----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:50:49]------------------------- 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: P2_12_12_1 (19) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.363716210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.206861909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.069787739999999 Atomic positions (fractional): *1 Sm 0.02502095845824 0.89644309978133 0.03836904800819 150.360 *2 Sm 0.03636471613815 0.78261065535922 0.63510441519255 150.360 3 Sm 0.46363528386185 0.21738934464078 0.13510441519255 150.360 4 Sm 0.47497904154176 0.10355690021867 0.53836904800819 150.360 5 Sm 0.52502095845824 0.60355690021867 0.96163095199181 150.360 6 Sm 0.53636471613815 0.71738934464078 0.36489558480745 150.360 7 Sm 0.96363528386185 0.28261065535922 0.86489558480745 150.360 8 Sm 0.97497904154176 0.39644309978133 0.46163095199181 150.360 *9 Te 0.04190027801906 0.50487927205472 0.14604613175693 127.600 10 Te 0.45809972198094 0.49512072794528 0.64604613175693 127.600 11 Te 0.54190027801906 0.99512072794528 0.85395386824307 127.600 12 Te 0.95809972198094 0.00487927205472 0.35395386824307 127.600 *13 O 0.07362497045447 0.15206407665059 0.47607618149811 15.999 *14 O 0.16739744581042 0.05320946795048 0.20692879949160 15.999 *15 O 0.18292083553981 0.36055515694491 0.26090041717256 15.999 *16 O 0.18487292169460 0.36014364871657 0.67760868449319 15.999 *17 O 0.22620152891616 0.88787793994831 0.43382584246869 15.999 *18 O 0.24871213919392 0.41233947405518 0.00795630766377 15.999 19 O 0.25128786080608 0.58766052594482 0.50795630766377 15.999 20 O 0.27379847108384 0.11212206005169 0.93382584246869 15.999 21 O 0.31512707830540 0.63985635128343 0.17760868449319 15.999 22 O 0.31707916446020 0.63944484305509 0.76090041717256 15.999 23 O 0.33260255418958 0.94679053204952 0.70692879949160 15.999 24 O 0.42637502954553 0.84793592334941 0.97607618149811 15.999 25 O 0.57362497045447 0.34793592334941 0.52392381850189 15.999 26 O 0.66739744581042 0.44679053204952 0.79307120050840 15.999 27 O 0.68292083553980 0.13944484305509 0.73909958282744 15.999 28 O 0.68487292169460 0.13985635128343 0.32239131550681 15.999 29 O 0.72620152891616 0.61212206005169 0.56617415753131 15.999 30 O 0.74871213919392 0.08766052594482 0.99204369233623 15.999 31 O 0.75128786080608 0.91233947405518 0.49204369233623 15.999 32 O 0.77379847108384 0.38787793994831 0.06617415753131 15.999 33 O 0.81512707830540 0.86014364871657 0.82239131550681 15.999 34 O 0.81707916446020 0.86055515694491 0.23909958282744 15.999 35 O 0.83260255418958 0.55320946795048 0.29307120050840 15.999 36 O 0.92637502954553 0.65206407665059 0.02392381850189 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.363716210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.206861909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.069787739999999 Atomic positions (fractional): *1 Sm 0.02502095845824 0.89644309978133 0.03836904800819 150.360 > 1 *2 Sm 0.03636471613815 0.78261065535922 0.63510441519255 150.360 > 2 3 Sm 0.46363528386185 0.21738934464078 0.13510441519255 150.360 > 3 4 Sm 0.47497904154176 0.10355690021867 0.53836904800819 150.360 > 4 5 Sm 0.52502095845824 0.60355690021867 0.96163095199181 150.360 > 5 6 Sm 0.53636471613815 0.71738934464078 0.36489558480745 150.360 > 6 7 Sm 0.96363528386185 0.28261065535922 0.86489558480745 150.360 > 7 8 Sm 0.97497904154176 0.39644309978133 0.46163095199181 150.360 > 8 *9 Te 0.04190027801906 0.50487927205472 0.14604613175693 127.600 > 9 10 Te 0.45809972198094 0.49512072794528 0.64604613175693 127.600 > 10 11 Te 0.54190027801906 0.99512072794528 0.85395386824307 127.600 > 11 12 Te 0.95809972198094 0.00487927205472 0.35395386824307 127.600 > 12 *13 O 0.07362497045447 0.15206407665059 0.47607618149811 15.999 > 13 *14 O 0.16739744581042 0.05320946795048 0.20692879949160 15.999 > 14 *15 O 0.18292083553981 0.36055515694491 0.26090041717256 15.999 > 15 *16 O 0.18487292169460 0.36014364871657 0.67760868449319 15.999 > 16 *17 O 0.22620152891616 0.88787793994831 0.43382584246869 15.999 > 17 *18 O 0.24871213919392 0.41233947405518 0.00795630766377 15.999 > 18 19 O 0.25128786080608 0.58766052594482 0.50795630766377 15.999 > 19 20 O 0.27379847108384 0.11212206005169 0.93382584246869 15.999 > 20 21 O 0.31512707830540 0.63985635128343 0.17760868449319 15.999 > 21 22 O 0.31707916446020 0.63944484305509 0.76090041717256 15.999 > 22 23 O 0.33260255418958 0.94679053204952 0.70692879949160 15.999 > 23 24 O 0.42637502954553 0.84793592334941 0.97607618149811 15.999 > 24 25 O 0.57362497045447 0.34793592334941 0.52392381850189 15.999 > 25 26 O 0.66739744581042 0.44679053204952 0.79307120050840 15.999 > 26 27 O 0.68292083553980 0.13944484305509 0.73909958282744 15.999 > 27 28 O 0.68487292169460 0.13985635128343 0.32239131550681 15.999 > 28 29 O 0.72620152891616 0.61212206005169 0.56617415753131 15.999 > 29 30 O 0.74871213919392 0.08766052594482 0.99204369233623 15.999 > 30 31 O 0.75128786080608 0.91233947405518 0.49204369233623 15.999 > 31 32 O 0.77379847108384 0.38787793994831 0.06617415753131 15.999 > 32 33 O 0.81512707830540 0.86014364871657 0.82239131550681 15.999 > 33 34 O 0.81707916446020 0.86055515694491 0.23909958282744 15.999 > 34 35 O 0.83260255418958 0.55320946795048 0.29307120050840 15.999 > 35 36 O 0.92637502954553 0.65206407665059 0.02392381850189 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.727432420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.413723819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.069787739999999 Atomic positions (fractional): *1 Sm 0.01251047922912 0.44822154989067 0.03836904800819 150.360 > 1 2 Sm 0.51251047922912 0.44822154989067 0.03836904800819 150.360 > 1 3 Sm 0.01251047922912 0.94822154989067 0.03836904800819 150.360 > 1 4 Sm 0.51251047922912 0.94822154989067 0.03836904800819 150.360 > 1 *5 Sm 0.01818235806908 0.39130532767961 0.63510441519255 150.360 > 2 6 Sm 0.51818235806908 0.39130532767961 0.63510441519255 150.360 > 2 7 Sm 0.01818235806908 0.89130532767961 0.63510441519255 150.360 > 2 8 Sm 0.51818235806908 0.89130532767961 0.63510441519255 150.360 > 2 9 Sm 0.23181764193092 0.10869467232039 0.13510441519255 150.360 > 3 10 Sm 0.73181764193092 0.10869467232039 0.13510441519255 150.360 > 3 11 Sm 0.23181764193092 0.60869467232039 0.13510441519255 150.360 > 3 12 Sm 0.73181764193092 0.60869467232039 0.13510441519255 150.360 > 3 13 Sm 0.23748952077088 0.05177845010933 0.53836904800819 150.360 > 4 14 Sm 0.73748952077088 0.05177845010933 0.53836904800819 150.360 > 4 15 Sm 0.23748952077088 0.55177845010933 0.53836904800819 150.360 > 4 16 Sm 0.73748952077088 0.55177845010933 0.53836904800819 150.360 > 4 17 Sm 0.26251047922912 0.30177845010933 0.96163095199181 150.360 > 5 18 Sm 0.76251047922912 0.30177845010933 0.96163095199181 150.360 > 5 19 Sm 0.26251047922912 0.80177845010933 0.96163095199181 150.360 > 5 20 Sm 0.76251047922912 0.80177845010933 0.96163095199181 150.360 > 5 21 Sm 0.26818235806908 0.35869467232039 0.36489558480745 150.360 > 6 22 Sm 0.76818235806908 0.35869467232039 0.36489558480745 150.360 > 6 23 Sm 0.26818235806908 0.85869467232039 0.36489558480745 150.360 > 6 24 Sm 0.76818235806908 0.85869467232039 0.36489558480745 150.360 > 6 25 Sm 0.48181764193092 0.14130532767961 0.86489558480745 150.360 > 7 26 Sm 0.98181764193092 0.14130532767961 0.86489558480745 150.360 > 7 27 Sm 0.48181764193092 0.64130532767961 0.86489558480745 150.360 > 7 28 Sm 0.98181764193092 0.64130532767961 0.86489558480745 