9.633 ( 5.963 -3.012 0.000) 6.681 9.822 ( 5.327 -7.762 0.000) 9.414 10.006 ( 2.908 -5.133 0.000) 5.899 10.070 ( 0.482 -5.510 0.000) 5.531 10.293 ( -4.617 -2.147 0.000) 5.091 10.321 ( -0.382 -5.025 0.000) 5.040 10.427 ( 2.220 -6.035 0.000) 6.430 10.523 ( 1.047 0.367 0.000) 1.110 11.993 ( 4.800 14.242 0.000) 15.029 12.168 ( 2.127 15.313 0.000) 15.460 13.575 ( -17.008 -6.554 0.000) 18.227 13.646 ( -18.436 -3.487 0.000) 18.763 14.779 ( 20.202 6.993 0.000) 21.378 14.938 ( 17.673 8.291 0.000) 19.521 16.563 ( -8.013 -8.298 0.000) 11.535 16.666 ( -8.224 0.071 0.000) 8.224 16.938 ( 3.702 0.909 0.000) 3.812 16.972 ( 4.259 -0.542 0.000) 4.294 17.071 ( -0.155 6.502 0.000) 6.503 17.093 ( -0.323 7.186 0.000) 7.193 19.673 ( 0.028 6.028 0.000) 6.028 19.741 ( -0.464 8.586 0.000) 8.598 19.786 ( -13.264 20.253 0.000) 24.210 19.986 ( -9.934 12.549 0.000) 16.005 20.659 ( 28.888 21.457 0.000) 35.985 22.719 ( -32.970 35.296 0.000) 48.299 22.921 ( -7.824 1.134 0.000) 7.906 23.143 ( -13.653 2.615 0.000) 13.901 23.968 ( 12.374 -0.248 0.000) 12.376 23.988 ( 17.237 -2.308 0.000) 17.391 25.356 ( 23.736 -36.343 0.000) 43.407 25.643 ( -2.921 1.588 0.000) 3.325 25.752 ( 1.063 3.017 0.000) 3.199 25.871 ( 0.638 -8.027 0.000) 8.052 26.020 ( -2.966 0.439 0.000) 2.998 26.414 ( -10.111 2.826 0.000) 10.499 26.599 ( 9.101 1.093 0.000) 9.166 26.840 ( 4.905 0.097 0.000) 4.906 27.496 ( -3.561 -4.379 0.000) 5.644 28.834 ( -18.716 -19.970 0.000) 27.369 ======================= Grid point 11 (8/50) ======================= q-point: ( 0.25 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 19.992 3.641 0.000) 20.321 1.087 ( 27.216 -0.246 0.000) 27.217 1.470 ( 6.651 8.278 0.000) 10.619 1.627 ( 3.163 11.828 0.000) 12.244 1.635 ( 20.515 12.389 0.000) 23.966 1.771 ( 16.005 6.302 0.000) 17.201 2.076 ( 15.278 10.899 0.000) 18.767 2.121 ( -3.484 4.413 0.000) 5.623 2.228 ( 39.162 11.254 0.000) 40.747 2.284 ( -1.533 7.980 0.000) 8.126 2.657 ( 16.102 -2.260 0.000) 16.259 2.856 ( -7.331 -6.468 0.000) 9.777 2.993 ( -0.439 -3.339 0.000) 3.368 3.006 ( -17.211 -7.293 0.000) 18.692 3.185 ( -2.650 2.520 0.000) 3.657 3.339 ( 0.932 0.251 0.000) 0.965 3.759 ( 1.933 -10.000 0.000) 10.185 3.795 ( -7.388 -3.284 0.000) 8.085 3.836 ( -6.018 1.439 0.000) 6.187 3.919 ( -9.351 -8.616 0.000) 12.716 4.054 ( -8.224 -17.980 0.000) 19.772 4.295 ( 25.187 4.619 0.000) 25.607 4.398 ( -0.891 -5.113 0.000) 5.190 4.563 ( -8.058 4.665 0.000) 9.311 4.653 ( -1.815 -1.384 0.000) 2.282 4.715 ( 14.422 4.053 0.000) 14.980 5.012 ( -6.894 -9.393 0.000) 11.651 5.042 ( 5.613 -6.586 0.000) 8.653 5.117 ( -2.027 -2.479 0.000) 3.202 5.193 ( 6.985 -12.729 0.000) 14.519 5.259 ( 18.147 -7.015 0.000) 19.455 5.336 ( 3.216 -8.945 0.000) 9.506 5.469 ( -7.663 -0.636 0.000) 7.690 5.583 ( -7.933 -11.877 0.000) 14.283 5.718 ( 11.169 -5.709 0.000) 12.543 5.777 ( 5.619 -5.940 0.000) 8.177 5.807 ( 4.838 -5.445 0.000) 7.284 5.831 ( 6.277 -7.928 0.000) 10.112 6.030 ( 9.154 -7.756 0.000) 11.998 6.073 ( 3.703 4.250 0.000) 5.637 6.245 ( -8.891 9.313 0.000) 12.875 6.346 ( 4.878 7.495 0.000) 8.942 6.399 ( -11.258 7.934 0.000) 13.773 6.542 ( -0.974 6.485 0.000) 6.558 6.705 ( -7.322 -0.786 0.000) 7.364 6.787 ( -14.583 6.806 0.000) 16.093 6.959 ( -7.684 -0.262 0.000) 7.689 7.027 ( -5.695 4.311 0.000) 7.143 7.065 ( -5.534 2.068 0.000) 5.907 7.136 ( -11.761 -5.173 0.000) 12.849 7.255 ( -14.102 -1.235 0.000) 14.156 7.408 ( -10.975 1.464 0.000) 11.072 7.703 ( -1.899 3.082 0.000) 3.620 7.891 ( -0.589 -6.743 0.000) 6.768 8.034 ( -7.605 -0.119 0.000) 7.606 8.065 ( 0.681 0.813 0.000) 1.061 8.340 ( -3.904 -5.111 0.000) 6.431 8.396 ( 2.088 3.561 0.000) 4.128 8.560 ( 8.364 -0.885 0.000) 8.411 8.578 ( -5.109 -1.537 0.000) 5.336 8.685 ( -6.202 -2.729 0.000) 6.776 8.828 ( 0.664 3.372 0.000) 3.437 8.831 ( 6.928 5.752 0.000) 9.004 8.979 ( 8.438 5.847 0.000) 10.266 9.256 ( -7.474 -5.677 0.000) 9.386 9.309 ( -1.731 1.151 0.000) 2.079 9.386 ( -10.110 -2.334 0.000) 10.376 9.478 ( -2.159 -0.724 0.000) 2.277 9.800 ( 9.340 -7.540 0.000) 12.004 9.966 ( 7.511 -11.233 0.000) 13.513 10.061 ( 4.636 -1.779 0.000) 4.966 10.071 ( -0.481 -5.458 0.000) 5.479 10.204 ( -4.523 -1.016 0.000) 4.636 10.320 ( 0.888 -2.404 0.000) 2.562 10.465 ( 1.358 -6.880 0.000) 7.013 10.539 ( 0.509 -2.140 0.000) 2.199 12.134 ( 9.528 11.041 0.000) 14.584 12.252 ( 6.460 12.773 0.000) 14.314 13.224 ( -18.931 -1.830 0.000) 19.019 13.276 ( -19.664 -1.215 0.000) 19.702 15.192 ( 22.289 3.165 0.000) 22.513 15.306 ( 19.886 4.401 0.000) 20.368 16.393 ( -9.573 -6.066 0.000) 11.333 16.487 ( -10.888 -1.927 0.000) 11.057 16.994 ( 2.150 4.562 0.000) 5.043 17.030 ( 2.026 3.697 0.000) 4.216 17.067 ( -0.203 7.172 0.000) 7.175 17.083 ( -0.705 7.625 0.000) 7.657 19.645 ( -2.941 13.009 0.000) 13.337 19.677 ( 0.405 6.546 0.000) 6.558 19.727 ( -1.045 8.556 0.000) 8.620 19.844 ( -5.355 14.961 0.000) 15.890 21.194 ( 26.686 14.939 0.000) 30.583 22.398 ( -6.720 19.266 0.000) 20.405 22.714 ( -13.846 3.051 0.000) 14.178 22.873 ( -14.201 3.830 0.000) 14.709 24.300 ( 21.814 -2.568 0.000) 21.964 24.353 ( 20.555 -5.005 0.000) 21.155 25.519 ( -1.617 -24.439 0.000) 24.492 25.592 ( -2.676 0.575 0.000) 2.737 25.779 ( 1.565 1.009 0.000) 1.862 25.854 ( -2.334 -6.507 0.000) 6.913 25.962 ( -2.892 -0.447 0.000) 2.926 26.213 ( -10.755 1.909 0.000) 10.923 26.801 ( 11.757 -0.618 0.000) 11.773 26.939 ( 5.885 2.312 0.000) 6.322 27.402 ( -6.135 -3.573 0.000) 7.099 28.384 ( -26.966 -14.356 0.000) 30.549 ======================= Grid point 12 (9/50) ======================= q-point: ( 0.38 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 20.612 -0.602 0.000) 20.621 1.390 ( 6.306 4.392 0.000) 7.685 1.715 ( 7.438 -0.351 0.000) 7.447 1.782 ( 22.427 5.765 0.000) 23.156 1.979 ( -6.809 7.381 0.000) 10.042 2.060 ( 8.650 4.953 0.000) 9.968 2.072 ( 19.703 15.273 0.000) 24.929 2.288 ( 8.573 -2.422 0.000) 8.908 2.325 ( 7.003 18.084 0.000) 19.393 2.411 ( -19.893 -14.374 0.000) 24.543 2.771 ( -4.588 -0.452 0.000) 4.610 2.960 ( -7.079 -4.333 0.000) 8.300 2.975 ( 20.990 3.607 0.000) 21.298 2.975 ( 13.602 -8.714 0.000) 16.154 3.246 ( 7.249 -2.145 0.000) 7.560 3.320 ( -3.492 5.543 0.000) 6.551 3.516 ( -14.575 -5.674 0.000) 15.640 3.584 ( -12.442 -3.268 0.000) 12.864 3.798 ( -6.266 -2.812 0.000) 6.868 3.808 ( -3.504 -7.063 0.000) 7.885 3.945 ( 0.746 -13.974 0.000) 13.994 4.422 ( -7.316 4.528 0.000) 8.604 4.424 ( 8.582 -3.330 0.000) 9.205 4.675 ( -1.797 -3.948 0.000) 4.338 4.838 ( 17.597 -5.082 0.000) 18.316 4.969 ( 1.666 -8.457 0.000) 8.620 5.004 ( 11.995 5.462 0.000) 13.180 5.087 ( -0.894 -0.931 0.000) 1.291 5.104 ( 8.985 -2.209 0.000) 9.252 5.203 ( -2.384 -3.286 0.000) 4.060 5.395 ( 3.115 -2.524 0.000) 4.009 5.430 ( 9.224 -2.946 0.000) 9.683 5.562 ( 5.357 -15.835 0.000) 16.716 5.580 ( 10.309 -12.976 0.000) 16.572 5.750 ( -9.264 10.561 0.000) 14.048 5.885 ( 3.070 -7.480 0.000) 8.086 5.904 ( 7.242 -7.198 0.000) 10.210 6.012 ( 2.796 -4.104 0.000) 4.966 6.055 ( 0.997 0.596 0.000) 1.161 6.172 ( 4.251 7.761 0.000) 8.849 6.211 ( -9.335 2.752 0.000) 9.733 6.239 ( 9.450 -5.262 0.000) 10.816 6.338 ( -4.191 2.251 0.000) 4.757 6.472 ( -5.263 -1.374 0.000) 5.439 6.549 ( -0.964 2.931 0.000) 3.086 6.599 ( -6.406 2.887 0.000) 7.026 6.787 ( -17.953 5.333 0.000) 18.728 6.804 ( -8.078 0.820 0.000) 8.120 6.874 ( -12.543 -3.260 0.000) 12.960 7.001 ( -5.072 5.294 0.000) 7.332 7.034 ( -9.356 -1.074 0.000) 9.417 7.113 ( -17.664 6.725 0.000) 18.901 7.743 ( 6.082 0.580 0.000) 6.109 7.874 ( -1.242 -6.854 0.000) 6.966 7.948 ( -0.671 0.841 0.000) 1.077 8.082 ( 0.759 1.675 0.000) 1.839 8.295 ( -1.402 -5.014 0.000) 5.206 8.349 ( -6.281 0.541 0.000) 6.304 8.446 ( -6.781 -1.812 0.000) 7.019 8.507 ( -8.228 -0.992 0.000) 8.287 8.764 ( 10.062 -1.969 0.000) 10.253 8.909 ( 6.753 2.110 0.000) 7.075 8.981 ( 7.888 4.845 0.000) 9.257 9.106 ( -5.981 -2.882 0.000) 6.639 9.147 ( 5.392 2.797 0.000) 6.075 9.225 ( -5.948 0.524 0.000) 5.971 9.254 ( -4.114 2.888 0.000) 5.027 9.417 ( -4.498 0.778 0.000) 4.565 9.936 ( 4.797 -8.348 0.000) 9.628 10.050 ( -1.843 -5.548 0.000) 5.846 10.054 ( 2.911 -5.601 0.000) 6.312 10.133 ( -2.784 -1.221 0.000) 3.039 10.216 ( 9.715 -7.724 0.000) 12.411 10.374 ( 4.855 -1.645 0.000) 5.126 10.460 ( -2.229 -8.236 0.000) 8.532 10.534 ( -1.435 -3.582 0.000) 3.859 12.337 ( 11.856 8.353 0.000) 14.502 12.407 ( 9.951 8.847 0.000) 13.315 12.881 ( -17.105 2.214 0.000) 17.248 12.924 ( -17.306 0.927 0.000) 17.331 15.599 ( 20.447 0.342 0.000) 20.450 15.663 ( 17.560 1.470 0.000) 17.622 16.199 ( -11.190 -3.609 0.000) 11.757 16.253 ( -13.917 -2.709 0.000) 14.178 17.025 ( 1.273 6.969 0.000) 7.084 17.054 ( 0.714 6.751 0.000) 6.788 17.064 ( -0.300 7.832 0.000) 7.838 17.067 ( -0.822 8.059 0.000) 8.100 19.633 ( 1.018 9.173 0.000) 9.229 19.690 ( 0.870 7.558 0.000) 7.608 19.702 ( -1.447 8.506 0.000) 8.628 19.767 ( -3.090 12.388 0.000) 12.768 21.656 ( 22.350 9.790 0.000) 24.400 22.362 ( 1.817 11.377 0.000) 11.521 22.410 ( -17.849 5.113 0.000) 18.567 22.627 ( -11.412 5.290 0.000) 12.579 24.743 ( 20.169 -8.027 0.000) 21.708 24.749 ( 24.479 -5.652 0.000) 25.123 25.385 ( -11.445 -15.664 0.000) 19.400 25.491 ( -10.002 -4.560 0.000) 10.992 25.795 ( 0.828 -1.852 0.000) 2.028 25.836 ( 1.491 0.087 0.000) 1.493 25.912 ( -2.484 -0.872 0.000) 2.632 26.020 ( -9.288 1.229 0.000) 9.369 27.002 ( 7.996 -0.038 0.000) 7.996 27.110 ( 13.952 -1.108 0.000) 13.996 27.274 ( -7.202 -2.313 0.000) 7.564 27.876 ( -25.589 -8.953 0.000) 27.110 ======================= Grid point 13 (10/50) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -4.201 1.783 0.000) 4.563 1.431 ( 4.201 1.783 0.000) 4.563 1.929 ( -14.924 -3.696 0.000) 15.375 1.929 ( 14.924 -3.696 0.000) 15.375 1.941 ( -5.163 0.532 0.000) 5.190 1.941 ( 5.163 0.532 0.000) 5.190 2.268 ( -3.987 9.326 0.000) 10.142 2.268 ( 3.987 9.326 0.000) 10.142 2.433 ( -0.726 11.570 0.000) 11.593 2.433 ( 0.726 11.570 0.000) 11.593 2.785 ( -7.399 -0.824 0.000) 7.445 2.785 ( 7.399 -0.824 0.000) 7.445 3.149 ( -5.053 -10.444 0.000) 11.602 3.149 ( 5.053 -10.444 0.000) 11.602 3.251 ( -1.255 -5.330 0.000) 5.475 3.251 ( 1.255 -5.330 0.000) 5.475 3.435 ( -2.118 1.943 0.000) 2.874 3.435 ( 2.118 1.943 0.000) 2.874 3.737 ( -0.700 -6.175 0.000) 6.214 3.737 ( 0.700 -6.175 0.000) 6.214 4.161 ( -17.579 -4.586 0.000) 18.167 4.161 ( 17.579 -4.586 0.000) 18.167 4.598 ( -7.476 -0.086 0.000) 7.476 4.598 ( 7.476 -0.086 0.000) 7.476 4.983 ( -1.430 -6.458 0.000) 6.614 4.983 ( 1.430 -6.458 0.000) 6.614 5.048 ( -1.255 -1.517 0.000) 1.969 5.048 ( 1.255 -1.517 0.000) 1.969 5.285 ( -4.947 -3.152 0.000) 5.865 5.285 ( 4.947 -3.152 0.000) 5.865 5.526 ( -10.135 -4.240 0.000) 10.986 5.526 ( 10.135 -4.240 0.000) 10.986 5.600 ( -2.241 0.060 0.000) 2.242 5.600 ( 2.241 0.060 0.000) 2.242 5.806 ( -21.443 -1.731 0.000) 21.513 5.806 ( 21.443 -1.731 0.000) 21.513 5.907 ( -0.060 -4.749 0.000) 4.750 5.907 ( 0.060 -4.749 0.000) 4.750 6.141 ( -8.923 0.783 0.000) 8.957 6.141 ( 8.923 0.783 0.000) 8.957 6.318 ( -12.554 -6.062 0.000) 13.941 6.318 ( 12.554 -6.062 0.000) 13.941 6.419 ( -16.177 -0.237 0.000) 16.178 6.419 ( 16.177 -0.237 0.000) 16.178 6.471 ( -6.072 0.250 0.000) 6.078 6.471 ( 6.072 0.250 0.000) 6.078 6.638 ( -6.296 4.797 0.000) 7.915 6.638 ( 6.296 4.797 0.000) 7.915 6.840 ( -9.896 5.626 0.000) 11.384 6.840 ( 9.896 5.626 0.000) 11.384 6.928 ( -0.458 3.037 0.000) 3.071 6.928 ( 0.458 3.037 0.000) 3.071 7.839 ( -2.819 -4.814 0.000) 5.579 7.839 ( 2.819 -4.814 0.000) 5.579 8.031 ( -7.157 3.999 0.000) 8.199 8.031 ( 7.157 3.999 0.000) 8.199 8.265 ( -0.406 -4.740 0.000) 4.758 8.265 ( 0.406 -4.740 0.000) 4.758 8.400 ( -2.415 0.101 0.000) 2.417 8.400 ( 2.415 0.101 0.000) 2.417 8.947 ( -8.979 -3.373 0.000) 9.592 8.947 ( 8.979 -3.373 0.000) 9.592 9.041 ( -5.855 1.704 0.000) 6.098 9.041 ( 5.855 1.704 0.000) 6.098 9.158 ( -5.086 3.750 0.000) 6.319 9.158 ( 5.086 3.750 0.000) 6.319 9.308 ( -6.909 2.495 0.000) 7.345 9.308 ( 6.909 2.495 0.000) 7.345 10.004 ( -2.906 -5.995 0.000) 6.663 10.004 ( 2.906 -5.995 0.000) 6.663 10.094 ( -1.660 -3.304 0.000) 3.698 10.094 ( 1.660 -3.304 0.000) 3.698 10.376 ( -6.677 -9.075 0.000) 11.266 10.376 ( 6.677 -9.075 0.000) 11.266 10.475 ( -4.798 -3.290 0.000) 5.817 10.475 ( 4.798 -3.290 0.000) 5.817 12.583 ( -14.308 5.574 0.000) 15.355 12.583 ( 14.308 5.574 0.000) 15.355 12.630 ( -13.692 4.551 0.000) 14.429 12.630 ( 13.692 4.551 0.000) 14.429 15.954 ( -16.368 -1.879 0.000) 16.475 15.954 ( 16.368 -1.879 0.000) 16.475 15.965 ( -15.037 -1.067 0.000) 15.075 15.965 ( 15.037 -1.067 0.000) 15.075 17.046 ( -1.075 7.925 0.000) 7.998 17.046 ( 1.075 7.925 0.000) 7.998 17.062 ( -0.183 8.015 0.000) 8.017 17.062 ( 0.183 8.015 0.000) 8.017 19.665 ( -1.973 8.163 0.000) 8.398 19.665 ( 1.973 8.163 0.000) 8.398 19.720 ( -1.956 9.768 0.000) 9.962 19.720 ( 1.956 9.768 0.000) 9.962 22.052 ( -19.874 6.940 0.000) 21.050 22.052 ( 19.874 6.940 0.000) 21.050 22.449 ( -7.224 7.678 0.000) 10.542 22.449 ( 7.224 7.678 0.000) 10.542 25.086 ( -11.630 -12.635 0.000) 17.172 25.086 ( 11.630 -12.635 0.000) 17.172 25.208 ( -14.918 -5.598 0.000) 15.934 25.208 ( 14.918 -5.598 0.000) 15.934 25.856 ( -4.438 0.596 0.000) 4.477 25.856 ( 4.438 0.596 0.000) 4.477 25.883 ( -4.015 -0.309 0.000) 4.027 25.883 ( 4.015 -0.309 0.000) 4.027 27.138 ( -7.071 -0.784 0.000) 7.115 27.138 ( 7.071 -0.784 0.000) 7.115 27.440 ( -20.391 -4.851 0.000) 20.960 27.440 ( 20.391 -4.851 0.000) 20.960 ======================= Grid point 18 (11/50) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 23.967 0.000) 23.967 1.007 ( 0.000 24.540 0.000) 24.540 1.467 ( 0.000 2.668 0.000) 2.668 1.501 ( 0.000 6.525 0.000) 6.525 1.595 ( 0.000 41.929 0.000) 41.929 1.639 ( 0.000 17.528 0.000) 17.528 1.735 ( 0.000 19.230 0.000) 19.230 2.165 ( 0.000 4.078 0.000) 4.078 2.308 ( 0.000 9.653 0.000) 9.653 2.335 ( 0.000 20.368 0.000) 20.368 2.868 ( 0.000 -3.467 0.000) 3.467 2.957 ( 0.000 11.363 0.000) 11.363 3.156 ( 0.000 -2.798 0.000) 2.798 3.193 ( 0.000 -1.244 0.000) 1.244 3.244 ( 0.000 -1.728 0.000) 1.728 3.381 ( 0.000 0.672 0.000) 0.672 3.534 ( 0.000 16.770 0.000) 16.770 3.607 ( 0.000 -0.748 0.000) 0.748 3.747 ( 0.000 -32.505 0.000) 32.505 3.882 ( 0.000 -13.155 0.000) 13.155 3.946 ( 0.000 1.289 0.000) 1.289 4.250 ( 0.000 -8.331 0.000) 8.331 4.383 ( 0.000 -12.747 0.000) 12.747 4.404 ( 0.000 -27.471 0.000) 27.471 4.449 ( 0.000 -14.288 0.000) 14.288 4.523 ( 0.000 11.622 0.000) 11.622 4.569 ( 0.000 -7.363 0.000) 7.363 4.633 ( 0.000 -14.107 0.000) 14.107 4.735 ( 0.000 -8.504 0.000) 8.504 4.972 ( 0.000 -8.916 0.000) 8.916 5.072 ( 0.000 -9.269 0.000) 9.269 5.121 ( 0.000 -12.100 0.000) 12.100 5.251 ( 0.000 -16.303 0.000) 16.303 5.350 ( 0.000 -3.108 0.000) 3.108 5.470 ( 0.000 -6.726 0.000) 6.726 5.527 ( 0.000 0.204 0.000) 0.204 5.715 ( 0.000 -8.144 0.000) 8.144 5.793 ( 0.000 2.862 0.000) 2.862 5.925 ( 0.000 0.122 0.000) 0.122 6.094 ( 0.000 1.615 0.000) 1.615 6.287 ( 0.000 12.539 0.000) 12.539 6.510 ( 0.000 -2.669 0.000) 2.669 6.678 ( 0.000 -0.802 0.000) 0.802 6.750 ( 0.000 12.223 0.000) 12.223 6.895 ( 0.000 1.151 0.000) 1.151 7.103 ( 0.000 -4.520 0.000) 4.520 7.142 ( 0.000 -2.369 0.000) 2.369 7.218 ( 0.000 -6.536 0.000) 6.536 7.283 ( 0.000 -4.206 0.000) 4.206 7.325 ( 0.000 9.734 0.000) 9.734 7.441 ( 0.000 -1.199 0.000) 1.199 7.598 ( 0.000 -2.606 0.000) 2.606 7.684 ( 0.000 -3.247 0.000) 3.247 7.808 ( 0.000 -4.968 0.000) 4.968 8.102 ( 0.000 1.344 0.000) 1.344 8.262 ( 0.000 2.671 0.000) 2.671 8.351 ( 0.000 -4.236 0.000) 4.236 8.408 ( 0.000 2.020 0.000) 2.020 8.455 ( 0.000 5.610 0.000) 5.610 8.618 ( 0.000 7.726 0.000) 7.726 8.740 ( 0.000 1.825 0.000) 1.825 8.785 ( 0.000 1.175 0.000) 1.175 8.914 ( 0.000 1.562 0.000) 1.562 8.962 ( 0.000 2.602 0.000) 2.602 9.301 ( 0.000 -1.746 0.000) 1.746 9.365 ( 0.000 -13.634 0.000) 13.634 9.388 ( 0.000 -3.097 0.000) 3.097 9.438 ( 0.000 -4.830 0.000) 4.830 9.526 ( 0.000 -4.209 0.000) 4.209 9.680 ( 0.000 -5.445 0.000) 5.445 9.869 ( 0.000 -0.869 0.000) 0.869 9.916 ( 0.000 -8.600 0.000) 8.600 10.197 ( 0.000 -11.884 0.000) 11.884 10.201 ( 0.000 -4.597 0.000) 4.597 10.308 ( 0.000 -2.863 0.000) 2.863 10.526 ( 0.000 -0.866 0.000) 0.866 12.324 ( 0.000 19.499 0.000) 19.499 12.500 ( 0.000 18.141 0.000) 18.141 13.537 ( 0.000 -11.543 0.000) 11.543 13.674 ( 0.000 -11.115 0.000) 11.115 14.872 ( 0.000 20.974 0.000) 20.974 15.073 ( 0.000 20.804 0.000) 20.804 16.573 ( 0.000 1.872 0.000) 1.872 16.789 ( 0.000 -6.460 0.000) 6.460 16.844 ( 0.000 5.126 0.000) 5.126 16.856 ( 0.000 -4.537 0.000) 4.537 17.207 ( 0.000 5.870 0.000) 5.870 17.241 ( 0.000 6.371 0.000) 6.371 19.823 ( 0.000 7.997 0.000) 7.997 19.919 ( 0.000 7.601 0.000) 7.601 20.078 ( 0.000 -2.854 0.000) 2.854 20.115 ( 0.000 -2.612 0.000) 2.612 21.166 ( 0.000 48.354 0.000) 48.354 22.996 ( 0.000 -1.065 0.000) 1.065 23.364 ( 0.000 4.084 0.000) 4.084 23.632 ( 0.000 3.758 0.000) 3.758 23.771 ( 0.000 -0.659 0.000) 0.659 23.988 ( 0.000 8.034 0.000) 8.034 24.427 ( 0.000 -12.995 0.000) 12.995 25.616 ( 0.000 -15.330 0.000) 15.330 25.733 ( 0.000 3.433 0.000) 3.433 25.844 ( 0.000 6.317 0.000) 6.317 26.065 ( 0.000 -0.040 0.000) 0.040 26.599 ( 0.000 7.361 0.000) 7.361 26.633 ( 0.000 -8.117 0.000) 8.117 26.656 ( 0.000 6.548 0.000) 6.548 27.406 ( 0.000 -7.404 0.000) 7.404 28.476 ( 0.000 -29.551 0.000) 29.551 ======================= Grid point 19 (12/50) ======================= q-point: ( 0.12 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 8.223 20.914 0.000) 22.472 0.971 ( 3.216 22.146 0.000) 22.379 1.531 ( 12.410 8.305 0.000) 14.932 1.641 ( 0.780 14.492 0.000) 14.513 1.730 ( 15.862 6.030 0.000) 16.970 1.777 ( 10.867 18.180 0.000) 21.181 2.040 ( 27.787 30.653 0.000) 41.373 2.186 ( 3.667 4.702 0.000) 5.963 2.317 ( 0.844 22.797 0.000) 22.813 2.354 ( 2.431 8.597 0.000) 8.934 2.714 ( -16.144 8.128 0.000) 18.075 2.830 ( -5.593 -7.956 0.000) 9.725 3.065 ( -10.782 -10.937 0.000) 15.358 3.127 ( -6.990 -1.088 0.000) 7.074 3.253 ( 2.858 -1.162 0.000) 3.086 3.422 ( 3.549 9.588 0.000) 10.224 3.481 ( -4.765 0.988 0.000) 4.867 3.723 ( 4.520 -9.914 0.000) 10.896 3.783 ( 4.111 -7.805 0.000) 8.821 3.864 ( -6.831 -10.335 0.000) 12.388 3.960 ( 7.208 2.529 0.000) 7.639 4.159 ( -8.830 -0.639 0.000) 8.853 4.299 ( -0.766 -7.884 0.000) 7.921 4.359 ( 7.340 -24.940 0.000) 25.998 4.570 ( 6.749 1.865 0.000) 7.002 4.658 ( 4.839 -15.892 0.000) 16.612 4.714 ( 0.965 -13.022 0.000) 13.058 4.723 ( 7.168 -10.879 0.000) 13.028 4.787 ( 16.350 -3.520 0.000) 16.725 4.919 ( -3.679 -9.511 0.000) 10.198 5.031 ( -7.366 -6.846 0.000) 10.057 5.157 ( 6.753 -20.227 0.000) 21.324 5.210 ( -7.136 -1.634 0.000) 7.321 5.435 ( 14.886 -6.581 0.000) 16.276 5.441 ( -3.056 -2.320 0.000) 3.837 5.576 ( 5.869 -9.064 0.000) 10.798 5.744 ( -2.960 -3.999 0.000) 4.975 5.795 ( 0.305 2.570 0.000) 2.588 5.850 ( -4.252 -0.526 0.000) 4.284 6.089 ( 0.300 1.469 0.000) 1.500 6.380 ( 6.300 7.808 0.000) 10.033 6.493 ( -1.532 0.682 0.000) 1.677 6.638 ( -4.728 0.186 0.000) 4.732 6.719 ( -3.244 9.201 0.000) 9.756 6.826 ( -6.920 -2.176 0.000) 7.254 7.028 ( -5.363 -3.288 0.000) 6.290 7.104 ( -3.654 -4.669 0.000) 5.929 7.185 ( -3.826 -4.556 0.000) 5.950 7.231 ( -2.988 0.302 0.000) 3.004 7.234 ( -9.510 10.243 0.000) 13.978 7.465 ( -12.945 -3.354 0.000) 13.372 7.489 ( 1.797 0.337 0.000) 1.829 7.732 ( 3.710 -2.238 0.000) 4.333 7.791 ( -1.612 -5.229 0.000) 5.472 8.082 ( -1.371 0.992 0.000) 1.692 8.190 ( -9.991 -0.048 0.000) 9.991 8.336 ( 6.606 1.388 0.000) 6.750 8.425 ( -7.234 -0.536 0.000) 7.254 8.473 ( 1.564 2.549 0.000) 2.990 8.572 ( 0.089 0.154 0.000) 0.178 8.754 ( -3.568 0.702 0.000) 3.636 8.826 ( 5.471 4.327 0.000) 6.976 8.906 ( -0.641 2.774 0.000) 2.847 8.995 ( 4.487 6.042 0.000) 7.526 9.255 ( -7.034 -7.789 0.000) 10.495 9.313 ( 1.055 -0.956 0.000) 1.424 9.392 ( -2.952 -8.714 0.000) 9.200 9.447 ( 0.787 -3.732 0.000) 3.814 9.555 ( 3.158 -4.637 0.000) 5.611 9.687 ( 1.537 -5.655 0.000) 5.860 9.926 ( 0.755 -8.459 0.000) 8.492 9.927 ( 4.858 -1.639 0.000) 5.127 10.178 ( -1.957 -10.109 0.000) 10.297 10.218 ( 1.687 -3.867 0.000) 4.219 10.312 ( 0.321 -4.310 0.000) 4.322 10.512 ( -1.353 -1.681 0.000) 2.158 12.340 ( 2.061 18.511 0.000) 18.626 12.507 ( 0.887 17.389 0.000) 17.412 13.417 ( -11.323 -8.457 0.000) 14.132 13.533 ( -13.150 -7.403 0.000) 15.090 15.021 ( 14.007 17.029 0.000) 22.049 15.199 ( 11.981 17.458 0.000) 21.174 16.482 ( -7.315 0.641 0.000) 7.343 16.675 ( -8.830 -0.210 0.000) 8.833 16.935 ( 7.348 -2.627 0.000) 7.804 16.954 ( 6.535 0.449 0.000) 6.550 17.210 ( 0.300 6.040 0.000) 6.047 17.241 ( 0.022 6.493 0.000) 6.493 19.825 ( 0.167 7.957 0.000) 7.959 19.916 ( -0.308 7.722 0.000) 7.728 20.015 ( -7.847 3.836 0.000) 8.735 20.066 ( -1.691 -0.498 0.000) 1.763 21.322 ( 14.248 38.939 0.000) 41.464 22.942 ( -5.517 0.560 0.000) 5.545 23.229 ( -11.427 6.040 0.000) 12.925 23.270 ( -28.234 20.630 0.000) 34.967 23.924 ( 13.275 -3.854 0.000) 13.824 23.964 ( 8.142 -0.194 0.000) 8.145 24.790 ( 19.526 -21.478 0.000) 29.027 25.578 ( -3.703 -13.683 0.000) 14.175 25.740 ( 0.565 1.688 0.000) 1.780 25.849 ( 0.482 5.647 0.000) 5.668 26.029 ( -3.147 0.309 0.000) 3.162 26.429 ( -11.149 -1.453 0.000) 11.243 26.672 ( 6.584 5.888 0.000) 8.833 26.835 ( 8.739 0.651 0.000) 8.763 27.379 ( -2.729 -6.892 0.000) 7.413 28.347 ( -12.960 -26.563 0.000) 29.556 ======================= Grid point 20 (13/50) ======================= q-point: ( 0.25 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 14.229 15.169 0.000) 20.798 1.202 ( 18.970 7.691 0.000) 20.470 1.672 ( 3.251 12.546 0.000) 12.960 1.887 ( 18.472 9.046 0.000) 20.568 1.928 ( 3.319 16.815 0.000) 17.139 1.951 ( 9.351 6.890 0.000) 11.616 2.261 ( -1.468 8.000 0.000) 8.133 2.333 ( 7.214 -2.455 0.000) 7.620 2.339 ( 2.145 13.212 0.000) 13.385 2.425 ( -9.417 -4.239 0.000) 10.327 2.686 ( 9.633 4.171 0.000) 10.497 2.768 ( 10.057 8.946 0.000) 13.460 2.883 ( -1.638 -1.420 0.000) 2.168 2.987 ( -4.376 0.566 0.000) 4.413 3.304 ( -5.732 9.437 0.000) 11.042 3.343 ( 7.194 2.307 0.000) 7.555 3.471 ( -8.049 -14.566 0.000) 16.642 3.778 ( -2.838 -3.905 0.000) 4.828 3.786 ( -2.810 4.490 0.000) 5.297 3.859 ( 5.950 1.809 0.000) 6.219 3.871 ( -8.997 -1.954 0.000) 9.206 4.179 ( 5.738 -6.361 0.000) 8.567 4.438 ( 13.806 0.553 0.000) 13.817 4.463 ( 0.087 -18.953 0.000) 18.953 4.620 ( -3.615 -0.747 0.000) 3.691 4.753 ( 3.935 -21.909 0.000) 22.260 4.829 ( 14.665 2.485 0.000) 14.874 4.836 ( -7.280 -10.693 0.000) 12.936 4.863 ( 11.439 -4.399 0.000) 12.256 4.980 ( 7.612 -14.156 0.000) 16.072 5.089 ( 14.379 -8.726 0.000) 16.820 5.152 ( 0.133 -3.870 0.000) 3.873 5.364 ( 13.942 -19.329 0.000) 23.833 5.382 ( -5.468 -2.054 0.000) 5.841 5.540 ( -12.595 0.370 0.000) 12.600 5.671 ( 2.297 -8.709 0.000) 9.007 5.690 ( 8.277 -5.063 0.000) 9.703 5.841 ( 7.328 2.263 0.000) 7.669 5.904 ( 10.031 -4.524 0.000) 11.004 6.135 ( 3.687 2.933 0.000) 4.711 6.421 ( -3.253 -0.348 0.000) 3.272 6.467 ( -5.119 4.811 0.000) 7.025 6.488 ( -6.290 5.212 0.000) 8.169 6.601 ( -9.182 0.666 0.000) 9.206 6.664 ( -9.013 -3.684 0.000) 9.737 6.934 ( -4.279 -1.264 0.000) 4.462 6.968 ( -17.976 7.379 0.000) 19.432 7.045 ( -12.332 -1.670 0.000) 12.445 7.103 ( 3.546 2.593 0.000) 4.393 7.175 ( -4.644 5.814 0.000) 7.441 7.191 ( -12.622 -3.595 0.000) 13.124 7.434 ( -8.143 0.743 0.000) 8.177 7.761 ( -1.245 -5.705 0.000) 5.839 7.764 ( -1.220 1.699 0.000) 2.092 8.038 ( -4.938 0.332 0.000) 4.949 8.066 ( -0.148 -0.153 0.000) 0.213 8.246 ( -8.506 -3.149 0.000) 9.071 8.443 ( 1.507 0.068 0.000) 1.509 8.519 ( 3.832 -3.196 0.000) 4.989 8.520 ( -6.167 -3.923 0.000) 7.309 8.649 ( -6.135 -0.568 0.000) 6.161 8.906 ( 1.169 4.428 0.000) 4.579 8.945 ( 6.774 4.567 0.000) 8.170 9.114 ( 6.583 6.849 0.000) 9.500 9.134 ( -4.966 -5.657 0.000) 7.528 9.296 ( -6.060 -6.226 0.000) 8.689 9.331 ( 0.519 0.839 0.000) 0.986 9.455 ( -0.300 -1.505 0.000) 1.535 9.644 ( 5.788 -7.134 0.000) 9.187 9.754 ( 5.344 -8.496 0.000) 10.037 9.934 ( -0.105 -7.865 0.000) 7.865 10.021 ( 4.942 -1.486 0.000) 5.160 10.128 ( -3.188 -7.452 0.000) 8.106 10.262 ( 2.976 -2.407 0.000) 3.828 10.314 ( -0.391 -6.549 0.000) 6.560 10.482 ( -1.707 -3.401 0.000) 3.805 12.413 ( 5.628 15.264 0.000) 16.268 12.540 ( 2.690 14.719 0.000) 14.963 13.167 ( -13.885 -3.434 0.000) 14.303 13.246 ( -15.938 -2.083 0.000) 16.073 15.333 ( 17.737 11.307 0.000) 21.034 15.468 ( 15.321 12.043 0.000) 19.488 16.336 ( -7.947 0.779 0.000) 7.985 16.478 ( -11.714 0.793 0.000) 11.741 17.061 ( 5.627 1.358 0.000) 5.788 17.078 ( 6.010 1.319 0.000) 6.153 17.217 ( 0.399 6.410 0.000) 6.423 17.239 ( -0.266 6.757 0.000) 6.762 19.833 ( 0.788 7.856 0.000) 7.895 19.886 ( -4.829 8.694 0.000) 9.946 19.905 ( -0.867 8.009 0.000) 8.056 20.023 ( -2.801 3.552 0.000) 4.524 21.628 ( 17.013 26.780 0.000) 31.728 22.796 ( -9.860 4.851 0.000) 10.988 22.848 ( -15.301 23.223 0.000) 27.811 22.991 ( -12.777 8.075 0.000) 15.115 24.210 ( 16.156 -9.030 0.000) 18.509 24.219 ( 17.309 -5.661 0.000) 18.211 25.014 ( 4.812 -23.583 0.000) 24.069 25.477 ( -7.217 -14.213 0.000) 15.940 25.756 ( 1.381 1.701 0.000) 2.191 25.858 ( 0.436 4.419 0.000) 4.440 25.967 ( -3.109 0.709 0.000) 3.189 26.224 ( -10.468 -0.504 0.000) 10.480 26.827 ( 9.382 2.936 0.000) 9.831 26.969 ( 5.729 1.188 0.000) 5.851 27.308 ( -4.598 -5.480 0.000) 7.153 28.027 ( -19.534 -19.706 0.000) 27.747 ======================= Grid point 21 (14/50) ======================= q-point: ( 0.38 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 16.614 9.660 0.000) 19.218 1.529 ( 10.259 5.827 0.000) 11.798 1.783 ( -5.001 6.077 0.000) 7.870 1.833 ( 15.093 -1.756 0.000) 15.195 2.072 ( -14.978 -14.997 0.000) 21.195 2.138 ( -10.555 7.185 0.000) 12.768 2.184 ( 2.287 -6.476 0.000) 6.868 2.256 ( 0.422 11.581 0.000) 11.588 2.348 ( 18.636 7.151 0.000) 19.961 2.555 ( 10.791 -2.459 0.000) 11.068 2.767 ( 2.183 0.736 0.000) 2.304 2.825 ( 3.127 -3.939 0.000) 5.029 2.979 ( -3.255 8.975 0.000) 9.547 3.175 ( 12.285 16.576 0.000) 20.633 3.238 ( -2.957 3.007 0.000) 4.218 3.330 ( 2.939 -4.825 0.000) 5.650 3.489 ( 1.917 11.704 0.000) 11.859 3.590 ( -12.739 4.424 0.000) 13.485 3.728 ( 7.479 -6.144 0.000) 9.679 3.788 ( -5.451 4.304 0.000) 6.945 3.828 ( -11.168 5.932 0.000) 12.646 4.338 ( 11.470 -4.454 0.000) 12.304 4.442 ( -13.897 -10.251 0.000) 17.269 4.549 ( 7.595 -0.807 0.000) 7.637 4.677 ( 9.559 -10.305 0.000) 14.055 4.775 ( 1.550 -11.114 0.000) 11.221 4.947 ( 10.789 -21.460 0.000) 24.020 4.953 ( 3.906 -8.503 0.000) 9.358 5.065 ( -1.520 -7.717 0.000) 7.865 5.156 ( 8.900 2.382 0.000) 9.213 5.169 ( -0.463 -6.548 0.000) 6.564 5.320 ( 9.602 -9.602 0.000) 13.580 5.339 ( 9.649 -3.187 0.000) 10.162 5.462 ( 7.725 -0.523 0.000) 7.743 5.625 ( 9.864 -13.605 0.000) 16.804 5.711 ( 2.397 -9.574 0.000) 9.870 5.762 ( 2.188 -8.464 0.000) 8.742 6.047 ( -5.251 3.392 0.000) 6.251 6.091 ( 9.913 1.441 0.000) 10.017 6.156 ( 14.006 -3.904 0.000) 14.540 6.249 ( -12.357 0.999 0.000) 12.397 6.291 ( -8.445 -4.516 0.000) 9.576 6.412 ( -9.072 -4.024 0.000) 9.924 6.441 ( -12.481 16.265 0.000) 20.502 6.555 ( -0.111 -0.471 0.000) 0.484 6.673 ( -7.172 -2.908 0.000) 7.739 6.844 ( -7.207 2.616 0.000) 7.667 6.849 ( -1.139 3.994 0.000) 4.154 6.961 ( -18.249 10.438 0.000) 21.023 7.017 ( -5.858 1.273 0.000) 5.995 7.140 ( -3.610 7.141 0.000) 8.002 7.217 ( -11.681 2.310 0.000) 11.907 7.745 ( 0.512 -0.132 0.000) 0.529 7.746 ( -0.386 -5.583 0.000) 5.596 7.990 ( 0.504 2.703 0.000) 2.750 8.082 ( 1.835 -1.053 0.000) 2.116 8.179 ( 0.677 -6.120 0.000) 6.157 8.359 ( -10.231 -0.483 0.000) 10.243 8.381 ( -6.739 -4.602 0.000) 8.160 8.454 ( -6.175 -4.170 0.000) 7.451 8.706 ( 7.993 -3.934 0.000) 8.908 8.961 ( 4.493 2.732 0.000) 5.258 8.974 ( -4.961 -6.960 0.000) 8.547 9.127 ( 4.693 6.328 0.000) 7.878 9.182 ( -4.186 -2.407 0.000) 4.829 9.249 ( 5.921 3.699 0.000) 6.982 9.321 ( -1.835 3.330 0.000) 3.802 9.425 ( -2.923 -0.047 0.000) 2.923 9.758 ( 5.919 -8.072 0.000) 10.010 9.871 ( 6.475 -10.159 0.000) 12.047 9.916 ( -1.961 -7.204 0.000) 7.466 10.061 ( -3.819 -6.715 0.000) 7.725 10.115 ( 4.985 -2.546 0.000) 5.597 10.284 ( -2.898 -7.293 0.000) 7.848 10.328 ( 3.899 -2.292 0.000) 4.523 10.449 ( -1.983 -4.399 0.000) 4.825 12.545 ( 8.126 11.227 0.000) 13.859 12.612 ( 5.124 10.635 0.000) 11.805 12.920 ( -11.880 1.463 0.000) 11.970 12.961 ( -13.743 2.474 0.000) 13.964 15.664 ( 16.874 6.643 0.000) 18.134 15.749 ( 14.033 7.584 0.000) 15.951 16.176 ( -9.235 1.814 0.000) 9.411 16.240 ( -13.299 1.711 0.000) 13.409 17.148 ( 3.642 4.336 0.000) 5.663 17.168 ( 3.456 3.903 0.000) 5.213 17.221 ( -0.080 6.592 0.000) 6.592 17.229 ( -0.860 6.778 0.000) 6.832 19.838 ( -0.588 9.137 0.000) 9.156 19.855 ( 1.415 7.736 0.000) 7.864 19.884 ( -1.085 8.310 0.000) 8.381 19.964 ( -3.231 6.278 0.000) 7.060 21.949 ( 16.785 18.915 0.000) 25.288 22.563 ( -14.692 9.909 0.000) 17.721 22.673 ( -3.979 18.647 0.000) 19.067 22.784 ( -8.579 10.157 0.000) 13.295 24.513 ( 15.266 -14.448 0.000) 21.019 24.571 ( 18.524 -12.294 0.000) 22.232 25.010 ( -3.912 -19.465 0.000) 19.855 25.293 ( -12.425 -14.730 0.000) 19.271 25.801 ( 3.557 2.197 0.000) 4.180 25.868 ( 0.703 3.372 0.000) 3.445 25.917 ( -2.237 1.008 0.000) 2.453 26.040 ( -8.755 1.048 0.000) 8.818 27.009 ( 8.331 0.776 0.000) 8.367 27.082 ( 8.255 -1.429 0.000) 8.378 27.214 ( -5.147 -3.416 0.000) 6.177 27.652 ( -19.281 -12.466 0.000) 22.960 ======================= Grid point 22 (15/50) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -10.178 7.900 0.000) 12.884 1.528 ( 10.178 7.900 0.000) 12.884 1.821 ( -7.815 -9.218 0.000) 12.085 1.821 ( 7.815 -9.218 0.000) 12.085 1.975 ( -2.377 1.433 0.000) 2.776 1.975 ( 2.377 1.433 0.000) 2.776 2.318 ( -17.986 -2.575 0.000) 18.169 2.318 ( 17.986 -2.575 0.000) 18.169 2.537 ( -13.826 -3.462 0.000) 14.253 2.537 ( 13.826 -3.462 0.000) 14.253 2.838 ( -4.052 -0.818 0.000) 4.133 2.838 ( 4.052 -0.818 0.000) 4.133 3.074 ( -19.130 11.832 0.000) 22.493 3.074 ( 19.130 11.832 0.000) 22.493 3.312 ( -8.153 13.871 0.000) 16.090 3.312 ( 8.153 13.871 0.000) 16.090 3.519 ( -12.140 4.802 0.000) 13.055 3.519 ( 12.140 4.802 0.000) 13.055 3.666 ( -4.589 1.991 0.000) 5.002 3.666 ( 4.589 1.991 0.000) 5.002 4.062 ( -22.736 -5.306 0.000) 23.347 4.062 ( 22.736 -5.306 0.000) 23.347 4.556 ( -9.077 -4.502 0.000) 10.132 4.556 ( 9.077 -4.502 0.000) 10.132 4.788 ( -2.104 -12.042 0.000) 12.224 4.788 ( 2.104 -12.042 0.000) 12.224 4.995 ( -1.503 -4.168 0.000) 4.431 4.995 ( 1.503 -4.168 0.000) 4.431 5.195 ( -3.037 -14.827 0.000) 15.134 5.195 ( 3.037 -14.827 0.000) 15.134 5.257 ( -16.125 -5.004 0.000) 16.883 5.257 ( 16.125 -5.004 0.000) 16.883 5.597 ( -8.345 -5.778 0.000) 10.151 5.597 ( 8.345 -5.778 0.000) 10.151 5.695 ( -11.816 -7.173 0.000) 13.823 5.695 ( 11.816 -7.173 0.000) 13.823 5.849 ( -15.934 -2.046 0.000) 16.065 5.849 ( 15.934 -2.046 0.000) 16.065 6.121 ( -8.670 -4.588 0.000) 9.809 6.121 ( 8.670 -4.588 0.000) 9.809 6.260 ( -1.744 -1.616 0.000) 2.377 6.260 ( 1.744 -1.616 0.000) 2.377 6.437 ( -0.605 1.599 0.000) 1.710 6.437 ( 0.605 1.599 0.000) 1.710 6.541 ( -12.887 8.345 0.000) 15.353 6.541 ( 12.887 8.345 0.000) 15.352 6.672 ( -9.526 0.513 0.000) 9.540 6.672 ( 9.526 0.513 0.000) 9.540 6.989 ( -8.299 4.384 0.000) 9.386 6.989 ( 8.299 4.384 0.000) 9.386 7.039 ( -8.952 10.300 0.000) 13.646 7.039 ( 8.952 10.300 0.000) 13.646 7.747 ( -0.359 -4.112 0.000) 4.127 7.747 ( 0.359 -4.112 0.000) 4.127 8.094 ( -6.127 1.778 0.000) 6.380 8.094 ( 6.127 1.778 0.000) 6.380 8.179 ( -1.629 -3.739 0.000) 4.079 8.179 ( 1.629 -3.739 0.000) 4.079 8.352 ( -3.898 -4.894 0.000) 6.257 8.352 ( 3.898 -4.894 0.000) 6.257 8.853 ( -7.290 -6.158 0.000) 9.542 8.853 ( 7.290 -6.158 0.000) 9.542 9.062 ( -5.831 -0.029 0.000) 5.831 9.062 ( 5.831 -0.029 0.000) 5.831 9.253 ( -5.283 5.472 0.000) 7.606 9.253 ( 5.283 5.472 0.000) 7.606 9.352 ( -4.658 1.440 0.000) 4.875 9.352 ( 4.658 1.440 0.000) 4.875 9.857 ( -4.288 -7.363 0.000) 8.521 9.857 ( 4.288 -7.363 0.000) 8.521 9.980 ( -4.922 -8.471 0.000) 9.797 9.980 ( 4.922 -8.471 0.000) 9.797 10.209 ( -4.798 -5.491 0.000) 7.292 10.209 ( 4.798 -5.491 0.000) 7.292 10.399 ( -3.312 -3.699 0.000) 4.965 10.399 ( 3.312 -3.699 0.000) 4.965 12.717 ( -10.012 6.995 0.000) 12.213 12.717 ( 10.012 6.995 0.000) 12.213 12.742 ( -8.961 6.083 0.000) 10.831 12.742 ( 8.961 6.083 0.000) 10.831 15.962 ( -14.338 3.201 0.000) 14.691 15.962 ( 14.338 3.201 0.000) 14.691 15.993 ( -12.084 4.351 0.000) 12.843 15.993 ( 12.084 4.351 0.000) 12.843 17.201 ( -1.990 6.220 0.000) 6.530 17.201 ( 1.990 6.220 0.000) 6.530 17.212 ( -1.301 5.771 0.000) 5.916 17.212 ( 1.301 5.771 0.000) 5.916 19.848 ( -1.303 8.618 0.000) 8.716 19.848 ( 1.303 8.618 0.000) 8.716 19.906 ( -2.724 7.458 0.000) 7.940 19.906 ( 2.724 7.458 0.000) 7.940 22.263 ( -16.481 13.953 0.000) 21.594 22.263 ( 16.481 13.953 0.000) 21.594 22.671 ( -3.234 13.997 0.000) 14.366 22.671 ( 3.234 13.997 0.000) 14.366 24.746 ( -6.409 -20.164 0.000) 21.158 24.746 ( 6.409 -20.164 0.000) 21.158 25.032 ( -12.362 -11.781 0.000) 17.077 25.032 ( 12.362 -11.781 0.000) 17.077 25.879 ( -2.514 0.572 0.000) 2.578 25.879 ( 2.514 0.572 0.000) 2.578 25.901 ( -5.092 3.446 0.000) 6.149 25.901 ( 5.092 3.446 0.000) 6.149 27.119 ( -4.889 -0.985 0.000) 4.987 27.119 ( 4.889 -0.985 0.000) 4.987 27.320 ( -15.587 -6.544 0.000) 16.905 27.320 ( 15.587 -6.544 0.000) 16.905 ======================= Grid point 27 (16/50) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 19.037 0.000) 19.037 1.430 ( 0.000 15.083 0.000) 15.083 1.478 ( 0.000 5.089 0.000) 5.089 1.729 ( 0.000 15.479 0.000) 15.479 1.975 ( 0.000 14.432 0.000) 14.432 2.124 ( 0.000 17.879 0.000) 17.879 2.193 ( 0.000 15.113 0.000) 15.113 2.268 ( 0.000 6.007 0.000) 6.007 2.391 ( 0.000 -0.609 0.000) 0.609 2.541 ( 0.000 0.158 0.000) 0.158 2.698 ( 0.000 -13.784 0.000) 13.784 2.898 ( 0.000 -9.947 0.000) 9.947 2.990 ( 0.000 -14.318 0.000) 14.318 3.134 ( 0.000 -22.487 0.000) 22.487 3.223 ( 0.000 -16.190 0.000) 16.190 3.312 ( 0.000 10.314 0.000) 10.314 3.466 ( 0.000 13.864 0.000) 13.864 3.598 ( 0.000 5.518 0.000) 5.518 3.807 ( 0.000 2.353 0.000) 2.353 3.869 ( 0.000 -12.277 0.000) 12.277 3.913 ( 0.000 -18.784 0.000) 18.784 3.985 ( 0.000 17.371 0.000) 17.371 4.051 ( 0.000 -2.474 0.000) 2.474 4.347 ( 0.000 8.443 0.000) 8.443 4.369 ( 0.000 6.954 0.000) 6.954 4.449 ( 0.000 -1.139 0.000) 1.139 4.536 ( 0.000 1.329 0.000) 1.329 4.595 ( 0.000 -5.174 0.000) 5.174 4.662 ( 0.000 5.109 0.000) 5.109 4.746 ( 0.000 -12.438 0.000) 12.438 4.862 ( 0.000 -11.996 0.000) 11.996 5.021 ( 0.000 4.642 0.000) 4.642 5.064 ( 0.000 -2.595 0.000) 2.595 5.236 ( 0.000 -11.753 0.000) 11.753 5.283 ( 0.000 -4.351 0.000) 4.351 5.603 ( 0.000 4.527 0.000) 4.527 5.608 ( 0.000 -2.765 0.000) 2.765 5.838 ( 0.000 1.931 0.000) 1.931 5.907 ( 0.000 -1.473 0.000) 1.473 6.129 ( 0.000 3.561 0.000) 3.561 6.350 ( 0.000 -13.175 0.000) 13.175 6.504 ( 0.000 6.873 0.000) 6.873 6.561 ( 0.000 -12.476 0.000) 12.476 6.827 ( 0.000 -9.874 0.000) 9.874 6.866 ( 0.000 -2.042 0.000) 2.042 6.981 ( 0.000 -6.579 0.000) 6.579 7.040 ( 0.000 -9.737 0.000) 9.737 7.092 ( 0.000 -6.112 0.000) 6.112 7.141 ( 0.000 -0.484 0.000) 0.484 7.444 ( 0.000 0.637 0.000) 0.637 7.452 ( 0.000 2.203 0.000) 2.203 7.532 ( 0.000 -4.067 0.000) 4.067 7.660 ( 0.000 0.853 0.000) 0.853 7.736 ( 0.000 -1.325 0.000) 1.325 8.115 ( 0.000 0.356 0.000) 0.356 8.261 ( 0.000 -4.532 0.000) 4.532 8.322 ( 0.000 3.434 0.000) 3.434 8.467 ( 0.000 3.073 0.000) 3.073 8.581 ( 0.000 6.599 0.000) 6.599 8.772 ( 0.000 6.432 0.000) 6.432 8.786 ( 0.000 2.696 0.000) 2.696 8.818 ( 0.000 1.689 0.000) 1.689 8.975 ( 0.000 4.239 0.000) 4.239 9.033 ( 0.000 3.602 0.000) 3.602 9.088 ( 0.000 -11.255 0.000) 11.255 9.266 ( 0.000 -1.652 0.000) 1.652 9.323 ( 0.000 -6.623 0.000) 6.623 9.367 ( 0.000 1.202 0.000) 1.202 9.409 ( 0.000 -6.810 0.000) 6.810 9.605 ( 0.000 -1.794 0.000) 1.794 9.739 ( 0.000 -8.856 0.000) 8.856 9.908 ( 0.000 4.045 0.000) 4.045 9.947 ( 0.000 -12.377 0.000) 12.377 10.175 ( 0.000 1.889 0.000) 1.889 10.234 ( 0.000 -4.604 0.000) 4.604 10.475 ( 0.000 -4.091 0.000) 4.091 12.685 ( 0.000 15.958 0.000) 15.958 12.835 ( 0.000 14.673 0.000) 14.673 13.330 ( 0.000 -9.191 0.000) 9.191 13.456 ( 0.000 -10.300 0.000) 10.300 15.342 ( 0.000 25.174 0.000) 25.174 15.533 ( 0.000 24.313 0.000) 24.313 16.600 ( 0.000 -12.691 0.000) 12.691 16.705 ( 0.000 -10.865 0.000) 10.865 16.714 ( 0.000 11.054 0.000) 11.054 16.976 ( 0.000 7.864 0.000) 7.864 17.267 ( 0.000 -0.482 0.000) 0.482 17.318 ( 0.000 0.972 0.000) 0.972 19.958 ( 0.000 4.996 0.000) 4.996 20.023 ( 0.000 2.795 0.000) 2.795 20.034 ( 0.000 -1.369 0.000) 1.369 20.068 ( 0.000 -1.847 0.000) 1.847 21.985 ( 0.000 33.165 0.000) 33.165 22.941 ( 0.000 -4.678 0.000) 4.678 23.479 ( 0.000 7.417 0.000) 7.417 23.695 ( 0.000 2.500 0.000) 2.500 23.760 ( 0.000 -0.451 0.000) 0.451 24.153 ( 0.000 -13.925 0.000) 13.925 24.200 ( 0.000 13.130 0.000) 13.130 25.264 ( 0.000 -19.273 0.000) 19.273 25.812 ( 0.000 4.440 0.000) 4.440 25.985 ( 0.000 7.576 0.000) 7.576 26.046 ( 0.000 -1.937 0.000) 1.937 26.463 ( 0.000 -8.544 0.000) 8.544 26.790 ( 0.000 11.620 0.000) 11.620 26.797 ( 0.000 7.530 0.000) 7.530 27.250 ( 0.000 -7.907 0.000) 7.907 27.910 ( 0.000 -26.240 0.000) 26.240 ======================= Grid point 28 (17/50) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 3.711 20.805 0.000) 21.133 1.340 ( -6.168 13.543 0.000) 14.881 1.566 ( 11.467 -1.734 0.000) 11.597 1.925 ( 16.962 14.032 0.000) 22.014 1.932 ( -1.222 11.320 0.000) 11.386 2.047 ( -3.320 10.257 0.000) 10.781 2.305 ( 4.377 6.959 0.000) 8.221 2.372 ( -4.790 -9.731 0.000) 10.846 2.453 ( 4.302 0.256 0.000) 4.309 2.591 ( 4.769 3.537 0.000) 5.938 2.734 ( 15.223 7.965 0.000) 17.180 2.751 ( -12.989 -4.543 0.000) 13.761 2.878 ( -5.603 -6.886 0.000) 8.877 3.047 ( -4.020 -12.506 0.000) 13.136 3.325 ( 5.615 8.649 0.000) 10.312 3.367 ( -16.978 -3.579 0.000) 17.351 3.505 ( 19.518 -9.291 0.000) 21.617 3.664 ( 4.347 3.785 0.000) 5.764 3.789 ( 0.791 1.227 0.000) 1.460 3.865 ( 4.917 -0.127 0.000) 4.919 3.895 ( 1.473 8.420 0.000) 8.548 3.938 ( 4.088 -12.810 0.000) 13.447 4.226 ( -11.557 5.790 0.000) 12.927 4.318 ( -3.777 -5.549 0.000) 6.713 4.327 ( 10.480 0.525 0.000) 10.493 4.544 ( -4.085 -9.708 0.000) 10.533 4.569 ( 6.123 0.674 0.000) 6.160 4.635 ( 15.035 1.241 0.000) 15.086 4.734 ( 0.028 -4.434 0.000) 4.434 4.754 ( 9.238 2.856 0.000) 9.670 4.895 ( 1.569 -1.228 0.000) 1.993 4.937 ( 4.195 -3.014 0.000) 5.165 5.163 ( -5.401 -4.259 0.000) 6.878 5.350 ( 3.322 -11.175 0.000) 11.659 5.375 ( 16.788 -0.534 0.000) 16.797 5.436 ( -6.652 0.726 0.000) 6.692 5.668 ( -1.523 -2.653 0.000) 3.060 5.828 ( -0.668 1.174 0.000) 1.351 5.861 ( -3.535 0.450 0.000) 3.563 6.116 ( 0.982 1.196 0.000) 1.548 6.417 ( 5.168 -7.516 0.000) 9.122 6.486 ( -3.023 2.085 0.000) 3.672 6.557 ( -0.241 -11.506 0.000) 11.509 6.707 ( -13.594 -4.980 0.000) 14.477 6.853 ( -1.507 -5.082 0.000) 5.301 6.904 ( -12.508 -4.084 0.000) 13.158 6.977 ( 4.047 -3.222 0.000) 5.173 7.126 ( 0.519 -2.056 0.000) 2.120 7.149 ( 3.266 -8.409 0.000) 9.021 7.311 ( -14.040 -3.867 0.000) 14.563 7.455 ( -7.836 2.815 0.000) 8.326 7.498 ( 1.937 -0.154 0.000) 1.943 7.683 ( 1.926 -0.867 0.000) 2.112 7.718 ( -1.916 -1.332 0.000) 2.334 8.099 ( -1.512 0.708 0.000) 1.670 8.196 ( -6.004 -0.589 0.000) 6.033 8.359 ( 3.648 1.448 0.000) 3.925 8.415 ( -6.748 0.678 0.000) 6.782 8.524 ( -5.054 2.782 0.000) 5.769 8.605 ( -8.446 2.119 0.000) 8.708 8.777 ( -4.790 1.146 0.000) 4.925 8.918 ( 4.114 3.962 0.000) 5.711 8.984 ( 0.743 4.479 0.000) 4.540 9.021 ( 0.512 -8.676 0.000) 8.691 9.137 ( 4.765 3.782 0.000) 6.083 9.291 ( 2.360 -1.191 0.000) 2.643 9.297 ( -4.842 -1.746 0.000) 5.147 9.360 ( 3.477 -4.697 0.000) 5.844 9.464 ( 3.615 -3.516 0.000) 5.043 9.610 ( 0.756 -1.728 0.000) 1.886 9.750 ( 1.093 -8.794 0.000) 8.861 9.944 ( 3.472 2.938 0.000) 4.548 9.945 ( -0.239 -11.806 0.000) 11.808 10.195 ( 1.989 1.480 0.000) 2.479 10.229 ( -0.483 -4.476 0.000) 4.502 10.454 ( -2.018 -3.993 0.000) 4.474 12.681 ( -0.042 15.067 0.000) 15.067 12.823 ( -1.033 13.743 0.000) 13.782 13.258 ( -6.986 -7.347 0.000) 10.138 13.374 ( -8.018 -8.073 0.000) 11.378 15.428 ( 8.463 22.669 0.000) 24.197 15.604 ( 7.054 22.177 0.000) 23.272 16.509 ( -6.866 -3.043 0.000) 7.510 16.620 ( -4.944 -5.067 0.000) 7.079 16.876 ( 9.636 -0.436 0.000) 9.646 17.011 ( 3.725 5.428 0.000) 6.584 17.272 ( 0.582 -0.328 0.000) 0.668 17.320 ( 0.129 0.972 0.000) 0.981 19.956 ( -0.123 4.787 0.000) 4.788 20.023 ( -0.061 2.913 0.000) 2.913 20.036 ( -1.356 -0.308 0.000) 1.391 20.042 ( -0.889 -1.085 0.000) 1.403 22.037 ( 5.335 30.819 0.000) 31.278 22.927 ( -1.526 -2.580 0.000) 2.997 23.382 ( -8.749 9.075 0.000) 12.606 23.584 ( -14.922 11.096 0.000) 18.595 23.846 ( 7.618 -3.716 0.000) 8.476 23.945 ( -0.366 -2.706 0.000) 2.731 24.484 ( 12.403 -7.828 0.000) 14.667 25.227 ( -3.853 -19.538 0.000) 19.914 25.817 ( 0.460 4.741 0.000) 4.763 25.977 ( -0.699 6.854 0.000) 6.889 26.025 ( -1.978 -0.936 0.000) 2.188 26.360 ( -8.412 -5.071 0.000) 9.822 26.827 ( 3.413 9.237 0.000) 9.847 26.888 ( 7.038 4.764 0.000) 8.499 27.236 ( -1.486 -7.193 0.000) 7.345 27.836 ( -7.569 -23.806 0.000) 24.980 ======================= Grid point 29 (18/50) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 2.346 2.901 0.000) 3.731 1.306 ( 8.220 17.670 0.000) 19.488 1.883 ( 19.852 -7.755 0.000) 21.313 1.940 ( 1.829 9.002 0.000) 9.186 1.968 ( -5.483 -2.609 0.000) 6.072 2.147 ( -11.746 -8.764 0.000) 14.655 2.215 ( -1.273 9.157 0.000) 9.245 2.306 ( -2.551 -0.353 0.000) 2.575 2.412 ( 2.643 6.893 0.000) 7.383 2.572 ( -6.599 3.754 0.000) 7.592 2.751 ( 6.834 0.580 0.000) 6.859 2.784 ( -0.987 -0.012 0.000) 0.987 2.960 ( -5.409 -2.974 0.000) 6.173 3.126 ( -0.725 -6.991 0.000) 7.028 3.187 ( 21.597 12.495 0.000) 24.951 3.517 ( -7.955 -3.773 0.000) 8.804 3.535 ( 15.550 17.258 0.000) 23.230 3.837 ( 2.677 -11.544 0.000) 11.850 3.847 ( -9.586 8.729 0.000) 12.965 3.946 ( 10.591 3.601 0.000) 11.187 4.010 ( 7.628 19.691 0.000) 21.117 4.103 ( 13.195 -7.989 0.000) 15.425 4.110 ( 4.831 0.028 0.000) 4.831 4.235 ( -1.420 -17.533 0.000) 17.591 4.430 ( 4.449 0.685 0.000) 4.501 4.501 ( 0.088 -9.398 0.000) 9.399 4.695 ( 6.235 -0.787 0.000) 6.285 4.769 ( 3.199 -0.961 0.000) 3.340 4.829 ( -13.177 4.359 0.000) 13.879 4.914 ( 12.630 -9.931 0.000) 16.067 5.011 ( 17.262 -4.109 0.000) 17.744 5.094 ( 14.872 3.771 0.000) 15.343 5.118 ( 1.287 -1.367 0.000) 1.878 5.375 ( -2.624 0.797 0.000) 2.742 5.417 ( 3.111 -11.930 0.000) 12.329 5.562 ( 2.822 -6.820 0.000) 7.381 5.569 ( -7.627 -1.610 0.000) 7.795 5.858 ( 6.315 -0.355 0.000) 6.325 5.908 ( 11.149 5.102 0.000) 12.261 6.183 ( 2.788 0.959 0.000) 2.948 6.363 ( -9.315 -4.301 0.000) 10.260 6.384 ( -13.943 -10.932 0.000) 17.717 6.471 ( -3.232 -11.602 0.000) 12.044 6.592 ( -15.860 -1.208 0.000) 15.906 6.623 ( 4.872 1.381 0.000) 5.064 6.895 ( 2.514 -5.489 0.000) 6.038 6.969 ( -16.264 -1.583 0.000) 16.341 7.064 ( -10.959 0.887 0.000) 10.995 7.098 ( 6.411 -2.691 0.000) 6.953 7.203 ( 1.361 -2.966 0.000) 3.263 7.259 ( -10.434 7.653 0.000) 12.940 7.449 ( -7.583 0.730 0.000) 7.618 7.680 ( -1.644 -2.109 0.000) 2.674 7.727 ( 2.620 -4.474 0.000) 5.185 8.066 ( -6.840 2.857 0.000) 7.413 8.069 ( -1.363 0.448 0.000) 1.435 8.229 ( -10.684 0.677 0.000) 10.705 8.411 ( -4.148 -2.133 0.000) 4.664 8.444 ( 1.415 -3.883 0.000) 4.133 8.453 ( -8.483 -2.178 0.000) 8.758 8.646 ( -7.543 -0.137 0.000) 7.545 8.891 ( -4.382 -8.991 0.000) 10.002 8.995 ( 0.371 4.022 0.000) 4.039 9.111 ( 5.685 1.017 0.000) 5.775 9.204 ( -2.342 0.381 0.000) 2.372 9.241 ( 3.790 4.749 0.000) 6.076 9.339 ( 2.284 0.002 0.000) 2.284 9.421 ( 2.114 -1.921 0.000) 2.857 9.546 ( 5.231 -2.480 0.000) 5.790 9.645 ( 3.069 -2.349 0.000) 3.865 9.773 ( 1.190 -7.913 0.000) 8.002 9.932 ( -1.367 -10.407 0.000) 10.497 10.021 ( 4.249 1.449 0.000) 4.490 10.217 ( -0.802 -3.945 0.000) 4.025 10.243 ( 2.882 0.507 0.000) 2.927 10.410 ( -2.391 -3.707 0.000) 4.411 12.695 ( 1.729 12.352 0.000) 12.472 12.804 ( -0.795 11.277 0.000) 11.305 13.098 ( -9.038 -3.460 0.000) 9.678 13.189 ( -10.606 -3.557 0.000) 11.186 15.629 ( 11.886 17.406 0.000) 21.077 15.771 ( 9.850 17.469 0.000) 20.055 16.380 ( -6.828 1.015 0.000) 6.903 16.488 ( -8.769 -0.781 0.000) 8.804 17.050 ( 8.393 -0.907 0.000) 8.441 17.107 ( 5.895 2.054 0.000) 6.243 17.286 ( 0.724 0.059 0.000) 0.727 17.320 ( -0.164 1.016 0.000) 1.029 19.957 ( 0.260 4.198 0.000) 4.206 19.987 ( -2.266 2.314 0.000) 3.239 20.018 ( -0.522 3.201 0.000) 3.243 20.043 ( -0.257 -0.314 0.000) 0.406 22.175 ( 8.916 26.017 0.000) 27.503 22.882 ( -3.423 2.787 0.000) 4.414 23.189 ( -10.816 11.339 0.000) 15.670 23.268 ( -15.156 17.905 0.000) 23.459 24.015 ( 9.912 -9.614 0.000) 