150.360 > 7 29 Sm 0.48748952077088 0.19822154989067 0.46163095199181 150.360 > 8 30 Sm 0.98748952077088 0.19822154989067 0.46163095199181 150.360 > 8 31 Sm 0.48748952077088 0.69822154989067 0.46163095199181 150.360 > 8 32 Sm 0.98748952077088 0.69822154989067 0.46163095199181 150.360 > 8 *33 Te 0.02095013900953 0.25243963602736 0.14604613175693 127.600 > 9 34 Te 0.52095013900953 0.25243963602736 0.14604613175693 127.600 > 9 35 Te 0.02095013900953 0.75243963602736 0.14604613175693 127.600 > 9 36 Te 0.52095013900953 0.75243963602736 0.14604613175693 127.600 > 9 37 Te 0.22904986099047 0.24756036397264 0.64604613175693 127.600 > 10 38 Te 0.72904986099047 0.24756036397264 0.64604613175693 127.600 > 10 39 Te 0.22904986099047 0.74756036397264 0.64604613175693 127.600 > 10 40 Te 0.72904986099047 0.74756036397264 0.64604613175693 127.600 > 10 41 Te 0.27095013900953 0.49756036397264 0.85395386824307 127.600 > 11 42 Te 0.77095013900953 0.49756036397264 0.85395386824307 127.600 > 11 43 Te 0.27095013900953 0.99756036397264 0.85395386824307 127.600 > 11 44 Te 0.77095013900953 0.99756036397264 0.85395386824307 127.600 > 11 45 Te 0.47904986099047 0.00243963602736 0.35395386824307 127.600 > 12 46 Te 0.97904986099047 0.00243963602736 0.35395386824307 127.600 > 12 47 Te 0.47904986099047 0.50243963602736 0.35395386824307 127.600 > 12 48 Te 0.97904986099047 0.50243963602736 0.35395386824307 127.600 > 12 *49 O 0.03681248522724 0.07603203832529 0.47607618149811 15.999 > 13 50 O 0.53681248522724 0.07603203832529 0.47607618149811 15.999 > 13 51 O 0.03681248522724 0.57603203832529 0.47607618149811 15.999 > 13 52 O 0.53681248522724 0.57603203832529 0.47607618149811 15.999 > 13 *53 O 0.08369872290521 0.02660473397524 0.20692879949160 15.999 > 14 54 O 0.58369872290521 0.02660473397524 0.20692879949160 15.999 > 14 55 O 0.08369872290521 0.52660473397524 0.20692879949160 15.999 > 14 56 O 0.58369872290521 0.52660473397524 0.20692879949160 15.999 > 14 *57 O 0.09146041776990 0.18027757847246 0.26090041717256 15.999 > 15 58 O 0.59146041776990 0.18027757847246 0.26090041717256 15.999 > 15 59 O 0.09146041776990 0.68027757847246 0.26090041717256 15.999 > 15 60 O 0.59146041776990 0.68027757847246 0.26090041717256 15.999 > 15 *61 O 0.09243646084730 0.18007182435829 0.67760868449319 15.999 > 16 62 O 0.59243646084730 0.18007182435829 0.67760868449319 15.999 > 16 63 O 0.09243646084730 0.68007182435829 0.67760868449319 15.999 > 16 64 O 0.59243646084730 0.68007182435829 0.67760868449319 15.999 > 16 *65 O 0.11310076445808 0.44393896997416 0.43382584246869 15.999 > 17 66 O 0.61310076445808 0.44393896997416 0.43382584246869 15.999 > 17 67 O 0.11310076445808 0.94393896997416 0.43382584246869 15.999 > 17 68 O 0.61310076445808 0.94393896997416 0.43382584246869 15.999 > 17 *69 O 0.12435606959696 0.20616973702759 0.00795630766377 15.999 > 18 70 O 0.62435606959696 0.20616973702759 0.00795630766377 15.999 > 18 71 O 0.12435606959696 0.70616973702759 0.00795630766377 15.999 > 18 72 O 0.62435606959696 0.70616973702759 0.00795630766377 15.999 > 18 73 O 0.12564393040304 0.29383026297241 0.50795630766377 15.999 > 19 74 O 0.62564393040304 0.29383026297241 0.50795630766377 15.999 > 19 75 O 0.12564393040304 0.79383026297241 0.50795630766377 15.999 > 19 76 O 0.62564393040304 0.79383026297241 0.50795630766377 15.999 > 19 77 O 0.13689923554192 0.05606103002584 0.93382584246869 15.999 > 20 78 O 0.63689923554192 0.05606103002584 0.93382584246869 15.999 > 20 79 O 0.13689923554192 0.55606103002584 0.93382584246869 15.999 > 20 80 O 0.63689923554192 0.55606103002584 0.93382584246869 15.999 > 20 81 O 0.15756353915270 0.31992817564171 0.17760868449319 15.999 > 21 82 O 0.65756353915270 0.31992817564171 0.17760868449319 15.999 > 21 83 O 0.15756353915270 0.81992817564171 0.17760868449319 15.999 > 21 84 O 0.65756353915270 0.81992817564171 0.17760868449319 15.999 > 21 85 O 0.15853958223010 0.31972242152754 0.76090041717256 15.999 > 22 86 O 0.65853958223010 0.31972242152754 0.76090041717256 15.999 > 22 87 O 0.15853958223010 0.81972242152754 0.76090041717256 15.999 > 22 88 O 0.65853958223010 0.81972242152754 0.76090041717256 15.999 > 22 89 O 0.16630127709479 0.47339526602476 0.70692879949160 15.999 > 23 90 O 0.66630127709479 0.47339526602476 0.70692879949160 15.999 > 23 91 O 0.16630127709479 0.97339526602476 0.70692879949160 15.999 > 23 92 O 0.66630127709479 0.97339526602476 0.70692879949160 15.999 > 23 93 O 0.21318751477276 0.42396796167471 0.97607618149811 15.999 > 24 94 O 0.71318751477276 0.42396796167471 0.97607618149811 15.999 > 24 95 O 0.21318751477276 0.92396796167471 0.97607618149811 15.999 > 24 96 O 0.71318751477276 0.92396796167471 0.97607618149811 15.999 > 24 97 O 0.28681248522724 0.17396796167471 0.52392381850189 15.999 > 25 98 O 0.78681248522724 0.17396796167471 0.52392381850189 15.999 > 25 99 O 0.28681248522724 0.67396796167471 0.52392381850189 15.999 > 25 100 O 0.78681248522724 0.67396796167471 0.52392381850189 15.999 > 25 101 O 0.33369872290521 0.22339526602476 0.79307120050840 15.999 > 26 102 O 0.83369872290521 0.22339526602476 0.79307120050840 15.999 > 26 103 O 0.33369872290521 0.72339526602476 0.79307120050840 15.999 > 26 104 O 0.83369872290521 0.72339526602476 0.79307120050840 15.999 > 26 105 O 0.34146041776990 0.06972242152754 0.73909958282744 15.999 > 27 106 O 0.84146041776990 0.06972242152754 0.73909958282744 15.999 > 27 107 O 0.34146041776990 0.56972242152754 0.73909958282744 15.999 > 27 108 O 0.84146041776990 0.56972242152754 0.73909958282744 15.999 > 27 109 O 0.34243646084730 0.06992817564171 0.32239131550681 15.999 > 28 110 O 0.84243646084730 0.06992817564171 0.32239131550681 15.999 > 28 111 O 0.34243646084730 0.56992817564171 0.32239131550681 15.999 > 28 112 O 0.84243646084730 0.56992817564171 0.32239131550681 15.999 > 28 113 O 0.36310076445808 0.30606103002584 0.56617415753131 15.999 > 29 114 O 0.86310076445808 0.30606103002584 0.56617415753131 15.999 > 29 115 O 0.36310076445808 0.80606103002584 0.56617415753131 15.999 > 29 116 O 0.86310076445808 0.80606103002584 0.56617415753131 15.999 > 29 117 O 0.37435606959696 0.04383026297241 0.99204369233623 15.999 > 30 118 O 0.87435606959696 0.04383026297241 0.99204369233623 15.999 > 30 119 O 0.37435606959696 0.54383026297241 0.99204369233623 15.999 > 30 120 O 0.87435606959696 0.54383026297241 0.99204369233623 15.999 > 30 121 O 0.37564393040304 0.45616973702759 0.49204369233623 15.999 > 31 122 O 0.87564393040304 0.45616973702759 0.49204369233623 15.999 > 31 123 O 0.37564393040304 0.95616973702759 0.49204369233623 15.999 > 31 124 O 0.87564393040304 0.95616973702759 0.49204369233623 15.999 > 31 125 O 0.38689923554192 0.19393896997416 0.06617415753131 15.999 > 32 126 O 0.88689923554192 0.19393896997416 0.06617415753131 15.999 > 32 127 O 0.38689923554192 0.69393896997416 0.06617415753131 15.999 > 32 128 O 0.88689923554192 0.69393896997416 0.06617415753131 15.999 > 32 129 O 0.40756353915270 0.43007182435829 0.82239131550681 15.999 > 33 130 O 0.90756353915270 0.43007182435829 0.82239131550681 15.999 > 33 131 O 0.40756353915270 0.93007182435829 0.82239131550681 15.999 > 33 132 O 0.90756353915270 0.93007182435829 0.82239131550681 15.999 > 33 133 O 0.40853958223010 0.43027757847246 0.23909958282744 15.999 > 34 134 O 0.90853958223010 0.43027757847246 0.23909958282744 15.999 > 34 135 O 0.40853958223010 0.93027757847246 0.23909958282744 15.999 > 34 136 O 0.90853958223010 0.93027757847246 0.23909958282744 15.999 > 34 137 O 0.41630127709479 0.27660473397524 0.29307120050840 