13.808 24.070 ( 10.367 -9.252 0.000) 13.895 24.638 ( 4.274 -12.891 0.000) 13.581 25.120 ( -7.335 -19.565 0.000) 20.894 25.830 ( 1.035 4.648 0.000) 4.762 25.963 ( -0.640 5.633 0.000) 5.670 25.982 ( -2.346 0.479 0.000) 2.394 26.198 ( -8.109 -1.953 0.000) 8.341 26.912 ( 5.483 5.471 0.000) 7.746 27.001 ( 4.589 2.434 0.000) 5.195 27.196 ( -2.532 -5.425 0.000) 5.987 27.645 ( -11.894 -17.864 0.000) 21.461 ======================= Grid point 30 (19/50) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 8.687 -10.333 0.000) 13.499 1.487 ( 9.780 11.465 0.000) 15.070 1.817 ( -8.223 -6.251 0.000) 10.329 1.904 ( -16.069 3.851 0.000) 16.524 1.972 ( 0.487 11.298 0.000) 11.308 2.097 ( 6.222 -3.236 0.000) 7.013 2.171 ( -0.072 -4.676 0.000) 4.676 2.355 ( -0.958 0.655 0.000) 1.160 2.443 ( -3.937 5.820 0.000) 7.027 2.445 ( 4.042 -3.867 0.000) 5.594 2.728 ( -2.251 -7.350 0.000) 7.687 2.793 ( 0.633 0.656 0.000) 0.912 2.998 ( 5.679 -8.357 0.000) 10.104 3.345 ( 15.960 9.864 0.000) 18.762 3.437 ( -0.907 -3.117 0.000) 3.247 3.537 ( 11.676 11.409 0.000) 16.324 3.626 ( -6.205 1.716 0.000) 6.438 3.698 ( -0.289 4.548 0.000) 4.557 3.780 ( 4.041 12.608 0.000) 13.240 4.012 ( -5.061 16.421 0.000) 17.183 4.060 ( -10.243 14.618 0.000) 17.850 4.259 ( -0.947 -3.975 0.000) 4.086 4.275 ( 9.598 0.695 0.000) 9.623 4.361 ( 7.308 -11.736 0.000) 13.826 4.547 ( 6.604 0.965 0.000) 6.674 4.586 ( 16.036 -8.138 0.000) 17.983 4.682 ( -0.619 0.092 0.000) 0.626 4.781 ( 2.571 -6.009 0.000) 6.536 4.871 ( 5.379 -6.670 0.000) 8.569 5.085 ( 4.035 -5.719 0.000) 7.000 5.127 ( -0.217 -0.675 0.000) 0.709 5.246 ( 3.235 -2.184 0.000) 3.903 5.304 ( 1.714 -1.327 0.000) 2.167 5.402 ( 18.799 -8.805 0.000) 20.759 5.477 ( -0.227 -0.600 0.000) 0.641 5.546 ( 10.865 -3.367 0.000) 11.375 5.603 ( 0.084 -6.300 0.000) 6.301 5.983 ( -11.065 -6.297 0.000) 12.731 6.077 ( 13.014 -3.810 0.000) 13.560 6.121 ( -5.115 -2.517 0.000) 5.701 6.187 ( -8.043 -6.443 0.000) 10.306 6.276 ( -1.185 -0.181 0.000) 1.198 6.314 ( -12.398 -5.738 0.000) 13.661 6.433 ( 1.471 -12.181 0.000) 12.269 6.544 ( -4.300 -2.407 0.000) 4.928 6.756 ( -13.471 11.326 0.000) 17.600 6.872 ( -6.607 -0.502 0.000) 6.626 6.957 ( 6.527 6.390 0.000) 9.134 7.133 ( -9.352 5.280 0.000) 10.739 7.140 ( -0.555 8.978 0.000) 8.995 7.178 ( -4.415 -5.835 0.000) 7.317 7.269 ( -4.690 5.885 0.000) 7.525 7.662 ( -0.085 -2.597 0.000) 2.599 7.740 ( -1.827 -1.219 0.000) 2.196 8.003 ( 1.065 -1.848 0.000) 2.133 8.059 ( 0.664 -0.896 0.000) 1.115 8.095 ( -1.754 -0.994 0.000) 2.016 8.284 ( -8.926 -6.892 0.000) 11.277 8.287 ( -8.120 -3.826 0.000) 8.976 8.373 ( -8.445 -3.601 0.000) 9.180 8.618 ( 3.979 -4.100 0.000) 5.714 8.800 ( -4.917 -9.489 0.000) 10.687 9.006 ( 1.078 1.597 0.000) 1.926 9.101 ( -3.515 -4.038 0.000) 5.354 9.263 ( 5.863 6.202 0.000) 8.534 9.311 ( 3.045 2.138 0.000) 3.721 9.366 ( 0.484 0.731 0.000) 0.876 9.424 ( -1.815 0.273 0.000) 1.835 9.657 ( 6.029 -1.943 0.000) 6.335 9.721 ( 4.670 -4.366 0.000) 6.393 9.785 ( -0.273 -5.625 0.000) 5.631 9.889 ( -3.255 -8.651 0.000) 9.243 10.096 ( 3.597 0.400 0.000) 3.619 10.195 ( -1.620 -2.608 0.000) 3.070 10.296 ( 2.640 -0.805 0.000) 2.760 10.371 ( -1.704 -3.217 0.000) 3.641 12.749 ( 3.945 8.691 0.000) 9.545 12.802 ( 0.883 8.022 0.000) 8.070 12.942 ( -7.066 0.645 0.000) 7.095 12.999 ( -9.128 0.936 0.000) 9.176 15.856 ( 11.872 11.847 0.000) 16.771 15.957 ( 9.517 12.441 0.000) 15.664 16.245 ( -7.741 3.457 0.000) 8.478 16.305 ( -10.011 3.968 0.000) 10.769 17.185 ( 5.721 -0.175 0.000) 5.723 17.211 ( 4.685 0.884 0.000) 4.768 17.293 ( -0.159 0.375 0.000) 0.407 17.309 ( -1.146 1.101 0.000) 1.589 19.963 ( -0.187 3.610 0.000) 3.615 19.969 ( 0.985 3.423 0.000) 3.562 20.002 ( -1.103 3.428 0.000) 3.601 20.028 ( -1.311 0.934 0.000) 1.610 22.364 ( 10.954 21.272 0.000) 23.927 22.778 ( -8.306 10.328 0.000) 13.254 23.017 ( -6.001 12.666 0.000) 14.016 23.052 ( -7.569 17.861 0.000) 19.398 24.203 ( 9.333 -15.352 0.000) 17.967 24.271 ( 9.167 -16.600 0.000) 18.963 24.677 ( 1.366 -12.996 0.000) 13.068 24.954 ( -10.015 -17.872 0.000) 20.487 25.858 ( 1.942 3.220 0.000) 3.760 25.940 ( -2.062 1.060 0.000) 2.318 25.958 ( 0.230 4.946 0.000) 4.951 26.064 ( -5.926 1.159 0.000) 6.038 27.032 ( 6.974 1.476 0.000) 7.128 27.066 ( 2.830 0.141 0.000) 2.834 27.146 ( -2.643 -3.200 0.000) 4.150 27.412 ( -12.154 -11.005 0.000) 16.396 ======================= Grid point 31 (20/50) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -5.393 -10.292 0.000) 11.619 1.575 ( 5.393 -10.292 0.000) 11.620 1.720 ( -0.471 9.091 0.000) 9.104 1.720 ( 0.471 9.091 0.000) 9.104 2.015 ( -6.306 4.272 0.000) 7.617 2.015 ( 6.306 4.272 0.000) 7.617 2.258 ( -8.994 -3.484 0.000) 9.645 2.258 ( 8.994 -3.484 0.000) 9.645 2.470 ( -4.376 -0.904 0.000) 4.469 2.470 ( 4.377 -0.904 0.000) 4.469 2.771 ( -3.945 -4.259 0.000) 5.805 2.771 ( 3.945 -4.259 0.000) 5.805 3.171 ( -15.037 -12.657 0.000) 19.655 3.171 ( 15.037 -12.656 0.000) 19.655 3.622 ( -1.962 13.114 0.000) 13.260 3.622 ( 1.962 13.114 0.000) 13.260 3.706 ( -21.009 12.479 0.000) 24.436 3.706 ( 21.009 12.479 0.000) 24.436 3.879 ( -7.476 14.083 0.000) 15.944 3.879 ( 7.476 14.083 0.000) 15.944 4.015 ( -21.785 4.437 0.000) 22.232 4.015 ( 21.785 4.437 0.000) 22.232 4.412 ( -2.686 -2.832 0.000) 3.903 4.412 ( 2.686 -2.832 0.000) 3.903 4.646 ( -3.305 -0.909 0.000) 3.428 4.646 ( 3.305 -0.909 0.000) 3.428 4.805 ( -0.475 -13.009 0.000) 13.017 4.805 ( 0.475 -13.009 0.000) 13.017 5.028 ( -10.571 0.513 0.000) 10.583 5.028 ( 10.571 0.513 0.000) 10.583 5.208 ( -10.258 -2.023 0.000) 10.456 5.208 ( 10.258 -2.023 0.000) 10.456 5.437 ( -0.907 -7.129 0.000) 7.187 5.437 ( 0.907 -7.129 0.000) 7.187 5.569 ( -14.274 -6.689 0.000) 15.764 5.569 ( 14.274 -6.689 0.000) 15.764 5.822 ( -12.894 -0.634 0.000) 12.910 5.822 ( 12.894 -0.634 0.000) 12.910 6.021 ( -9.416 -4.594 0.000) 10.477 6.021 ( 9.416 -4.594 0.000) 10.477 6.145 ( -5.392 -9.760 0.000) 11.151 6.145 ( 5.392 -9.761 0.000) 11.151 6.361 ( -9.386 -9.007 0.000) 13.009 6.361 ( 9.386 -9.007 0.000) 13.009 6.700 ( -7.428 3.645 0.000) 8.274 6.700 ( 7.428 3.645 0.000) 8.274 6.802 ( -21.286 12.832 0.000) 24.854 6.802 ( 21.286 12.832 0.000) 24.854 7.043 ( -5.501 1.636 0.000) 5.740 7.043 ( 5.501 1.636 0.000) 5.740 7.236 ( -4.990 7.824 0.000) 9.280 7.236 ( 4.990 7.824 0.000) 9.280 7.687 ( -2.759 -1.680 0.000) 3.231 7.687 ( 2.759 -1.680 0.000) 3.231 8.082 ( -3.457 -2.962 0.000) 4.553 8.082 ( 3.457 -2.962 0.000) 4.553 8.111 ( -3.129 -3.927 0.000) 5.021 8.111 ( 3.129 -3.927 0.000) 5.021 8.233 ( -4.787 -5.197 0.000) 7.065 8.233 ( 4.787 -5.197 0.000) 7.065 8.708 ( -4.936 -7.683 0.000) 9.132 8.708 ( 4.936 -7.683 0.000) 9.132 9.041 ( -2.624 -1.704 0.000) 3.128 9.041 ( 2.624 -1.704 0.000) 3.128 9.355 ( -1.727 1.892 0.000) 2.562 9.355 ( 1.727 1.892 0.000) 2.562 9.363 ( -4.265 2.255 0.000) 4.824 9.363 ( 4.265 2.255 0.000) 4.824 9.751 ( -3.500 -2.985 0.000) 4.600 9.751 ( 3.500 -2.985 0.000) 4.600 9.811 ( -4.695 -6.838 0.000) 8.295 9.811 ( 4.695 -6.838 0.000) 8.295 10.155 ( -2.610 -0.897 0.000) 2.760 10.155 ( 2.610 -0.897 0.000) 2.760 10.339 ( -1.881 -2.218 0.000) 2.909 10.339 ( 1.881 -2.218 0.000) 2.909 12.837 ( -4.490 4.656 0.000) 6.468 12.837 ( 4.490 4.656 0.000) 6.468 12.854 ( -5.661 4.737 0.000) 7.382 12.854 ( 5.661 4.737 0.000) 7.382 16.071 ( -10.645 6.787 0.000) 12.625 16.071 ( 10.645 6.787 0.000) 12.625 16.128 ( -8.787 8.250 0.000) 12.053 16.128 ( 8.787 8.250 0.000) 12.053 17.267 ( -2.975 0.345 0.000) 2.995 17.267 ( 2.975 0.345 0.000) 2.995 17.277 ( -2.274 0.980 0.000) 2.477 17.277 ( 2.274 0.980 0.000) 2.477 19.974 ( -0.969 3.863 0.000) 3.983 19.974 ( 0.969 3.863 0.000) 3.983 19.999 ( -1.411 2.129 0.000) 2.554 19.999 ( 1.411 2.129 0.000) 2.554 22.580 ( -11.567 16.616 0.000) 20.245 22.580 ( 11.567 16.616 0.000) 20.245 22.974 ( -0.980 15.087 0.000) 15.119 22.974 ( 0.980 15.087 0.000) 15.119 24.335 ( -3.167 -19.686 0.000) 19.940 24.335 ( 3.167 -19.686 0.000) 19.940 24.766 ( -8.636 -13.785 0.000) 16.267 24.766 ( 8.636 -13.785 0.000) 16.267 25.900 ( -2.274 1.407 0.000) 2.675 25.900 ( 2.274 1.407 0.000) 2.675 25.982 ( -2.631 4.027 0.000) 4.810 25.982 ( 2.631 4.027 0.000) 4.810 27.101 ( -2.172 -0.808 0.000) 2.318 27.101 ( 2.172 -0.808 0.000) 2.318 27.201 ( -9.924 -4.913 0.000) 11.073 27.201 ( 9.924 -4.913 0.000) 11.073 ======================= Grid point 36 (21/50) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.000 5.742 0.000) 5.742 1.485 ( 0.000 -9.145 0.000) 9.145 1.841 ( 0.000 20.570 0.000) 20.570 2.072 ( 0.000 17.449 0.000) 17.449 2.097 ( 0.000 -4.074 0.000) 4.074 2.309 ( 0.000 -0.417 0.000) 0.417 2.380 ( 0.000 1.699 0.000) 1.699 2.383 ( 0.000 3.959 0.000) 3.959 2.413 ( 0.000 10.524 0.000) 10.524 2.426 ( 0.000 -8.068 0.000) 8.068 2.491 ( 0.000 -4.085 0.000) 4.085 2.675 ( 0.000 -11.963 0.000) 11.963 2.719 ( 0.000 -10.248 0.000) 10.248 2.721 ( 0.000 -13.771 0.000) 13.771 3.126 ( 0.000 6.193 0.000) 6.193 3.371 ( 0.000 -13.352 0.000) 13.352 3.448 ( 0.000 2.907 0.000) 2.907 3.574 ( 0.000 -11.471 0.000) 11.471 3.738 ( 0.000 0.716 0.000) 0.716 3.788 ( 0.000 0.938 0.000) 0.938 3.971 ( 0.000 12.703 0.000) 12.703 4.117 ( 0.000 0.995 0.000) 0.995 4.243 ( 0.000 15.929 0.000) 15.929 4.415 ( 0.000 -0.605 0.000) 0.605 4.431 ( 0.000 0.091 0.000) 0.091 4.468 ( 0.000 -4.154 0.000) 4.154 4.512 ( 0.000 -10.347 0.000) 10.347 4.593 ( 0.000 -14.521 0.000) 14.521 4.632 ( 0.000 7.029 0.000) 7.029 4.668 ( 0.000 8.654 0.000) 8.654 4.963 ( 0.000 15.322 0.000) 15.322 5.088 ( 0.000 -0.306 0.000) 0.306 5.098 ( 0.000 2.940 0.000) 2.940 5.168 ( 0.000 -7.265 0.000) 7.265 5.289 ( 0.000 20.918 0.000) 20.918 5.559 ( 0.000 -4.442 0.000) 4.442 5.725 ( 0.000 8.292 0.000) 8.292 5.902 ( 0.000 7.179 0.000) 7.179 5.931 ( 0.000 7.105 0.000) 7.105 6.009 ( 0.000 -19.049 0.000) 19.049 6.217 ( 0.000 -18.958 0.000) 18.958 6.264 ( 0.000 -25.421 0.000) 25.421 6.302 ( 0.000 14.414 0.000) 14.414 6.674 ( 0.000 -20.857 0.000) 20.857 6.807 ( 0.000 7.494 0.000) 7.494 6.847 ( 0.000 0.170 0.000) 0.170 6.879 ( 0.000 -3.295 0.000) 3.295 6.962 ( 0.000 -7.174 0.000) 7.174 7.283 ( 0.000 8.382 0.000) 8.382 7.430 ( 0.000 -6.234 0.000) 6.234 7.451 ( 0.000 0.069 0.000) 0.069 7.455 ( 0.000 -0.479 0.000) 0.479 7.698 ( 0.000 2.240 0.000) 2.240 7.729 ( 0.000 -0.613 0.000) 0.613 8.132 ( 0.000 1.531 0.000) 1.531 8.180 ( 0.000 -3.327 0.000) 3.327 8.404 ( 0.000 4.690 0.000) 4.690 8.484 ( 0.000 -2.148 0.000) 2.148 8.703 ( 0.000 5.259 0.000) 5.259 8.790 ( 0.000 -3.699 0.000) 3.699 8.834 ( 0.000 1.643 0.000) 1.643 8.843 ( 0.000 0.634 0.000) 0.634 9.038 ( 0.000 5.405 0.000) 5.405 9.055 ( 0.000 3.041 0.000) 3.041 9.080 ( 0.000 0.666 0.000) 0.666 9.179 ( 0.000 -7.554 0.000) 7.554 9.247 ( 0.000 0.211 0.000) 0.211 9.291 ( 0.000 -4.356 0.000) 4.356 9.435 ( 0.000 5.379 0.000) 5.379 9.570 ( 0.000 -7.838 0.000) 7.838 9.616 ( 0.000 3.024 0.000) 3.024 9.732 ( 0.000 -8.580 0.000) 8.580 10.010 ( 0.000 5.802 0.000) 5.802 10.128 ( 0.000 -5.812 0.000) 5.812 10.255 ( 0.000 5.491 0.000) 5.491 10.373 ( 0.000 -5.876 0.000) 5.876 12.957 ( 0.000 11.457 0.000) 11.457 13.081 ( 0.000 10.259 0.000) 10.259 13.155 ( 0.000 -8.836 0.000) 8.836 13.266 ( 0.000 -8.927 0.000) 8.927 15.842 ( 0.000 24.088 0.000) 24.088 16.010 ( 0.000 22.780 0.000) 22.780 16.280 ( 0.000 -19.262 0.000) 19.262 16.419 ( 0.000 -17.686 0.000) 17.686 16.964 ( 0.000 12.706 0.000) 12.706 17.141 ( 0.000 8.124 0.000) 8.124 17.179 ( 0.000 -8.082 0.000) 8.082 17.277 ( 0.000 -4.855 0.000) 4.855 20.020 ( 0.000 1.440 0.000) 1.440 20.025 ( 0.000 0.294 0.000) 0.294 20.043 ( 0.000 -0.243 0.000) 0.243 20.044 ( 0.000 -0.622 0.000) 0.622 22.504 ( 0.000 19.567 0.000) 19.567 22.796 ( 0.000 -10.338 0.000) 10.338 23.656 ( 0.000 10.250 0.000) 10.250 23.733 ( 0.000 1.300 0.000) 1.300 23.751 ( 0.000 -0.584 0.000) 0.584 23.886 ( 0.000 -12.592 0.000) 12.592 24.504 ( 0.000 17.042 0.000) 17.042 24.871 ( 0.000 -19.443 0.000) 19.443 25.904 ( 0.000 4.584 0.000) 4.584 25.989 ( 0.000 -3.696 0.000) 3.696 26.139 ( 0.000 7.814 0.000) 7.814 26.297 ( 0.000 -8.048 0.000) 8.048 26.946 ( 0.000 7.461 0.000) 7.461 27.069 ( 0.000 16.166 0.000) 16.166 27.095 ( 0.000 -7.556 0.000) 7.556 27.439 ( 0.000 -20.955 0.000) 20.955 ======================= Grid point 37 (22/50) ======================= q-point: ( 0.12 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 7.784 2.424 0.000) 8.153 1.453 ( -2.858 -2.600 0.000) 3.864 1.741 ( -4.824 14.812 0.000) 15.578 1.989 ( -8.958 -10.183 0.000) 13.562 2.089 ( -11.633 5.948 0.000) 13.065 2.227 ( 9.730 15.024 0.000) 17.900 2.319 ( -5.665 -13.051 0.000) 14.227 2.378 ( -3.023 10.585 0.000) 11.009 2.459 ( 4.859 7.331 0.000) 8.796 2.508 ( 5.599 -8.418 0.000) 10.110 2.656 ( 0.579 -4.991 0.000) 5.024 2.677 ( 5.628 -8.868 0.000) 10.503 2.783 ( 7.423 -5.117 0.000) 9.015 2.857 ( 16.043 -3.760 0.000) 16.478 3.296 ( 15.774 -2.201 0.000) 15.927 3.358 ( -3.710 -3.594 0.000) 5.166 3.518 ( -7.940 -1.170 0.000) 8.026 3.549 ( 10.360 4.350 0.000) 11.236 3.734 ( -0.759 -3.044 0.000) 3.137 3.861 ( 10.842 -6.652 0.000) 12.720 3.979 ( 1.671 9.591 0.000) 9.735 4.057 ( 0.600 3.205 0.000) 3.260 4.231 ( -8.247 0.939 0.000) 8.301 4.278 ( -10.347 -3.838 0.000) 11.036 4.405 ( 8.308 0.084 0.000) 8.309 4.419 ( -4.256 -3.293 0.000) 5.382 4.617 ( 10.859 4.788 0.000) 11.868 4.679 ( 4.880 12.535 0.000) 13.452 4.731 ( 12.317 -2.717 0.000) 12.613 4.926 ( 6.901 0.690 0.000) 6.936 4.926 ( 3.978 2.953 0.000) 4.954 5.058 ( -2.540 -2.138 0.000) 3.321 5.136 ( 5.946 14.238 0.000) 15.429 5.179 ( 0.275 -1.736 0.000) 1.758 5.403 ( 6.300 4.159 0.000) 7.548 5.465 ( -8.542 0.898 0.000) 8.589 5.652 ( -5.273 2.407 0.000) 5.797 5.844 ( -1.681 -5.795 0.000) 6.034 5.919 ( -0.865 7.938 0.000) 7.985 6.028 ( 2.836 -1.988 0.000) 3.463 6.202 ( -0.949 -17.492 0.000) 17.517 6.341 ( 6.190 -20.162 0.000) 21.091 6.412 ( 3.733 7.439 0.000) 8.323 6.589 ( -11.398 -8.282 0.000) 14.089 6.676 ( -7.487 0.891 0.000) 7.540 6.788 ( 4.545 -10.536 0.000) 11.474 7.011 ( 6.129 1.782 0.000) 6.383 7.073 ( 4.761 -3.376 0.000) 5.837 7.087 ( -12.098 5.356 0.000) 13.231 7.205 ( -16.416 -5.802 0.000) 17.411 7.479 ( -2.534 0.073 0.000) 2.535 7.484 ( -0.334 -0.684 0.000) 0.761 7.704 ( -0.331 1.778 0.000) 1.808 7.721 ( -1.714 0.284 0.000) 1.737 8.118 ( -1.390 1.437 0.000) 1.999 8.158 ( -2.247 -2.432 0.000) 3.311 8.404 ( -0.099 2.849 0.000) 2.851 8.440 ( -5.130 0.207 0.000) 5.134 8.580 ( -9.995 2.425 0.000) 10.285 8.615 ( -10.716 -1.134 0.000) 10.776 8.798 ( -6.501 1.272 0.000) 6.624 8.848 ( -6.624 -4.486 0.000) 8.000 9.025 ( 5.968 3.487 0.000) 6.913 9.051 ( 1.196 1.410 0.000) 1.849 9.217 ( 7.014 3.128 0.000) 7.680 9.267 ( 3.149 -1.401 0.000) 3.447 9.268 ( -1.352 -1.247 0.000) 1.839 9.275 ( 5.992 -3.028 0.000) 6.714 9.464 ( 2.854 3.710 0.000) 4.681 9.584 ( 1.473 -7.583 0.000) 7.724 9.624 ( 0.945 3.224 0.000) 3.359 9.740 ( 0.739 -8.287 0.000) 8.320 10.027 ( 1.731 4.947 0.000) 5.242 10.131 ( 0.311 -5.234 0.000) 5.244 10.260 ( 0.572 4.583 0.000) 4.618 10.361 ( -1.127 -5.149 0.000) 5.270 12.935 ( -1.951 10.525 0.000) 10.704 13.052 ( -2.838 9.381 0.000) 9.801 13.113 ( -4.095 -7.627 0.000) 8.657 13.217 ( -4.812 -7.705 0.000) 9.085 15.886 ( 4.323 22.230 0.000) 22.646 16.047 ( 3.531 21.261 0.000) 21.552 16.284 ( 0.305 -16.892 0.000) 16.894 16.421 ( -0.105 -15.337 0.000) 15.337 17.000 ( 3.685 10.300 0.000) 10.940 17.149 ( 0.920 7.525 0.000) 7.581 17.191 ( 1.207 -7.537 0.000) 7.633 17.279 ( 0.197 -4.782 0.000) 4.786 20.015 ( -0.541 1.357 0.000) 1.461 20.028 ( -0.358 -0.322 0.000) 0.482 20.035 ( -0.272 0.276 0.000) 0.388 20.045 ( 0.156 -0.241 0.000) 0.287 22.534 ( 3.133 19.136 0.000) 19.390 22.814 ( 1.864 -9.310 0.000) 9.494 23.583 ( -6.966 10.678 0.000) 12.749 23.717 ( -6.165 2.338 0.000) 6.594 23.786 ( 3.183 -2.196 0.000) 3.867 23.817 ( -1.273 -8.794 0.000) 8.885 24.528 ( 1.594 11.009 0.000) 11.124 24.838 ( -3.390 -18.529 0.000) 18.836 25.912 ( 0.610 4.477 0.000) 4.518 25.987 ( -0.275 -2.906 0.000) 2.919 26.114 ( -2.336 6.725 0.000) 7.119 26.244 ( -4.851 -6.241 0.000) 7.904 26.974 ( 2.333 5.958 0.000) 6.399 27.081 ( 1.147 13.936 0.000) 13.983 27.098 ( 0.174 -6.525 0.000) 6.528 27.409 ( -3.094 -18.869 0.000) 19.121 ======================= Grid point 38 (23/50) ======================= q-point: ( 0.25 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -1.857 8.644 0.000) 8.841 1.548 ( 10.413 1.817 0.000) 10.570 1.719 ( 1.069 -3.008 0.000) 3.193 1.811 ( -7.428 -7.480 0.000) 10.542 1.987 ( 0.149 3.227 0.000) 3.230 2.165 ( -6.763 -11.655 0.000) 13.475 2.308 ( -4.134 12.759 0.000) 13.412 2.370 ( 4.394 6.292 0.000) 7.675 2.513 ( 0.076 1.359 0.000) 1.362 2.549 ( -1.640 -4.327 0.000) 4.627 2.692 ( 1.522 -2.680 0.000) 3.082 2.738 ( 2.564 -4.672 0.000) 5.329 2.919 ( -3.713 3.587 0.000) 5.162 3.145 ( 7.849 -14.567 0.000) 16.547 3.276 ( 5.518 15.992 0.000) 16.917 3.457 ( 4.659 2.821 0.000) 5.447 3.573 ( 2.022 -9.912 0.000) 10.116 3.664 ( 11.705 -18.993 0.000) 22.310 3.837 ( 10.512 11.252 0.000) 15.399 3.966 ( -6.899 3.020 0.000) 7.532 4.083 ( 8.144 -4.256 0.000) 9.189 4.101 ( 8.861 4.146 0.000) 9.783 4.185 ( 6.291 -2.204 0.000) 6.666 4.256 ( 6.427 -0.482 0.000) 6.445 4.469 ( 8.027 7.981 0.000) 11.319 4.640 ( 17.485 4.981 0.000) 18.181 4.724 ( 3.211 7.483 0.000) 8.143 4.835 ( 7.328 10.637 0.000) 12.917 4.908 ( -2.682 3.096 0.000) 4.096 4.917 ( 4.629 -1.260 0.000) 4.798 4.941 ( 0.072 3.286 0.000) 3.287 5.105 ( -4.189 -4.949 0.000) 6.483 5.163 ( 5.833 -3.649 0.000) 6.881 5.233 ( 0.501 3.118 0.000) 3.158 5.420 ( 4.331 3.859 0.000) 5.801 5.460 ( 4.120 -2.491 0.000) 4.814 5.557 ( -3.944 3.914 0.000) 5.556 5.900 ( 2.124 -20.803 0.000) 20.911 5.915 ( 1.402 7.529 0.000) 7.659 6.150 ( 10.230 6.214 0.000) 11.970 6.172 ( -1.688 -9.443 0.000) 9.593 6.250 ( -13.752 -0.800 0.000) 13.776 6.283 ( -12.324 -3.147 0.000) 12.720 6.496 ( -6.726 -13.857 0.000) 15.403 6.643 ( -8.163 0.763 0.000) 8.199 6.688 ( -1.530 -7.262 0.000) 7.422 6.982 ( 0.242 3.175 0.000) 3.184 7.063 ( 0.403 -2.408 0.000) 2.441 7.093 ( -2.889 0.995 0.000) 3.055 7.117 ( 7.643 -3.491 0.000) 8.402 7.370 ( -7.850 3.452 0.000) 8.575 7.425 ( -5.195 -2.566 0.000) 5.794 7.672 ( -2.544 0.577 0.000) 2.609 7.679 ( -1.327 -0.307 0.000) 1.362 8.083 ( -2.097 0.966 0.000) 2.308 8.100 ( -3.853 -0.125 0.000) 3.855 8.274 ( -11.682 3.806 0.000) 12.287 8.354 ( -9.485 -3.856 0.000) 10.239 8.407 ( -4.464 0.471 0.000) 4.489 8.427 ( -9.343 -0.998 0.000) 9.396 8.649 ( -7.379 1.137 0.000) 7.466 8.722 ( -5.727 -6.515 0.000) 8.674 9.057 ( -1.053 2.166 0.000) 2.408 9.090 ( -0.743 -1.513 0.000) 1.685 9.277 ( 3.908 4.224 0.000) 5.754 9.318 ( 2.744 3.035 0.000) 4.091 9.330 ( 3.216 -1.136 0.000) 3.410 9.375 ( 3.615 -2.700 0.000) 4.512 9.544 ( 5.531 2.209 0.000) 5.956 9.629 ( 3.317 -6.114 0.000) 6.956 9.653 ( 2.074 2.923 0.000) 3.584 9.754 ( 0.606 -7.073 0.000) 7.099 10.070 ( 2.671 3.222 0.000) 4.185 10.141 ( 0.745 -3.725 0.000) 3.799 10.276 ( 1.031 2.572 0.000) 2.772 10.337 ( -1.148 -3.455 0.000) 3.641 12.898 ( -1.672 7.957 0.000) 8.131 12.987 ( -3.632 7.228 0.000) 8.089 13.021 ( -5.095 -4.660 0.000) 6.905 13.105 ( -6.463 -4.896 0.000) 8.108 15.987 ( 5.900 17.430 0.000) 18.402 16.126 ( 4.404 16.978 0.000) 17.540 16.282 ( -0.805 -10.883 0.000) 10.913 16.401 ( -2.205 -9.291 0.000) 9.549 17.091 ( 5.426 5.468 0.000) 7.703 17.181 ( 2.432 5.172 0.000) 5.716 17.221 ( 1.811 -5.981 0.000) 6.249 17.284 ( 0.281 -4.212 0.000) 4.222 20.004 ( -0.445 0.900 0.000) 1.004 20.008 ( -0.954 0.270 0.000) 0.992 20.040 ( 0.123 0.225 0.000) 0.256 20.045 ( -0.180 0.035 0.000) 0.183 22.619 ( 5.692 17.740 0.000) 18.631 22.860 ( 2.724 -6.107 0.000) 6.687 23.420 ( -9.450 10.713 0.000) 14.285 23.512 ( -11.889 4.570 0.000) 12.737 23.863 ( 4.884 -4.667 0.000) 6.755 23.881 ( 5.432 -7.353 0.000) 9.142 24.539 ( -0.553 3.432 0.000) 3.476 24.750 ( -5.682 -16.155 0.000) 17.125 25.919 ( 0.090 3.875 0.000) 3.876 25.974 ( -1.105 -1.497 0.000) 1.861 26.068 ( -2.104 4.659 0.000) 5.113 26.147 ( -4.790 -3.216 0.000) 5.770 27.016 ( 2.053 4.127 0.000) 4.609 27.098 ( -0.264 -4.426 0.000) 4.434 27.102 ( 0.815 8.584 0.000) 8.622 27.328 ( -5.172 -13.696 0.000) 14.640 ======================= Grid point 39 (24/50) ======================= q-point: ( 0.38 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 1.124 9.449 0.000) 9.516 1.624 ( -7.135 -2.920 0.000) 7.710 1.780 ( 4.750 1.130 0.000) 4.882 1.790 ( 10.064 -6.895 0.000) 12.200 2.057 ( 5.999 1.431 0.000) 6.167 2.157 ( 4.051 -2.675 0.000) 4.854 2.233 ( -3.438 12.710 0.000) 13.167 2.422 ( 3.705 -1.660 0.000) 4.060 2.440 ( -10.178 5.252 0.000) 11.453 2.487 ( -3.441 -0.632 0.000) 3.498 2.594 ( -9.788 2.487 0.000) 10.099 2.770 ( 0.305 -2.633 0.000) 2.651 2.799 ( -1.201 -6.161 0.000) 6.277 3.012 ( -16.744 -26.866 0.000) 31.657 3.459 ( 9.456 2.912 0.000) 9.894 3.613 ( 2.738 -10.995 0.000) 11.331 3.759 ( 21.430 11.588 0.000) 24.363 3.865 ( 0.024 12.423 0.000) 12.423 3.894 ( 6.066 0.248 0.000) 6.071 4.015 ( 10.139 0.408 0.000) 10.147 4.250 ( 7.852 -7.694 0.000) 10.993 4.252 ( -1.052 1.684 0.000) 1.986 4.305 ( 9.672 1.715 0.000) 9.823 4.436 ( 6.152 -6.877 0.000) 9.227 4.530 ( -0.064 12.837 0.000) 12.837 4.707 ( -5.294 -0.087 0.000) 5.294 4.810 ( 0.427 16.633 0.000) 16.639 4.867 ( 3.091 20.164 0.000) 20.399 4.977 ( 4.835 11.106 0.000) 12.113 5.032 ( 11.073 1.769 0.000) 11.214 5.091 ( 2.379 -4.346 0.000) 4.955 5.188 ( -1.503 -6.191 0.000) 6.371 5.217 ( 23.341 -8.446 0.000) 24.822 5.219 ( 1.182 -7.691 0.000) 7.781 5.461 ( -2.676 5.618 0.000) 6.223 5.542 ( -1.460 0.267 0.000) 1.484 5.597 ( 11.421 2.878 0.000) 11.778 5.794 ( -7.645 -16.118 0.000) 17.839 5.981 ( -15.392 -4.934 0.000) 16.163 6.008 ( 6.741 -3.408 0.000) 7.553 6.047 ( -11.226 -4.099 0.000) 11.951 6.147 ( -2.342 -9.793 0.000) 10.069 6.220 ( -15.255 -2.198 0.000) 15.412 6.245 ( -5.488 -4.986 0.000) 7.415 6.616 ( 13.552 8.293 0.000) 15.888 6.794 ( 2.370 -7.670 0.000) 8.028 6.921 ( -8.871 5.959 0.000) 10.687 7.035 ( -0.423 -6.584 0.000) 6.598 7.091 ( 0.591 5.749 0.000) 5.780 7.164 ( -3.001 -1.471 0.000) 3.342 7.296 ( 2.204 5.789 0.000) 6.194 7.349 ( -2.931 0.921 0.000) 3.073 7.644 ( -0.038 0.627 0.000) 0.628 7.683 ( 1.389 -3.206 0.000) 3.494 8.011 ( -5.137 3.005 0.000) 5.951 8.050 ( -1.036 -0.232 0.000) 1.062 8.089 ( -5.019 -0.120 0.000) 5.021 8.143 ( -10.808 -6.071 0.000) 12.396 8.252 ( -8.608 0.392 0.000) 8.617 8.296 ( -7.925 -3.650 0.000) 8.725 8.574 ( -0.786 0.183 0.000) 0.807 8.636 ( -3.454 -6.100 0.000) 7.010 9.026 ( -1.617 0.640 0.000) 1.739 9.044 ( -2.711 -1.583 0.000) 3.139 9.335 ( 0.835 1.321 0.000) 1.563 9.359 ( -0.092 -1.011 0.000) 1.015 9.373 ( 3.902 3.818 0.000) 5.459 9.422 ( 1.488 -1.052 0.000) 1.823 9.652 ( 5.206 0.833 0.000) 5.272 9.693 ( 2.785 -3.444 0.000) 4.429 9.695 ( 2.111 1.418 0.000) 2.543 9.757 ( -0.516 -4.603 0.000) 4.631 10.119 ( 2.239 1.599 0.000) 2.752 10.153 ( 0.372 -1.818 0.000) 1.856 10.296 ( 0.991 0.676 0.000) 1.200 10.321 ( -0.605 -1.848 0.000) 1.944 12.882 ( 0.189 4.618 0.000) 4.622 12.928 ( -2.241 4.641 0.000) 5.154 12.939 ( -3.289 -1.239 0.000) 3.514 12.991 ( -5.209 -1.719 0.000) 5.486 16.096 ( 5.409 10.987 0.000) 12.246 16.204 ( 3.749 10.957 0.000) 11.581 16.251 ( -2.467 -3.735 0.000) 4.476 16.342 ( -3.739 -2.023 0.000) 4.251 17.187 ( 4.367 1.540 0.000) 4.631 17.232 ( 2.626 1.864 0.000) 3.220 17.250 ( 0.954 -3.821 0.000) 3.939 17.285 ( -0.261 -2.778 0.000) 2.791 20.001 ( 0.216 0.635 0.000) 0.670 20.003 ( 0.357 0.451 0.000) 0.575 20.034 ( -0.714 0.175 0.000) 0.735 20.035 ( -0.913 0.357 0.000) 0.981 22.741 ( 6.903 14.974 0.000) 16.489 22.901 ( 0.862 -0.073 0.000) 0.865 23.259 ( -6.563 10.097 0.000) 12.043 23.317 ( -8.277 6.326 0.000) 10.417 23.959 ( 4.819 -7.196 0.000) 8.660 23.983 ( 4.510 -9.820 0.000) 10.806 24.519 ( -0.811 -1.740 0.000) 1.919 24.634 ( -6.192 -12.510 0.000) 13.958 25.918 ( -0.042 2.442 0.000) 2.443 25.948 ( -1.509 -0.498 0.000) 1.589 26.042 ( -0.678 3.081 0.000) 3.154 26.075 ( -2.703 -0.322 0.000) 2.723 27.058 ( 2.492 1.197 0.000) 2.764 27.091 ( -0.287 -2.219 0.000) 2.238 27.107 ( -0.107 4.114 0.000) 4.116 27.225 ( -5.466 -7.640 0.000) 9.393 ======================= Grid point 40 (25/50) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -6.980 -0.847 0.000) 7.031 1.468 ( 6.980 -0.848 0.000) 7.031 1.907 ( -2.413 6.530 0.000) 6.961 1.907 ( 2.413 6.530 0.000) 6.962 2.145 ( -3.767 6.414 0.000) 7.439 2.145 ( 3.767 6.414 0.000) 7.439 2.234 ( -5.759 5.439 0.000) 7.922 2.234 ( 5.759 5.439 0.000) 7.922 2.474 ( -2.758 -0.412 0.000) 2.789 2.474 ( 2.758 -0.412 0.000) 2.789 2.629 ( -15.772 -14.043 0.000) 21.117 2.629 ( 15.772 -14.043 0.000) 21.117 2.806 ( -1.649 -11.883 0.000) 11.997 2.806 ( 1.649 -11.883 0.000) 11.996 3.598 ( -4.169 -8.212 0.000) 9.209 3.598 ( 4.169 -8.212 0.000) 9.209 3.904 ( -5.630 7.587 0.000) 9.448 3.904 ( 5.630 7.587 0.000) 9.448 4.128 ( -1.945 7.067 0.000) 7.330 4.128 ( 1.946 7.067 0.000) 7.330 4.193 ( -11.479 13.487 0.000) 17.711 4.193 ( 11.479 13.487 0.000) 17.711 4.496 ( -0.351 -13.354 0.000) 13.359 4.496 ( 0.351 -13.354 0.000) 13.359 4.560 ( -2.424 0.880 0.000) 2.578 4.560 ( 2.424 0.880 0.000) 2.578 4.825 ( -2.061 19.418 0.000) 19.527 4.825 ( 2.061 19.418 0.000) 19.527 5.131 ( -1.899 2.217 0.000) 2.919 5.131 ( 1.899 2.217 0.000) 2.919 5.179 ( -3.584 1.741 0.000) 3.984 5.179 ( 3.584 1.741 0.000) 3.984 5.345 ( -8.505 -7.527 0.000) 11.357 5.345 ( 8.505 -7.527 0.000) 11.357 5.433 ( -8.420 0.711 0.000) 8.450 5.433 ( 8.420 0.711 0.000) 8.450 5.787 ( -13.822 -6.988 0.000) 15.488 5.787 ( 13.822 -6.988 0.000) 15.488 5.881 ( -7.589 -7.662 0.000) 10.784 5.881 ( 7.589 -7.662 0.000) 10.784 6.012 ( -0.201 1.708 0.000) 1.719 6.012 ( 0.201 1.708 0.000) 1.719 6.146 ( -5.578 -10.398 0.000) 11.800 6.146 ( 5.578 -10.398 0.000) 11.800 6.750 ( -1.901 1.272 0.000) 2.287 6.750 ( 1.901 1.272 0.000) 2.287 6.999 ( -11.658 4.654 0.000) 12.552 6.999 ( 11.658 4.654 0.000) 12.552 7.076 ( -0.976 2.419 0.000) 2.609 7.076 ( 0.976 2.419 0.000) 2.609 7.322 ( -1.029 1.009 0.000) 1.441 7.322 ( 1.029 1.009 0.000) 1.441 7.677 ( -2.396 0.259 0.000) 2.410 7.677 ( 2.396 0.259 0.000) 2.410 7.991 ( -3.757 -3.333 0.000) 5.022 7.991 ( 3.757 -3.333 0.000) 5.022 8.059 ( -0.950 -1.349 0.000) 1.649 8.059 ( 0.950 -1.349 0.000) 1.649 8.169 ( -2.646 -1.705 0.000) 3.148 8.169 ( 2.646 -1.705 0.000) 3.148 8.587 ( -1.770 -3.455 0.000) 3.883 8.587 ( 1.770 -3.455 0.000) 3.883 9.012 ( -0.444 -0.854 0.000) 0.963 9.012 ( 0.444 -0.854 0.000) 0.963 9.347 ( -0.710 -0.366 0.000) 0.799 9.347 ( 0.710 -0.366 0.000) 0.799 9.425 ( -1.325 1.707 0.000) 2.161 9.425 ( 1.325 1.707 0.000) 2.161 9.719 ( -0.099 -0.903 0.000) 0.908 9.719 ( 0.099 -0.903 0.000) 0.908 9.727 ( -2.716 -1.562 0.000) 3.133 9.727 ( 2.716 -1.562 0.000) 3.133 10.149 ( -0.906 0.010 0.000) 0.906 10.149 ( 0.906 0.010 0.000) 0.906 10.311 ( -0.598 -0.665 0.000) 0.894 10.311 ( 0.598 -0.665 0.000) 0.894 12.900 ( -1.099 1.650 0.000) 1.982 12.900 ( 1.099 1.650 0.000) 1.982 12.919 ( -2.011 1.608 0.000) 2.575 12.919 ( 2.011 1.608 0.000) 2.575 16.188 ( -4.192 3.706 0.000) 5.596 16.188 ( 4.192 3.706 0.000) 5.596 16.271 ( -3.586 4.604 0.000) 5.836 16.271 ( 3.586 4.604 0.000) 5.836 17.246 ( -1.684 -1.349 0.000) 2.157 17.246 ( 1.684 -1.349 0.000) 2.157 17.270 ( -1.360 -0.780 0.000) 1.568 17.270 ( 1.360 -0.780 0.000) 1.568 20.014 ( -0.654 0.258 0.000) 0.703 20.014 ( 0.654 0.258 0.000) 0.703 20.017 ( -0.546 0.563 0.000) 0.784 20.017 ( 0.546 0.563 0.000) 0.784 22.862 ( -5.057 9.267 0.000) 10.557 22.862 ( 5.057 9.267 0.000) 10.557 23.214 ( -2.119 7.196 0.000) 7.501 23.214 ( 2.119 7.196 0.000) 7.501 24.021 ( -0.927 -9.693 0.000) 9.738 24.021 ( 0.927 -9.693 0.000) 9.738 24.538 ( -3.294 -7.156 0.000) 7.878 24.538 ( 3.294 -7.156 0.000) 7.878 25.924 ( -0.833 0.750 0.000) 1.121 25.924 ( 0.833 0.750 0.000) 1.121 26.043 ( -0.808 1.721 0.000) 1.902 26.043 ( 0.808 1.721 0.000) 1.902 27.089 ( -0.135 -0.302 0.000) 0.331 27.089 ( 0.135 -0.302 0.000) 0.331 27.133 ( -3.804 -1.753 0.000) 4.189 27.133 ( 3.804 -1.753 0.000) 4.189 ======================= Grid point 81 (26/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 0.000 20.963) 20.963 0.513 ( 0.000 0.000 24.823) 24.823 0.856 ( 0.000 0.000 -20.448) 20.448 0.992 ( 0.000 0.000 -16.847) 16.847 1.179 ( 0.000 0.000 48.911) 48.911 1.349 ( 0.000 0.000 4.445) 4.445 1.515 ( 0.000 0.000 -5.540) 5.540 1.778 ( 0.000 0.000 11.737) 11.737 1.920 ( 0.000 0.000 -4.878) 4.878 2.200 ( 0.000 0.000 -39.769) 39.769 2.330 ( 0.000 0.000 15.079) 15.079 2.559 ( 0.000 0.000 -11.696) 11.696 2.956 ( 0.000 0.000 2.777) 2.777 3.145 ( 0.000 0.000 -10.430) 10.430 3.451 ( 0.000 0.000 2.931) 2.931 3.510 ( 0.000 0.000 0.923) 0.923 3.649 ( 0.000 0.000 19.226) 19.226 3.705 ( 0.000 0.000 -2.064) 2.064 3.911 ( 0.000 0.000 1.760) 1.760 3.965 ( 0.000 0.000 -3.828) 3.828 4.089 ( 0.000 0.000 -5.804) 5.804 4.452 ( 0.000 0.000 -25.265) 25.265 4.643 ( 0.000 0.000 15.965) 15.965 4.771 ( 0.000 0.000 4.323) 4.323 4.919 ( 0.000 0.000 5.037) 5.037 4.966 ( 0.000 0.000 -0.781) 0.781 5.022 ( 0.000 0.000 -0.779) 0.779 5.155 ( 0.000 0.000 -12.670) 12.670 5.193 ( 0.000 0.000 11.189) 11.189 5.283 ( 0.000 0.000 11.207) 11.207 5.349 ( 0.000 0.000 4.495) 4.495 5.366 ( 0.000 0.000 0.173) 0.173 5.406 ( 0.000 0.000 12.479) 12.479 5.498 ( 0.000 0.000 -5.900) 5.900 5.613 ( 0.000 0.000 -0.544) 0.544 5.779 ( 0.000 0.000 5.312) 5.312 5.912 ( 0.000 0.000 2.454) 2.454 5.935 ( 0.000 0.000 -1.400) 1.400 6.010 ( 0.000 0.000 -3.668) 3.668 6.096 ( 0.000 0.000 -25.445) 25.445 6.100 ( 0.000 0.000 2.095) 2.095 6.180 ( 0.000 0.000 -7.452) 7.452 6.392 ( 0.000 0.000 1.863) 1.863 6.424 ( 0.000 0.000 -0.812) 0.812 6.801 ( 0.000 0.000 5.666) 5.666 6.922 ( 0.000 0.000 -6.046) 6.046 7.127 ( 0.000 0.000 3.133) 3.133 7.182 ( 0.000 0.000 -2.219) 2.219 7.394 ( 0.000 0.000 12.662) 12.662 7.454 ( 0.000 0.000 3.897) 3.897 7.582 ( 0.000 0.000 0.442) 0.442 7.631 ( 0.000 0.000 -4.218) 4.218 7.838 ( 0.000 0.000 6.667) 6.667 7.957 ( 0.000 0.000 1.655) 1.655 7.998 ( 0.000 0.000 -1.943) 1.943 8.058 ( 0.000 0.000 -12.018) 12.018 8.418 ( 0.000 0.000 1.877) 1.877 8.449 ( 0.000 0.000 -0.836) 0.836 8.460 ( 0.000 0.000 1.964) 1.964 8.475 ( 0.000 0.000 1.541) 1.541 8.639 ( 0.000 0.000 0.407) 0.407 8.671 ( 0.000 0.000 -1.939) 1.939 8.813 ( 0.000 0.000 2.156) 2.156 8.870 ( 0.000 0.000 -2.805) 2.805 9.371 ( 0.000 0.000 2.812) 2.812 9.448 ( 0.000 0.000 -4.319) 4.319 9.571 ( 0.000 0.000 1.254) 1.254 9.596 ( 0.000 0.000 -1.015) 1.015 9.620 ( 0.000 0.000 4.761) 4.761 9.734 ( 0.000 0.000 -5.984) 5.984 10.055 ( 0.000 0.000 1.816) 1.816 10.097 ( 0.000 0.000 -2.005) 2.005 10.413 ( 0.000 0.000 1.754) 1.754 10.448 ( 0.000 0.000 -1.443) 1.443 10.577 ( 0.000 0.000 8.258) 8.258 10.741 ( 0.000 0.000 -6.647) 6.647 11.820 ( 0.000 0.000 3.254) 3.254 11.888 ( 0.000 0.000 -2.756) 2.756 13.911 ( 0.000 0.000 0.642) 0.642 13.925 ( 0.000 0.000 -0.649) 0.649 14.636 ( 0.000 0.000 1.874) 1.874 14.679 ( 0.000 0.000 -1.980) 1.980 16.747 ( 0.000 0.000 3.007) 3.007 16.813 ( 0.000 0.000 -2.883) 2.883 16.899 ( 0.000 0.000 0.199) 0.199 16.903 ( 0.000 0.000 -0.207) 0.207 17.008 ( 0.000 0.000 0.121) 0.121 17.011 ( 0.000 0.000 -0.107) 0.107 19.547 ( 0.000 0.000 0.053) 0.053 19.548 ( 0.000 0.000 -0.058) 0.058 19.630 ( 0.000 0.000 0.104) 0.104 19.632 ( 0.000 0.000 -0.098) 0.098 20.168 ( 0.000 0.000 0.201) 0.201 20.173 ( 0.000 0.000 -0.195) 0.195 23.043 ( 0.000 0.000 5.039) 5.039 23.181 ( 0.000 0.000 -7.905) 7.905 23.646 ( 0.000 0.000 8.052) 8.052 23.788 ( 0.000 0.000 -5.258) 5.258 25.673 ( 0.000 0.000 0.934) 0.934 25.694 ( 0.000 0.000 -0.896) 0.896 25.962 ( 0.000 0.000 2.051) 2.051 26.012 ( 0.000 0.000 -2.516) 2.516 26.386 ( 0.000 0.000 2.264) 2.264 26.431 ( 0.000 0.000 -1.802) 1.802 26.477 ( 0.000 0.000 0.569) 0.569 26.489 ( 0.000 0.000 -0.544) 0.544 29.257 ( 0.000 0.000 0.331) 0.331 29.264 ( 0.000 0.000 -0.331) 0.331 ======================= Grid point 82 (27/50) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 21.904 0.000 13.728) 25.851 0.864 ( 16.695 0.000 20.782) 26.657 1.083 ( 7.272 0.000 -13.639) 15.457 1.186 ( 25.892 0.000 -11.545) 28.349 1.355 ( 31.848 0.000 28.617) 42.816 1.442 ( 9.057 0.000 6.822) 11.339 1.501 ( 1.473 0.000 -0.499) 1.555 1.885 ( 8.831 0.000 15.491) 17.832 2.015 ( -0.409 0.000 -14.194) 14.200 2.144 ( 9.238 0.000 -18.314) 20.512 2.264 ( -6.071 0.000 6.185) 8.666 2.576 ( 1.023 0.000 -29.124) 29.142 2.998 ( -9.150 0.000 -3.214) 9.698 3.054 ( 2.446 0.000 -2.299) 3.356 3.499 ( 1.177 0.000 10.026) 10.095 3.524 ( -0.203 0.000 5.672) 5.676 3.672 ( 10.588 0.000 15.014) 18.372 3.858 ( 10.389 0.000 -3.667) 11.018 3.953 ( -5.872 0.000 5.469) 8.024 4.070 ( 17.087 0.000 -2.134) 17.219 4.227 ( 11.872 0.000 -11.955) 16.849 4.262 ( -16.373 0.000 -13.923) 21.493 4.486 ( -11.210 0.000 19.272) 22.295 4.628 ( -10.146 0.000 0.084) 10.147 4.786 ( -9.612 0.000 -4.356) 10.553 4.810 ( -12.053 0.000 -1.164) 12.110 4.906 ( -9.991 0.000 7.979) 12.786 5.106 ( -4.327 0.000 -8.937) 9.929 5.183 ( -3.092 0.000 -7.727) 8.322 5.218 ( -11.661 0.000 -4.487) 12.495 5.303 ( 6.651 0.000 8.032) 10.428 5.419 ( 5.361 0.000 -0.589) 5.393 5.470 ( 2.208 0.000 13.264) 13.447 5.575 ( 7.241 0.000 3.193) 7.913 5.678 ( 3.809 0.000 4.357) 5.787 5.800 ( 1.920 0.000 -7.536) 7.776 5.923 ( 6.471 0.000 -2.791) 7.047 5.978 ( -3.262 0.000 -5.220) 6.155 6.068 ( 5.143 0.000 2.823) 5.867 6.072 ( 8.703 0.000 2.583) 9.079 6.137 ( -1.602 0.000 4.149) 4.447 6.245 ( 2.618 0.000 -5.974) 6.523 6.361 ( -3.458 0.000 1.278) 3.687 6.372 ( -4.020 0.000 0.065) 4.020 6.796 ( -0.847 0.000 4.689) 4.764 6.904 ( -4.525 0.000 -5.369) 7.021 7.075 ( -4.618 0.000 1.287) 4.793 7.111 ( -6.919 0.000 -1.744) 7.136 7.340 ( -6.004 0.000 13.236) 14.534 7.397 ( -6.593 0.000 3.677) 7.550 7.521 ( -10.874 0.000 -1.667) 11.001 7.535 ( -5.392 0.000 -2.160) 5.809 7.776 ( -3.842 0.000 7.839) 8.730 7.982 ( 1.894 0.000 1.185) 2.234 8.005 ( 0.646 0.000 -2.084) 2.182 8.044 ( -2.906 0.000 -12.963) 13.284 8.325 ( -3.014 0.000 2.307) 3.796 8.362 ( 0.472 0.000 -1.453) 1.528 8.532 ( 1.923 0.000 5.335) 5.671 8.613 ( 5.313 0.000 0.185) 5.316 8.653 ( 1.660 0.000 0.472) 1.726 8.723 ( 5.305 0.000 -3.254) 6.223 8.801 ( -0.984 0.000 1.715) 1.977 8.838 ( -3.176 0.000 -1.821) 3.661 9.343 ( -2.580 0.000 1.551) 3.010 9.398 ( -5.008 0.000 -3.533) 6.129 9.548 ( -3.845 0.000 0.954) 3.962 9.601 ( -7.932 0.000 -3.852) 8.818 9.693 ( 8.010 0.000 1.969) 8.249 9.759 ( 11.792 0.000 -5.971) 13.217 10.066 ( 0.333 0.000 1.520) 1.557 10.105 ( 0.385 0.000 -1.938) 1.976 10.385 ( -2.648 0.000 1.310) 2.954 10.406 ( -4.631 0.000 -0.036) 4.631 10.572 ( 0.099 0.000 5.845) 5.846 10.634 ( -4.751 0.000 2.623) 5.427 11.875 ( 6.159 0.000 2.657) 6.707 11.937 ( 5.253 0.000 -2.665) 5.890 13.660 ( -21.223 0.000 0.622) 21.232 13.670 ( -19.741 0.000 -0.331) 19.743 14.838 ( 16.715 0.000 5.031) 17.456 14.870 ( 19.400 0.000 0.523) 19.407 16.643 ( -6.690 0.000 0.097) 6.690 16.679 ( -10.094 0.000 -2.517) 10.403 16.928 ( 1.018 0.000 0.596) 1.179 16.948 ( 1.223 0.000 -1.400) 1.859 17.007 ( -0.309 0.000 0.211) 0.375 17.008 ( -0.357 0.000 0.049) 0.360 19.536 ( -0.225 0.000 -0.008) 0.225 19.541 ( 0.233 0.000 -0.604) 0.648 19.626 ( -0.315 0.000 0.212) 0.379 19.629 ( -0.320 0.000 -0.081) 0.331 20.581 ( 34.838 0.000 11.206) 36.596 21.082 ( 53.773 0.000 -45.176) 70.232 22.959 ( -8.611 0.000 4.671) 9.796 23.073 ( -10.622 0.000 -5.341) 11.890 23.850 ( 19.851 0.000 0.962) 19.875 23.925 ( 14.198 0.000 -4.066) 14.769 25.641 ( -2.639 0.000 1.498) 3.034 25.677 ( -1.305 0.000 -1.853) 2.267 25.966 ( -0.172 0.000 0.911) 0.927 25.985 ( -2.933 0.000 -0.690) 3.013 26.226 ( -9.281 0.000 5.824) 10.957 26.300 ( -8.381 0.000 -2.235) 8.674 26.630 ( 9.394 0.000 -0.225) 9.397 26.643 ( 10.022 0.000 -2.556) 10.343 28.579 ( -45.343 0.000 37.153) 58.621 28.974 ( -27.124 0.000 -8.479) 28.419 ======================= Grid point 83 (28/50) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 8.997 0.000 24.212) 25.829 1.225 ( 25.757 0.000 4.571) 26.159 1.321 ( 17.781 0.000 -2.643) 17.976 1.521 ( 8.727 0.000 -10.069) 13.325 1.657 ( 14.070 0.000 -6.412) 15.462 1.672 ( 14.243 0.000 7.698) 16.191 1.978 ( -1.849 0.000 15.342) 15.453 2.067 ( 12.458 0.000 -0.560) 12.470 2.076 ( 8.651 0.000 -3.629) 9.381 2.244 ( 28.047 0.000 11.426) 30.285 2.451 ( 14.458 0.000 -16.573) 21.993 2.650 ( 11.231 0.000 -27.831) 30.012 2.932 ( 0.853 0.000 -0.698) 1.102 3.041 ( -0.376 0.000 -8.415) 8.424 3.364 ( -14.220 0.000 10.027) 17.400 3.366 ( -14.685 0.000 7.664) 16.565 3.802 ( -6.491 0.000 5.397) 8.441 3.928 ( -6.051 0.000 -4.091) 7.304 4.004 ( 6.308 0.000 6.082) 8.762 4.069 ( -2.005 0.000 0.033) 2.005 4.279 ( 3.047 0.000 6.105) 6.823 4.339 ( -8.039 0.000 12.116) 14.540 4.417 ( 5.338 0.000 -6.474) 8.390 4.488 ( 6.417 0.000 -7.108) 9.576 4.678 ( 0.665 0.000 1.169) 1.345 4.767 ( 4.050 0.000 13.443) 14.040 4.813 ( 8.181 0.000 -11.531) 14.138 5.056 ( -4.565 0.000 -2.794) 5.352 5.062 ( 1.185 0.000 -7.989) 8.077 5.161 ( 0.192 0.000 -16.178) 16.179 5.370 ( -0.000 0.000 5.537) 5.537 5.433 ( -5.106 0.000 0.433) 5.124 5.558 ( 5.885 0.000 9.450) 11.133 5.689 ( 6.899 0.000 -4.919) 8.473 5.730 ( 1.719 0.000 -1.286) 2.147 5.747 ( -1.478 0.000 -3.932) 4.201 6.027 ( 2.790 0.000 0.634) 2.861 6.034 ( 6.146 0.000 4.634) 7.697 6.063 ( -4.617 0.000 3.744) 5.944 6.161 ( -6.096 0.000 -1.556) 6.292 6.251 ( 7.492 0.000 0.647) 7.520 6.258 ( 9.462 0.000 1.308) 9.552 6.305 ( -0.942 0.000 5.564) 5.643 6.371 ( 3.470 0.000 -0.957) 3.600 6.716 ( -9.316 0.000 0.037) 9.316 6.717 ( -14.442 0.000 -0.537) 14.452 6.966 ( -6.903 0.000 1.836) 7.143 7.004 ( -2.528 0.000 -0.603) 2.599 7.148 ( -14.310 0.000 7.879) 16.336 7.216 ( -11.476 0.000 -0.050) 11.476 7.259 ( -16.142 0.000 1.862) 16.249 7.345 ( -15.332 0.000 -4.423) 15.957 7.729 ( -0.685 0.000 7.220) 7.253 7.942 ( -5.304 0.000 -9.822) 11.162 8.013 ( 1.149 0.000 0.878) 1.446 8.024 ( 0.345 0.000 -0.037) 0.347 8.323 ( 0.311 0.000 -0.234) 0.389 8.363 ( -1.603 0.000 -3.105) 3.494 8.610 ( 6.226 0.000 3.219) 7.009 8.622 ( -5.407 0.000 2.281) 5.869 8.696 ( -7.085 0.000 -2.372) 7.471 8.698 ( 4.280 0.000 -2.987) 5.219 8.849 ( 7.072 0.000 3.182) 7.755 8.898 ( 8.855 0.000 -1.623) 9.003 9.267 ( -5.807 0.000 -1.328) 5.957 9.278 ( -7.068 0.000 -2.538) 7.510 9.429 ( -7.460 0.000 2.290) 7.804 9.478 ( -3.936 0.000 -1.771) 4.316 9.916 ( 12.364 0.000 1.738) 12.485 9.979 ( 9.796 0.000 -5.371) 11.172 10.065 ( 0.141 0.000 1.495) 1.502 10.106 ( -0.147 0.000 -2.157) 2.162 10.322 ( -2.442 0.000 2.881) 3.777 10.339 ( -1.247 0.000 0.253) 1.272 10.584 ( 0.759 0.000 2.717) 2.821 10.598 ( -0.610 0.000 1.965) 2.058 12.038 ( 10.519 0.000 1.625) 10.644 12.080 ( 9.581 0.000 -1.987) 9.785 13.252 ( -21.161 0.000 1.176) 21.194 13.279 ( -20.705 0.000 -1.161) 20.738 15.219 ( 21.832 0.000 3.408) 22.096 15.263 ( 21.234 0.000 -0.798) 21.249 16.481 ( -10.805 0.000 -0.347) 10.811 16.495 ( -9.339 0.000 -1.737) 9.499 16.938 ( 0.256 0.000 0.653) 0.701 16.956 ( -0.011 0.000 -1.017) 1.017 16.995 ( -0.880 0.000 0.286) 0.925 16.996 ( -0.921 0.000 0.139) 0.931 19.544 ( 0.942 0.000 0.146) 0.954 19.553 ( 0.850 0.000 -0.637) 1.062 19.618 ( -0.547 0.000 0.197) 0.581 19.621 ( -0.558 0.000 -0.063) 0.562 21.226 ( 30.239 0.000 17.505) 34.940 21.749 ( 21.323 0.000 -31.351) 37.915 22.734 ( -14.657 0.000 4.465) 15.322 22.823 ( -14.809 0.000 -2.943) 15.098 24.298 ( 24.068 0.000 -1.908) 24.143 24.303 ( 26.001 0.000 -3.897) 26.291 25.595 ( -2.186 0.000 1.698) 2.768 25.648 ( -2.424 0.000 -3.833) 4.535 25.906 ( -4.992 0.000 2.534) 5.598 25.932 ( -3.710 0.000 -0.385) 3.730 26.069 ( -7.345 0.000 4.298) 8.510 26.135 ( -8.928 0.000 -2.364) 9.235 26.828 ( 9.780 0.000 -1.324) 9.869 26.830 ( 11.953 0.000 -0.784) 11.978 27.919 ( -25.786 0.000 30.966) 40.297 28.394 ( -31.302 0.000 -14.651) 34.561 ======================= Grid point 84 (29/50) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 14.513 0.000 15.091) 20.937 1.675 ( 9.708 0.000 -17.340) 19.873 1.691 ( 21.218 0.000 0.081) 21.219 1.717 ( 22.291 0.000 7.789) 23.612 1.783 ( -10.528 0.000 9.695) 14.312 1.953 ( 11.829 0.000 5.731) 13.145 1.962 ( 16.141 0.000 -6.431) 17.375 2.120 ( 0.606 0.000 11.150) 11.167 2.165 ( 0.286 0.000 -11.617) 11.621 2.545 ( -0.906 0.000 -21.394) 21.413 2.703 ( -20.951 0.000 10.819) 23.579 2.907 ( -16.314 0.000 -9.542) 18.900 2.956 ( 28.250 0.000 0.667) 28.258 3.015 ( 18.500 0.000 -5.998) 19.448 3.251 ( 6.527 0.000 6.907) 9.504 3.295 ( 6.671 0.000 0.970) 6.741 3.673 ( -6.286 0.000 6.703) 9.190 3.821 ( -4.277 0.000 -5.661) 7.095 3.846 ( -12.336 0.000 8.400) 14.925 3.911 ( -10.180 0.000 -1.474) 10.286 4.215 ( -2.850 0.000 12.945) 13.255 4.367 ( -1.116 0.000 5.737) 5.844 4.443 ( 2.553 0.000 -3.606) 4.419 4.619 ( -0.684 0.000 -15.699) 15.714 4.763 ( 4.630 0.000 1.955) 5.026 4.927 ( 2.243 0.000 -10.897) 11.125 5.011 ( 6.620 0.000 2.599) 7.112 5.143 ( -4.696 0.000 -12.772) 13.608 5.144 ( 20.883 0.000 6.682) 21.926 5.193 ( 7.023 0.000 2.896) 7.597 5.300 ( -1.065 0.000 3.545) 3.701 5.382 ( 10.791 0.000 -3.056) 11.216 5.695 ( -7.202 0.000 3.671) 8.083 5.737 ( -5.348 0.000 -1.897) 5.674 5.785 ( 16.885 0.000 2.838) 17.122 5.906 ( 15.610 0.000 -8.441) 17.746 5.967 ( -4.152 0.000 3.491) 5.425 6.013 ( 1.261 0.000 -0.462) 1.343 6.113 ( 1.219 0.000 1.677) 2.073 6.139 ( 3.615 0.000 -0.475) 3.646 6.287 ( -9.528 0.000 8.916) 13.049 6.304 ( -5.454 0.000 4.913) 7.340 6.399 ( 5.548 0.000 -0.060) 5.549 6.447 ( 2.631 0.000 1.839) 3.211 6.483 ( -1.188 0.000 -1.316) 1.773 6.505 ( -6.537 0.000 -7.590) 10.017 6.818 ( -20.158 0.000 5.770) 20.967 6.838 ( -9.384 0.000 2.571) 9.730 6.924 ( -10.213 0.000 -0.203) 10.215 6.971 ( -9.077 0.000 2.061) 9.308 6.974 ( -18.110 0.000 -4.045) 18.556 7.024 ( -9.788 0.000 -1.986) 9.988 7.775 ( 5.935 0.000 4.405) 7.391 7.892 ( 0.546 0.000 -5.302) 5.330 8.012 ( -1.939 0.000 0.508) 2.004 8.012 ( -1.832 0.000 0.439) 1.884 8.313 ( -0.372 0.000 -1.382) 1.431 8.325 ( -1.318 0.000 -1.993) 2.390 8.476 ( -8.313 0.000 1.082) 8.383 8.500 ( -9.937 0.000 -1.042) 9.992 8.792 ( 9.627 0.000 0.742) 9.655 8.822 ( 7.976 0.000 -2.484) 8.353 9.005 ( 7.630 0.000 3.797) 8.523 9.065 ( 5.976 0.000 -2.419) 6.447 9.143 ( -5.924 0.000 -1.387) 6.084 9.150 ( -4.187 0.000 -1.481) 4.442 9.313 ( -5.805 0.000 4.719) 7.481 9.388 ( -5.745 0.000 -2.261) 6.174 10.056 ( 0.834 0.000 1.460) 1.681 10.081 ( 4.048 0.000 -0.668) 4.103 10.092 ( 0.378 0.000 -1.023) 1.090 10.105 ( 0.147 0.000 -1.985) 1.991 10.368 ( 6.815 0.000 1.736) 7.033 10.381 ( 6.082 0.000 0.223) 6.086 10.576 ( -2.210 0.000 1.253) 2.541 10.581 ( -1.609 0.000 0.771) 1.784 12.262 ( 13.147 0.000 1.236) 13.205 12.292 ( 12.846 0.000 -1.401) 12.922 12.871 ( -19.043 0.000 1.377) 19.093 12.901 ( -19.025 0.000 -1.332) 19.071 15.627 ( 20.755 0.000 1.525) 20.811 15.651 ( 19.406 0.000 -0.663) 19.417 16.261 ( -12.829 0.000 0.610) 12.844 16.282 ( -13.344 0.000 -1.248) 13.402 16.944 ( 0.457 0.000 0.465) 0.652 16.955 ( 0.097 0.000 -0.611) 0.619 16.976 ( -1.109 0.000 0.160) 1.121 16.977 ( -0.956 0.000 0.137) 0.966 19.566 ( 1.283 0.000 0.084) 1.285 19.571 ( 1.018 0.000 -0.318) 1.067 19.606 ( -0.752 0.000 0.145) 0.766 19.608 ( -0.804 0.000 -0.063) 0.807 21.710 ( 21.811 0.000 13.770) 25.794 22.046 ( 12.669 0.000 -16.452) 20.765 22.426 ( -17.413 0.000 5.716) 18.327 22.540 ( -14.611 0.000 -4.097) 15.174 24.784 ( 26.020 0.000 -1.301) 26.053 24.787 ( 24.615 0.000 -1.960) 24.693 25.519 ( -8.219 0.000 -0.230) 8.222 25.525 ( -11.870 0.000 -1.219) 11.933 25.843 ( -0.555 0.000 1.041) 1.180 25.849 ( -3.153 0.000 0.275) 3.165 25.951 ( -5.101 0.000 0.812) 5.165 25.975 ( -7.492 0.000 -1.393) 7.621 27.021 ( 10.906 0.000 2.517) 11.193 27.087 ( 15.333 0.000 -3.034) 15.630 27.527 ( -17.002 0.000 17.412) 24.336 27.848 ( -25.908 0.000 -11.864) 28.495 ======================= Grid point 85 (30/50) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -13.694 0.000 12.288) 18.399 1.542 ( 13.694 0.000 12.288) 18.399 1.855 ( -6.059 0.000 -13.887) 15.151 1.855 ( 6.059 0.000 -13.887) 15.151 2.064 ( -8.422 0.000 3.901) 9.282 2.064 ( 8.422 0.000 3.901) 9.282 2.160 ( -4.676 0.000 -7.112) 8.511 2.160 ( 4.676 0.000 -7.112) 8.511 2.245 ( -22.734 0.000 15.820) 27.696 2.245 ( 22.734 0.000 15.820) 27.696 2.597 ( -11.639 0.000 -15.915) 19.717 2.597 ( 11.639 0.000 -15.915) 19.717 3.271 ( -7.789 0.000 1.560) 7.943 3.271 ( 7.789 0.000 1.560) 7.944 3.313 ( -8.280 0.000 -2.134) 8.551 3.313 ( 8.280 0.000 -2.134) 8.551 3.668 ( -6.569 0.000 12.871) 14.451 3.668 ( 6.570 0.000 12.871) 14.451 3.803 ( -1.645 0.000 -2.472) 2.969 3.803 ( 1.645 0.000 -2.472) 2.969 4.265 ( -7.056 0.000 7.899) 10.591 4.265 ( 7.056 0.000 7.899) 10.591 4.518 ( -6.157 