15.999 > 35 138 O 0.91630127709479 0.27660473397524 0.29307120050840 15.999 > 35 139 O 0.41630127709479 0.77660473397524 0.29307120050840 15.999 > 35 140 O 0.91630127709479 0.77660473397524 0.29307120050840 15.999 > 35 141 O 0.46318751477276 0.32603203832529 0.02392381850189 15.999 > 36 142 O 0.96318751477276 0.32603203832529 0.02392381850189 15.999 > 36 143 O 0.46318751477276 0.82603203832529 0.02392381850189 15.999 > 36 144 O 0.96318751477276 0.82603203832529 0.02392381850189 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1524647 0.0000000 0.0000000 0.0000000 4.1033119 0.0000000 0.0000000 0.0000000 4.1566730 -------------------------- Born effective charges -------------------------- 1 Sm 3.7681575 -0.0514351 -0.0524326 -0.0007152 3.8449145 0.1255147 -0.2492839 -0.0201165 3.8877938 2 Sm 4.3894277 0.0299461 0.1205480 -0.1121445 4.1147628 0.1888918 0.3090662 0.2425125 3.9755055 3 Sm 4.3894277 0.0299461 -0.1205480 -0.1121445 4.1147628 -0.1888918 -0.3090662 -0.2425125 3.9755055 4 Sm 3.7681575 -0.0514351 0.0524326 -0.0007152 3.8449145 -0.1255147 0.2492839 0.0201165 3.8877938 5 Sm 3.7681575 0.0514351 0.0524326 0.0007152 3.8449145 0.1255147 0.2492839 -0.0201165 3.8877938 6 Sm 4.3894277 -0.0299461 -0.1205480 0.1121445 4.1147628 0.1888918 -0.3090662 0.2425125 3.9755055 7 Sm 4.3894277 -0.0299461 0.1205480 0.1121445 4.1147628 -0.1888918 0.3090662 -0.2425125 3.9755055 8 Sm 3.7681575 0.0514351 -0.0524326 0.0007152 3.8449145 -0.1255147 -0.2492839 0.0201165 3.8877938 9 Te 5.1220310 0.1196470 0.1676336 0.0723117 4.8656415 0.0074014 0.0428763 0.2045890 4.9658543 10 Te 5.1220310 0.1196470 -0.1676336 0.0723117 4.8656415 -0.0074014 -0.0428763 -0.2045890 4.9658543 11 Te 5.1220310 -0.1196470 -0.1676336 -0.0723117 4.8656415 0.0074014 -0.0428763 0.2045890 4.9658543 12 Te 5.1220310 -0.1196470 0.1676336 -0.0723117 4.8656415 -0.0074014 0.0428763 -0.2045890 4.9658543 13 O -2.3022340 0.0889750 -0.5112419 0.0679971 -2.6382658 -0.3207901 -0.5577700 -0.2694587 -1.5438772 14 O -2.0818328 -0.6925082 0.4012667 -0.7360396 -1.9245883 0.0472352 0.5848326 0.0961582 -2.5077250 15 O -1.7902083 0.5590696 0.4007329 0.6586238 -1.9283020 0.0615630 0.4608440 0.0503415 -2.4065538 16 O -2.3413481 -0.5966293 0.4292482 -0.5430206 -1.8545300 0.4086181 0.1995947 0.3631974 -2.3358987 17 O -2.4327173 0.5145822 -0.0923174 0.5409325 -2.2447977 0.1246705 -0.1175989 0.2313984 -1.9763931 18 O -2.3312756 -0.1284575 0.1084021 -0.2083128 -2.2348350 -0.1988642 0.0647596 -0.1636582 -2.0587058 19 O -2.3312756 -0.1284575 -0.1084021 -0.2083128 -2.2348350 0.1988642 -0.0647596 0.1636582 -2.0587058 20 O -2.4327173 0.5145822 0.0923174 0.5409325 -2.2447977 -0.1246705 0.1175989 -0.2313984 -1.9763931 21 O -2.3413481 -0.5966293 -0.4292482 -0.5430206 -1.8545300 -0.4086181 -0.1995947 -0.3631974 -2.3358987 22 O -1.7902083 0.5590696 -0.4007329 0.6586238 -1.9283020 -0.0615630 -0.4608440 -0.0503415 -2.4065538 23 O -2.0818328 -0.6925082 -0.4012667 -0.7360396 -1.9245883 -0.0472352 -0.5848326 -0.0961582 -2.5077250 24 O -2.3022340 0.0889750 0.5112419 0.0679971 -2.6382658 0.3207901 0.5577700 0.2694587 -1.5438772 25 O -2.3022340 -0.0889750 0.5112419 -0.0679971 -2.6382658 -0.3207901 0.5577700 -0.2694587 -1.5438772 26 O -2.0818328 0.6925082 -0.4012667 0.7360396 -1.9245883 0.0472352 -0.5848326 0.0961582 -2.5077250 27 O -1.7902083 -0.5590696 -0.4007329 -0.6586238 -1.9283020 0.0615630 -0.4608440 0.0503415 -2.4065538 28 O -2.3413481 0.5966293 -0.4292482 0.5430206 -1.8545300 0.4086181 -0.1995947 0.3631974 -2.3358987 29 O -2.4327173 -0.5145822 0.0923174 -0.5409325 -2.2447977 0.1246705 0.1175989 0.2313984 -1.9763931 30 O -2.3312756 0.1284575 -0.1084021 0.2083128 -2.2348350 -0.1988642 -0.0647596 -0.1636582 -2.0587058 31 O -2.3312756 0.1284575 0.1084021 0.2083128 -2.2348350 0.1988642 0.0647596 0.1636582 -2.0587058 32 O -2.4327173 -0.5145822 -0.0923174 -0.5409325 -2.2447977 -0.1246705 -0.1175989 -0.2313984 -1.9763931 33 O -2.3413481 0.5966293 0.4292482 0.5430206 -1.8545300 -0.4086181 0.1995947 -0.3631974 -2.3358987 34 O -1.7902083 -0.5590696 0.4007329 -0.6586238 -1.9283020 -0.0615630 0.4608440 -0.0503415 -2.4065538 35 O -2.0818328 0.6925082 0.4012667 0.7360396 -1.9245883 -0.0472352 0.5848326 -0.0961582 -2.5077250 36 O -2.3022340 -0.0889750 -0.5112419 -0.0679971 -2.6382658 0.3207901 -0.5577700 0.2694587 -1.5438772 ---------------------------------------------------------------------------- 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: 5940 Number of blocks in projector: 5940 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 281 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 31), data: (1296, 49) @ (49, 31) |-- (296, 281), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 235), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 1.838 Solver_block: 200 / 1120 - Time: 1.630 Solver_block: 300 / 1120 - Time: 1.627 Solver_block: 400 / 1120 - Time: 1.628 Solver_block: 500 / 1120 - Time: 1.627 Solver_block: 600 / 1120 - Time: 1.628 Solver_block: 700 / 1120 - Time: 1.627 Solver_block: 800 / 1120 - Time: 1.625 Solver_block: 900 / 1120 - Time: 1.622 Solver_block: 1000 / 1120 - Time: 1.629 Solver_block: 1100 / 1120 - Time: 1.629 Solver_block: 1120 / 1120 - Time: 0.530 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 19.158 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 5940 Number of blocks in projector: 5940 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 281 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 31), data: (1296, 49) @ (49, 31) |-- (296, 281), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 235), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:52:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:52:10]------------------------- 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: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.363716210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.206861909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.069787739999999 Atomic positions (fractional): 1 Sm 0.02502095845824 0.89644309978133 0.03836904800819 150.360 2 Sm 0.03636471613815 0.78261065535922 0.63510441519255 150.360 3 Sm 0.46363528386185 0.21738934464078 0.13510441519255 150.360 4 Sm 0.47497904154176 0.10355690021867 0.53836904800819 150.360 5 Sm 0.52502095845824 0.60355690021867 0.96163095199181 150.360 6 Sm 0.53636471613815 0.71738934464078 0.36489558480745 150.360 7 Sm 0.96363528386185 0.28261065535922 0.86489558480745 150.360 8 Sm 0.97497904154176 0.39644309978133 0.46163095199181 150.360 9 Te 0.04190027801906 0.50487927205472 0.14604613175693 127.600 10 Te 0.45809972198094 0.49512072794528 0.64604613175693 127.600 11 Te 0.54190027801906 0.99512072794528 0.85395386824307 127.600 12 Te 0.95809972198094 0.00487927205472 0.35395386824307 127.600 13 O 0.07362497045447 0.15206407665059 0.47607618149811 15.999 14 O 0.16739744581042 0.05320946795048 0.20692879949160 15.999 15 O 0.18292083553981 0.36055515694491 0.26090041717256 15.999 16 O 0.18487292169460 0.36014364871657 0.67760868449319 15.999 17 O 0.22620152891616 0.88787793994831 0.43382584246869 15.999 18 O 0.24871213919392 0.41233947405518 0.00795630766377 15.999 19 O 0.25128786080608 0.58766052594482 0.50795630766377 15.999 20 O 0.27379847108384 0.11212206005169 0.93382584246869 15.999 21 O 0.31512707830540 0.63985635128343 0.17760868449319 15.999 22 O 0.31707916446020 0.63944484305509 0.76090041717256 15.999 23 O 0.33260255418958 0.94679053204952 0.70692879949160 15.999 24 O 0.42637502954553 0.84793592334941 0.97607618149811 15.999 25 O 0.57362497045447 0.34793592334941 0.52392381850189 15.999 26 O 0.66739744581042 0.44679053204952 0.79307120050840 15.999 27 O 0.68292083553980 0.13944484305509 0.73909958282744 15.999 28 O 0.68487292169460 0.13985635128343 0.32239131550681 15.999 29 O 0.72620152891616 0.61212206005169 0.56617415753131 15.999 30 O 0.74871213919392 0.08766052594482 0.99204369233623 15.999 31 O 0.75128786080608 0.91233947405518 0.49204369233623 15.999 32 O 0.77379847108384 0.38787793994831 0.06617415753131 15.999 33 O 0.81512707830540 0.86014364871657 0.82239131550681 15.999 34 O 0.81707916446020 0.86055515694491 0.23909958282744 15.999 35 O 0.83260255418958 0.55320946795048 0.29307120050840 15.999 36 O 0.92637502954553 0.65206407665059 0.02392381850189 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.727432420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.413723819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.069787739999999 Atomic positions (fractional): 1 Sm 0.01251047922912 0.44822154989067 0.03836904800819 150.360 > 1 2 Sm 0.51251047922912 0.44822154989067 0.03836904800819 150.360 > 1 3 Sm 0.01251047922912 0.94822154989067 0.03836904800819 150.360 > 1 4 Sm 0.51251047922912 0.94822154989067 0.03836904800819 150.360 > 1 5 Sm 0.01818235806908 0.39130532767961 0.63510441519255 150.360 > 5 6 Sm 0.51818235806908 0.39130532767961 0.63510441519255 150.360 > 5 7 Sm 0.01818235806908 0.89130532767961 0.63510441519255 150.360 > 5 8 Sm 0.51818235806908 0.89130532767961 0.63510441519255 150.360 > 5 9 Sm 0.23181764193092 0.10869467232039 0.13510441519255 150.360 > 9 10 Sm 0.73181764193092 0.10869467232039 0.13510441519255 150.360 > 9 11 Sm 0.23181764193092 0.60869467232039 0.13510441519255 150.360 > 9 12 Sm 0.73181764193092 0.60869467232039 0.13510441519255 150.360 > 9 13 Sm 0.23748952077088 0.05177845010933 0.53836904800819 150.360 > 13 14 Sm 0.73748952077088 0.05177845010933 0.53836904800819 150.360 > 13 15 Sm 0.23748952077088 0.55177845010933 0.53836904800819 150.360 > 13 16 Sm 0.73748952077088 0.55177845010933 0.53836904800819 150.360 > 13 17 Sm 0.26251047922912 0.30177845010933 0.96163095199181 150.360 > 17 18 Sm 0.76251047922912 0.30177845010933 0.96163095199181 150.360 > 17 19 Sm 0.26251047922912 0.80177845010933 0.96163095199181 150.360 > 17 20 Sm 0.76251047922912 0.80177845010933 0.96163095199181 150.360 > 17 21 Sm 0.26818235806908 0.35869467232039 0.36489558480745 150.360 > 21 22 Sm 0.76818235806908 0.35869467232039 0.36489558480745 150.360 > 21 23 Sm 0.26818235806908 0.85869467232039 0.36489558480745 150.360 > 21 24 Sm 0.76818235806908 0.85869467232039 0.36489558480745 150.360 > 21 25 Sm 0.48181764193092 0.14130532767961 0.86489558480745 150.360 > 25 26 Sm 0.98181764193092 0.14130532767961 0.86489558480745 150.360 > 25 27 Sm 0.48181764193092 0.64130532767961 0.86489558480745 150.360 > 25 28 Sm 0.98181764193092 0.64130532767961 0.86489558480745 150.360 > 25 29 Sm 0.48748952077088 0.19822154989067 0.46163095199181 150.360 > 29 30 Sm 0.98748952077088 0.19822154989067 0.46163095199181 150.360 > 29 31 Sm 0.48748952077088 0.69822154989067 0.46163095199181 150.360 > 29 32 Sm 0.98748952077088 0.69822154989067 0.46163095199181 150.360 > 29 33 Te 0.02095013900953 0.25243963602736 0.14604613175693 127.600 > 33 34 Te 0.52095013900953 0.25243963602736 0.14604613175693 127.600 > 33 35 Te 0.02095013900953 0.75243963602736 0.14604613175693 127.600 > 33 36 Te 0.52095013900953 0.75243963602736 0.14604613175693 127.600 > 33 37 Te 0.22904986099047 0.24756036397264 0.64604613175693 127.600 > 37 38 Te 0.72904986099047 0.24756036397264 0.64604613175693 127.600 > 37 39 Te 0.22904986099047 0.74756036397264 0.64604613175693 127.600 > 37 40 Te 0.72904986099047 0.74756036397264 0.64604613175693 127.600 > 37 41 Te 0.27095013900953 0.49756036397264 0.85395386824307 127.600 > 41 42 Te 0.77095013900953 0.49756036397264 0.85395386824307 127.600 > 41 43 Te 0.27095013900953 0.99756036397264 0.85395386824307 127.600 > 41 44 Te 0.77095013900953 0.99756036397264 0.85395386824307 127.600 > 41 45 Te 0.47904986099047 0.00243963602736 0.35395386824307 127.600 > 45 46 Te 0.97904986099047 0.00243963602736 0.35395386824307 127.600 > 45 47 Te 0.47904986099047 0.50243963602736 0.35395386824307 127.600 > 45 48 Te 0.97904986099047 0.50243963602736 0.35395386824307 127.600 > 45 49 O 0.03681248522724 0.07603203832529 0.47607618149811 15.999 > 49 50 O 0.53681248522724 0.07603203832529 0.47607618149811 15.999 > 49 51 O 0.03681248522724 0.57603203832529 0.47607618149811 15.999 > 49 52 O 0.53681248522724 0.57603203832529 0.47607618149811 15.999 > 49 53 O 0.08369872290521 0.02660473397524 0.20692879949160 15.999 > 53 54 O 0.58369872290521 0.02660473397524 0.20692879949160 15.999 > 53 55 O 0.08369872290521 0.52660473397524 0.20692879949160 15.999 > 53 56 O 0.58369872290521 0.52660473397524 0.20692879949160 15.999 > 53 57 O 0.09146041776990 0.18027757847246 0.26090041717256 15.999 > 57 58 O 0.59146041776990 0.18027757847246 0.26090041717256 15.999 > 57 59 O 0.09146041776990 0.68027757847246 0.26090041717256 15.999 > 57 60 O 0.59146041776990 0.68027757847246 0.26090041717256 15.999 > 57 61 O 0.09243646084730 0.18007182435829 0.67760868449319 15.999 > 61 62 O 0.59243646084730 0.18007182435829 0.67760868449319 15.999 > 61 63 O 0.09243646084730 0.68007182435829 0.67760868449319 15.999 > 61 64 O 0.59243646084730 0.68007182435829 0.67760868449319 15.999 > 61 65 O 0.11310076445808 0.44393896997416 0.43382584246869 15.999 > 65 66 O 0.61310076445808 0.44393896997416 0.43382584246869 15.999 > 65 67 O 0.11310076445808 0.94393896997416 0.43382584246869 15.999 > 65 68 O 0.61310076445808 0.94393896997416 0.43382584246869 15.999 > 65 69 O 0.12435606959696 0.20616973702759 0.00795630766377 15.999 > 69 70 O 0.62435606959696 0.20616973702759 0.00795630766377 15.999 > 69 71 O 0.12435606959696 0.70616973702759 0.00795630766377 15.999 > 69 72 O 0.62435606959696 0.70616973702759 0.00795630766377 15.999 > 69 73 O 0.12564393040304 0.29383026297241 0.50795630766377 15.999 > 73 74 O 0.62564393040304 0.29383026297241 0.50795630766377 15.999 > 73 75 O 0.12564393040304 0.79383026297241 0.50795630766377 15.999 > 73 76 O 0.62564393040304 0.79383026297241 0.50795630766377 15.999 > 73 77 O 0.13689923554192 0.05606103002584 0.93382584246869 15.999 > 77 78 O 0.63689923554192 0.05606103002584 0.93382584246869 15.999 > 77 79 O 0.13689923554192 0.55606103002584 0.93382584246869 15.999 > 77 80 O 0.63689923554192 0.55606103002584 0.93382584246869 15.999 > 77 81 O 0.15756353915270 0.31992817564171 0.17760868449319 15.999 > 81 82 O 0.65756353915270 0.31992817564171 0.17760868449319 15.999 > 81 83 O 0.15756353915270 0.81992817564171 0.17760868449319 15.999 > 81 84 O 0.65756353915270 0.81992817564171 0.17760868449319 15.999 > 81 85 O 0.15853958223010 0.31972242152754 0.76090041717256 15.999 > 85 86 O 0.65853958223010 0.31972242152754 0.76090041717256 15.999 > 85 87 O 0.15853958223010 0.81972242152754 0.76090041717256 15.999 > 85 88 O 0.65853958223010 0.81972242152754 0.76090041717256 15.999 > 85 89 O 0.16630127709479 0.47339526602476 0.70692879949160 15.999 > 89 90 O 0.66630127709479 0.47339526602476 0.70692879949160 15.999 > 89 91 O 0.16630127709479 0.97339526602476 0.70692879949160 15.999 > 89 92 O 0.66630127709479 0.97339526602476 0.70692879949160 15.999 > 89 93 O 0.21318751477276 0.42396796167471 0.97607618149811 15.999 > 93 94 O 0.71318751477276 0.42396796167471 0.97607618149811 15.999 > 93 95 O 0.21318751477276 