0.000 -10.358) 12.049 4.518 ( 6.157 0.000 -10.358) 12.049 4.915 ( -12.140 0.000 -3.490) 12.631 4.915 ( 12.140 0.000 -3.490) 12.631 4.975 ( -4.170 0.000 -6.295) 7.551 4.975 ( 4.170 0.000 -6.295) 7.551 5.423 ( -12.454 0.000 1.725) 12.573 5.423 ( 12.454 0.000 1.725) 12.573 5.428 ( -11.639 0.000 1.040) 11.685 5.428 ( 11.639 0.000 1.040) 11.685 5.714 ( -17.037 0.000 6.134) 18.108 5.714 ( 17.037 0.000 6.134) 18.108 5.806 ( -19.863 0.000 -2.125) 19.976 5.806 ( 19.863 0.000 -2.125) 19.976 6.112 ( -7.658 0.000 2.430) 8.034 6.112 ( 7.658 0.000 2.430) 8.034 6.117 ( -0.761 0.000 3.283) 3.370 6.117 ( 0.761 0.000 3.283) 3.370 6.340 ( -20.352 0.000 -2.097) 20.460 6.340 ( 20.352 0.000 -2.097) 20.460 6.371 ( -17.260 0.000 -3.534) 17.618 6.371 ( 17.260 0.000 -3.534) 17.618 6.527 ( -9.335 0.000 0.207) 9.337 6.527 ( 9.335 0.000 0.207) 9.337 6.532 ( -3.225 0.000 0.005) 3.225 6.532 ( 3.225 0.000 0.005) 3.225 6.837 ( -4.630 0.000 3.361) 5.722 6.837 ( 4.630 0.000 3.361) 5.722 6.890 ( -4.370 0.000 -1.338) 4.570 6.890 ( 4.370 0.000 -1.338) 4.570 7.921 ( -7.661 0.000 0.871) 7.710 7.921 ( 7.661 0.000 0.871) 7.710 7.948 ( -4.270 0.000 -1.435) 4.505 7.948 ( 4.270 0.000 -1.435) 4.505 8.348 ( -4.552 0.000 -0.258) 4.560 8.348 ( 4.552 0.000 -0.258) 4.560 8.352 ( -4.807 0.000 -0.498) 4.833 8.352 ( 4.807 0.000 -0.498) 4.833 8.968 ( -8.752 0.000 -1.026) 8.812 8.968 ( 8.752 0.000 -1.026) 8.812 8.973 ( -7.545 0.000 -1.850) 7.769 8.973 ( 7.545 0.000 -1.850) 7.769 9.191 ( -7.132 0.000 4.479) 8.422 9.191 ( 7.132 0.000 4.479) 8.422 9.259 ( -7.874 0.000 -2.007) 8.125 9.259 ( 7.874 0.000 -2.007) 8.125 10.076 ( -1.260 0.000 1.145) 1.702 10.076 ( 1.260 0.000 1.145) 1.702 10.108 ( -0.230 0.000 -1.735) 1.750 10.108 ( 0.230 0.000 -1.735) 1.750 10.501 ( -5.881 0.000 1.053) 5.974 10.501 ( 5.881 0.000 1.053) 5.974 10.510 ( -5.908 0.000 0.160) 5.910 10.510 ( 5.908 0.000 0.160) 5.910 12.538 ( -16.090 0.000 1.288) 16.141 12.538 ( 16.090 0.000 1.288) 16.141 12.567 ( -16.195 0.000 -1.272) 16.244 12.567 ( 16.195 0.000 -1.272) 16.244 15.988 ( -16.133 0.000 0.155) 16.134 15.988 ( 16.133 0.000 0.155) 16.134 15.990 ( -17.459 0.000 -0.012) 17.459 15.990 ( 17.459 0.000 -0.012) 17.459 16.957 ( -0.882 0.000 0.265) 0.921 16.957 ( 0.882 0.000 0.265) 0.921 16.962 ( -0.583 0.000 -0.189) 0.613 16.962 ( 0.583 0.000 -0.189) 0.613 19.590 ( -1.031 0.000 -0.020) 1.031 19.590 ( 0.990 0.000 -0.019) 0.991 19.590 ( -0.989 0.000 -0.019) 0.989 19.590 ( 1.030 0.000 -0.020) 1.030 22.086 ( -18.638 0.000 8.916) 20.661 22.086 ( 18.638 0.000 8.916) 20.661 22.281 ( -12.801 0.000 -8.363) 15.291 22.281 ( 12.801 0.000 -8.363) 15.291 25.215 ( -20.127 0.000 0.171) 20.128 25.215 ( 20.127 0.000 0.171) 20.128 25.236 ( -20.726 0.000 -1.697) 20.795 25.236 ( 20.726 0.000 -1.697) 20.795 25.863 ( -4.061 0.000 0.308) 4.072 25.863 ( 4.061 0.000 0.308) 4.072 25.873 ( -3.150 0.000 -0.719) 3.231 25.873 ( 3.150 0.000 -0.719) 3.231 27.247 ( -13.107 0.000 8.386) 15.560 27.247 ( 13.107 0.000 8.386) 15.560 27.417 ( -19.850 0.000 -6.898) 21.015 27.417 ( 19.850 0.000 -6.898) 21.015 ======================= Grid point 90 (31/50) ======================= q-point: ( 0.00 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 14.628 22.879) 27.155 0.632 ( 0.000 17.282 11.827) 20.942 0.964 ( 0.000 8.216 -20.460) 22.049 1.112 ( 0.000 14.339 -22.383) 26.582 1.318 ( 0.000 15.569 43.418) 46.125 1.375 ( 0.000 6.778 6.399) 9.321 1.584 ( 0.000 5.946 -8.949) 10.744 1.867 ( 0.000 9.650 5.203) 10.964 2.005 ( 0.000 9.866 -8.390) 12.951 2.351 ( 0.000 3.110 20.082) 20.321 2.352 ( 0.000 15.585 -33.024) 36.517 2.675 ( 0.000 9.149 -11.123) 14.402 2.984 ( 0.000 2.882 4.623) 5.448 3.158 ( 0.000 1.427 -8.202) 8.325 3.407 ( 0.000 -4.035 2.321) 4.654 3.469 ( 0.000 -3.620 -0.278) 3.631 3.643 ( 0.000 -0.550 16.382) 16.391 3.753 ( 0.000 4.184 -2.329) 4.789 3.803 ( 0.000 -5.951 9.885) 11.538 4.017 ( 0.000 1.305 -10.766) 10.845 4.047 ( 0.000 -5.763 -5.861) 8.220 4.373 ( 0.000 -9.837 -21.408) 23.560 4.523 ( 0.000 -8.462 11.339) 14.148 4.622 ( 0.000 -20.493 6.444) 21.482 4.686 ( 0.000 -15.840 -6.100) 16.974 4.737 ( 0.000 -19.845 -5.130) 20.497 4.861 ( 0.000 -6.945 8.038) 10.622 5.018 ( 0.000 -16.311 8.517) 18.401 5.109 ( 0.000 0.493 -14.128) 14.137 5.169 ( 0.000 -14.376 -4.863) 15.176 5.252 ( 0.000 -9.133 12.682) 15.628 5.327 ( 0.000 -9.024 1.543) 9.155 5.327 ( 0.000 -1.564 14.059) 14.145 5.475 ( 0.000 -4.273 -0.118) 4.275 5.667 ( 0.000 1.964 0.169) 1.971 5.735 ( 0.000 -19.295 3.299) 19.575 5.774 ( 0.000 -1.881 0.926) 2.097 5.843 ( 0.000 -13.259 -6.155) 14.618 5.968 ( 0.000 2.174 0.923) 2.362 6.072 ( 0.000 11.633 6.100) 13.136 6.088 ( 0.000 2.059 -6.081) 6.420 6.285 ( 0.000 11.376 -12.294) 16.749 6.546 ( 0.000 7.334 4.525) 8.618 6.622 ( 0.000 7.168 -2.455) 7.577 6.884 ( 0.000 8.434 6.855) 10.869 7.014 ( 0.000 8.094 -5.538) 9.807 7.184 ( 0.000 4.812 2.782) 5.558 7.241 ( 0.000 4.103 -2.562) 4.837 7.287 ( 0.000 -5.156 12.660) 13.670 7.387 ( 0.000 -5.900 2.487) 6.403 7.520 ( 0.000 -4.617 1.734) 4.932 7.602 ( 0.000 -2.586 -3.632) 4.459 7.800 ( 0.000 -2.643 5.630) 6.219 7.929 ( 0.000 -2.439 3.038) 3.896 8.007 ( 0.000 0.386 -4.021) 4.039 8.033 ( 0.000 -1.695 -14.306) 14.406 8.417 ( 0.000 0.240 5.412) 5.418 8.437 ( 0.000 1.936 3.328) 3.850 8.487 ( 0.000 3.903 -1.220) 4.089 8.491 ( 0.000 0.762 0.798) 1.104 8.695 ( 0.000 2.699 0.637) 2.773 8.793 ( 0.000 5.793 -8.748) 10.492 8.800 ( 0.000 -1.081 1.992) 2.267 8.861 ( 0.000 -0.700 -3.372) 3.444 9.355 ( 0.000 -1.562 2.283) 2.766 9.416 ( 0.000 -2.891 -3.480) 4.524 9.553 ( 0.000 -2.510 1.314) 2.834 9.573 ( 0.000 -3.826 4.329) 5.777 9.577 ( 0.000 -2.206 -0.825) 2.355 9.686 ( 0.000 -4.244 -6.718) 7.946 9.980 ( 0.000 -6.204 2.305) 6.619 10.034 ( 0.000 -5.738 -2.490) 6.255 10.344 ( 0.000 -6.372 1.687) 6.592 10.378 ( 0.000 -6.837 -1.344) 6.968 10.509 ( 0.000 -6.084 7.177) 9.409 10.578 ( 0.000 -5.445 1.692) 5.702 12.000 ( 0.000 16.011 4.019) 16.507 12.095 ( 0.000 16.254 -4.806) 16.949 13.795 ( 0.000 -9.853 2.201) 10.096 13.844 ( 0.000 -8.146 -2.204) 8.439 14.667 ( 0.000 6.301 6.836) 9.297 14.735 ( 0.000 10.191 -0.761) 10.219 16.641 ( 0.000 -5.711 -0.032) 5.711 16.693 ( 0.000 -2.516 -5.212) 5.788 16.880 ( 0.000 -1.983 0.652) 2.087 16.895 ( 0.000 -1.185 -0.740) 1.397 17.079 ( 0.000 6.471 0.559) 6.496 17.090 ( 0.000 6.844 -0.462) 6.860 19.686 ( 0.000 6.526 1.167) 6.629 19.719 ( 0.000 7.934 -1.936) 8.166 20.142 ( 0.000 -2.346 0.552) 2.410 20.154 ( 0.000 -1.899 -0.553) 1.978 20.334 ( 0.000 60.426 20.583) 63.835 21.235 ( 0.000 91.143 -81.773) 122.450 23.052 ( 0.000 0.745 5.189) 5.243 23.194 ( 0.000 1.191 -8.012) 8.100 23.677 ( 0.000 3.108 8.043) 8.622 23.820 ( 0.000 3.287 -5.293) 6.231 25.695 ( 0.000 2.232 1.382) 2.626 25.726 ( 0.000 3.184 -1.376) 3.468 25.766 ( 0.000 -23.173 11.982) 26.087 25.854 ( 0.000 -11.595 -0.980) 11.636 26.236 ( 0.000 -3.992 14.883) 15.409 26.505 ( 0.000 -0.239 -12.839) 12.841 26.509 ( 0.000 3.399 1.109) 3.575 26.533 ( 0.000 4.054 -1.044) 4.186 28.488 ( 0.000 -45.429 40.038) 60.555 28.933 ( 0.000 -28.578 -9.895) 30.242 ======================= Grid point 91 (32/50) ======================= q-point: ( 0.12 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 20.423 3.950 18.689) 27.964 0.990 ( 10.481 9.590 24.772) 28.556 1.138 ( 9.118 10.872 -20.265) 24.739 1.220 ( 18.208 4.346 -4.939) 19.360 1.432 ( 15.424 9.422 5.237) 18.817 1.540 ( 13.298 8.868 -4.369) 16.570 1.720 ( 16.904 15.155 10.036) 24.823 1.944 ( 6.167 9.319 10.476) 15.317 2.060 ( 3.829 6.683 -8.791) 11.687 2.269 ( 0.016 11.614 -16.603) 20.262 2.317 ( -2.462 6.299 11.465) 13.311 2.687 ( 1.938 10.189 -25.033) 27.096 2.970 ( -8.470 -0.840 0.794) 8.548 3.105 ( -1.008 3.318 -5.047) 6.123 3.444 ( -2.089 -5.666 6.674) 9.000 3.474 ( 0.287 -4.661 4.830) 6.718 3.611 ( 3.698 -5.023 9.716) 11.546 3.773 ( 2.593 -7.638 -7.672) 11.132 3.909 ( -1.599 -3.920 8.462) 9.462 4.037 ( 15.096 -2.691 6.782) 16.767 4.147 ( -8.197 -7.127 -7.865) 13.410 4.328 ( 7.213 1.763 -12.891) 14.877 4.422 ( -11.471 -13.053 8.978) 19.559 4.492 ( -3.452 -5.754 0.014) 6.710 4.626 ( -1.852 -12.330 -5.733) 13.723 4.770 ( -0.898 -10.474 -6.783) 12.511 4.821 ( -6.554 0.863 7.775) 10.205 5.012 ( -2.809 -5.711 -6.519) 9.111 5.144 ( 0.430 -10.805 5.697) 12.222 5.181 ( 6.503 -12.108 1.473) 13.823 5.254 ( -5.909 -0.588 -2.696) 6.522 5.287 ( 3.181 -12.011 9.382) 15.569 5.313 ( -1.081 -7.281 -1.674) 7.549 5.486 ( 3.717 -9.107 -2.744) 10.212 5.675 ( -2.222 -5.143 1.457) 5.789 5.732 ( -0.870 -3.966 -1.903) 4.485 5.762 ( 3.415 -11.137 5.042) 12.693 5.874 ( 6.035 -5.293 -4.759) 9.332 5.963 ( 0.957 -4.350 2.273) 5.000 6.031 ( -0.922 0.399 -2.743) 2.921 6.249 ( 8.051 10.322 5.263) 14.109 6.370 ( 1.304 8.557 -4.242) 9.639 6.533 ( 1.034 9.819 2.187) 10.112 6.573 ( -4.134 7.920 -1.019) 8.992 6.841 ( -4.142 4.926 4.910) 8.095 6.947 ( -6.546 4.845 -4.917) 9.512 7.111 ( -6.924 3.270 2.843) 8.168 7.162 ( -7.505 2.451 -1.910) 8.122 7.275 ( -2.771 -2.414 10.746) 11.357 7.335 ( -6.336 -5.020 3.122) 8.666 7.478 ( -6.801 -3.141 -1.351) 7.612 7.516 ( -6.781 -2.245 -2.198) 7.473 7.769 ( -2.116 -0.479 5.724) 6.122 7.940 ( 0.890 -2.842 2.696) 4.017 7.985 ( -1.301 -2.155 -7.393) 7.810 8.065 ( 0.246 1.512 -9.509) 9.631 8.332 ( -2.378 0.189 2.609) 3.535 8.377 ( -2.770 1.790 -1.822) 3.768 8.532 ( 3.383 0.422 6.152) 7.033 8.622 ( 4.285 0.314 0.430) 4.318 8.711 ( 0.957 3.150 -0.577) 3.342 8.768 ( -2.649 -0.059 -2.500) 3.643 8.818 ( 3.203 4.450 -0.771) 5.537 8.849 ( 0.435 2.224 -2.351) 3.265 9.331 ( -2.745 -1.395 0.968) 3.227 9.367 ( -4.492 -2.836 -1.900) 5.642 9.503 ( -4.002 -3.820 1.010) 5.624 9.552 ( -5.055 -4.519 -2.332) 7.170 9.656 ( 6.862 -3.337 1.863) 7.855 9.714 ( 7.235 -4.086 -4.899) 9.646 10.010 ( 2.014 -4.709 1.354) 5.297 10.048 ( 0.995 -5.138 -1.888) 5.563 10.330 ( -1.424 -5.219 1.121) 5.524 10.345 ( -2.996 -5.719 0.241) 6.461 10.508 ( 0.160 -5.702 5.816) 8.146 10.565 ( -0.875 -3.889 1.149) 4.149 12.035 ( 4.173 14.731 3.737) 15.760 12.121 ( 3.143 15.380 -3.975) 16.194 13.595 ( -17.426 -5.911 1.683) 18.478 13.630 ( -18.162 -4.346 -1.481) 18.733 14.863 ( 17.406 4.930 5.420) 18.885 14.931 ( 17.184 6.865 -1.226) 18.545 16.559 ( -7.297 -6.108 0.280) 9.520 16.604 ( -6.979 -1.516 -4.126) 8.248 16.940 ( 3.876 0.357 0.348) 3.908 16.955 ( 4.108 -0.032 -1.087) 4.250 17.080 ( 0.033 6.594 0.625) 6.624 17.090 ( -0.108 6.986 -0.306) 6.993 19.677 ( -0.741 6.731 0.440) 6.785 19.698 ( -2.373 8.834 -1.793) 9.321 19.868 ( -11.037 18.145 5.101) 21.842 19.955 ( -10.741 14.828 -3.047) 18.561 20.834 ( 31.883 28.729 19.182) 47.009 21.603 ( 24.094 45.044 -60.220) 78.967 22.977 ( -7.869 1.675 4.844) 9.391 23.096 ( -9.780 2.293 -5.712) 11.556 23.857 ( 17.488 0.729 2.222) 17.644 23.944 ( 13.079 1.901 -4.321) 13.905 25.657 ( -3.064 -0.429 1.969) 3.667 25.675 ( -3.398 -4.603 2.120) 6.101 25.801 ( 1.334 -12.084 5.389) 13.298 25.861 ( 0.094 -9.842 -1.205) 9.916 26.152 ( -6.415 -2.139 10.827) 12.765 26.338 ( -9.654 0.870 -6.854) 11.872 26.620 ( 9.165 1.549 2.095) 9.528 26.692 ( 8.959 2.487 -5.659) 10.885 28.206 ( -23.066 -26.711 38.507) 52.233 28.710 ( -21.269 -23.215 -13.224) 34.150 ======================= Grid point 92 (33/50) ======================= q-point: ( 0.25 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 6.062 6.666 23.928) 25.568 1.197 ( 27.583 -1.315 11.565) 29.938 1.393 ( 17.208 7.663 -8.809) 20.795 1.567 ( 13.814 6.720 -1.109) 15.401 1.718 ( 9.038 4.842 -17.422) 20.215 1.753 ( 16.616 8.306 -3.044) 18.824 2.022 ( 3.266 4.727 18.362) 19.240 2.086 ( 0.664 5.029 1.320) 5.242 2.155 ( 11.663 7.837 -6.200) 15.359 2.404 ( 16.090 10.486 5.573) 19.998 2.460 ( 16.644 3.852 -9.068) 19.341 2.769 ( 7.813 10.129 -17.460) 21.645 2.891 ( -0.809 -2.629 1.640) 3.203 3.067 ( 0.230 2.909 -9.505) 9.943 3.256 ( -11.370 -8.537 5.281) 15.167 3.286 ( -15.387 -8.173 5.658) 18.319 3.757 ( 0.919 -11.983 2.836) 12.348 3.759 ( -3.091 -4.029 4.293) 6.650 3.945 ( -3.688 -9.054 0.319) 9.781 4.019 ( -6.950 -5.897 -4.225) 10.046 4.209 ( 3.437 -2.100 12.691) 13.315 4.297 ( 2.089 -3.998 7.557) 8.801 4.360 ( 0.507 -3.905 1.744) 4.307 4.493 ( 3.510 -1.055 -9.250) 9.950 4.690 ( -3.596 -0.562 -1.023) 3.780 4.745 ( 7.561 -5.977 -13.029) 16.206 4.820 ( 10.127 2.267 8.320) 13.301 4.975 ( -1.198 -4.109 -5.191) 6.728 5.138 ( 1.949 0.694 -0.658) 2.171 5.147 ( 0.912 -2.317 -3.180) 4.039 5.285 ( 1.172 -4.253 -2.387) 5.016 5.359 ( -0.102 -5.998 -3.392) 6.892 5.426 ( 10.924 -19.068 7.859) 23.338 5.558 ( 4.121 -14.294 -3.981) 15.399 5.636 ( 0.740 -3.961 0.528) 4.064 5.725 ( 2.473 -0.895 -6.205) 6.739 5.860 ( 5.151 -9.280 6.277) 12.331 5.973 ( 3.896 -5.461 -1.822) 6.952 6.047 ( 6.763 -1.158 4.579) 8.249 6.096 ( 8.442 -4.566 1.380) 9.697 6.261 ( -9.401 6.068 1.096) 11.243 6.276 ( -5.475 7.029 -1.675) 9.066 6.519 ( -0.859 9.380 5.707) 11.013 6.577 ( -0.608 8.558 0.676) 8.606 6.723 ( -9.325 0.438 1.242) 9.417 6.758 ( -13.362 4.646 -2.273) 14.328 6.974 ( -7.665 0.543 1.744) 7.879 7.023 ( -4.478 0.893 -2.359) 5.140 7.132 ( -11.914 -0.970 5.678) 13.233 7.175 ( -9.233 -1.040 2.741) 9.687 7.243 ( -15.382 -2.105 1.137) 15.566 7.356 ( -12.604 1.360 -5.214) 13.708 7.740 ( -0.557 1.024 6.020) 6.132 7.933 ( -3.814 -1.161 -8.915) 9.766 7.956 ( 0.227 -3.108 4.565) 5.527 8.046 ( -0.592 0.600 -3.079) 3.192 8.328 ( -2.543 -2.744 -0.696) 3.805 8.337 ( 0.557 0.803 -2.489) 2.674 8.577 ( -2.995 -2.065 2.099) 4.200 8.606 ( -3.056 -2.421 0.599) 3.945 8.706 ( -1.083 0.979 0.801) 1.666 8.743 ( 3.619 3.067 -3.108) 5.671 8.904 ( 6.980 5.167 2.999) 9.187 8.957 ( 8.299 5.478 -2.037) 10.150 9.235 ( -6.517 -3.091 -0.088) 7.214 9.275 ( -5.894 -0.813 -3.351) 6.828 9.407 ( -4.845 -1.733 2.926) 5.919 9.469 ( -3.424 -0.993 -2.147) 4.162 9.822 ( 9.105 -7.681 1.979) 12.075 9.885 ( 9.209 -8.795 -4.620) 13.546 10.043 ( 1.707 -1.895 0.470) 2.594 10.061 ( 0.289 -4.028 -0.925) 4.143 10.284 ( -2.052 -3.581 3.051) 5.133 10.314 ( 0.043 -3.053 -0.565) 3.105 10.514 ( 0.063 -6.178 3.582) 7.142 10.553 ( -0.587 -3.982 0.166) 4.029 12.161 ( 8.760 11.598 2.501) 14.748 12.220 ( 7.239 12.425 -2.744) 14.640 13.238 ( -19.143 -1.652 1.187) 19.251 13.264 ( -19.502 -1.347 -1.129) 19.581 15.236 ( 20.758 2.780 3.373) 21.213 15.291 ( 19.753 3.568 -1.649) 20.140 16.401 ( -9.168 -4.786 1.149) 10.406 16.447 ( -9.683 -2.604 -3.004) 10.467 16.997 ( 2.193 4.261 0.416) 4.811 17.013 ( 2.070 4.019 -1.087) 4.650 17.079 ( -0.191 7.114 0.607) 7.142 17.084 ( -0.507 7.461 0.018) 7.478 19.650 ( -1.534 9.965 0.638) 10.102 19.667 ( -0.073 7.220 -0.825) 7.267 19.759 ( -2.771 11.855 2.722) 12.475 19.817 ( -4.722 14.585 -2.458) 15.526 21.387 ( 25.595 16.320 19.047) 35.836 21.945 ( 13.018 18.644 -32.682) 39.815 22.768 ( -13.750 3.369 4.589) 14.882 22.861 ( -14.081 3.826 -3.191) 14.937 24.259 ( 23.549 -3.336 -1.217) 23.815 24.291 ( 22.309 -1.589 -3.308) 22.609 25.589 ( -5.546 -9.427 2.381) 11.193 25.601 ( -4.179 -1.819 0.591) 4.596 25.807 ( -0.261 -5.431 2.172) 5.855 25.841 ( -2.001 -6.849 -1.121) 7.223 26.034 ( -5.821 -1.087 5.948) 8.393 26.155 ( -9.493 0.562 -5.045) 10.765 26.813 ( 10.962 0.308 1.396) 11.055 26.863 ( 9.390 1.671 -3.624) 10.202 27.793 ( -19.368 -10.825 26.890) 34.862 28.236 ( -26.523 -14.356 -14.698) 33.549 ======================= Grid point 93 (34/50) ======================= q-point: ( 0.38 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 12.406 2.173 14.416) 19.143 1.584 ( 8.262 -1.230 -1.294) 8.453 1.666 ( 9.142 -0.225 0.917) 9.191 1.856 ( 18.864 6.523 -0.122) 19.960 1.881 ( 1.682 6.379 -2.529) 7.065 1.951 ( 5.892 2.050 -3.699) 7.252 2.097 ( 15.171 7.210 -0.403) 16.802 2.191 ( 5.681 10.129 4.962) 12.629 2.310 ( 11.032 13.192 -3.137) 17.481 2.556 ( -2.283 -4.477 -7.842) 9.314 2.571 ( -11.560 -6.371 1.985) 13.348 2.802 ( -8.514 -9.362 -10.820) 16.650 3.006 ( 11.966 3.193 1.668) 12.497 3.067 ( 4.100 6.650 -4.280) 8.908 3.180 ( 2.652 -4.979 4.734) 7.364 3.248 ( 3.470 -3.260 -0.716) 4.814 3.638 ( -5.406 -9.227 4.531) 11.614 3.683 ( -2.449 -5.839 4.160) 7.576 3.813 ( -6.929 -3.567 1.811) 8.001 3.880 ( -5.674 -0.651 -0.262) 5.717 4.157 ( -3.234 -3.102 19.836) 20.336 4.356 ( -3.636 -0.423 0.434) 3.687 4.409 ( 4.120 -2.723 -3.278) 5.928 4.570 ( 1.777 -4.648 -15.839) 16.603 4.709 ( 4.707 -3.853 2.215) 6.474 4.850 ( 4.654 -6.022 -11.644) 13.911 4.959 ( -0.735 -8.108 -0.539) 8.159 5.072 ( 2.682 -6.176 -9.260) 11.449 5.182 ( 6.039 0.647 7.158) 9.387 5.273 ( 12.475 3.771 4.498) 13.787 5.297 ( 4.441 -0.055 -1.620) 4.728 5.411 ( 8.718 0.437 -3.423) 9.376 5.566 ( 5.215 -16.243 5.479) 17.918 5.686 ( 1.501 -4.662 -1.839) 5.232 5.731 ( 11.789 -4.841 5.367) 13.829 5.884 ( 10.683 -2.368 -7.702) 13.381 5.973 ( 8.182 -6.920 4.205) 11.512 6.006 ( -4.406 -5.367 2.753) 7.470 6.045 ( -10.754 3.034 0.543) 11.187 6.095 ( 4.830 6.645 -4.802) 9.516 6.225 ( -2.919 -0.960 3.858) 4.932 6.291 ( 6.482 -3.019 0.204) 7.154 6.427 ( -8.783 2.615 5.970) 10.937 6.488 ( -5.335 1.072 0.984) 5.530 6.526 ( -7.429 0.083 -2.537) 7.851 6.544 ( -6.155 3.012 -3.495) 7.692 6.823 ( -9.260 0.019 1.713) 9.417 6.836 ( -15.320 0.173 1.553) 15.399 6.928 ( -13.689 0.970 5.250) 14.693 7.001 ( -4.670 5.026 0.603) 6.887 7.022 ( -7.502 0.292 -1.476) 7.651 7.059 ( -15.720 6.645 -4.549) 17.663 7.778 ( 4.884 0.068 4.158) 6.415 7.891 ( 0.409 -0.955 -4.238) 4.363 7.944 ( -1.554 -2.529 3.910) 4.910 8.038 ( -1.127 -0.524 -4.021) 4.208 8.291 ( -1.082 -2.656 0.440) 2.902 8.324 ( -1.095 0.353 -2.484) 2.737 8.429 ( -8.436 -3.223 1.845) 9.217 8.495 ( -7.897 -1.126 -3.063) 8.545 8.799 ( 7.823 0.348 2.792) 8.313 8.852 ( 7.151 2.011 -2.574) 7.862 9.047 ( 5.567 3.750 2.558) 7.184 9.092 ( -0.532 1.069 -1.349) 1.802 9.124 ( -1.093 -0.439 -0.223) 1.199 9.168 ( -1.057 1.243 -2.836) 3.271 9.324 ( -4.675 1.095 4.044) 6.277 9.394 ( -4.828 0.477 -2.417) 5.420 9.956 ( 4.725 -8.286 1.913) 9.729 10.014 ( 4.084 -8.014 -3.622) 9.697 10.054 ( -1.026 -4.302 0.473) 4.447 10.073 ( 0.633 -2.016 -1.522) 2.604 10.305 ( 4.701 -4.739 4.181) 7.876 10.360 ( 4.769 -2.646 -1.466) 5.647 10.494 ( -2.445 -7.019 2.589) 7.870 10.531 ( -2.107 -4.765 -0.706) 5.257 12.353 ( 11.459 8.494 1.467) 14.339 12.388 ( 10.495 8.728 -1.622) 13.746 12.892 ( -17.155 1.899 0.984) 17.288 12.914 ( -17.254 1.257 -0.924) 17.325 15.620 ( 19.415 0.402 1.688) 19.492 15.652 ( 17.980 0.980 -1.152) 18.043 16.208 ( -11.487 -3.288 0.937) 11.985 16.235 ( -12.846 -2.829 -1.466) 13.235 17.029 ( 1.322 6.855 0.407) 6.993 17.041 ( 1.091 6.858 -0.779) 6.988 17.071 ( -0.919 7.978 0.273) 8.036 17.072 ( -0.544 7.854 0.238) 7.877 19.649 ( 1.041 8.725 1.329) 8.887 19.677 ( 1.094 7.975 -1.224) 8.143 19.717 ( -2.028 9.557 1.434) 9.874 19.750 ( -2.733 11.615 -1.509) 12.027 21.807 ( 19.573 9.905 13.984) 26.015 22.152 ( 10.058 10.492 -17.017) 22.379 22.477 ( -16.566 5.098 5.739) 18.258 22.593 ( -13.730 5.321 -4.251) 15.326 24.714 ( 23.402 -6.955 -0.698) 24.423 24.733 ( 23.700 -5.347 -1.858) 24.367 25.418 ( -12.600 -11.560 2.649) 17.303 25.470 ( -11.440 -6.397 -2.024) 13.262 25.806 ( 0.856 -1.897 0.941) 2.284 25.826 ( 1.126 -0.870 -0.852) 1.658 25.936 ( -4.524 -0.347 2.183) 5.035 25.990 ( -7.750 0.693 -2.582) 8.198 27.017 ( 10.411 -0.262 2.133) 10.631 27.074 ( 13.592 -1.121 -2.781) 13.918 27.473 ( -14.749 -4.935 15.274) 21.798 27.761 ( -23.048 -8.042 -10.913) 26.739 ======================= Grid point 94 (35/50) ======================= q-point: (-0.50 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -12.519 -0.316 9.772) 15.884 1.522 ( 12.519 -0.316 9.772) 15.884 1.784 ( -10.076 -3.315 -12.746) 16.582 1.784 ( 10.076 -3.315 -12.746) 16.582 2.118 ( -4.576 2.574 12.741) 13.780 2.118 ( 4.576 2.574 12.741) 13.780 2.294 ( -5.462 9.390 -1.294) 10.940 2.294 ( 5.462 9.390 -1.294) 10.940 2.374 ( -4.888 11.049 1.081) 12.130 2.374 ( 4.888 11.049 1.081) 12.130 2.601 ( -7.677 0.105 -14.618) 16.511 2.601 ( 7.677 0.105 -14.618) 16.511 3.136 ( -3.052 -9.676 1.009) 10.196 3.136 ( 3.052 -9.676 1.009) 10.196 3.179 ( -5.213 -9.346 -2.621) 11.018 3.179 ( 5.213 -9.346 -2.621) 11.018 3.683 ( -4.975 0.844 10.598) 11.738 3.683 ( 4.975 0.844 10.598) 11.738 3.776 ( -5.824 -1.416 1.323) 6.138 3.776 ( 5.824 -1.416 1.323) 6.138 4.211 ( -8.573 -4.121 9.310) 13.310 4.211 ( 8.573 -4.121 9.310) 13.310 4.502 ( -5.932 -1.464 -11.976) 13.444 4.502 ( 5.932 -1.464 -11.976) 13.444 4.875 ( -9.393 -4.668 -3.145) 10.950 4.875 ( 9.393 -4.668 -3.145) 10.950 4.939 ( -6.585 -3.952 -7.111) 10.466 4.939 ( 6.585 -3.952 -7.111) 10.466 5.373 ( -8.117 -3.417 5.369) 10.314 5.373 ( 8.117 -3.417 5.369) 10.314 5.469 ( -8.453 -1.633 -4.072) 9.523 5.469 ( 8.453 -1.633 -4.072) 9.523 5.705 ( -5.069 -3.338 7.258) 9.461 5.705 ( 5.069 -3.338 7.258) 9.461 5.811 ( -8.576 -0.886 -2.289) 8.920 5.811 ( 8.576 -0.886 -2.289) 8.920 5.989 ( -6.597 -3.963 7.625) 10.834 5.989 ( 6.597 -3.963 7.625) 10.834 6.125 ( -7.601 -0.694 -3.466) 8.383 6.125 ( 7.601 -0.694 -3.466) 8.383 6.309 ( -14.488 -5.070 -0.729) 15.367 6.309 ( 14.488 -5.070 -0.729) 15.367 6.327 ( -14.211 -2.232 -3.475) 14.799 6.327 ( 14.211 -2.232 -3.475) 14.799 6.540 ( -11.084 2.837 3.527) 11.972 6.540 ( 11.084 2.837 3.527) 11.972 6.608 ( -9.281 4.789 -2.756) 10.801 6.608 ( 9.281 4.789 -2.756) 10.801 6.875 ( -5.589 4.163 2.977) 7.579 6.875 ( 5.589 4.163 2.977) 7.579 6.923 ( -1.164 3.248 -1.118) 3.627 6.923 ( 1.164 3.248 -1.118) 3.627 7.877 ( -4.130 -2.995 3.649) 6.273 7.877 ( 4.130 -2.995 3.649) 6.273 7.973 ( -5.433 1.005 -4.875) 7.368 7.973 ( 5.433 1.005 -4.875) 7.368 8.296 ( -2.208 -2.685 3.128) 4.676 8.296 ( 2.208 -2.685 3.128) 4.676 8.371 ( -3.992 -0.290 -3.108) 5.068 8.371 ( 3.992 -0.290 -3.108) 5.068 8.945 ( -5.831 -1.405 1.263) 6.130 8.945 ( 5.831 -1.405 1.263) 6.130 9.002 ( -5.298 1.229 -3.354) 6.389 9.002 ( 5.298 1.229 -3.354) 6.389 9.215 ( -6.563 2.435 4.091) 8.107 9.215 ( 6.563 2.435 4.091) 8.107 9.284 ( -6.667 2.159 -2.352) 7.392 9.284 ( 6.667 2.159 -2.352) 7.392 10.019 ( -2.481 -5.582 1.528) 6.296 10.019 ( 2.481 -5.582 1.528) 6.296 10.062 ( -1.463 -4.494 -2.410) 5.305 10.062 ( 1.463 -4.494 -2.410) 5.305 10.416 ( -5.641 -7.024 2.952) 9.480 10.416 ( 5.641 -7.024 2.952) 9.480 10.463 ( -5.052 -4.396 -1.340) 6.830 10.463 ( 5.052 -4.396 -1.340) 6.830 12.595 ( -14.212 5.309 1.031) 15.206 12.595 ( 14.212 5.309 1.031) 15.206 12.618 ( -13.899 4.794 -1.030) 14.739 12.618 ( 13.899 4.794 -1.030) 14.739 