0.92396796167471 0.97607618149811 15.999 > 93 96 O 0.71318751477276 0.92396796167471 0.97607618149811 15.999 > 93 97 O 0.28681248522724 0.17396796167471 0.52392381850189 15.999 > 97 98 O 0.78681248522724 0.17396796167471 0.52392381850189 15.999 > 97 99 O 0.28681248522724 0.67396796167471 0.52392381850189 15.999 > 97 100 O 0.78681248522724 0.67396796167471 0.52392381850189 15.999 > 97 101 O 0.33369872290521 0.22339526602476 0.79307120050840 15.999 > 101 102 O 0.83369872290521 0.22339526602476 0.79307120050840 15.999 > 101 103 O 0.33369872290521 0.72339526602476 0.79307120050840 15.999 > 101 104 O 0.83369872290521 0.72339526602476 0.79307120050840 15.999 > 101 105 O 0.34146041776990 0.06972242152754 0.73909958282744 15.999 > 105 106 O 0.84146041776990 0.06972242152754 0.73909958282744 15.999 > 105 107 O 0.34146041776990 0.56972242152754 0.73909958282744 15.999 > 105 108 O 0.84146041776990 0.56972242152754 0.73909958282744 15.999 > 105 109 O 0.34243646084730 0.06992817564171 0.32239131550681 15.999 > 109 110 O 0.84243646084730 0.06992817564171 0.32239131550681 15.999 > 109 111 O 0.34243646084730 0.56992817564171 0.32239131550681 15.999 > 109 112 O 0.84243646084730 0.56992817564171 0.32239131550681 15.999 > 109 113 O 0.36310076445808 0.30606103002584 0.56617415753131 15.999 > 113 114 O 0.86310076445808 0.30606103002584 0.56617415753131 15.999 > 113 115 O 0.36310076445808 0.80606103002584 0.56617415753131 15.999 > 113 116 O 0.86310076445808 0.80606103002584 0.56617415753131 15.999 > 113 117 O 0.37435606959696 0.04383026297241 0.99204369233623 15.999 > 117 118 O 0.87435606959696 0.04383026297241 0.99204369233623 15.999 > 117 119 O 0.37435606959696 0.54383026297241 0.99204369233623 15.999 > 117 120 O 0.87435606959696 0.54383026297241 0.99204369233623 15.999 > 117 121 O 0.37564393040304 0.45616973702759 0.49204369233623 15.999 > 121 122 O 0.87564393040304 0.45616973702759 0.49204369233623 15.999 > 121 123 O 0.37564393040304 0.95616973702759 0.49204369233623 15.999 > 121 124 O 0.87564393040304 0.95616973702759 0.49204369233623 15.999 > 121 125 O 0.38689923554192 0.19393896997416 0.06617415753131 15.999 > 125 126 O 0.88689923554192 0.19393896997416 0.06617415753131 15.999 > 125 127 O 0.38689923554192 0.69393896997416 0.06617415753131 15.999 > 125 128 O 0.88689923554192 0.69393896997416 0.06617415753131 15.999 > 125 129 O 0.40756353915270 0.43007182435829 0.82239131550681 15.999 > 129 130 O 0.90756353915270 0.43007182435829 0.82239131550681 15.999 > 129 131 O 0.40756353915270 0.93007182435829 0.82239131550681 15.999 > 129 132 O 0.90756353915270 0.93007182435829 0.82239131550681 15.999 > 129 133 O 0.40853958223010 0.43027757847246 0.23909958282744 15.999 > 133 134 O 0.90853958223010 0.43027757847246 0.23909958282744 15.999 > 133 135 O 0.40853958223010 0.93027757847246 0.23909958282744 15.999 > 133 136 O 0.90853958223010 0.93027757847246 0.23909958282744 15.999 > 133 137 O 0.41630127709479 0.27660473397524 0.29307120050840 15.999 > 137 138 O 0.91630127709479 0.27660473397524 0.29307120050840 15.999 > 137 139 O 0.41630127709479 0.77660473397524 0.29307120050840 15.999 > 137 140 O 0.91630127709479 0.77660473397524 0.29307120050840 15.999 > 137 141 O 0.46318751477276 0.32603203832529 0.02392381850189 15.999 > 141 142 O 0.96318751477276 0.32603203832529 0.02392381850189 15.999 > 141 143 O 0.46318751477276 0.82603203832529 0.02392381850189 15.999 > 141 144 O 0.96318751477276 0.82603203832529 0.02392381850189 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1524647 0.0000000 0.0000000 0.0000000 4.1033119 0.0000000 0.0000000 0.0000000 4.1566730 -------------------------- Born effective charges -------------------------- 1 Sm 3.7681575 -0.0514351 -0.0524326 -0.0007152 3.8449145 0.1255147 -0.2492839 -0.0201165 3.8877938 2 Sm 4.3894277 0.0299461 0.1205480 -0.1121445 4.1147628 0.1888918 0.3090662 0.2425125 3.9755055 3 Sm 4.3894277 0.0299461 -0.1205480 -0.1121445 4.1147628 -0.1888918 -0.3090662 -0.2425125 3.9755055 4 Sm 3.7681575 -0.0514351 0.0524326 -0.0007152 3.8449145 -0.1255147 0.2492839 0.0201165 3.8877938 5 Sm 3.7681575 0.0514351 0.0524326 0.0007152 3.8449145 0.1255147 0.2492839 -0.0201165 3.8877938 6 Sm 4.3894277 -0.0299461 -0.1205480 0.1121445 4.1147628 0.1888918 -0.3090662 0.2425125 3.9755055 7 Sm 4.3894277 -0.0299461 0.1205480 0.1121445 4.1147628 -0.1888918 0.3090662 -0.2425125 3.9755055 8 Sm 3.7681575 0.0514351 -0.0524326 0.0007152 3.8449145 -0.1255147 -0.2492839 0.0201165 3.8877938 9 Te 5.1220310 0.1196470 0.1676336 0.0723117 4.8656415 0.0074014 0.0428763 0.2045890 4.9658543 10 Te 5.1220310 0.1196470 -0.1676336 0.0723117 4.8656415 -0.0074014 -0.0428763 -0.2045890 4.9658543 11 Te 5.1220310 -0.1196470 -0.1676336 -0.0723117 4.8656415 0.0074014 -0.0428763 0.2045890 4.9658543 12 Te 5.1220310 -0.1196470 0.1676336 -0.0723117 4.8656415 -0.0074014 0.0428763 -0.2045890 4.9658543 13 O -2.3022340 0.0889750 -0.5112419 0.0679971 -2.6382658 -0.3207901 -0.5577700 -0.2694587 -1.5438772 14 O -2.0818328 -0.6925082 0.4012667 -0.7360396 -1.9245883 0.0472352 0.5848326 0.0961582 -2.5077250 15 O -1.7902083 0.5590696 0.4007329 0.6586238 -1.9283020 0.0615630 0.4608440 0.0503415 -2.4065538 16 O -2.3413481 -0.5966293 0.4292482 -0.5430206 -1.8545300 0.4086181 0.1995947 0.3631974 -2.3358987 17 O -2.4327173 0.5145822 -0.0923174 0.5409325 -2.2447977 0.1246705 -0.1175989 0.2313984 -1.9763931 18 O -2.3312756 -0.1284575 0.1084021 -0.2083128 -2.2348350 -0.1988642 0.0647596 -0.1636582 -2.0587058 19 O -2.3312756 -0.1284575 -0.1084021 -0.2083128 -2.2348350 0.1988642 -0.0647596 0.1636582 -2.0587058 20 O -2.4327173 0.5145822 0.0923174 0.5409325 -2.2447977 -0.1246705 0.1175989 -0.2313984 -1.9763931 21 O -2.3413481 -0.5966293 -0.4292482 -0.5430206 -1.8545300 -0.4086181 -0.1995947 -0.3631974 -2.3358987 22 O -1.7902083 0.5590696 -0.4007329 0.6586238 -1.9283020 -0.0615630 -0.4608440 -0.0503415 -2.4065538 23 O -2.0818328 -0.6925082 -0.4012667 -0.7360396 -1.9245883 -0.0472352 -0.5848326 -0.0961582 -2.5077250 24 O -2.3022340 0.0889750 0.5112419 0.0679971 -2.6382658 0.3207901 0.5577700 0.2694587 -1.5438772 25 O -2.3022340 -0.0889750 0.5112419 -0.0679971 -2.6382658 -0.3207901 0.5577700 -0.2694587 -1.5438772 26 O -2.0818328 0.6925082 -0.4012667 0.7360396 -1.9245883 0.0472352 -0.5848326 0.0961582 -2.5077250 27 O -1.7902083 -0.5590696 -0.4007329 -0.6586238 -1.9283020 0.0615630 -0.4608440 0.0503415 -2.4065538 28 O -2.3413481 0.5966293 -0.4292482 0.5430206 -1.8545300 0.4086181 -0.1995947 0.3631974 -2.3358987 29 O -2.4327173 -0.5145822 0.0923174 -0.5409325 -2.2447977 0.1246705 0.1175989 0.2313984 -1.9763931 30 O -2.3312756 0.1284575 -0.1084021 0.2083128 -2.2348350 -0.1988642 -0.0647596 -0.1636582 -2.0587058 31 O -2.3312756 0.1284575 0.1084021 0.2083128 -2.2348350 0.1988642 0.0647596 0.1636582 -2.0587058 32 O -2.4327173 -0.5145822 -0.0923174 -0.5409325 -2.2447977 -0.1246705 -0.1175989 -0.2313984 -1.9763931 33 O -2.3413481 0.5966293 0.4292482 0.5430206 -1.8545300 -0.4086181 0.1995947 -0.3631974 -2.3358987 34 O -1.7902083 -0.5590696 0.4007329 -0.6586238 -1.9283020 -0.0615630 0.4608440 -0.0503415 -2.4065538 35 O -2.0818328 0.6925082 0.4012667 0.7360396 -1.9245883 -0.0472352 0.5848326 -0.0961582 -2.5077250 36 O -2.3022340 -0.0889750 -0.5112419 -0.0679971 -2.6382658 0.3207901 -0.5577700 0.2694587 -1.5438772 ---------------------------------------------------------------------------- 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[ 5, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, 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[ 69, 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 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xy) 0.00000002 (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 02:53:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:53:14]------------------------- 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: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.363716210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.206861909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.069787739999999 Atomic positions (fractional): 1 Sm 0.02502095845824 0.89644309978133 0.03836904800819 150.360 2 Sm 0.03636471613815 0.78261065535922 0.63510441519255 150.360 3 Sm 0.46363528386185 0.21738934464078 0.13510441519255 150.360 4 Sm 0.47497904154176 0.10355690021867 0.53836904800819 150.360 5 Sm 0.52502095845824 0.60355690021867 0.96163095199181 150.360 6 Sm 0.53636471613815 0.71738934464078 0.36489558480745 150.360 7 Sm 0.96363528386185 0.28261065535922 0.86489558480745 150.360 8 Sm 0.97497904154176 0.39644309978133 0.46163095199181 150.360 9 Te 0.04190027801906 0.50487927205472 0.14604613175693 127.600 10 Te 0.45809972198094 0.49512072794528 0.64604613175693 127.600 11 Te 0.54190027801906 0.99512072794528 0.85395386824307 127.600 12 Te 0.95809972198094 0.00487927205472 0.35395386824307 127.600 13 O 0.07362497045447 0.15206407665059 0.47607618149811 15.999 14 O 0.16739744581042 0.05320946795048 0.20692879949160 15.999 15 O 0.18292083553981 0.36055515694491 0.26090041717256 15.999 16 O 0.18487292169460 0.36014364871657 0.67760868449319 15.999 17 O 0.22620152891616 0.88787793994831 0.43382584246869 15.999 18 O 0.24871213919392 0.41233947405518 0.00795630766377 15.999 19 O 0.25128786080608 0.58766052594482 0.50795630766377 15.999 20 O 0.27379847108384 0.11212206005169 0.93382584246869 15.999 21 O 0.31512707830540 0.63985635128343 0.17760868449319 15.999 22 O 0.31707916446020 0.63944484305509 0.76090041717256 15.999 23 O 0.33260255418958 0.94679053204952 0.70692879949160 15.999 24 O 0.42637502954553 0.84793592334941 0.97607618149811 15.999 25 O 0.57362497045447 0.34793592334941 0.52392381850189 15.999 26 O 0.66739744581042 0.44679053204952 0.79307120050840 15.999 27 O 0.68292083553980 0.13944484305509 0.73909958282744 15.999 28 O 0.68487292169460 0.13985635128343 0.32239131550681 15.999 29 O 0.72620152891616 0.61212206005169 0.56617415753131 15.999 30 O 0.74871213919392 0.08766052594482 0.99204369233623 15.999 31 O 0.75128786080608 0.91233947405518 0.49204369233623 15.999 32 O 0.77379847108384 0.38787793994831 0.06617415753131 15.999 33 O 0.81512707830540 0.86014364871657 0.82239131550681 15.999 34 O 0.81707916446020 0.86055515694491 0.23909958282744 15.999 35 O 0.83260255418958 0.55320946795048 0.29307120050840 15.999 36 O 0.92637502954553 0.65206407665059 0.02392381850189 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.727432420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.413723819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.069787739999999 Atomic positions (fractional): 1 Sm 0.01251047922912 0.44822154989067 0.03836904800819 150.360 > 1 2 Sm 0.51251047922912 0.44822154989067 0.03836904800819 150.360 > 1 3 Sm 0.01251047922912 0.94822154989067 0.03836904800819 150.360 > 1 4 Sm 0.51251047922912 0.94822154989067 0.03836904800819 150.360 > 1 5 Sm 0.01818235806908 0.39130532767961 0.63510441519255 150.360 > 5 6 Sm 0.51818235806908 0.39130532767961 0.63510441519255 150.360 > 5 7 Sm 0.01818235806908 0.89130532767961 0.63510441519255 150.360 > 5 8 Sm 0.51818235806908 0.89130532767961 0.63510441519255 150.360 > 5 9 Sm 0.23181764193092 0.10869467232039 0.13510441519255 150.360 > 9 10 Sm 0.73181764193092 0.10869467232039 0.13510441519255 150.360 > 9 11 Sm 0.23181764193092 0.60869467232039 0.13510441519255 150.360 > 9 12 Sm 0.73181764193092 0.60869467232039 0.13510441519255 150.360 > 9 13 Sm 0.23748952077088 0.05177845010933 0.53836904800819 150.360 > 13 14 Sm 0.73748952077088 0.05177845010933 0.53836904800819 150.360 > 13 15 Sm 0.23748952077088 0.55177845010933 0.53836904800819 150.360 > 13 16 Sm 0.73748952077088 0.55177845010933 0.53836904800819 150.360 > 13 17 Sm 0.26251047922912 0.30177845010933 0.96163095199181 150.360 > 17 18 Sm 0.76251047922912 0.30177845010933 0.96163095199181 150.360 > 17 19 Sm 0.26251047922912 0.80177845010933 0.96163095199181 150.360 > 17 20 Sm 0.76251047922912 0.80177845010933 0.96163095199181 150.360 > 17 21 Sm 0.26818235806908 0.35869467232039 0.36489558480745 150.360 > 21 22 Sm 0.76818235806908 0.35869467232039 0.36489558480745 150.360 > 21 23 Sm 0.26818235806908 0.85869467232039 0.36489558480745 150.360 > 21 24 Sm 0.76818235806908 0.85869467232039 0.36489558480745 150.360 > 21 25 Sm 0.48181764193092 0.14130532767961 0.86489558480745 150.360 > 25 26 Sm 0.98181764193092 0.14130532767961 0.86489558480745 150.360 > 25 27 Sm 0.48181764193092 0.64130532767961 0.86489558480745 150.360 > 25 28 Sm 0.98181764193092 0.64130532767961 0.86489558480745 150.360 > 25 29 Sm 0.48748952077088 0.19822154989067 0.46163095199181 150.360 > 29 30 Sm 0.98748952077088 0.19822154989067 0.46163095199181 150.360 > 29 31 Sm 0.48748952077088 0.69822154989067 0.46163095199181 150.360 > 29 32 Sm 0.98748952077088 0.69822154989067 0.46163095199181 150.360 > 29 33 Te 0.02095013900953 0.25243963602736 0.14604613175693 127.600 > 33 34 Te 0.52095013900953 0.25243963602736 0.14604613175693 127.600 > 33 35 Te 0.02095013900953 0.75243963602736 0.14604613175693 127.600 > 33 36 Te 0.52095013900953 0.75243963602736 0.14604613175693 127.600 > 33 37 Te 0.22904986099047 0.24756036397264 0.64604613175693 127.600 > 37 38 Te 0.72904986099047 0.24756036397264 0.64604613175693 127.600 > 37 39 Te 0.22904986099047 0.74756036397264 0.64604613175693 127.600 > 37 40 Te 0.72904986099047 0.74756036397264 0.64604613175693 127.600 > 37 41 Te 0.27095013900953 0.49756036397264 0.85395386824307 127.600 > 41 42 Te 0.77095013900953 0.49756036397264 0.85395386824307 127.600 > 41 43 Te 0.27095013900953 0.99756036397264 0.85395386824307 127.600 > 41 44 Te 0.77095013900953 0.99756036397264 0.85395386824307 127.600 > 41 45 Te 0.47904986099047 0.00243963602736 0.35395386824307 127.600 > 45 46 Te 0.97904986099047 0.00243963602736 0.35395386824307 127.600 > 45 47 Te 0.47904986099047 0.50243963602736 0.35395386824307 127.600 > 45 48 Te 0.97904986099047 0.50243963602736 0.35395386824307 127.600 > 45 49 O 0.03681248522724 0.07603203832529 0.47607618149811 15.999 > 49 50 O 0.53681248522724 0.07603203832529 0.47607618149811 15.999 > 49 51 O 0.03681248522724 0.57603203832529 0.47607618149811 15.999 > 49 52 O 0.53681248522724 0.57603203832529 0.47607618149811 15.999 > 49 53 O 0.08369872290521 0.02660473397524 0.20692879949160 15.999 > 53 54 O 0.58369872290521 0.02660473397524 0.20692879949160 15.999 > 53 55 O 0.08369872290521 0.52660473397524 0.20692879949160 15.999 > 53 56 O 0.58369872290521 0.52660473397524 0.20692879949160 15.999 > 53 57 O 0.09146041776990 0.18027757847246 0.26090041717256 15.999 > 57 58 O 0.59146041776990 0.18027757847246 0.26090041717256 15.999 > 57 59 O 0.09146041776990 0.68027757847246 0.26090041717256 15.999 > 57 60 O 0.59146041776990 0.68027757847246 0.26090041717256 15.999 > 57 61 O 0.09243646084730 0.18007182435829 0.67760868449319 15.999 > 61 62 O 0.59243646084730 0.18007182435829 0.67760868449319 15.999 > 61 63 O 0.09243646084730 0.68007182435829 0.67760868449319 15.999 > 61 64 O 0.59243646084730 0.68007182435829 