15.957 ( -15.844 -1.724 0.274) 15.940 15.957 ( 15.844 -1.724 0.274) 15.940 15.963 ( -15.186 -1.321 -0.219) 15.244 15.963 ( 15.186 -1.321 -0.219) 15.244 17.051 ( -1.088 7.945 0.390) 8.029 17.051 ( 1.088 7.945 0.390) 8.029 17.059 ( -0.779 7.991 -0.300) 8.035 17.059 ( 0.779 7.991 -0.300) 8.035 19.679 ( -1.930 8.611 1.255) 8.913 19.679 ( 1.930 8.611 1.255) 8.913 19.707 ( -1.923 9.414 -1.228) 9.686 19.707 ( 1.923 9.414 -1.228) 9.686 22.154 ( -17.521 6.914 8.977) 20.866 22.154 ( 17.521 6.914 8.977) 20.866 22.353 ( -11.552 7.264 -8.696) 16.181 22.353 ( 11.552 7.264 -8.696) 16.181 25.108 ( -13.439 -10.483 2.220) 17.189 25.108 ( 13.439 -10.483 2.220) 17.189 25.170 ( -14.918 -7.003 -3.228) 16.793 25.170 ( 14.918 -7.003 -3.228) 16.793 25.859 ( -3.827 0.382 0.401) 3.866 25.859 ( 3.827 0.382 0.401) 3.866 25.872 ( -3.880 0.025 -0.775) 3.957 25.872 ( 3.880 0.025 -0.775) 3.957 27.224 ( -11.768 -2.075 7.274) 13.990 27.224 ( 11.768 -2.075 7.274) 13.990 27.374 ( -17.983 -4.054 -6.115) 19.422 27.374 ( 17.983 -4.054 -6.115) 19.422 ======================= Grid point 99 (36/50) ======================= q-point: ( 0.00 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 18.158 24.090) 30.167 1.021 ( 0.000 20.170 2.024) 20.272 1.160 ( 0.000 13.303 -13.365) 18.857 1.383 ( 0.000 10.335 -10.393) 14.657 1.664 ( 0.000 19.059 -0.273) 19.061 1.746 ( 0.000 10.028 -7.198) 12.344 1.866 ( 0.000 30.375 15.509) 34.105 2.046 ( 0.000 7.824 -11.162) 13.631 2.303 ( 0.000 14.343 1.474) 14.418 2.455 ( 0.000 6.841 25.568) 26.467 2.692 ( 0.000 15.234 -27.061) 31.054 2.845 ( 0.000 6.656 -7.647) 10.138 3.111 ( 0.000 10.357 9.261) 13.894 3.220 ( 0.000 3.209 -1.202) 3.426 3.357 ( 0.000 2.121 2.125) 3.002 3.451 ( 0.000 6.881 -6.821) 9.689 3.579 ( 0.000 -9.500 10.645) 14.268 3.712 ( 0.000 -3.579 12.502) 13.004 3.718 ( 0.000 -24.973 5.505) 25.572 3.838 ( 0.000 1.081 -9.227) 9.290 3.954 ( 0.000 -6.835 -3.390) 7.629 4.074 ( 0.000 -16.241 -17.865) 24.143 4.283 ( 0.000 -10.170 4.910) 11.293 4.329 ( 0.000 -8.660 -4.779) 9.891 4.383 ( 0.000 -12.203 -4.580) 13.034 4.428 ( 0.000 -11.701 -7.434) 13.862 4.593 ( 0.000 -21.656 8.489) 23.261 4.743 ( 0.000 -7.244 10.147) 12.467 4.816 ( 0.000 -17.813 -13.437) 22.313 4.943 ( 0.000 -13.912 -2.910) 14.213 5.095 ( 0.000 -5.160 8.301) 9.774 5.248 ( 0.000 -6.412 13.979) 15.380 5.307 ( 0.000 7.197 -10.754) 12.940 5.336 ( 0.000 -10.328 3.867) 11.028 5.475 ( 0.000 -5.575 6.363) 8.459 5.572 ( 0.000 -8.199 6.685) 10.579 5.626 ( 0.000 -7.489 -7.908) 10.892 5.748 ( 0.000 -1.933 -7.079) 7.338 6.002 ( 0.000 0.122 6.637) 6.639 6.125 ( 0.000 0.406 -2.362) 2.397 6.329 ( 0.000 12.576 5.699) 13.807 6.518 ( 0.000 8.806 -8.819) 12.463 6.595 ( 0.000 -0.714 1.612) 1.763 6.669 ( 0.000 -1.630 -3.069) 3.475 7.028 ( 0.000 2.811 7.002) 7.545 7.124 ( 0.000 -0.840 -2.327) 2.474 7.196 ( 0.000 -4.924 7.906) 9.314 7.263 ( 0.000 -6.127 2.319) 6.552 7.276 ( 0.000 -0.987 0.007) 0.987 7.300 ( 0.000 6.747 -1.956) 7.024 7.444 ( 0.000 -2.399 1.363) 2.759 7.533 ( 0.000 -3.933 -5.268) 6.574 7.756 ( 0.000 -1.093 7.523) 7.602 7.865 ( 0.000 -3.732 5.284) 6.469 8.003 ( 0.000 -0.659 -7.397) 7.426 8.014 ( 0.000 -0.149 -15.956) 15.956 8.437 ( 0.000 1.174 5.290) 5.418 8.492 ( 0.000 3.295 6.166) 6.991 8.514 ( 0.000 1.685 -0.112) 1.689 8.598 ( 0.000 6.523 -3.067) 7.208 8.761 ( 0.000 3.755 3.641) 5.230 8.789 ( 0.000 0.480 1.555) 1.628 8.857 ( 0.000 0.732 -4.266) 4.328 8.881 ( 0.000 4.111 -6.510) 7.700 9.314 ( 0.000 -2.246 1.237) 2.564 9.350 ( 0.000 -3.251 -2.166) 3.907 9.423 ( 0.000 -10.185 4.348) 11.074 9.494 ( 0.000 -3.748 4.081) 5.541 9.499 ( 0.000 -5.892 -2.658) 6.464 9.597 ( 0.000 -4.021 -5.798) 7.056 9.883 ( 0.000 -2.471 1.179) 2.738 9.907 ( 0.000 -6.386 -0.920) 6.452 10.197 ( 0.000 -9.977 0.033) 9.977 10.199 ( 0.000 -6.925 -0.153) 6.927 10.407 ( 0.000 -4.292 6.889) 8.117 10.510 ( 0.000 -3.069 -2.507) 3.963 12.371 ( 0.000 19.258 4.010) 19.671 12.458 ( 0.000 18.658 -3.778) 19.036 13.571 ( 0.000 -11.420 3.062) 11.823 13.640 ( 0.000 -11.205 -3.034) 11.609 14.940 ( 0.000 19.492 5.496) 20.252 15.040 ( 0.000 19.704 -3.400) 19.995 16.613 ( 0.000 3.890 4.235) 5.750 16.746 ( 0.000 5.857 -7.723) 9.693 16.805 ( 0.000 -6.000 1.417) 6.165 16.838 ( 0.000 -5.039 -1.575) 5.280 17.217 ( 0.000 6.002 0.822) 6.058 17.233 ( 0.000 6.252 -0.674) 6.288 19.842 ( 0.000 7.996 1.744) 8.184 19.888 ( 0.000 7.852 -2.441) 8.223 20.087 ( 0.000 -2.798 0.808) 2.912 20.105 ( 0.000 -2.678 -0.823) 2.801 21.471 ( 0.000 48.662 30.462) 57.410 22.457 ( 0.000 37.685 -66.582) 76.507 23.061 ( 0.000 -0.253 6.081) 6.086 23.225 ( 0.000 1.867 -9.307) 9.492 23.767 ( 0.000 5.759 9.009) 10.693 23.926 ( 0.000 7.443 -5.855) 9.470 25.240 ( 0.000 -26.132 27.971) 38.278 25.549 ( 0.000 -18.391 -7.045) 19.694 25.760 ( 0.000 4.130 2.439) 4.797 25.815 ( 0.000 5.567 -2.500) 6.103 26.189 ( 0.000 -1.989 11.060) 11.238 26.446 ( 0.000 -4.696 -12.937) 13.762 26.615 ( 0.000 7.192 1.326) 7.313 26.643 ( 0.000 6.782 -1.180) 6.884 27.829 ( 0.000 -23.302 29.690) 37.742 28.316 ( 0.000 -30.103 -15.954) 34.069 ======================= Grid point 100 (37/50) ======================= q-point: ( 0.12 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 7.389 15.024 18.374) 24.858 1.228 ( 10.221 12.233 13.039) 20.594 1.347 ( 15.062 12.170 -8.572) 21.177 1.473 ( 8.423 14.745 -6.262) 18.099 1.653 ( 3.653 10.278 -10.573) 15.191 1.782 ( 8.451 14.310 -10.066) 19.430 2.051 ( 4.320 12.125 2.749) 13.162 2.204 ( 19.796 15.790 0.098) 25.323 2.296 ( 1.194 15.954 4.693) 16.673 2.504 ( 1.210 11.547 13.370) 17.707 2.573 ( -7.046 16.756 -6.092) 19.171 2.855 ( 0.976 2.508 -7.659) 8.118 3.028 ( -7.574 5.061 2.092) 9.346 3.168 ( -3.756 2.423 -2.554) 5.148 3.267 ( -11.950 -11.025 1.169) 16.301 3.426 ( -5.740 4.612 -4.069) 8.413 3.517 ( 0.127 -2.155 4.174) 4.699 3.634 ( 1.043 -2.990 -4.019) 5.116 3.795 ( 3.125 -6.114 3.698) 7.799 3.883 ( 3.707 -12.510 9.396) 16.079 4.033 ( 4.433 -6.489 -0.828) 7.903 4.110 ( -1.102 -13.943 -5.745) 15.121 4.287 ( 3.953 -3.000 -0.004) 4.962 4.343 ( 3.788 -8.123 -6.684) 11.181 4.428 ( 6.824 -7.758 -5.854) 11.875 4.585 ( 6.728 -12.457 -3.355) 14.550 4.617 ( 4.764 -16.188 4.363) 17.429 4.769 ( 3.623 -22.202 -2.911) 22.683 4.867 ( 3.386 -8.507 1.982) 9.368 5.003 ( 2.408 -10.018 0.355) 10.309 5.095 ( 0.185 -6.727 1.059) 6.812 5.139 ( -2.067 -3.592 1.270) 4.335 5.214 ( -6.067 -1.685 5.296) 8.228 5.405 ( 2.996 -0.318 -2.263) 3.768 5.493 ( 1.608 -6.411 5.339) 8.496 5.590 ( -0.890 -4.282 -3.858) 5.832 5.698 ( 8.223 -7.028 3.452) 11.354 5.787 ( 4.271 -2.767 -4.613) 6.869 5.913 ( -6.095 -0.379 6.100) 8.631 6.060 ( -3.191 0.692 -5.328) 6.249 6.421 ( 3.721 6.323 3.955) 8.334 6.493 ( -4.043 2.812 -1.120) 5.051 6.640 ( -0.548 0.408 -0.313) 0.752 6.649 ( 3.351 2.514 -2.706) 4.987 6.926 ( -9.348 0.460 5.717) 10.967 7.011 ( -7.986 -1.261 -2.324) 8.412 7.153 ( -5.142 -3.106 3.663) 7.036 7.209 ( -6.894 2.328 -1.478) 7.425 7.242 ( -6.106 -0.229 3.841) 7.218 7.273 ( -1.367 0.765 3.404) 3.747 7.418 ( -8.672 -2.897 -1.984) 9.356 7.465 ( -1.666 -1.992 -3.270) 4.176 7.757 ( -0.114 -0.631 5.395) 5.433 7.876 ( 1.437 -3.800 5.716) 7.013 7.951 ( -2.631 -0.699 -8.752) 9.166 8.073 ( 1.735 -0.862 -11.670) 11.830 8.349 ( -4.731 1.835 4.739) 6.943 8.430 ( -6.065 3.250 -2.436) 7.299 8.542 ( 1.614 0.447 6.138) 6.362 8.614 ( -0.772 -0.681 0.718) 1.254 8.739 ( -2.046 0.278 -0.727) 2.189 8.778 ( -0.612 1.731 -3.821) 4.240 8.906 ( 5.474 5.222 1.136) 7.650 8.955 ( 6.334 6.508 -3.073) 9.587 9.271 ( -6.071 -4.882 1.723) 7.979 9.311 ( -1.805 -2.592 -1.351) 3.436 9.407 ( -3.960 -5.812 1.748) 7.246 9.441 ( 0.498 -5.653 -0.663) 5.713 9.569 ( 3.874 -4.800 1.140) 6.273 9.619 ( 2.877 -4.685 -4.180) 6.907 9.925 ( 2.699 -4.551 0.285) 5.299 9.930 ( 2.743 -4.932 -0.040) 5.643 10.190 ( -0.694 -9.107 0.855) 9.173 10.208 ( 0.975 -5.620 -0.829) 5.764 10.400 ( -0.654 -4.767 6.311) 7.936 10.495 ( -1.392 -3.501 -2.399) 4.467 12.383 ( 1.672 18.289 3.792) 18.753 12.466 ( 1.119 17.762 -3.630) 18.164 13.447 ( -11.764 -8.214 2.614) 14.584 13.505 ( -12.680 -7.689 -2.532) 15.043 15.078 ( 13.004 16.207 4.642) 21.291 15.166 ( 12.040 16.549 -3.235) 20.720 16.518 ( -7.482 1.830 3.658) 8.527 16.618 ( -8.637 1.724 -5.068) 10.161 16.926 ( 7.740 -2.084 -0.299) 8.021 16.937 ( 7.300 -1.211 -1.154) 7.490 17.220 ( 0.320 6.118 0.818) 6.180 17.235 ( 0.172 6.352 -0.566) 6.380 19.836 ( -0.494 8.019 1.156) 8.117 19.875 ( -1.372 8.008 -2.593) 8.528 20.045 ( -4.849 2.213 1.627) 5.573 20.064 ( -2.381 0.216 -0.312) 2.411 21.593 ( 11.342 39.621 26.955) 49.245 22.422 ( -2.568 32.333 -51.888) 61.191 23.018 ( -5.075 2.174 5.110) 7.523 23.160 ( -7.049 3.882 -7.558) 11.040 23.882 ( 11.693 2.002 5.515) 13.082 24.001 ( 8.512 3.987 -4.266) 10.323 25.245 ( -0.129 -25.338 22.142) 33.650 25.515 ( -3.531 -17.638 -6.693) 19.192 25.765 ( 0.536 3.311 2.408) 4.129 25.821 ( 0.518 4.960 -2.499) 5.578 26.129 ( -5.131 -0.827 8.870) 10.280 26.327 ( -9.002 -1.856 -8.852) 12.761 26.692 ( 6.915 5.490 1.923) 9.037 26.752 ( 8.040 3.975 -4.188) 9.899 27.744 ( -8.176 -18.964 26.110) 33.290 28.191 ( -12.391 -26.144 -15.319) 32.738 ======================= Grid point 101 (38/50) ======================= q-point: ( 0.25 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 17.404 6.631 22.186) 28.967 1.337 ( 7.116 11.392 13.264) 18.877 1.605 ( 11.300 9.513 -16.554) 22.186 1.729 ( 18.086 7.404 6.846) 20.707 1.835 ( 4.080 8.053 -26.802) 28.281 1.956 ( 15.123 9.901 -9.600) 20.466 2.122 ( -1.467 4.737 7.693) 9.153 2.244 ( -2.040 7.817 5.399) 9.717 2.350 ( -5.491 9.720 -4.543) 12.053 2.540 ( 10.312 5.419 -7.743) 13.988 2.607 ( -5.606 2.890 13.385) 14.797 2.862 ( -0.646 2.789 -3.997) 4.917 2.929 ( -0.310 -1.948 9.705) 9.903 3.119 ( -0.831 -2.799 -7.542) 8.087 3.204 ( 0.250 10.374 2.704) 10.723 3.273 ( 11.178 17.735 -5.273) 21.617 3.512 ( -8.429 -10.030 4.130) 13.737 3.631 ( -6.378 -4.601 -6.752) 10.365 3.857 ( 1.718 1.315 8.172) 8.454 3.909 ( 2.101 -2.210 7.272) 7.886 4.097 ( 6.011 -9.752 7.416) 13.646 4.221 ( 12.183 -3.994 -10.627) 16.652 4.318 ( -2.293 -0.950 8.025) 8.400 4.434 ( 2.440 -5.670 -10.396) 12.091 4.554 ( 5.271 -11.270 -4.271) 13.155 4.611 ( -2.810 -8.884 0.972) 9.368 4.759 ( 9.645 -8.231 -5.764) 13.928 4.848 ( -0.093 -15.396 -7.237) 17.012 4.887 ( 2.501 -15.820 7.165) 17.547 5.011 ( 4.055 -14.330 -3.962) 15.411 5.144 ( 2.434 -5.904 0.683) 6.422 5.165 ( 7.959 -4.397 8.643) 12.545 5.291 ( 6.818 1.452 -2.299) 7.340 5.456 ( 4.543 0.281 -7.938) 9.151 5.508 ( 2.906 -5.997 6.213) 9.111 5.615 ( 3.850 -6.334 -2.354) 7.777 5.791 ( 0.372 -1.127 3.545) 3.739 5.831 ( 0.243 -6.864 3.177) 7.567 5.980 ( 14.155 -3.387 4.223) 15.154 6.099 ( 7.362 1.012 -4.826) 8.860 6.361 ( -8.585 1.105 -0.813) 8.694 6.388 ( -5.798 5.589 -3.978) 8.982 6.609 ( -5.222 0.111 4.375) 6.814 6.642 ( -5.821 -1.400 1.986) 6.308 6.724 ( -11.205 -1.370 5.748) 12.668 6.857 ( -10.111 2.013 -5.673) 11.767 7.016 ( -14.121 0.045 3.208) 14.481 7.067 ( -9.264 5.746 1.010) 10.948 7.087 ( -3.318 -0.630 -0.817) 3.475 7.144 ( -8.911 -2.125 -4.019) 10.004 7.262 ( -5.636 3.266 7.136) 9.662 7.389 ( -7.993 1.185 -4.500) 9.248 7.752 ( -0.238 -0.323 4.619) 4.637 7.879 ( -3.587 -2.409 3.086) 5.310 7.924 ( 1.893 -2.091 -4.066) 4.949 8.049 ( -3.510 -0.368 -6.546) 7.437 8.276 ( -3.648 -1.667 3.087) 5.061 8.341 ( -2.878 -0.177 -3.865) 4.822 8.529 ( -5.272 -3.087 1.144) 6.215 8.546 ( -4.275 -3.319 0.006) 5.412 8.718 ( 1.177 0.351 3.873) 4.063 8.802 ( 3.019 2.820 -4.891) 6.402 9.029 ( 7.064 6.654 3.367) 10.272 9.088 ( 7.003 6.914 -2.400) 10.130 9.147 ( -6.541 -5.580 2.338) 8.910 9.228 ( -5.849 -4.056 -4.768) 8.567 9.374 ( -0.517 -1.372 3.271) 3.584 9.439 ( -0.913 -2.002 -2.234) 3.136 9.660 ( 5.689 -7.299 1.401) 9.360 9.704 ( 5.824 -7.775 -3.094) 10.195 9.952 ( 0.514 -6.625 1.643) 6.845 9.991 ( 2.259 -3.696 -1.940) 4.746 10.180 ( 0.143 -6.117 3.356) 6.978 10.239 ( 2.359 -3.461 -2.165) 4.715 10.384 ( -1.210 -5.894 5.103) 7.890 10.464 ( -1.836 -4.542 -2.215) 5.377 12.444 ( 4.812 15.181 2.790) 16.167 12.508 ( 3.348 14.903 -2.846) 15.537 13.188 ( -14.401 -3.096 1.782) 14.838 13.227 ( -15.429 -2.422 -1.699) 15.710 15.371 ( 16.843 11.115 3.250) 20.440 15.439 ( 15.628 11.488 -2.752) 19.590 16.365 ( -8.557 1.305 2.795) 9.096 16.437 ( -10.497 1.332 -3.539) 11.157 17.058 ( 5.993 1.307 0.013) 6.134 17.068 ( 6.102 1.305 -0.779) 6.288 17.226 ( 0.280 6.379 0.697) 6.423 17.237 ( -0.060 6.583 -0.287) 6.589 19.831 ( 0.195 8.043 0.067) 8.046 19.846 ( -1.211 8.579 -1.497) 8.792 19.963 ( -3.469 6.654 3.015) 8.087 20.010 ( -3.173 4.582 -1.409) 5.749 21.839 ( 13.687 26.582 20.261) 36.117 22.397 ( 0.408 23.682 -31.034) 39.040 22.865 ( -10.716 6.198 4.817) 13.284 22.974 ( -11.703 7.347 -4.455) 14.519 24.172 ( 17.833 -5.091 2.154) 18.670 24.243 ( 16.177 -3.030 -2.712) 16.680 25.210 ( -4.083 -23.397 13.204) 27.175 25.414 ( -7.387 -17.520 -6.368) 20.052 25.781 ( 1.240 2.837 2.286) 3.849 25.832 ( 0.708 4.038 -2.281) 4.692 26.029 ( -5.022 0.333 5.521) 7.471 26.156 ( -8.678 -0.263 -5.810) 10.446 26.845 ( 8.876 2.817 1.767) 9.478 26.900 ( 7.509 2.251 -3.751) 8.690 27.556 ( -10.877 -11.809 18.390) 24.412 27.895 ( -17.631 -18.128 -12.604) 28.255 ======================= Grid point 102 (39/50) ======================= q-point: ( 0.38 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 7.858 9.073 13.625) 18.157 1.660 ( 9.965 5.412 9.283) 14.654 1.701 ( 3.062 2.507 -9.149) 9.969 1.926 ( -8.331 -3.749 -2.838) 9.567 1.964 ( 1.391 -0.461 1.629) 2.191 2.001 ( 11.636 6.428 -11.052) 17.287 2.130 ( 9.309 -3.962 -0.477) 10.128 2.339 ( 14.469 -1.286 -10.592) 17.978 2.367 ( -11.086 -2.151 14.255) 18.186 2.505 ( 7.162 3.080 5.464) 9.520 2.662 ( -1.541 5.042 -9.243) 10.641 2.745 ( -0.900 3.860 -12.251) 12.876 2.980 ( 0.175 3.998 4.928) 6.349 3.083 ( -4.739 -1.718 -4.378) 6.677 3.336 ( 1.315 14.886 2.075) 15.088 3.370 ( -5.378 13.674 -0.931) 14.723 3.466 ( 9.296 1.087 6.097) 11.170 3.587 ( 7.152 0.742 -2.386) 7.576 3.855 ( 0.108 1.198 11.037) 11.103 3.885 ( -6.290 5.712 6.653) 10.791 4.136 ( -4.419 -0.052 19.536) 20.029 4.280 ( -1.010 -6.836 -5.151) 8.619 4.398 ( -0.659 0.201 -4.961) 5.009 4.450 ( 5.116 -6.500 -13.127) 15.515 4.603 ( 6.187 -6.842 3.491) 9.863 4.678 ( 5.419 -11.810 -2.884) 13.311 4.780 ( -0.107 -6.176 -10.726) 12.378 4.879 ( 0.390 -11.634 -11.763) 16.549 5.049 ( 10.754 -18.983 6.419) 22.742 5.160 ( 6.665 -14.551 -2.986) 16.281 5.195 ( 6.501 -8.758 1.065) 10.959 5.280 ( 5.790 -3.963 -4.695) 8.443 5.443 ( 7.500 0.069 8.266) 11.162 5.541 ( 2.011 -7.770 0.774) 8.063 5.658 ( 13.146 -1.942 6.689) 14.877 5.748 ( 8.263 -8.768 4.691) 12.929 5.852 ( 0.382 -6.939 1.287) 7.067 5.894 ( 13.877 -0.042 -9.424) 16.775 6.084 ( -12.090 -2.990 2.762) 12.756 6.155 ( -7.600 -4.659 -3.787) 9.685 6.289 ( 9.310 2.632 4.487) 10.665 6.346 ( -2.881 4.725 -2.451) 6.052 6.422 ( -9.408 0.715 6.736) 11.593 6.504 ( -8.005 6.396 1.048) 10.300 6.564 ( -4.805 2.238 1.564) 5.526 6.628 ( -7.895 4.994 -4.710) 10.462 6.737 ( -10.664 -8.672 -0.209) 13.747 6.839 ( -12.963 0.236 -7.795) 15.128 6.992 ( -3.651 4.958 6.614) 9.036 7.081 ( -6.067 5.201 0.383) 8.001 7.142 ( -8.056 7.776 1.133) 11.254 7.189 ( -10.236 5.436 -2.117) 11.781 7.770 ( 2.631 -1.074 4.496) 5.318 7.824 ( -1.285 -3.637 3.792) 5.409 7.952 ( 0.152 1.207 -4.016) 4.196 7.991 ( -1.165 -3.775 -5.663) 6.905 8.238 ( -0.892 -2.319 3.249) 4.090 8.290 ( -1.382 -3.947 -3.284) 5.317 8.380 ( -8.635 -2.222 2.140) 9.169 8.449 ( -6.304 -3.773 -3.142) 7.991 8.788 ( 5.419 -1.506 5.820) 8.093 8.881 ( 4.888 0.763 -3.404) 6.005 9.029 ( -5.683 -4.647 1.895) 7.581 9.109 ( -5.425 -2.244 -5.178) 7.828 9.163 ( 6.892 5.428 2.996) 9.270 9.224 ( 6.009 4.015 -2.332) 7.594 9.352 ( -2.266 1.421 2.361) 3.568 9.401 ( -3.080 0.122 -2.142) 3.753 9.774 ( 6.024 -8.384 1.584) 10.444 9.824 ( 6.396 -9.293 -3.200) 11.726 9.938 ( -2.011 -6.868 2.121) 7.464 9.995 ( -1.860 -5.978 -3.276) 7.066 10.212 ( 3.194 -3.888 5.379) 7.365 10.298 ( 3.718 -2.890 -2.793) 5.475 10.348 ( -2.620 -6.246 4.594) 8.184 10.426 ( -2.321 -5.055 -2.449) 6.077 12.560 ( 7.397 11.097 1.444) 13.415 12.594 ( 5.891 10.795 -1.567) 12.398 12.931 ( -12.369 1.712 0.929) 12.521 12.951 ( -13.299 2.213 -0.867) 13.510 15.686 ( 16.081 6.752 1.948) 17.550 15.729 ( 14.652 7.214 -1.850) 16.436 16.190 ( -10.093 1.940 1.323) 10.363 16.223 ( -12.137 1.874 -1.530) 12.376 17.150 ( 3.785 4.271 0.260) 5.713 17.160 ( 3.676 4.095 -0.614) 5.537 17.227 ( -0.371 6.499 0.344) 6.518 17.230 ( -0.747 6.638 0.022) 6.680 19.837 ( 0.696 8.567 0.368) 8.603 19.851 ( 1.557 8.136 -0.742) 8.317 19.908 ( -2.533 7.879 2.094) 8.537 19.949 ( -3.182 6.887 -1.514) 7.736 22.098 ( 13.745 18.439 13.836) 26.840 22.444 ( 4.490 17.568 -17.376) 25.114 22.630 ( -13.753 10.024 5.651) 17.932 22.752 ( -11.182 10.365 -4.756) 15.972 24.519 ( 18.039 -11.909 2.313) 21.739 24.579 ( 18.617 -9.732 -1.811) 21.085 25.081 ( -9.472 -20.408 6.677) 23.469 25.227 ( -12.545 -17.012 -6.077) 21.994 25.818 ( 2.830 2.698 1.500) 4.188 25.851 ( 1.395 3.305 -1.461) 3.874 25.946 ( -3.808 1.190 2.606) 4.765 26.007 ( -6.995 1.197 -2.858) 7.651 27.017 ( 8.690 0.368 1.124) 8.770 27.051 ( 9.533 -0.946 -1.917) 9.770 27.354 ( -10.229 -6.480 10.732) 16.180 27.563 ( -16.804 -10.834 -8.263) 21.634 ======================= Grid point 103 (40/50) ======================= q-point: (-0.50 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -10.872 5.292 6.105) 13.545 1.575 ( 10.872 5.292 6.105) 13.545 1.756 ( -6.910 -0.848 -8.914) 11.310 1.756 ( 6.910 -0.848 -8.914) 11.311 2.100 ( -10.086 -5.627 13.657) 17.886 2.100 ( 10.086 -5.627 13.657) 17.886 2.348 ( -17.579 -4.146 -2.455) 18.228 2.348 ( 17.579 -4.146 -2.455) 18.228 2.472 ( -10.727 -4.067 -2.177) 11.677 2.472 ( 10.727 -4.067 -2.177) 11.677 2.622 ( -10.081 2.429 -13.371) 16.921 2.622 ( 10.081 2.428 -13.371) 16.921 3.132 ( -14.675 12.705 3.686) 19.757 3.132 ( 14.675 12.705 3.686) 19.757 3.207 ( -13.210 13.840 -4.057) 19.557 3.207 ( 13.210 13.840 -4.057) 19.557 3.689 ( -11.278 0.791 8.343) 14.050 3.689 ( 11.278 0.791 8.343) 14.050 3.798 ( -9.380 3.935 2.617) 10.503 3.798 ( 9.380 3.935 2.617) 10.503 4.135 ( -7.791 -3.183 12.766) 15.290 4.135 ( 7.791 -3.183 12.766) 15.290 4.456 ( -4.332 -3.101 -11.769) 12.918 4.456 ( 4.332 -3.101 -11.769) 12.918 4.720 ( -2.368 -10.151 -1.034) 10.475 4.720 ( 2.368 -10.151 -1.034) 10.475 4.836 ( -4.209 -5.346 -10.661) 12.647 4.836 ( 4.209 -5.346 -10.661) 12.647 5.219 ( -3.985 -13.417 3.355) 14.392 5.219 ( 3.985 -13.417 3.355) 14.392 5.294 ( -5.706 -11.745 -2.222) 13.246 5.294 ( 5.706 -11.745 -2.222) 13.246 5.614 ( -8.450 -4.838 6.876) 11.920 5.614 ( 8.450 -4.838 6.876) 11.920 5.741 ( -9.860 -4.476 -2.840) 11.195 5.741 ( 9.860 -4.476 -2.840) 11.195 5.933 ( -9.770 -3.612 8.192) 13.252 5.933 ( 9.770 -3.612 8.192) 13.252 6.081 ( -3.858 -5.582 -4.849) 8.340 6.081 ( 3.858 -5.582 -4.849) 8.340 6.271 ( -5.421 0.258 1.581) 5.652 6.271 ( 5.421 0.258 1.581) 5.652 6.341 ( -11.984 4.424 -5.487) 13.903 6.341 ( 11.984 4.424 -5.487) 13.903 6.600 ( -11.646 2.452 4.449) 12.706 6.600 ( 11.646 2.452 4.449) 12.706 6.677 ( -2.646 3.041 -1.644) 4.353 6.677 ( 2.646 3.041 -1.644) 4.353 6.995 ( -2.946 5.649 1.140) 6.472 6.995 ( 2.946 5.649 1.140) 6.472 7.027 ( -6.499 8.417 -1.301) 10.713 7.027 ( 6.499 8.417 -1.301) 10.713 7.814 ( -1.063 -3.206 6.144) 7.011 7.814 ( 1.063 -3.206 6.144) 7.011 7.971 ( -2.083 -1.232 -8.420) 8.761 7.971 ( 2.083 -1.232 -8.420) 8.761 8.247 ( -3.783 -2.654 4.626) 6.538 8.247 ( 3.783 -2.654 4.626) 6.538 8.334 ( -5.005 -3.488 -2.847) 6.732 8.334 ( 5.005 -3.488 -2.847) 6.732 8.896 ( -5.202 -3.766 4.448) 7.812 8.896 ( 5.202 -3.766 4.448) 7.812 9.007 ( -4.847 -0.890 -5.071) 7.071 9.007 ( 4.847 -0.890 -5.071) 7.071 9.280 ( -5.158 3.723 2.229) 6.740 9.280 ( 5.158 3.723 2.229) 6.740 9.327 ( -4.631 1.814 -2.081) 5.391 9.327 ( 4.631 1.814 -2.081) 5.391 9.876 ( -4.497 -7.594 1.896) 9.027 9.876 ( 4.497 -7.594 1.896) 9.027 9.931 ( -4.659 -8.081 -3.294) 9.892 9.931 ( 4.659 -8.081 -3.294) 9.892 10.283 ( -3.882 -5.071 5.234) 8.257 10.283 ( 3.882 -5.071 5.234) 8.257 10.371 ( -3.498 -4.144 -2.890) 6.145 10.371 ( 3.498 -4.144 -2.890) 6.145 12.723 ( -9.788 6.758 0.527) 11.907 12.723 ( 9.788 6.758 0.527) 11.907 12.735 ( -9.261 6.300 -0.554) 11.214 12.735 ( 9.261 6.300 -0.554) 11.214 15.970 ( -13.667 3.479 0.682) 14.119 15.970 ( 13.667 3.479 0.682) 14.119 15.985 ( -12.532 4.055 -0.696) 13.190 15.985 ( 12.532 4.055 -0.696) 13.190 17.204 ( -1.997 6.089 0.269) 6.414 17.204 ( 1.997 6.089 0.269) 6.414 17.209 ( -1.664 5.863 -0.214) 6.099 17.209 ( 1.664 5.863 -0.214) 6.099 19.864 ( -1.956 8.342 1.345) 8.673 19.864 ( 1.956 8.342 1.345) 8.673 19.893 ( -2.596 7.763 -1.231) 8.278 19.893 ( 2.596 7.763 -1.231) 8.278 22.362 ( -14.188 13.644 8.854) 21.583 22.362 ( 14.188 13.644 8.854) 21.583 22.566 ( -8.279 13.605 -9.258) 18.421 22.566 ( 8.279 13.605 -9.258) 18.421 24.816 ( -9.529 -17.710 6.257) 21.062 24.816 ( 9.529 -17.710 6.257) 21.062 24.959 ( -12.009 -13.618 -6.426) 19.260 24.959 ( 12.009 -13.618 -6.426) 19.260 25.884 ( -2.971 1.582 0.481) 3.400 25.884 ( 2.971 1.582 0.481) 3.400 25.896 ( -4.277 2.865 -0.535) 5.175 25.896 ( 4.277 2.865 -0.535) 5.175 27.175 ( -8.562 -2.589 4.754) 10.130 27.175 ( 8.562 -2.589 4.754) 10.130 27.274 ( -13.549 -5.335 -4.149) 15.141 27.274 ( 13.549 -5.335 -4.149) 15.141 ======================= Grid point 108 (41/50) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 0.000 14.542 14.623) 20.623 1.405 ( 0.000 17.455 -1.527) 17.521 1.487 ( 0.000 17.326 -10.301) 20.157 1.508 ( 0.000 5.565 1.184) 5.690 1.918 ( 0.000 4.921 -2.249) 5.411 2.006 ( 0.000 11.242 -8.395) 14.031 2.041 ( 0.000 -3.250 -9.876) 10.397 2.166 ( 0.000 -2.981 -20.540) 20.755 2.592 ( 0.000 12.356 17.861) 21.719 2.611 ( 0.000 8.356 23.574) 25.011 2.869 ( 0.000 0.299 -4.494) 4.504 2.889 ( 0.000 -3.850 3.217) 5.017 3.197 ( 0.000 -17.639 7.534) 19.180 3.272 ( 0.000 3.876 6.161) 7.279 3.303 ( 0.000 -14.178 7.133) 15.871 3.416 ( 0.000 12.522 10.564) 16.382 3.466 ( 0.000 5.131 -7.143) 8.795 3.624 ( 0.000 0.277 -4.541) 4.549 3.659 ( 0.000 3.466 9.375) 9.995 3.736 ( 0.000 -12.279 -10.194) 15.959 3.761 ( 0.000 -15.578 -12.096) 19.723 3.956 ( 0.000 11.704 -3.544) 12.229 4.203 ( 0.000 0.715 7.342) 7.377 4.250 ( 0.000 2.554 -9.543) 9.879 4.265 ( 0.000 -4.811 -7.266) 8.714 4.300 ( 0.000 -7.445 -0.430) 7.457 4.310 ( 0.000 1.817 -11.647) 11.788 4.573 ( 0.000 -2.683 7.218) 7.701 4.575 ( 0.000 -5.025 -16.659) 17.401 4.696 ( 0.000 -5.098 -3.819) 6.370 5.082 ( 0.000 -9.534 9.807) 13.677 5.119 ( 0.000 -10.749 4.571) 11.680 5.148 ( 0.000 5.884 13.684) 14.895 5.421 ( 0.000 -0.724 7.871) 7.904 5.432 ( 0.000 -0.718 4.473) 4.530 5.456 ( 0.000 3.744 -3.530) 5.146 5.553 ( 0.000 -0.680 -4.831) 4.878 5.724 ( 0.000 1.499 -11.107) 11.207 5.970 ( 0.000 -2.070 7.291) 7.579 6.111 ( 0.000 -0.630 -4.257) 4.303 6.415 ( 0.000 -13.287 5.038) 14.210 6.497 ( 0.000 -7.138 -1.824) 7.367 6.564 ( 0.000 -0.357 2.216) 2.245 6.686 ( 0.000 0.764 -8.444) 8.478 6.926 ( 0.000 -10.703 3.467) 11.251 7.002 ( 0.000 -8.461 -3.434) 9.131 7.087 ( 0.000 -5.552 7.853) 9.617 7.147 ( 0.000 -5.533 2.955) 6.273 7.246 ( 0.000 -0.129 7.804) 7.806 7.391 ( 0.000 1.595 -5.610) 5.833 7.419 ( 0.000 -0.827 -1.491) 1.705 7.459 ( 0.000 -3.380 -5.008) 6.042 7.759 ( 0.000 1.077 9.051) 9.115 7.812 ( 0.000 -1.014 7.083) 7.155 7.994 ( 0.000 0.017 -9.465) 9.465 8.016 ( 0.000 0.025 -14.719) 14.719 8.461 ( 0.000 1.460 6.418) 6.582 8.550 ( 0.000 1.999 6.640) 6.935 8.563 ( 0.000 3.159 -2.958) 4.328 8.697 ( 0.000 2.100 -6.810) 7.126 8.837 ( 0.000 4.204 1.991) 4.651 8.839 ( 0.000 3.729 5.067) 6.291 8.892 ( 0.000 2.354 -3.564) 4.272 8.961 ( 0.000 3.408 -5.904) 6.817 9.229 ( 0.000 -6.893 8.204) 10.715 9.273 ( 0.000 -1.715 0.741) 1.869 9.295 ( 0.000 -2.545 -1.368) 2.889 9.363 ( 0.000 -6.606 -4.535) 8.013 9.437 ( 0.000 -1.287 4.832) 5.001 9.541 ( 0.000 -1.291 -5.010) 5.174 9.763 ( 0.000 -8.296 2.320) 8.614 9.829 ( 0.000 -5.836 -3.982) 7.065 10.043 ( 0.000 -2.247 5.431) 5.877 10.138 ( 0.000 0.886 -3.483) 3.594 10.316 ( 0.000 -5.068 6.391) 8.156 10.433 ( 0.000 -4.739 -4.183) 6.321 12.724 ( 0.000 15.588 3.457) 15.967 12.799 ( 0.000 14.954 -3.206) 15.294 13.362 ( 0.000 -9.454 2.840) 9.871 13.425 ( 0.000 -10.009 -2.775) 10.386 15.392 ( 0.000 24.590 4.377) 24.976 15.488 ( 0.000 24.133 -4.094) 24.477 16.625 ( 0.000 -12.246 2.240) 12.450 16.677 ( 0.000 -11.334 -2.437) 11.593 16.770 ( 0.000 10.901 5.287) 12.115 16.901 ( 0.000 9.304 -6.370) 11.275 17.281 ( 0.000 -0.130 1.209) 1.216 17.306 ( 0.000 0.596 -1.069) 1.224 19.972 ( 0.000 4.574 1.260) 4.744 20.004 ( 0.000 3.503 -1.623) 3.860 20.042 ( 0.000 -1.491 0.748) 1.668 20.059 ( 0.000 -1.730 -0.770) 1.894 22.243 ( 0.000 29.429 24.886) 38.541 22.961 ( 0.000 16.124 -43.645) 46.528 23.030 ( 0.000 -3.121 8.336) 8.901 23.259 ( 0.000 1.154 -13.292) 13.343 23.907 ( 0.000 8.402 12.534) 15.090 24.120 ( 0.000 11.942 -7.638) 14.176 24.765 ( 0.000 -21.280 27.660) 34.898 25.151 ( 0.000 -20.674 -11.336) 23.578 25.855 ( 0.000 5.222 3.779) 6.446 25.941 ( 0.000 6.786 -3.874) 7.814 26.139 ( 0.000 -3.149 8.320) 8.896 26.338 ( 0.000 -5.931 -9.834) 11.484 26.794 ( 0.000 10.626 0.255) 10.629 26.797 ( 0.000 8.567 -0.053) 8.567 27.458 ( 0.000 -15.217 16.516) 22.457 27.778 ( 0.000 -23.695 -12.431) 26.758 ======================= Grid point 109 (42/50) ======================= q-point: ( 0.12 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -1.454 14.914 7.300) 16.669 1.393 ( 2.138 3.439 -0.613) 4.095 1.636 ( 11.530 11.995 -3.600) 17.023 1.705 ( 8.001 10.756 7.577) 15.399 1.792 ( -1.213 2.846 -11.668) 12.071 2.023 ( 4.346 6.820 -13.759) 15.959 2.167 ( 3.009 3.248 -5.161) 6.800 2.299 ( 12.902 -2.122 -11.614) 17.489 2.555 ( -10.432 -2.883 14.521) 18.111 2.668 ( 4.066 7.009 19.425) 21.048 2.815 ( -7.867 -1.259 -5.857) 9.888 2.905 ( 7.713 6.410 6.701) 12.062 3.007 ( -17.136 -1.618 11.794) 20.866 3.124 ( -6.205 0.519 -5.144) 8.077 3.294 ( 9.404 10.625 1.920) 14.318 3.476 ( -9.501 -3.791 -8.363) 13.213 3.535 ( -3.839 -8.575 7.357) 11.933 3.638 ( 12.268 -4.041 10.000) 16.335 3.738 ( 14.138 6.262 3.318) 15.814 3.810 ( 6.101 1.906 -3.963) 7.520 3.867 ( 4.713 -0.420 -3.571) 5.928 3.980 ( 4.896 -0.644 -9.837) 11.007 4.174 ( -0.242 -3.135 1.985) 3.718 4.249 ( -0.365 -3.179 -7.130) 7.815 4.268 ( -1.382 -9.409 -6.629) 11.593 4.339 ( 8.469 2.513 -1.040) 8.895 4.428 ( 2.980 -6.493 -7.388) 10.277 4.560 ( 7.503 -1.083 -4.463) 8.797 4.670 ( 3.086 -3.235 -0.138) 4.473 4.784 ( 5.141 -9.265 -5.500) 11.938 4.997 ( -2.769 -2.646 6.895) 7.887 5.071 ( 1.487 -4.233 2.196) 4.995 5.265 ( 1.409 3.056 7.187) 7.936 5.399 ( -1.695 -0.745 13.036) 13.167 5.412 ( 0.528 -3.047 -0.379) 3.115 5.563 ( 0.683 0.765 -2.948) 3.121 5.582 ( 10.099 -2.159 1.509) 10.437 5.748 ( 2.207 0.425 -7.832) 8.148 5.909 ( -4.519 0.071 6.183) 7.658 6.062 ( -1.338 0.656 -6.280) 6.455 6.413 ( -1.006 -9.380 1.514) 9.554 6.477 ( -2.190 -7.656 -3.196) 8.580 6.595 ( 0.704 -1.192 5.318) 5.495 6.708 ( -1.707 1.959 -3.291) 4.193 6.861 ( -5.691 -5.912 1.691) 8.378 6.891 ( -8.603 -8.640 -0.501) 12.203 7.009 ( -4.722 -9.523 3.872) 11.313 7.110 ( -2.974 -8.469 -2.729) 9.382 7.264 ( -1.221 -0.265 6.678) 6.794 7.309 ( -6.447 -0.865 3.166) 7.234 7.404 ( -5.720 1.127 -4.463) 7.343 7.439 ( -0.061 -0.126 -5.236) 5.238 7.757 ( -0.276 0.854 7.385) 7.439 7.811 ( 0.178 -1.616 7.959) 8.123 7.959 ( -2.386 1.155 -9.554) 9.914 8.047 ( 1.004 -1.305 -12.597) 12.704 8.392 ( -5.830 1.844 5.331) 8.112 8.480 ( -6.299 1.482 -1.908) 6.747 8.559 ( -2.033 1.490 4.993) 5.593 8.618 ( -8.038 0.883 -0.214) 8.089 8.748 ( -2.906 0.361 -0.436) 2.961 8.824 ( 0.197 2.709 -5.748) 6.358 9.008 ( 7.354 3.490 2.529) 8.523 9.065 ( 5.594 2.935 -1.860) 6.586 9.159 ( -3.767 -3.235 4.714) 6.847 9.252 ( -3.718 -2.896 -3.484) 5.861 9.327 ( 0.128 -1.916 1.653) 2.534 9.349 ( 3.011 -3.144 -0.609) 4.395 9.489 ( 3.627 -2.649 2.146) 4.978 9.554 ( 1.553 -1.466 -4.025) 4.557 9.778 ( 1.397 -8.323 2.639) 8.843 9.849 ( 1.738 -6.829 -4.120) 8.163 10.060 ( 1.754 -1.506 5.626) 6.082 10.157 ( 1.926 0.690 -3.538) 4.087 10.306 ( -0.959 -4.905 5.985) 7.797 10.415 ( -1.721 -4.588 -3.894) 6.259 12.718 ( -0.360 14.709 3.241) 15.066 12.789 ( -0.849 14.049 -3.069) 14.405 13.288 ( -7.240 -7.524 2.607) 10.762 13.345 ( -7.757 -7.888 -2.534) 11.349 15.473 ( 8.012 22.282 3.980) 24.010 15.562 ( 7.296 22.009 -3.843) 23.503 16.542 ( -6.707 -3.864 2.841) 8.245 16.599 ( -5.873 -5.087 -2.120) 8.054 16.894 ( 8.805 1.896 2.110) 9.250 16.962 ( 5.677 4.936 -3.891) 8.470 17.286 ( 0.516 -0.023 1.146) 1.257 17.309 ( 0.290 0.630 -0.944) 1.172 19.963 ( -0.646 4.360 0.763) 4.473 19.990 ( -1.202 3.305 -1.787) 3.944 20.048 ( 0.079 -0.930 0.488) 1.053 20.052 ( -0.449 -0.308 0.291) 0.617 22.272 ( 3.082 27.658 22.537) 35.811 22.885 ( -5.167 14.118 -28.118) 31.885 23.055 ( -0.119 1.970 -2.218) 2.969 23.233 ( -3.140 2.847 -11.848) 12.583 23.948 ( 4.576 5.019 10.587) 12.578 24.118 ( 0.915 8.059 -3.482) 8.826 24.773 ( 0.245 -21.258 21.603) 30.310 25.115 ( -3.766 -20.988 -11.035) 24.010 25.856 ( 0.163 5.029 3.509) 6.134 25.936 ( -0.401 6.136 -3.620) 7.136 26.107 ( -3.010 -1.549 7.198) 7.954 26.271 ( -6.000 -3.577 -7.539) 10.277 26.834 ( 3.814 8.519 0.706) 9.361 26.857 ( 5.276 6.636 -1.629) 8.633 27.425 ( -3.343 -13.573 14.858) 20.400 27.714 ( -6.442 -21.301 -11.336) 24.975 ======================= Grid point 110 (43/50) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 9.252 3.166 9.008) 13.295 1.451 ( 3.253 -0.964 5.564) 6.517 1.715 ( 2.281 4.134 -7.676) 9.012 1.866 ( 10.560 6.562 -9.175) 15.452 1.948 ( 9.555 0.795 -2.204) 9.838 2.080 ( 1.085 3.739 -13.388) 13.943 2.246 ( -11.927 1.527 4.664) 12.897 2.316 ( 4.942 0.924 15.188) 15.999 2.437 ( -8.865 1.401 -12.152) 15.107 2.523 ( -8.167 0.348 5.193) 9.684 2.744 ( -3.761 6.760 4.647) 9.025 2.832 ( 3.892 -0.091 4.169) 5.704 3.009 ( -6.264 0.977 -6.887) 9.360 3.025 ( 3.419 -0.851 -5.840) 6.820 3.392 ( -2.688 -1.463 13.243) 13.592 3.529 ( 4.999 -1.576 2.444) 5.784 3.620 ( 20.234 19.254 5.483) 28.464 3.720 ( 1.036 10.511 -7.472) 12.938 3.911 ( 7.834 3.182 5.657) 10.173 3.992 ( 9.533 -3.195 1.896) 10.231 4.010 ( 5.304 6.143 3.109) 8.692 4.110 ( 3.103 -4.669 -2.096) 5.985 4.234 ( 6.300 -1.165 3.501) 7.301 4.250 ( 1.067 -6.561 -3.062) 7.318 4.283 ( 8.853 -9.665 -2.356) 13.317 4.469 ( 5.737 -8.934 -5.597) 12.002 4.530 ( 7.855 3.144 -3.610) 9.199 4.681 ( 0.795 -0.113 -5.376) 5.436 4.731 ( 7.121 -4.189 -7.740) 11.321 4.823 ( -2.834 -6.451 -7.991) 10.653 4.998 ( 1.124 -4.325 6.759) 8.102 5.136 ( 4.869 -0.210 -2.798) 5.620 5.300 ( 4.652 -2.066 7.619) 9.163 5.400 ( 2.713 -7.596 4.094) 9.046 5.420 ( -0.328 -0.803 2.477) 2.624 5.560 ( 1.677 -1.824 -3.268) 4.101 5.699 ( 2.108 -4.907 5.579) 7.723 5.780 ( -0.525 -0.290 -3.245) 3.300 5.971 ( 12.749 3.397 6.809) 14.847 6.131 ( 5.391 1.851 -5.575) 7.973 6.343 ( -7.169 -2.754 2.080) 7.956 6.428 ( -5.007 -7.113 -4.787) 9.928 6.519 ( -3.721 -5.319 2.656) 7.014 6.601 ( -8.012 -6.152 -3.073) 10.558 6.624 ( -11.835 -2.723 9.916) 15.679 6.806 ( -9.613 -3.629 -6.871) 12.361 6.957 ( -4.100 -8.160 0.803) 9.167 7.013 ( -5.178 -3.066 -4.064) 7.261 7.203 ( -2.507 4.777 2.888) 6.119 7.234 ( -6.528 3.152 1.071) 7.328 7.260 ( -3.353 -0.311 4.713) 5.792 7.394 ( -4.842 -0.575 -5.220) 7.143 7.741 ( -1.236 0.153 6.369) 6.490 7.822 ( 0.413 -3.652 7.941) 8.750 7.903 ( -3.212 1.580 -8.396) 9.127 8.029 ( -2.753 -1.352 -10.307) 10.753 8.269 ( -6.299 0.325 4.745) 7.893 8.347 ( -7.617 0.386 -2.643) 8.072 8.453 ( -8.027 -3.710 1.158) 8.918 8.476 ( -6.797 -3.434 -1.022) 7.683 8.722 ( 0.298 -0.189 6.129) 6.139 8.851 ( 1.586 1.851 -4.562) 5.172 9.024 ( -5.164 -5.512 3.263) 8.228 9.100 ( -0.524 -2.582 -2.100) 3.369 9.193 ( 1.238 4.293 -0.346) 4.481 9.214 ( 5.143 5.209 -1.703) 7.516 9.354 ( 1.722 -0.728 1.570) 2.442 9.395 ( 1.518 -2.112 -1.924) 3.235 9.566 ( 4.679 -2.201 1.362) 5.348 9.605 ( 3.790 -2.075 -2.659) 5.074 9.804 ( 0.968 -7.701 2.790) 8.248 9.873 ( 0.326 -7.759 -3.669) 8.589 10.107 ( 3.111 -0.433 5.633) 6.450 10.205 ( 2.931 0.140 -3.473) 4.547 10.284 ( -1.242 -4.302 5.093) 6.782 10.377 ( -2.067 -4.119 -3.267) 5.649 12.722 ( 1.030 12.097 2.412) 12.378 12.777 ( -0.232 11.556 -2.409) 11.807 13.122 ( -9.434 -3.491 2.052) 10.267 13.167 ( -10.220 -3.539 -1.980) 10.995 15.664 ( 11.328 17.307 3.137) 20.921 15.735 ( 10.300 17.320 -3.192) 20.403 16.408 ( -7.403 0.702 2.477) 7.838 16.462 ( -8.423 -0.229 -2.333) 8.743 17.058 ( 8.088 -0.024 0.885) 8.137 17.087 ( 6.834 1.456 -1.639) 7.177 17.297 ( 0.513 0.267 0.901) 1.071 17.314 ( 0.074 0.754 -0.619) 0.978 19.955 ( -0.162 3.963 0.147) 3.969 19.969 ( -0.672 3.771 -1.195) 4.013 20.033 ( -1.127 1.107 1.137) 1.947 20.048 ( -0.656 0.511 -0.110) 0.839 22.359 ( 5.988 23.882 17.379) 30.137 22.807 ( -2.636 15.848 -20.473) 26.024 23.000 ( -5.517 6.791 0.468) 8.762 23.131 ( -7.336 7.345 -8.110) 13.174 24.081 ( 9.172 -3.003 7.348) 12.130 24.191 ( 7.046 -1.297 0.117) 7.165 24.753 ( -2.645 -20.993 12.115) 24.382 25.011 ( -7.146 -21.121 -10.252) 24.542 25.863 ( 0.703 4.454 2.956) 5.392 25.930 ( -0.131 5.065 -2.961) 5.869 26.041 ( -3.637 0.674 4.996) 6.216 26.147 ( -6.495 -0.628 -4.553) 7.957 26.924 ( 5.378 5.002 1.088) 7.425 26.958 ( 4.989 3.746 -2.375) 6.675 27.339 ( -5.465 -9.782 10.887) 15.623 27.553 ( -10.043 -15.668 -8.527) 20.471 ======================= Grid point 111 (44/50) ======================= q-point: ( 0.38 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 6.042 -7.404 6.425) 11.515 1.579 ( 8.646 -1.790 4.154) 9.758 1.771 ( 2.948 1.921 -0.254) 3.528 1.894 ( -13.289 5.174 3.438) 14.670 2.020 ( -2.280 4.754 4.170) 6.722 2.090 ( 6.582 2.309 -17.858) 19.172 2.119 ( -7.162 1.433 -6.079) 9.502 2.263 ( 6.120 -3.101 -11.455) 13.352 2.335 ( -2.016 -2.693 15.074) 15.445 2.483 ( -1.822 -2.080 6.166) 6.758 2.714 ( -9.316 -0.886 -5.914) 11.070 2.751 ( -2.298 1.730 -5.671) 6.359 3.075 ( 8.422 -3.966 4.901) 10.520 3.182 ( 13.346 4.522 -6.765) 15.631 3.473 ( 10.172 7.353 0.468) 12.560 3.487 ( -2.588 -0.418 0.299) 2.638 3.772 ( -6.669 1.578 3.100) 7.522 3.817 ( -2.299 7.540 1.566) 8.037 3.896 ( 4.016 12.309 12.442) 17.957 4.059 ( -1.573 13.781 10.654) 17.490 4.133 ( 0.808 -2.721 -4.374) 5.214 4.214 ( 3.497 10.327 8.674) 13.932 4.322 ( 7.188 -5.594 -1.136) 9.179 4.396 ( 5.810 4.509 -6.840) 10.043 4.523 ( 10.441 -2.200 2.764) 11.022 4.539 ( 6.217 0.271 -1.831) 6.487 4.637 ( 4.762 -4.140 -2.299) 6.716 4.744 ( 3.525 -4.586 -5.872) 8.243 4.755 ( 1.804 -0.888 -5.566) 5.919 4.859 ( 9.033 -10.318 -10.317) 17.161 5.038 ( 0.571 -9.357 0.241) 9.378 5.188 ( 0.282 -4.177 -11.019) 11.788 5.397 ( 3.700 -3.817 4.975) 7.281 5.423 ( 4.246 -5.097 2.941) 7.257 5.557 ( 9.551 -7.214 7.563) 14.158 5.647 ( 9.740 -4.783 5.316) 12.083 5.751 ( 3.432 -2.157 5.404) 6.755 5.904 ( 11.753 -0.572 -9.762) 15.289 5.980 ( -11.767 -4.177 2.835) 12.804 6.081 ( -12.080 -2.636 -4.736) 13.240 6.250 ( -7.907 -6.436 3.728) 10.855 6.293 ( -7.521 -6.238 -0.750) 9.800 6.443 ( -2.477 -4.858 8.794) 10.347 6.470 ( -2.298 -12.437 3.141) 13.032 6.550 ( 3.057 -0.461 1.024) 3.257 6.729 ( 0.241 4.939 -10.096) 11.242 6.764 ( -10.395 10.967 0.860) 15.135 6.860 ( -9.522 1.442 -6.579) 11.663 7.124 ( -1.888 6.754 1.106) 7.100 7.153 ( -4.525 1.083 -1.332) 4.840 7.252 ( -4.066 2.351 4.347) 6.400 7.289 ( -3.392 5.228 0.668) 6.268 7.729 ( 0.563 -1.737 6.034) 6.304 7.792 ( -2.491 -0.543 4.761) 5.400 7.892 ( 1.845 -3.812 -6.890) 8.087 7.971 ( -2.442 -0.221 -7.758) 8.136 8.194 ( -1.153 -2.942 2.559) 4.067 8.202 ( -6.563 -3.461 -0.573) 7.442 8.293 ( -8.671 -6.587 0.998) 10.935 8.347 ( -6.676 -6.097 -3.324) 9.632 8.751 ( 2.494 -1.808 9.152) 9.656 8.859 ( -1.411 -3.516 3.725) 5.313 8.954 ( -1.154 -1.374 -3.392) 3.837 9.037 ( -3.814 -3.786 -5.957) 8.023 9.270 ( 4.653 4.694 0.828) 6.661 9.294 ( 3.428 2.713 -1.298) 4.560 9.370 ( -0.217 0.200 0.573) 0.644 9.397 ( -1.344 -0.456 -1.885) 2.360 9.666 ( 5.610 -2.237 0.752) 6.086 9.692 ( 5.106 -3.619 -1.833) 6.521 9.805 ( -1.056 -5.991 1.909) 6.376 9.854 ( -2.369 -6.951 -2.542) 7.771 10.169 ( 3.165 -0.517 5.300) 6.195 10.253 ( -0.057 -2.319 2.287) 3.257 10.266 ( 1.315 -1.551 -0.825) 2.195 10.342 ( -1.666 -3.294 -2.926) 4.711 12.762 ( 3.175 8.544 1.141) 9.186 12.788 ( 1.642 8.206 -1.224) 8.457 12.956 ( -7.609 0.706 1.273) 7.747 12.985 ( -8.640 0.851 -1.236) 8.769 15.881 ( 11.300 11.954 2.192) 16.595 15.931 ( 10.122 12.245 -2.279) 16.050 16.260 ( -8.329 3.632 1.357) 9.187 16.290 ( -9.466 3.884 -1.322) 10.316 17.189 ( 5.631 0.149 0.463) 5.652 17.202 ( 5.100 0.666 -0.722) 5.194 17.299 ( -0.466 0.532 0.464) 0.846 17.307 ( -0.956 0.903 -0.230) 1.335 19.960 ( 0.741 3.666 0.209) 3.746 19.970 ( 0.730 3.655 -0.542) 3.767 20.009 ( -1.403 2.410 0.914) 2.934 20.026 ( -1.592 1.567 -0.456) 2.280 22.495 ( 8.377 19.960 12.167) 24.832 22.791 ( 0.343 15.016 -10.540) 18.349 22.862 ( -8.030 13.015 0.312) 15.296 22.983 ( -7.566 11.685 -6.378) 15.312 24.274 ( 10.597 -11.386 6.665) 16.922 24.365 ( 10.225 -11.000 1.967) 15.147 24.673 ( -5.353 -18.836 3.674) 19.923 24.849 ( -9.843 -19.438 -9.322) 23.699 25.885 ( 1.638 3.434 2.331) 4.462 25.935 ( 0.757 4.365 -2.094) 4.901 25.977 ( -3.057 1.751 2.989) 4.620 26.037 ( -4.963 1.676 -2.436) 5.777 27.035 ( 6.221 1.366 0.268) 6.375 27.045 ( 4.653 0.584 -0.888) 4.773 27.230 ( -5.765 -5.654 6.362) 10.280 27.356 ( -10.235 -9.430 -5.110) 14.825 ======================= Grid point 112 (45/50) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -9.629 -3.172 5.103) 11.349 1.632 ( 9.629 -3.172 5.103) 11.350 1.734 ( -7.523 2.746 -1.939) 8.240 1.734 ( 7.523 2.746 -1.939) 8.240 2.010 ( -5.368 -0.191 5.134) 7.430 2.010 ( 5.368 -0.191 5.134) 7.430 2.255 ( -6.639 -2.492 -13.416) 15.174 2.255 ( 6.639 -2.492 -13.416) 15.175 2.415 ( -6.668 -1.223 9.184) 11.416 2.415 ( 6.668 -1.223 9.184) 11.416 2.643 ( -4.901 -0.487 -10.406) 11.512 2.643 ( 4.901 -0.487 -10.406) 11.512 3.301 ( -13.989 -6.660 9.193) 18.016 3.301 ( 13.989 -6.660 9.193) 18.016 3.465 ( -12.937 4.680 -7.083) 15.474 3.465 ( 12.937 4.680 -7.083) 15.474 3.823 ( -8.569 13.115 4.244) 16.231 3.823 ( 8.569 13.115 4.244) 16.231 3.928 ( -14.019 9.499 -4.844) 17.613 3.928 ( 14.019 9.499 -4.844) 17.613 4.139 ( -4.273 5.901 17.707) 19.148 4.139 ( 4.273 5.901 17.707) 19.148 4.418 ( -1.806 2.344 -4.531) 5.411 4.418 ( 1.806 2.344 -4.531) 5.411 4.597 ( -3.507 2.276 0.879) 4.272 4.597 ( 3.507 2.276 0.879) 4.272 4.769 ( -1.136 -0.634 -8.665) 8.762 4.769 ( 1.136 -0.634 -8.665) 8.762 4.936 ( -11.661 -11.924 1.264) 16.726 4.936 ( 11.661 -11.924 1.264) 16.726 5.081 ( -10.391 -9.235 -10.373) 17.345 5.081 ( 10.391 -9.235 -10.373) 17.345 5.524 ( -9.825 -4.315 8.806) 13.882 5.524 ( 9.825 -4.315 8.806) 13.882 5.639 ( -11.059 -6.448 -0.477) 12.810 5.639 ( 11.059 -6.448 -0.477) 12.810 5.860 ( -4.521 -3.021 3.888) 6.684 5.860 ( 4.521 -3.021 3.888) 6.684 5.957 ( -8.024 -6.147 -4.925) 11.244 5.957 ( 8.024 -6.147 -4.925) 11.244 6.227 ( -10.370 -5.201 6.499) 13.298 6.227 ( 10.370 -5.201 6.499) 13.298 6.346 ( -12.565 -5.661 -3.380) 14.190 6.346 ( 12.565 -5.661 -3.380) 14.190 6.656 ( -3.880 3.462 1.206) 5.338 6.656 ( 3.880 3.462 1.206) 5.338 6.759 ( -2.913 4.326 -5.814) 7.810 6.759 ( 2.913 4.326 -5.814) 7.810 7.113 ( -4.825 6.548 5.686) 9.924 7.113 ( 4.825 6.548 5.686) 9.924 7.209 ( -6.866 8.449 -3.025) 11.299 7.209 ( 6.866 8.449 -3.025) 11.299 7.758 ( -1.772 -2.140 6.641) 7.199 7.758 ( 1.772 -2.140 6.641) 7.199 7.935 ( -2.348 -1.895 -9.826) 10.279 7.935 ( 2.348 -1.895 -9.826) 10.279 8.160 ( -3.629 -6.384 3.831) 8.282 8.160 ( 3.629 -6.384 3.831) 8.282 8.234 ( -4.654 -6.132 -2.217) 8.011 8.234 ( 4.654 -6.132 -2.217) 8.011 8.807 ( -3.213 -4.328 8.415) 9.994 8.807 ( 3.213 -4.328 8.415) 9.994 8.975 ( -2.554 -1.798 -6.457) 7.173 8.975 ( 2.554 -1.798 -6.457) 7.173 9.346 ( -2.067 1.827 -0.492) 2.802 9.346 ( 2.067 1.827 -0.492) 2.802 9.349 ( -2.950 1.231 -0.763) 3.287 9.349 ( 2.950 1.231 -0.763) 3.287 9.758 ( -3.582 -3.826 0.874) 5.313 9.758 ( 3.582 -3.826 0.874) 5.313 9.787 ( -4.352 -5.334 -1.736) 7.099 9.787 ( 4.352 -5.334 -1.736) 7.099 10.221 ( -2.305 -1.570 4.978) 5.707 10.221 ( 2.305 -1.570 4.978) 5.707 10.309 ( -2.022 -2.080 -3.038) 4.201 10.309 ( 2.022 -2.080 -3.038) 4.201 12.841 ( -4.785 4.676 0.370) 6.701 12.841 ( 4.785 4.676 0.370) 6.701 12.849 ( -5.370 4.715 -0.410) 7.158 12.849 ( 5.370 4.715 -0.410) 7.158 16.085 ( -10.169 7.146 1.265) 12.493 16.085 ( 10.169 7.146 1.265) 12.493 16.114 ( -9.236 7.878 -1.287) 12.208 16.114 ( 9.236 7.878 -1.287) 12.208 17.270 ( -2.831 0.515 0.239) 2.888 17.270 ( 2.831 0.515 0.239) 2.888 17.274 ( -2.483 0.831 -0.198) 2.626 17.274 ( 2.483 0.831 -0.198) 2.626 19.981 ( -1.365 3.402 0.606) 3.715 19.981 ( 1.365 3.402 0.606) 3.715 19.994 ( -1.567 2.535 -0.517) 3.025 19.994 ( 1.567 2.535 -0.517) 3.025 22.669 ( -9.645 15.882 8.061) 20.255 22.669 ( 9.645 15.882 8.061) 20.255 22.863 ( -4.846 14.969 -9.340) 18.297 22.863 ( 4.846 14.969 -9.340) 18.297 24.448 ( -5.733 -17.816 9.767) 21.111 24.448 ( 5.733 -17.816 9.767) 21.111 24.661 ( -8.078 -15.043 -9.282) 19.435 24.661 ( 8.078 -15.043 -9.282) 19.435 25.925 ( -2.476 2.281 2.023) 3.928 25.925 ( 2.476 2.281 2.023) 3.928 25.965 ( -2.590 3.548 -1.576) 4.667 25.965 ( 2.590 3.548 -1.576) 4.667 27.128 ( -4.843 -1.921 2.377) 5.726 27.128 ( 4.843 -1.921 2.377) 5.726 27.178 ( -8.396 -3.962 -2.085) 9.515 27.178 ( 8.396 -3.962 -2.085) 9.515 ======================= Grid point 117 (46/50) ======================= q-point: ( 0.00 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 0.000 4.893 14.502) 15.305 1.588 ( 0.000 -2.900 8.824) 9.288 1.748 ( 0.000 12.127 -7.871) 14.457 1.801 ( 0.000 11.578 -13.681) 17.923 1.899 ( 0.000 -1.195 -5.914) 6.033 1.954 ( 0.000 -3.387 -13.181) 13.609 2.044 ( 0.000 -5.290 -16.793) 17.606 2.064 ( 0.000 -6.051 -17.788) 18.789 2.690 ( 0.000 -1.210 16.009) 16.055 2.705 ( 0.000 -0.178 17.200) 17.201 2.839 ( 0.000 2.055 8.521) 8.766 2.862 ( 0.000 5.679 7.696) 9.565 3.075 ( 0.000 -4.650 21.830) 22.320 3.162 ( 0.000 5.421 11.884) 13.062 3.177 ( 0.000 -11.980 16.929) 20.739 3.314 ( 0.000 -5.432 -0.425) 5.449 3.501 ( 0.000 -7.697 -7.967) 11.078 3.519 ( 0.000 -7.184 5.837) 9.256 3.625 ( 0.000 4.099 -12.365) 13.026 3.725 ( 0.000 0.885 -7.617) 7.668 3.852 ( 0.000 12.709 -4.115) 13.358 4.092 ( 0.000 -10.610 -10.370) 14.836 4.117 ( 0.000 1.301 -17.317) 17.366 4.165 ( 0.000 -5.096 -14.829) 15.681 4.284 ( 0.000 3.436 -0.048) 3.437 4.309 ( 0.000 3.733 9.563) 10.266 4.402 ( 0.000 10.868 -6.580) 12.705 4.562 ( 0.000 -1.751 -9.297) 9.460 4.728 ( 0.000 9.341 4.751) 10.480 4.824 ( 0.000 8.270 -4.401) 9.368 4.880 ( 0.000 -9.383 6.746) 11.556 4.941 ( 0.000 -6.410 -2.086) 6.741 5.313 ( 0.000 12.552 11.829) 17.247 5.430 ( 0.000 0.547 11.296) 11.310 5.500 ( 0.000 3.043 8.777) 9.289 5.549 ( 0.000 -1.161 -1.474) 1.876 5.586 ( 0.000 16.056 -3.210) 16.373 5.827 ( 0.000 7.994 -9.894) 12.720 6.017 ( 0.000 9.487 7.430) 12.051 6.040 ( 0.000 -23.335 3.310) 23.568 6.143 ( 0.000 -21.798 -5.565) 22.497 6.186 ( 0.000 10.442 -8.442) 13.428 6.342 ( 0.000 -20.451 5.949) 21.299 6.504 ( 0.000 -17.754 -9.924) 20.340 6.872 ( 0.000 5.540 6.027) 8.186 6.952 ( 0.000 2.512 1.373) 2.863 6.985 ( 0.000 -4.895 7.043) 8.577 7.036 ( 0.000 -5.458 3.827) 6.666 7.291 ( 0.000 3.981 3.003) 4.986 7.374 ( 0.000 -3.812 -2.219) 4.411 7.399 ( 0.000 0.221 -5.241) 5.246 7.413 ( 0.000 -1.151 -3.878) 4.045 7.787 ( 0.000 1.425 8.411) 8.531 7.806 ( 0.000 -0.337 7.417) 7.425 8.002 ( 0.000 0.561 -10.246) 10.261 8.012 ( 0.000 -0.390 -12.155) 12.162 8.503 ( 0.000 2.751 6.537) 7.092 8.555 ( 0.000 -1.655 5.693) 5.929 8.630 ( 0.000 3.278 -5.574) 6.466 8.687 ( 0.000 -2.231 -6.729) 7.089 8.896 ( 0.000 1.690 4.576) 4.878 8.900 ( 0.000 1.334 2.803) 3.104 8.955 ( 0.000 3.662 -3.031) 4.754 8.997 ( 0.000 -0.117 -5.214) 5.215 9.181 ( 0.000 1.173 6.005) 6.118 9.234 ( 0.000 -3.388 2.253) 4.068 9.250 ( 0.000 -0.448 0.110) 0.461 9.268 ( 0.000 -2.634 -2.457) 3.602 9.468 ( 0.000 4.331 3.329) 5.463 9.557 ( 0.000 3.164 -4.649) 5.624 9.595 ( 0.000 -7.910 2.498) 8.295 9.670 ( 0.000 -7.828 -4.414) 8.986 10.092 ( 0.000 5.041 6.185) 7.979 10.205 ( 0.000 -5.878 6.149) 8.506 10.208 ( 0.000 5.266 -4.417) 6.873 10.324 ( 0.000 -5.944 -4.587) 7.508 12.989 ( 0.000 11.125 2.836) 11.481 13.051 ( 0.000 10.527 -2.683) 10.864 13.184 ( 0.000 -8.843 2.511) 9.192 13.239 ( 0.000 -8.889 -2.413) 9.210 15.883 ( 0.000 23.698 3.653) 23.978 15.967 ( 0.000 23.035 -3.821) 23.349 16.313 ( 0.000 -18.871 2.985) 19.105 16.382 ( 0.000 -18.083 -3.203) 18.365 17.007 ( 0.000 11.758 3.858) 12.375 17.095 ( 0.000 9.464 -4.035) 10.288 17.205 ( 0.000 -7.324 2.201) 7.648 17.253 ( 0.000 -5.713 -2.124) 6.095 20.025 ( 0.000 1.079 0.443) 1.167 20.029 ( 0.000 0.051 0.406) 0.409 20.036 ( 0.000 0.244 -0.565) 0.615 20.039 ( 0.000 -0.409 -0.444) 0.604 22.689 ( 0.000 16.176 17.513) 23.840 22.923 ( 0.000 -7.977 12.029) 14.434 23.179 ( 0.000 6.735 -29.106) 29.875 23.258 ( 0.000 -1.621 -19.815) 19.881 24.109 ( 0.000 11.949 17.800) 21.438 24.390 ( 0.000 -16.338 23.166) 28.348 24.399 ( 0.000 15.865 -10.080) 18.796 24.749 ( 0.000 -19.101 -11.869) 22.489 25.962 ( 0.000 5.342 5.144) 7.416 26.062 ( 0.000 -4.523 6.525) 7.939 26.079 ( 0.000 6.909 -5.291) 8.702 26.213 ( 0.000 -6.498 -7.087) 9.615 26.980 ( 0.000 9.804 2.897) 10.223 27.041 ( 0.000 14.111 -2.557) 14.341 27.193 ( 0.000 -11.683 8.159) 14.250 27.362 ( 0.000 -18.205 -7.017) 19.510 ======================= Grid point 118 (47/50) ======================= q-point: ( 0.12 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -4.224 -0.582 5.771) 7.175 1.516 ( -6.950 11.068 -2.036) 13.226 1.727 ( 4.433 -6.160 10.424) 12.894 1.798 ( -3.367 -1.448 -12.267) 12.803 1.867 ( 4.529 8.769 -15.585) 18.447 2.033 ( 3.858 -4.462 -17.699) 18.656 2.160 ( 10.313 -2.972 -1.113) 10.790 2.262 ( 9.358 0.228 -10.556) 14.109 2.525 ( -8.366 1.923 16.079) 18.227 2.761 ( -0.697 0.803 14.365) 14.405 2.812 ( -2.259 1.585 1.437) 3.111 2.879 ( -1.517 2.494 13.187) 13.506 2.976 ( -4.433 -4.135 7.760) 9.847 3.179 ( 1.783 -0.929 -2.115) 2.918 3.273 ( 7.406 -9.025 15.107) 19.093 3.393 ( -3.899 1.806 5.978) 7.362 3.506 ( 8.786 -2.291 -3.848) 9.861 3.533 ( 8.394 -3.618 9.678) 13.312 3.699 ( 6.202 2.150 -8.078) 10.409 3.852 ( 0.330 6.598 -11.037) 12.864 3.908 ( 11.194 -2.729 1.164) 11.581 4.064 ( 0.630 -2.367 -6.177) 6.645 4.101 ( -1.693 -5.486 -13.217) 14.410 4.157 ( 3.945 -2.822 -8.863) 10.103 4.248 ( 3.326 2.714 10.818) 11.639 4.459 ( 6.688 5.070 -3.146) 8.963 4.483 ( 7.523 11.787 -7.299) 15.774 4.650 ( -2.491 1.773 2.484) 3.940 4.653 ( 7.043 0.643 -11.756) 13.720 4.741 ( -5.172 1.458 -5.207) 7.483 5.001 ( 8.425 -4.185 2.955) 9.861 5.030 ( 7.209 3.793 -0.174) 8.148 5.298 ( -2.565 5.960 6.798) 9.398 5.397 ( -7.691 1.605 4.182) 8.900 5.413 ( -1.031 0.493 9.189) 9.260 5.583 ( -0.313 0.712 0.310) 0.837 5.628 ( 2.342 8.608 5.759) 10.619 5.818 ( -0.028 7.158 -8.056) 10.777 5.948 ( -3.138 -6.386 5.969) 9.288 6.029 ( -1.115 -3.879 -0.098) 4.037 6.155 ( 4.166 -13.634 -0.982) 14.290 6.281 ( 7.050 3.691 -9.361) 12.287 6.437 ( 7.827 -17.799 7.227) 20.744 6.590 ( 1.446 -11.845 -4.799) 12.862 6.752 ( -5.398 0.589 5.796) 7.942 6.807 ( -10.265 -3.925 5.825) 12.439 6.909 ( -10.863 1.710 -6.368) 12.707 6.982 ( -7.623 -3.645 -5.882) 10.295 7.223 ( -4.045 -1.842 6.771) 8.100 7.314 ( -1.615 0.478 8.959) 9.116 7.388 ( -1.733 -0.970 -7.288) 7.553 7.458 ( -1.274 0.533 -4.195) 4.417 7.782 ( 0.032 1.107 7.636) 7.716 7.807 ( -0.833 0.356 8.262) 8.312 7.982 ( -0.938 0.783 -10.033) 10.107 8.027 ( -0.014 -0.653 -11.318) 11.337 8.416 ( -7.080 0.671 4.240) 8.280 8.509 ( -7.864 1.610 -3.139) 8.619 8.576 ( -2.686 -0.691 3.670) 4.600 8.626 ( -9.419 0.221 -0.853) 9.460 8.753 ( -6.011 0.241 2.493) 6.512 8.881 ( 0.372 2.627 -7.073) 7.554 8.990 ( -1.044 -2.600 6.041) 6.659 9.094 ( 0.974 0.761 -2.139) 2.471 9.179 ( 5.642 1.455 0.525) 5.850 9.222 ( 0.676 -0.019 -2.389) 2.483 9.304 ( 1.861 -0.531 1.710) 2.583 9.316 ( 4.259 -0.694 0.917) 4.411 9.488 ( 2.398 2.641 2.594) 4.411 9.565 ( 1.188 2.401 -4.361) 5.118 9.618 ( 2.188 -6.920 3.081) 7.885 9.693 ( 2.060 -6.812 -3.755) 8.046 10.103 ( 1.228 4.327 5.916) 7.431 10.202 ( -0.152 -4.509 5.120) 6.824 10.216 ( 0.769 3.661 -3.573) 5.173 10.315 ( -0.819 -5.253 -4.319) 6.850 12.965 ( -2.206 10.221 2.641) 10.785 13.024 ( -2.649 9.648 -2.528) 10.320 13.140 ( -4.285 -7.639 2.351) 9.069 13.192 ( -4.644 -7.679 -2.266) 9.256 15.925 ( 4.106 21.932 3.472) 22.581 16.005 ( 3.703 21.437 -3.668) 22.062 16.318 ( 0.269 -16.569 2.967) 16.835 16.386 ( 0.066 -15.808 -3.104) 16.110 17.035 ( 2.957 9.835 3.195) 10.755 17.110 ( 1.576 8.413 -3.418) 9.217 17.214 ( 1.014 -6.863 2.022) 7.226 17.258 ( 0.520 -5.475 -1.866) 5.808 20.011 ( -0.890 0.840 0.035) 1.224 20.020 ( -0.690 0.468 -0.796) 1.153 20.040 ( 0.176 -0.029 0.738) 0.759 20.049 ( 0.472 -0.136 -0.081) 0.498 22.705 ( 1.774 16.066 16.213) 22.894 22.931 ( 0.851 -6.268 10.722) 12.449 23.168 ( -1.072 6.433 -26.551) 27.340 23.253 ( -0.691 -1.136 -18.675) 18.722 24.097 ( -0.947 9.932 17.190) 19.876 24.286 ( -5.903 0.820 13.076) 14.370 24.454 ( 1.256 -2.681 -0.589) 3.018 24.713 ( -3.686 -18.543 -11.951) 22.366 25.948 ( -1.022 3.576 3.900) 5.390 26.051 ( -2.312 4.722 -5.090) 7.318 26.067 ( 0.006 -2.072 6.233) 6.569 26.192 ( -2.311 -3.775 -4.925) 6.622 26.995 ( 1.427 7.900 2.234) 8.333 27.050 ( 0.883 12.064 -2.520) 12.355 27.190 ( -0.442 -9.990 7.294) 12.377 27.340 ( -2.284 -16.200 -6.248) 17.512 ======================= Grid point 119 (48/50) ======================= q-point: ( 0.25 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.817 -1.524 0.275) 1.751 1.435 ( -0.062 3.250 -5.827) 6.672 1.801 ( 4.049 3.286 -2.709) 5.876 1.852 ( 6.665 -7.568 11.883) 15.585 1.991 ( 7.887 5.945 -16.387) 19.134 2.107 ( 4.054 -2.324 -14.177) 14.928 2.194 ( -8.491 -1.298 17.325) 19.338 2.299 ( -0.448 -2.411 2.099) 3.228 2.480 ( 0.004 1.052 -0.120) 1.059 2.593 ( -14.430 4.606 -8.910) 17.574 2.791 ( -5.483 -3.896 13.033) 14.667 2.850 ( 1.227 3.845 4.581) 6.106 2.933 ( -1.953 -3.125 2.412) 4.404 3.106 ( -3.002 3.269 -15.437) 16.063 3.400 ( -2.205 -3.273 12.201) 12.824 3.477 ( 12.680 6.833 14.362) 20.341 3.642 ( 3.280 -11.701 -1.614) 12.259 3.719 ( 8.970 -2.329 -1.255) 9.352 3.802 ( 8.136 -9.356 -2.720) 12.694 3.940 ( 9.614 -6.507 -11.616) 16.422 4.015 ( 7.576 10.077 9.929) 16.048 4.198 ( 10.456 -2.490 5.855) 12.240 4.224 ( 11.241 4.680 1.412) 12.258 4.272 ( 7.502 5.077 -3.697) 9.784 4.414 ( 5.840 3.956 7.123) 10.025 4.544 ( 11.050 -0.366 -12.229) 16.486 4.599 ( 2.593 3.862 -9.336) 10.431 4.682 ( 4.477 0.973 -5.931) 7.494 4.764 ( 8.289 10.437 -3.741) 13.843 4.793 ( 8.494 7.111 -8.837) 14.171 5.132 ( 0.107 6.874 3.091) 7.537 5.158 ( 2.366 1.459 -0.123) 2.782 5.208 ( -0.127 -5.068 5.788) 7.694 5.259 ( -5.192 0.119 5.517) 7.577 5.404 ( -0.313 -3.479 1.262) 3.714 5.507 ( -5.842 -1.248 -1.654) 6.198 5.661 ( 3.210 4.714 8.050) 9.866 5.820 ( 0.641 5.020 -6.607) 8.322 5.967 ( 2.459 -18.022 4.534) 18.746 6.057 ( 3.375 -8.209 -5.080) 10.226 6.238 ( -0.989 3.167 5.234) 6.197 6.308 ( -4.142 2.607 2.462) 5.479 6.416 ( -13.508 -3.902 5.341) 15.040 6.474 ( -10.649 -8.191 -1.075) 13.478 6.643 ( -6.307 1.900 2.322) 6.984 6.725 ( 4.442 -9.760 5.152) 11.897 6.799 ( -1.806 1.994 -10.689) 11.022 6.904 ( 5.521 -7.131 -10.516) 13.854 7.169 ( -3.200 -1.825 6.288) 7.288 7.281 ( -1.372 1.814 7.101) 7.457 7.304 ( -6.707 -0.003 -5.649) 8.769 7.392 ( -4.128 0.618 -3.369) 5.364 7.765 ( -2.185 1.500 8.078) 8.502 7.784 ( -1.077 -0.509 9.166) 9.243 7.955 ( -2.401 2.859 -9.195) 9.924 8.003 ( -2.194 -1.464 -10.444) 10.772 8.261 ( -8.843 -0.949 2.878) 9.347 8.340 ( -9.239 -0.640 -3.939) 10.064 8.408 ( -12.481 -0.893 1.290) 12.580 8.431 ( -11.250 -0.937 -1.521) 11.391 8.708 ( 0.284 -0.790 9.537) 9.573 8.876 ( -3.442 0.904 5.802) 6.807 8.949 ( -0.269 -2.034 -5.959) 6.302 9.054 ( -3.733 -1.054 -4.802) 6.173 9.284 ( 3.726 3.253 0.146) 4.948 9.289 ( 4.335 2.384 -0.992) 5.045 9.337 ( 2.066 -1.195 0.705) 2.489 9.363 ( 1.039 -0.969 -1.212) 1.868 9.563 ( 5.108 1.596 1.591) 5.583 9.608 ( 3.210 1.802 -2.854) 4.658 9.667 ( 2.717 -5.320 3.145) 6.751 9.731 ( 1.598 -5.388 -2.520) 6.159 10.137 ( 2.187 2.754 5.273) 6.338 10.203 ( 0.281 -3.535 4.852) 6.010 10.237 ( 1.395 2.391 -3.592) 4.535 10.299 ( -0.675 -3.594 -3.631) 5.153 12.920 ( -2.201 7.785 1.995) 8.332 12.965 ( -3.183 7.418 -1.968) 8.308 13.042 ( -5.453 -4.727 1.893) 7.461 13.084 ( -6.139 -4.847 -1.843) 8.036 16.020 ( 5.524 17.248 2.965) 18.352 16.089 ( 4.774 17.012 -3.192) 17.955 16.312 ( -1.104 -10.526 2.653) 10.911 16.371 ( -1.808 -9.738 -2.651) 10.253 17.111 ( 4.696 5.505 1.875) 7.475 17.156 ( 3.196 5.313 -2.129) 6.555 17.239 ( 1.459 -5.479 1.531) 5.873 17.271 ( 0.704 -4.569 -1.247) 4.788 19.997 ( -0.464 0.755 0.192) 0.906 20.012 ( -0.213 0.956 -1.077) 1.456 20.036 ( -0.481 -0.219 1.113) 1.232 20.052 ( -0.231 -0.041 -0.241) 0.337 22.757 ( 3.722 15.342 13.061) 20.489 22.952 ( 1.256 -2.147 7.750) 8.139 23.140 ( -1.839 6.549 -19.793) 20.930 23.222 ( -2.672 1.086 -14.689) 14.969 24.090 ( 0.588 4.355 14.765) 15.406 24.197 ( -3.016 -1.234 14.871) 15.224 24.447 ( -1.705 -5.044 -5.211) 7.450 24.620 ( -5.824 -16.774 -11.940) 21.398 25.934 ( -0.332 2.142 2.601) 3.386 26.013 ( -1.396 2.648 -4.268) 5.213 26.050 ( -1.813 0.193 5.114) 5.429 26.132 ( -3.752 -0.764 -2.268) 4.450 27.026 ( 1.783 4.786 1.500) 5.323 27.070 ( 1.052 7.583 -2.162) 7.955 27.171 ( -1.524 -6.676 5.257) 8.634 27.279 ( -4.022 -11.504 -4.475) 12.983 ======================= Grid point 120 (49/50) ======================= q-point: ( 0.38 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 6.045 2.000 3.959) 7.498 1.548 ( 11.276 0.345 -7.627) 13.618 1.859 ( -10.510 -4.583 14.595) 18.560 1.914 ( 6.726 6.052 3.319) 9.638 2.056 ( -0.885 -0.560 6.625) 6.707 2.143 ( 7.633 3.199 -15.591) 17.652 2.186 ( -0.263 1.187 -13.929) 13.982 2.276 ( -13.037 4.617 -11.940) 18.271 2.302 ( 1.403 -0.912 9.042) 9.195 2.457 ( -1.202 -0.683 1.260) 1.871 2.629 ( -9.637 -6.004 7.144) 13.415 2.784 ( -9.159 -0.061 -4.236) 10.091 2.934 ( 3.281 -3.945 8.837) 10.218 3.161 ( 4.846 -2.252 -8.818) 10.311 3.246 ( -8.170 -13.816 9.419) 18.611 3.546 ( -8.612 -8.537 -13.999) 18.521 3.812 ( 18.302 12.176 5.348) 22.623 3.878 ( 10.531 9.869 1.961) 14.566 4.058 ( 8.410 -6.644 6.559) 12.566 4.082 ( 7.901 -0.486 5.080) 9.406 4.243 ( 9.308 -0.259 4.241) 10.232 4.318 ( 1.775 -0.285 6.292) 6.544 4.388 ( 8.769 0.217 5.349) 10.274 4.458 ( 9.351 -3.181 -3.061) 10.340 4.489 ( -1.082 6.904 -1.890) 7.240 4.634 ( 11.914 4.952 -10.917) 16.901 4.784 ( 2.207 -5.616 -3.804) 7.133 4.792 ( 5.711 14.697 -1.941) 15.886 4.915 ( 5.722 15.243 -6.076) 17.378 4.950 ( 4.351 10.755 -7.860) 14.013 4.962 ( -7.946 17.497 8.152) 20.874 5.171 ( -0.253 4.575 -7.271) 8.594 5.280 ( 7.294 -9.091 2.105) 11.844 5.282 ( 2.830 -9.135 1.286) 9.649 5.385 ( -0.067 -10.095 2.327) 10.360 5.475 ( 4.105 -12.385 -4.378) 13.762 5.773 ( 7.294 3.560 7.153) 10.819 5.844 ( -3.748 -2.042 -0.818) 4.345 5.944 ( -3.804 -7.557 6.696) 10.790 6.041 ( -4.231 3.287 -2.008) 5.722 6.103 ( -11.477 -3.931 3.680) 12.677 6.164 ( -12.142 -4.963 -0.733) 13.137 6.215 ( -1.247 -11.362 0.003) 11.430 6.249 ( -5.387 -8.068 -1.167) 9.771 6.625 ( 3.097 3.639 5.496) 7.283 6.807 ( -1.568 2.728 -7.639) 8.262 6.853 ( -1.313 -1.495 0.282) 2.009 6.918 ( -2.132 3.505 -5.854) 7.148 7.109 ( -0.693 -2.666 4.632) 5.389 7.231 ( 3.202 2.441 -5.611) 6.906 7.285 ( 0.711 1.014 5.757) 5.889 7.356 ( -0.093 1.488 -0.973) 1.780 7.729 ( -0.969 1.233 7.194) 7.363 7.763 ( -1.062 -1.490 7.932) 8.141 7.895 ( -2.467 3.059 -8.528) 9.390 7.963 ( -1.847 -0.475 -8.713) 8.919 8.113 ( -6.002 -4.774 1.518) 7.818 8.165 ( -9.572 -0.112 -2.574) 9.913 8.180 ( -10.402 -2.553 1.383) 10.800 8.224 ( -8.962 -5.333 -4.451) 11.339 8.723 ( 0.974 -0.907 11.533) 11.609 8.799 ( -3.678 -1.520 10.898) 11.602 8.947 ( -0.344 -0.069 -8.076) 8.084 8.986 ( -3.019 -1.148 -5.977) 6.793 9.331 ( 1.292 1.572 0.052) 2.035 9.344 ( 2.247 1.980 -1.078) 3.183 9.360 ( 0.211 -0.628 -0.177) 0.686 9.386 ( 1.035 -0.816 -2.465) 2.795 9.659 ( 4.528 0.781 0.377) 4.610 9.672 ( 3.154 0.975 -1.146) 3.495 9.709 ( 1.485 -3.384 1.688) 4.062 9.747 ( -0.001 -3.482 -1.419) 3.760 10.179 ( 1.994 1.195 4.680) 5.226 10.209 ( 0.250 -1.840 4.405) 4.780 10.264 ( 1.355 0.782 -3.065) 3.441 10.291 ( -0.281 -1.883 -2.935) 3.499 12.893 ( -0.433 4.640 1.004) 4.767 12.916 ( -1.649 4.648 -1.038) 5.039 12.952 ( -3.791 -1.368 1.170) 4.196 12.978 ( -4.751 -1.611 -1.169) 5.151 16.121 ( 5.035 10.904 2.297) 12.228 16.175 ( 4.209 10.881 -2.474) 11.926 16.274 ( -2.804 -3.279 2.034) 4.770 16.320 ( -3.439 -2.425 -2.002) 4.660 17.197 ( 4.023 1.616 0.934) 4.435 17.219 ( 3.147 1.746 -1.061) 3.752 17.261 ( 0.603 -3.481 0.915) 3.649 17.279 ( -0.009 -2.934 -0.647) 3.004 19.998 ( 0.560 0.635 0.312) 0.902 20.011 ( 0.088 0.906 -0.685) 1.139 20.025 ( -0.583 -0.108 0.731) 0.942 20.039 ( -1.086 0.146 -0.317) 1.141 22.842 ( 5.028 13.217 9.454) 17.010 22.970 ( 0.153 2.173 5.965) 6.351 23.104 ( -1.595 8.352 -12.703) 15.286 23.158 ( -3.674 4.497 -9.845) 11.430 24.121 ( 2.439 -2.774 11.884) 12.445 24.173 ( 0.041 -7.219 13.609) 15.405 24.408 ( -1.651 -5.169 -8.751) 10.297 24.506 ( -5.890 -13.212 -11.407) 18.422 25.937 ( 0.675 1.459 2.503) 2.975 26.001 ( -0.109 1.839 -2.383) 3.012 26.006 ( -2.317 0.919 3.016) 3.912 26.065 ( -3.081 0.844 -1.610) 3.578 27.063 ( 2.149 1.611 0.902) 2.833 27.088 ( 1.031 3.401 -1.147) 3.734 27.136 ( -1.990 -3.435 2.973) 4.960 27.197 ( -4.362 -6.305 -2.509) 8.067 ======================= Grid point 121 (50/50) ======================= q-point: (-0.50 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -12.331 0.613 11.311) 16.744 1.595 ( 12.331 0.613 11.311) 16.744 1.844 ( -16.685 5.721 -9.209) 19.898 1.844 ( 16.685 5.721 -9.209) 19.898 2.049 ( -2.652 2.370 0.891) 3.666 2.049 ( 2.652 2.370 0.891) 3.666 2.249 ( -3.350 0.617 -14.085) 14.491 2.249 ( 3.350 0.617 -14.085) 14.491 2.402 ( -7.963 0.076 10.448) 13.137 2.402 ( 7.963 0.076 10.448) 13.137 2.585 ( -8.701 -5.148 -4.688) 11.144 2.585 ( 8.701 -5.148 -4.688) 11.144 3.041 ( -7.893 -10.700 15.307) 20.276 3.041 ( 7.893 -10.700 15.307) 20.276 3.357 ( -10.225 -7.884 -15.478) 20.157 3.357 ( 10.225 -7.884 -15.478) 20.157 4.049 ( -6.589 7.478 5.242) 11.261 4.049 ( 6.589 7.478 5.242) 11.261 4.116 ( -8.411 6.429 -2.030) 10.780 4.116 ( 8.411 6.429 -2.030) 10.780 4.312 ( -4.837 9.122 11.393) 15.376 4.312 ( 4.837 9.122 11.393) 15.376 4.485 ( -4.614 0.046 -4.017) 6.118 4.485 ( 4.614 0.046 -4.017) 6.118 4.627 ( -10.451 -11.949 9.507) 18.504 4.627 ( 10.451 -11.949 9.507) 18.504 4.862 ( -3.743 18.626 3.085) 19.248 4.862 ( 3.743 18.626 3.085) 19.248 4.945 ( -9.501 -0.652 -15.818) 18.464 4.945 ( 9.501 -0.652 -15.818) 18.464 5.012 ( -8.627 12.907 -9.017) 17.953 5.012 ( 8.627 12.908 -9.017) 17.953 5.395 ( -2.561 -9.843 5.114) 11.384 5.395 ( 2.561 -9.843 5.114) 11.384 5.471 ( -3.717 -9.521 -1.242) 10.296 5.471 ( 3.717 -9.521 -1.242) 10.296 5.814 ( -4.402 -2.069 1.800) 5.186 5.814 ( 4.402 -2.069 1.800) 5.186 5.852 ( -5.982 -3.177 -1.996) 7.061 5.852 ( 5.982 -3.177 -1.996) 7.061 6.110 ( -7.089 -4.002 7.503) 11.071 6.110 ( 7.089 -4.002 7.503) 11.071 6.194 ( -3.101 -6.470 1.195) 7.274 6.194 ( 3.101 -6.470 1.195) 7.274 6.707 ( -6.949 1.300 -0.403) 7.081 6.707 ( 6.949 1.300 -0.403) 7.081 6.821 ( -5.506 1.584 -9.802) 11.354 6.821 ( 5.506 1.584 -9.802) 11.354 7.232 ( -8.091 4.090 7.557) 11.803 7.232 ( 8.091 4.090 7.557) 11.803 7.326 ( -3.349 2.764 -1.370) 4.553 7.326 ( 3.349 2.765 -1.370) 4.554 7.737 ( -1.564 -0.059 6.305) 6.496 7.737 ( 1.564 -0.059 6.305) 6.496 7.918 ( -3.709 0.437 -9.843) 10.528 7.918 ( 3.709 0.437 -9.843) 10.528 8.035 ( -1.007 -4.447 2.871) 5.388 8.035 ( 1.007 -4.447 2.871) 5.388 8.112 ( -2.646 -4.802 -3.973) 6.770 8.112 ( 2.646 -4.802 -3.973) 6.770 8.747 ( -1.852 -1.490 11.573) 11.814 8.747 ( 1.852 -1.490 11.573) 11.814 8.949 ( -0.862 -0.706 -6.741) 6.833 8.949 ( 0.862 -0.706 -6.741) 6.833 9.349 ( -0.774 -0.064 0.529) 0.939 9.349 ( 0.774 -0.064 0.529) 0.939 9.384 ( -1.202 0.881 -2.784) 3.158 9.384 ( 1.202 0.881 -2.784) 3.158 9.712 ( -0.864 -1.115 0.307) 1.443 9.712 ( 0.864 -1.115 0.307) 1.443 9.727 ( -2.015 -1.059 -0.685) 2.377 9.727 ( 2.015 -1.059 -0.685) 2.377 10.206 ( -0.789 -0.239 4.366) 4.443 10.206 ( 0.789 -0.239 4.366) 4.443 10.284 ( -0.658 -0.543 -2.718) 2.848 10.284 ( 0.658 -0.543 -2.718) 2.848 12.905 ( -1.335 1.641 0.386) 2.150 12.905 ( 1.335 1.641 0.386) 2.150 12.914 ( -1.792 1.620 -0.423) 2.452 12.914 ( 1.792 1.620 -0.423) 2.452 16.208 ( -4.090 3.913 1.830) 5.949 16.208 ( 4.090 3.913 1.830) 5.949 16.250 ( -3.787 4.361 -1.889) 6.077 16.250 ( 3.787 4.361 -1.889) 6.077 17.253 ( -1.674 -1.183 0.593) 2.134 17.253 ( 1.674 -1.183 0.593) 2.134 17.265 ( -1.537 -0.900 -0.500) 1.850 17.265 ( 1.537 -0.900 -0.500) 1.850 20.015 ( -0.337 0.323 0.087) 0.474 20.015 ( 0.337 0.322 0.087) 0.474 20.016 ( -0.592 0.468 -0.057) 0.757 20.016 ( 0.592 0.468 -0.057) 0.757 22.933 ( -4.063 8.521 6.653) 11.549 22.933 ( 4.063 8.521 6.653) 11.549 23.103 ( -1.716 7.300 -8.751) 11.524 23.103 ( 1.716 7.300 -8.751) 11.524 24.165 ( -1.601 -8.694 11.909) 14.831 24.165 ( 1.601 -8.694 11.909) 14.831 24.416 ( -2.939 -7.620 -10.819) 13.556 24.416 ( 2.939 -7.620 -10.819) 13.556 25.961 ( -1.879 1.077 3.001) 3.701 25.961 ( 1.879 1.077 3.001) 3.701 26.019 ( -1.661 1.551 -2.223) 3.179 26.019 ( 1.661 1.551 -2.223) 3.179 27.102 ( -1.712 -0.691 1.075) 2.136 27.102 ( 1.712 -0.691 1.075) 2.136 27.124 ( -3.134 -1.412 -0.900) 3.553 27.124 ( 3.134 -1.412 -0.900) 3.553 =================== 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 3/23328 10.0 55.848 39.901 38.579 0.000 0.000 0.000 3/23328 20.0 21.707 12.869 16.468 0.000 0.000 0.000 3/23328 30.0 12.582 7.586 9.853 0.000 0.000 0.000 3/23328 40.0 8.660 5.373 6.899 0.000 0.000 0.000 3/23328 50.0 6.576 4.205 5.268 0.000 0.000 0.000 3/23328 60.0 5.305 3.480 4.245 0.000 0.000 0.000 3/23328 70.0 4.453 2.979 3.547 0.000 0.000 0.000 3/23328 80.0 3.843 2.607 3.042 0.000 0.000 0.000 3/23328 90.0 3.385 2.320 2.662 0.000 0.000 0.000 3/23328 100.0 3.028 2.092 2.366 0.000 0.000 0.000 3/23328 110.0 2.743 1.908 2.131 0.000 0.000 0.000 3/23328 120.0 2.511 1.757 1.940 0.000 0.000 0.000 3/23328 130.0 2.318 1.632 1.782 0.000 0.000 0.000 3/23328 140.0 2.156 1.528 1.651 0.000 0.000 0.000 3/23328 150.0 2.018 1.440 1.540 0.000 0.000 0.000 3/23328 160.0 1.900 1.366 1.446 0.000 0.000 0.000 3/23328 170.0 1.797 1.303 1.364 0.000 0.000 0.000 3/23328 180.0 1.707 1.248 1.294 0.000 0.000 0.000 3/23328 190.0 1.628 1.201 1.233 0.000 0.000 0.000 3/23328 200.0 1.558 1.160 1.179 0.000 0.000 0.000 3/23328 210.0 1.495 1.123 1.131 0.000 0.000 0.000 3/23328 220.0 1.439 1.091 1.088 0.000 0.000 0.000 3/23328 230.0 1.388 1.062 1.049 0.000 0.000 0.000 3/23328 240.0 1.341 1.035 1.014 0.000 0.000 0.000 3/23328 250.0 1.298 1.011 0.982 0.000 0.000 0.000 3/23328 260.0 1.259 0.988 0.953 0.000 0.000 0.000 3/23328 270.0 1.223 0.967 0.926 0.000 0.000 0.000 3/23328 280.0 1.189 0.948 0.901 0.000 0.000 0.000 3/23328 290.0 1.157 0.929 0.877 0.000 0.000 0.000 3/23328 300.0 1.127 0.912 0.855 0.000 0.000 0.000 3/23328 310.0 1.100 0.895 0.835 0.000 0.000 0.000 3/23328 320.0 1.073 0.879 0.815 0.000 0.000 0.000 3/23328 330.0 1.048 0.864 0.797 0.000 0.000 0.000 3/23328 340.0 1.025 0.849 0.779 0.000 0.000 0.000 3/23328 350.0 1.002 0.835 0.763 0.000 0.000 0.000 3/23328 360.0 0.981 0.821 0.747 0.000 0.000 0.000 3/23328 370.0 0.960 0.808 0.732 0.000 0.000 0.000 3/23328 380.0 0.941 0.795 0.717 0.000 0.000 0.000 3/23328 390.0 0.922 0.783 0.703 0.000 0.000 0.000 3/23328 400.0 0.904 0.770 0.690 0.000 0.000 0.000 3/23328 410.0 0.886 0.758 0.677 0.000 0.000 0.000 3/23328 420.0 0.870 0.747 0.665 0.000 0.000 0.000 3/23328 430.0 0.854 0.736 0.653 0.000 0.000 0.000 3/23328 440.0 0.838 0.725 0.641 0.000 0.000 0.000 3/23328 450.0 0.823 0.714 0.630 0.000 0.000 0.000 3/23328 460.0 0.809 0.703 0.619 0.000 0.000 0.000 3/23328 470.0 0.795 0.693 0.609 0.000 0.000 0.000 3/23328 480.0 0.782 0.683 0.599 0.000 0.000 0.000 3/23328 490.0 0.769 0.674 0.589 0.000 0.000 0.000 3/23328 500.0 0.756 0.664 0.579 0.000 0.000 0.000 3/23328 510.0 0.744 0.655 0.570 0.000 0.000 0.000 3/23328 520.0 0.732 0.646 0.561 0.000 0.000 0.000 3/23328 530.0 0.721 0.637 0.553 0.000 0.000 0.000 3/23328 540.0 0.709 0.628 0.544 0.000 0.000 0.000 3/23328 550.0 0.699 0.620 0.536 0.000 0.000 0.000 3/23328 560.0 0.688 0.612 0.528 0.000 0.000 0.000 3/23328 570.0 0.678 0.604 0.520 0.000 0.000 0.000 3/23328 580.0 0.668 0.596 0.513 0.000 0.000 0.000 3/23328 590.0 0.658 0.588 0.506 0.000 0.000 0.000 3/23328 600.0 0.649 0.580 0.499 0.000 0.000 0.000 3/23328 610.0 0.640 0.573 0.492 0.000 0.000 0.000 3/23328 620.0 0.631 0.566 0.485 0.000 0.000 0.000 3/23328 630.0 0.622 0.559 0.478 0.000 0.000 0.000 3/23328 640.0 0.614 0.552 0.472 0.000 0.000 0.000 3/23328 650.0 0.606 0.545 0.466 0.000 0.000 0.000 3/23328 660.0 0.598 0.538 0.460 0.000 0.000 0.000 3/23328 670.0 0.590 0.532 0.454 0.000 0.000 0.000 3/23328 680.0 0.582 0.526 0.448 0.000 0.000 0.000 3/23328 690.0 0.575 0.519 0.442 0.000 0.000 0.000 3/23328 700.0 0.567 0.513 0.437 0.000 0.000 0.000 3/23328 710.0 0.560 0.507 0.431 0.000 0.000 0.000 3/23328 720.0 0.553 0.502 0.426 0.000 0.000 0.000 3/23328 730.0 0.547 0.496 0.421 0.000 0.000 0.000 3/23328 740.0 0.540 0.490 0.416 0.000 0.000 0.000 3/23328 750.0 0.534 0.485 0.411 0.000 0.000 0.000 3/23328 760.0 0.527 0.479 0.406 0.000 0.000 0.000 3/23328 770.0 0.521 0.474 0.401 0.000 0.000 0.000 3/23328 780.0 0.515 0.469 0.397 0.000 0.000 0.000 3/23328 790.0 0.509 0.464 0.392 0.000 0.000 0.000 3/23328 800.0 0.504 0.459 0.388 0.000 0.000 0.000 3/23328 810.0 0.498 0.454 0.383 0.000 0.000 0.000 3/23328 820.0 0.492 0.449 0.379 0.000 0.000 0.000 3/23328 830.0 0.487 0.445 0.375 0.000 0.000 0.000 3/23328 840.0 0.482 0.440 0.371 0.000 0.000 0.000 3/23328 850.0 0.476 0.436 0.367 0.000 0.000 0.000 3/23328 860.0 0.471 0.431 0.363 0.000 0.000 0.000 3/23328 870.0 0.466 0.427 0.359 0.000 0.000 0.000 3/23328 880.0 0.462 0.423 0.356 0.000 0.000 0.000 3/23328 890.0 0.457 0.419 0.352 0.000 0.000 0.000 3/23328 900.0 0.452 0.414 0.348 0.000 0.000 0.000 3/23328 910.0 0.448 0.410 0.345 0.000 0.000 0.000 3/23328 920.0 0.443 0.406 0.341 0.000 0.000 0.000 3/23328 930.0 0.439 0.403 0.338 0.000 0.000 0.000 3/23328 940.0 0.434 0.399 0.335 0.000 0.000 0.000 3/23328 950.0 0.430 0.395 0.332 0.000 0.000 0.000 3/23328 960.0 0.426 0.391 0.328 0.000 0.000 0.000 3/23328 970.0 0.422 0.388 0.325 0.000 0.000 0.000 3/23328 980.0 0.418 0.384 0.322 0.000 0.000 0.000 3/23328 990.0 0.414 0.381 0.319 0.000 0.000 0.000 3/23328 1000.0 0.410 0.377 0.316 0.000 0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m893.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:07:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|