0.67760868449319 15.999 > 61 65 O 0.11310076445808 0.44393896997416 0.43382584246869 15.999 > 65 66 O 0.61310076445808 0.44393896997416 0.43382584246869 15.999 > 65 67 O 0.11310076445808 0.94393896997416 0.43382584246869 15.999 > 65 68 O 0.61310076445808 0.94393896997416 0.43382584246869 15.999 > 65 69 O 0.12435606959696 0.20616973702759 0.00795630766377 15.999 > 69 70 O 0.62435606959696 0.20616973702759 0.00795630766377 15.999 > 69 71 O 0.12435606959696 0.70616973702759 0.00795630766377 15.999 > 69 72 O 0.62435606959696 0.70616973702759 0.00795630766377 15.999 > 69 73 O 0.12564393040304 0.29383026297241 0.50795630766377 15.999 > 73 74 O 0.62564393040304 0.29383026297241 0.50795630766377 15.999 > 73 75 O 0.12564393040304 0.79383026297241 0.50795630766377 15.999 > 73 76 O 0.62564393040304 0.79383026297241 0.50795630766377 15.999 > 73 77 O 0.13689923554192 0.05606103002584 0.93382584246869 15.999 > 77 78 O 0.63689923554192 0.05606103002584 0.93382584246869 15.999 > 77 79 O 0.13689923554192 0.55606103002584 0.93382584246869 15.999 > 77 80 O 0.63689923554192 0.55606103002584 0.93382584246869 15.999 > 77 81 O 0.15756353915270 0.31992817564171 0.17760868449319 15.999 > 81 82 O 0.65756353915270 0.31992817564171 0.17760868449319 15.999 > 81 83 O 0.15756353915270 0.81992817564171 0.17760868449319 15.999 > 81 84 O 0.65756353915270 0.81992817564171 0.17760868449319 15.999 > 81 85 O 0.15853958223010 0.31972242152754 0.76090041717256 15.999 > 85 86 O 0.65853958223010 0.31972242152754 0.76090041717256 15.999 > 85 87 O 0.15853958223010 0.81972242152754 0.76090041717256 15.999 > 85 88 O 0.65853958223010 0.81972242152754 0.76090041717256 15.999 > 85 89 O 0.16630127709479 0.47339526602476 0.70692879949160 15.999 > 89 90 O 0.66630127709479 0.47339526602476 0.70692879949160 15.999 > 89 91 O 0.16630127709479 0.97339526602476 0.70692879949160 15.999 > 89 92 O 0.66630127709479 0.97339526602476 0.70692879949160 15.999 > 89 93 O 0.21318751477276 0.42396796167471 0.97607618149811 15.999 > 93 94 O 0.71318751477276 0.42396796167471 0.97607618149811 15.999 > 93 95 O 0.21318751477276 0.92396796167471 0.97607618149811 15.999 > 93 96 O 0.71318751477276 0.92396796167471 0.97607618149811 15.999 > 93 97 O 0.28681248522724 0.17396796167471 0.52392381850189 15.999 > 97 98 O 0.78681248522724 0.17396796167471 0.52392381850189 15.999 > 97 99 O 0.28681248522724 0.67396796167471 0.52392381850189 15.999 > 97 100 O 0.78681248522724 0.67396796167471 0.52392381850189 15.999 > 97 101 O 0.33369872290521 0.22339526602476 0.79307120050840 15.999 > 101 102 O 0.83369872290521 0.22339526602476 0.79307120050840 15.999 > 101 103 O 0.33369872290521 0.72339526602476 0.79307120050840 15.999 > 101 104 O 0.83369872290521 0.72339526602476 0.79307120050840 15.999 > 101 105 O 0.34146041776990 0.06972242152754 0.73909958282744 15.999 > 105 106 O 0.84146041776990 0.06972242152754 0.73909958282744 15.999 > 105 107 O 0.34146041776990 0.56972242152754 0.73909958282744 15.999 > 105 108 O 0.84146041776990 0.56972242152754 0.73909958282744 15.999 > 105 109 O 0.34243646084730 0.06992817564171 0.32239131550681 15.999 > 109 110 O 0.84243646084730 0.06992817564171 0.32239131550681 15.999 > 109 111 O 0.34243646084730 0.56992817564171 0.32239131550681 15.999 > 109 112 O 0.84243646084730 0.56992817564171 0.32239131550681 15.999 > 109 113 O 0.36310076445808 0.30606103002584 0.56617415753131 15.999 > 113 114 O 0.86310076445808 0.30606103002584 0.56617415753131 15.999 > 113 115 O 0.36310076445808 0.80606103002584 0.56617415753131 15.999 > 113 116 O 0.86310076445808 0.80606103002584 0.56617415753131 15.999 > 113 117 O 0.37435606959696 0.04383026297241 0.99204369233623 15.999 > 117 118 O 0.87435606959696 0.04383026297241 0.99204369233623 15.999 > 117 119 O 0.37435606959696 0.54383026297241 0.99204369233623 15.999 > 117 120 O 0.87435606959696 0.54383026297241 0.99204369233623 15.999 > 117 121 O 0.37564393040304 0.45616973702759 0.49204369233623 15.999 > 121 122 O 0.87564393040304 0.45616973702759 0.49204369233623 15.999 > 121 123 O 0.37564393040304 0.95616973702759 0.49204369233623 15.999 > 121 124 O 0.87564393040304 0.95616973702759 0.49204369233623 15.999 > 121 125 O 0.38689923554192 0.19393896997416 0.06617415753131 15.999 > 125 126 O 0.88689923554192 0.19393896997416 0.06617415753131 15.999 > 125 127 O 0.38689923554192 0.69393896997416 0.06617415753131 15.999 > 125 128 O 0.88689923554192 0.69393896997416 0.06617415753131 15.999 > 125 129 O 0.40756353915270 0.43007182435829 0.82239131550681 15.999 > 129 130 O 0.90756353915270 0.43007182435829 0.82239131550681 15.999 > 129 131 O 0.40756353915270 0.93007182435829 0.82239131550681 15.999 > 129 132 O 0.90756353915270 0.93007182435829 0.82239131550681 15.999 > 129 133 O 0.40853958223010 0.43027757847246 0.23909958282744 15.999 > 133 134 O 0.90853958223010 0.43027757847246 0.23909958282744 15.999 > 133 135 O 0.40853958223010 0.93027757847246 0.23909958282744 15.999 > 133 136 O 0.90853958223010 0.93027757847246 0.23909958282744 15.999 > 133 137 O 0.41630127709479 0.27660473397524 0.29307120050840 15.999 > 137 138 O 0.91630127709479 0.27660473397524 0.29307120050840 15.999 > 137 139 O 0.41630127709479 0.77660473397524 0.29307120050840 15.999 > 137 140 O 0.91630127709479 0.77660473397524 0.29307120050840 15.999 > 137 141 O 0.46318751477276 0.32603203832529 0.02392381850189 15.999 > 141 142 O 0.96318751477276 0.32603203832529 0.02392381850189 15.999 > 141 143 O 0.46318751477276 0.82603203832529 0.02392381850189 15.999 > 141 144 O 0.96318751477276 0.82603203832529 0.02392381850189 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1524647 0.0000000 0.0000000 0.0000000 4.1033119 0.0000000 0.0000000 0.0000000 4.1566730 -------------------------- Born effective charges -------------------------- 1 Sm 3.7681575 -0.0514351 -0.0524326 -0.0007152 3.8449145 0.1255147 -0.2492839 -0.0201165 3.8877938 2 Sm 4.3894277 0.0299461 0.1205480 -0.1121445 4.1147628 0.1888918 0.3090662 0.2425125 3.9755055 3 Sm 4.3894277 0.0299461 -0.1205480 -0.1121445 4.1147628 -0.1888918 -0.3090662 -0.2425125 3.9755055 4 Sm 3.7681575 -0.0514351 0.0524326 -0.0007152 3.8449145 -0.1255147 0.2492839 0.0201165 3.8877938 5 Sm 3.7681575 0.0514351 0.0524326 0.0007152 3.8449145 0.1255147 0.2492839 -0.0201165 3.8877938 6 Sm 4.3894277 -0.0299461 -0.1205480 0.1121445 4.1147628 0.1888918 -0.3090662 0.2425125 3.9755055 7 Sm 4.3894277 -0.0299461 0.1205480 0.1121445 4.1147628 -0.1888918 0.3090662 -0.2425125 3.9755055 8 Sm 3.7681575 0.0514351 -0.0524326 0.0007152 3.8449145 -0.1255147 -0.2492839 0.0201165 3.8877938 9 Te 5.1220310 0.1196470 0.1676336 0.0723117 4.8656415 0.0074014 0.0428763 0.2045890 4.9658543 10 Te 5.1220310 0.1196470 -0.1676336 0.0723117 4.8656415 -0.0074014 -0.0428763 -0.2045890 4.9658543 11 Te 5.1220310 -0.1196470 -0.1676336 -0.0723117 4.8656415 0.0074014 -0.0428763 0.2045890 4.9658543 12 Te 5.1220310 -0.1196470 0.1676336 -0.0723117 4.8656415 -0.0074014 0.0428763 -0.2045890 4.9658543 13 O -2.3022340 0.0889750 -0.5112419 0.0679971 -2.6382658 -0.3207901 -0.5577700 -0.2694587 -1.5438772 14 O -2.0818328 -0.6925082 0.4012667 -0.7360396 -1.9245883 0.0472352 0.5848326 0.0961582 -2.5077250 15 O -1.7902083 0.5590696 0.4007329 0.6586238 -1.9283020 0.0615630 0.4608440 0.0503415 -2.4065538 16 O -2.3413481 -0.5966293 0.4292482 -0.5430206 -1.8545300 0.4086181 0.1995947 0.3631974 -2.3358987 17 O -2.4327173 0.5145822 -0.0923174 0.5409325 -2.2447977 0.1246705 -0.1175989 0.2313984 -1.9763931 18 O -2.3312756 -0.1284575 0.1084021 -0.2083128 -2.2348350 -0.1988642 0.0647596 -0.1636582 -2.0587058 19 O -2.3312756 -0.1284575 -0.1084021 -0.2083128 -2.2348350 0.1988642 -0.0647596 0.1636582 -2.0587058 20 O -2.4327173 0.5145822 0.0923174 0.5409325 -2.2447977 -0.1246705 0.1175989 -0.2313984 -1.9763931 21 O -2.3413481 -0.5966293 -0.4292482 -0.5430206 -1.8545300 -0.4086181 -0.1995947 -0.3631974 -2.3358987 22 O -1.7902083 0.5590696 -0.4007329 0.6586238 -1.9283020 -0.0615630 -0.4608440 -0.0503415 -2.4065538 23 O -2.0818328 -0.6925082 -0.4012667 -0.7360396 -1.9245883 -0.0472352 -0.5848326 -0.0961582 -2.5077250 24 O -2.3022340 0.0889750 0.5112419 0.0679971 -2.6382658 0.3207901 0.5577700 0.2694587 -1.5438772 25 O -2.3022340 -0.0889750 0.5112419 -0.0679971 -2.6382658 -0.3207901 0.5577700 -0.2694587 -1.5438772 26 O -2.0818328 0.6925082 -0.4012667 0.7360396 -1.9245883 0.0472352 -0.5848326 0.0961582 -2.5077250 27 O -1.7902083 -0.5590696 -0.4007329 -0.6586238 -1.9283020 0.0615630 -0.4608440 0.0503415 -2.4065538 28 O -2.3413481 0.5966293 -0.4292482 0.5430206 -1.8545300 0.4086181 -0.1995947 0.3631974 -2.3358987 29 O -2.4327173 -0.5145822 0.0923174 -0.5409325 -2.2447977 0.1246705 0.1175989 0.2313984 -1.9763931 30 O -2.3312756 0.1284575 -0.1084021 0.2083128 -2.2348350 -0.1988642 -0.0647596 -0.1636582 -2.0587058 31 O -2.3312756 0.1284575 0.1084021 0.2083128 -2.2348350 0.1988642 0.0647596 0.1636582 -2.0587058 32 O -2.4327173 -0.5145822 -0.0923174 -0.5409325 -2.2447977 -0.1246705 -0.1175989 -0.2313984 -1.9763931 33 O -2.3413481 0.5966293 0.4292482 0.5430206 -1.8545300 -0.4086181 0.1995947 -0.3631974 -2.3358987 34 O -1.7902083 -0.5590696 0.4007329 -0.6586238 -1.9283020 -0.0615630 0.4608440 -0.0503415 -2.4065538 35 O -2.0818328 0.6925082 0.4012667 0.7360396 -1.9245883 -0.0472352 0.5848326 -0.0961582 -2.5077250 36 O -2.3022340 -0.0889750 -0.5112419 -0.0679971 -2.6382658 0.3207901 -0.5577700 0.2694587 -1.5438772 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 5 5 ] 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: 0.52, Number of G-points: 291, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 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 2.130 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.332 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.453 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 0.000 0.000) 0.000 5.600 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.051 ( 0.000 0.000 0.000) 0.000 6.250 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.360 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 0.000) 0.000 7.688 ( 0.000 0.000 0.000) 0.000 7.780 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.558 ( 0.000 0.000 0.000) 0.000 8.952 ( 0.000 0.000 0.000) 0.000 8.998 ( 0.000 0.000 0.000) 0.000 9.353 ( 0.000 0.000 0.000) 0.000 9.401 ( 0.000 0.000 0.000) 0.000 9.556 ( 0.000 0.000 0.000) 0.000 9.652 ( 0.000 0.000 0.000) 0.000 9.738 ( 0.000 0.000 0.000) 0.000 9.833 ( 0.000 0.000 0.000) 0.000 10.015 ( 0.000 0.000 0.000) 0.000 10.151 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.559 ( 0.000 0.000 0.000) 0.000 10.969 ( 0.000 0.000 0.000) 0.000 11.124 ( 0.000 0.000 0.000) 0.000 11.944 ( 0.000 0.000 0.000) 0.000 11.977 ( 0.000 0.000 0.000) 0.000 12.054 ( 0.000 0.000 0.000) 0.000 12.102 ( 0.000 0.000 0.000) 0.000 12.194 ( 0.000 0.000 0.000) 0.000 13.039 ( 0.000 0.000 0.000) 0.000 13.060 ( 0.000 0.000 0.000) 0.000 13.403 ( 0.000 0.000 0.000) 0.000 13.683 ( 0.000 0.000 0.000) 0.000 14.019 ( 0.000 0.000 0.000) 0.000 14.068 ( 0.000 0.000 0.000) 0.000 14.465 ( 0.000 0.000 0.000) 0.000 14.486 ( 0.000 0.000 0.000) 0.000 14.869 ( 0.000 0.000 0.000) 0.000 15.004 ( 0.000 0.000 0.000) 0.000 15.343 ( 0.000 0.000 0.000) 0.000 15.528 ( 0.000 0.000 0.000) 0.000 16.016 ( 0.000 0.000 0.000) 0.000 16.112 ( 0.000 0.000 0.000) 0.000 16.312 ( 0.000 0.000 0.000) 0.000 16.475 ( 0.000 0.000 0.000) 0.000 16.613 ( 0.000 0.000 0.000) 0.000 17.165 ( 0.000 0.000 0.000) 0.000 17.258 ( 0.000 0.000 0.000) 0.000 17.324 ( 0.000 0.000 0.000) 0.000 17.793 ( 0.000 0.000 0.000) 0.000 17.903 ( 0.000 0.000 0.000) 0.000 18.145 ( 0.000 0.000 0.000) 0.000 18.457 ( 0.000 0.000 0.000) 0.000 18.534 ( 0.000 0.000 0.000) 0.000 18.697 ( 0.000 0.000 0.000) 0.000 18.776 ( 0.000 0.000 0.000) 0.000 19.081 ( 0.000 0.000 0.000) 0.000 19.109 ( 0.000 0.000 0.000) 0.000 19.543 ( 0.000 0.000 0.000) 0.000 19.880 ( 0.000 0.000 0.000) 0.000 19.914 ( 0.000 0.000 0.000) 0.000 20.028 ( 0.000 0.000 0.000) 0.000 20.476 ( 0.000 0.000 0.000) 0.000 20.832 ( 0.000 0.000 0.000) 0.000 21.141 ( 0.000 0.000 0.000) 0.000 21.295 ( 0.000 0.000 0.000) 0.000 21.444 ( 0.000 0.000 0.000) 0.000 22.033 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 28.994 0.000 0.000) 28.994 0.658 ( 31.034 0.000 0.000) 31.034 1.161 ( 54.450 0.000 0.000) 54.450 2.149 ( 1.682 0.000 0.000) 1.682 2.274 ( 7.387 0.000 0.000) 7.387 2.491 ( -3.268 0.000 0.000) 3.268 2.644 ( 4.756 0.000 0.000) 4.756 2.728 ( 5.830 0.000 0.000) 5.830 2.949 ( 1.016 0.000 0.000) 1.016 3.026 ( -0.804 0.000 0.000) 0.804 3.096 ( -6.038 0.000 0.000) 6.038 3.218 ( -0.112 0.000 0.000) 0.112 3.258 ( -0.366 0.000 0.000) 0.366 3.371 ( -0.128 0.000 0.000) 0.128 3.468 ( -1.304 0.000 0.000) 1.304 3.601 ( -7.625 0.000 0.000) 7.625 3.615 ( -2.784 0.000 0.000) 2.784 3.734 ( -2.984 0.000 0.000) 2.984 3.876 ( -2.240 0.000 0.000) 2.240 4.104 ( -5.559 0.000 0.000) 5.559 4.111 ( -2.120 0.000 0.000) 2.120 4.348 ( 1.674 0.000 0.000) 1.674 4.456 ( -7.517 0.000 0.000) 7.517 4.541 ( 0.251 0.000 0.000) 0.251 4.560 ( 4.278 0.000 0.000) 4.278 4.611 ( -3.677 0.000 0.000) 3.677 4.927 ( 2.006 0.000 0.000) 2.006 5.195 ( -3.898 0.000 0.000) 3.898 5.238 ( -6.091 0.000 0.000) 6.091 5.243 ( -0.817 0.000 0.000) 0.817 5.410 ( -0.536 0.000 0.000) 0.536 5.545 ( 4.223 0.000 0.000) 4.223 5.562 ( 4.155 0.000 0.000) 4.155 5.648 ( 2.545 0.000 0.000) 2.545 5.671 ( 0.906 0.000 0.000) 0.906 5.923 ( 0.388 0.000 0.000) 0.388 5.962 ( 2.785 0.000 0.000) 2.785 5.990 ( -0.550 0.000 0.000) 0.550 6.080 ( 1.094 0.000 0.000) 1.094 6.618 ( -5.555 0.000 0.000) 5.555 7.131 ( -2.573 0.000 0.000) 2.573 7.330 ( 4.354 0.000 0.000) 4.354 7.370 ( 0.921 0.000 0.000) 0.921 7.474 ( -4.390 0.000 0.000) 4.390 7.661 ( -5.686 0.000 0.000) 5.686 7.688 ( 0.277 0.000 0.000) 0.277 7.878 ( 1.712 0.000 0.000) 1.712 8.128 ( 6.963 0.000 0.000) 6.963 8.454 ( -5.617 0.000 0.000) 5.617 8.506 ( -3.781 0.000 0.000) 3.781 8.945 ( -0.859 0.000 0.000) 0.859 8.990 ( -1.767 0.000 0.000) 1.767 9.403 ( 1.552 0.000 0.000) 1.552 9.403 ( 2.112 0.000 0.000) 2.112 9.570 ( -3.327 0.000 0.000) 3.327 9.582 ( -5.544 0.000 0.000) 5.544 9.849 ( 6.185 0.000 0.000) 6.185 9.913 ( 5.713 0.000 0.000) 5.713 9.997 ( 0.106 0.000 0.000) 0.106 10.255 ( 1.426 0.000 0.000) 1.426 10.498 ( 9.872 0.000 0.000) 9.872 10.629 ( 5.967 0.000 0.000) 5.967 11.169 ( 4.024 0.000 0.000) 4.024 11.460 ( 1.853 0.000 0.000) 1.853 11.955 ( 1.301 0.000 0.000) 1.301 11.996 ( 2.028 0.000 0.000) 2.028 12.102 ( 4.206 0.000 0.000) 4.206 12.207 ( 1.505 0.000 0.000) 1.505 12.421 ( -0.791 0.000 0.000) 0.791 13.027 ( -3.184 0.000 0.000) 3.184 13.376 ( -2.032 0.000 0.000) 2.032 13.609 ( -2.624 0.000 0.000) 2.624 13.724 ( 3.441 0.000 0.000) 3.441 13.993 ( -2.755 0.000 0.000) 2.755 14.058 ( -0.999 0.000 0.000) 0.999 14.411 ( -4.799 0.000 0.000) 4.799 14.779 ( -7.793 0.000 0.000) 7.793 14.990 ( -1.037 0.000 0.000) 1.037 15.064 ( -8.032 0.000 0.000) 8.032 15.523 ( 10.205 0.000 0.000) 10.205 15.923 ( 0.975 0.000 0.000) 0.975 16.024 ( -8.940 0.000 0.000) 8.940 16.093 ( -2.189 0.000 0.000) 2.189 16.472 ( 10.686 0.000 0.000) 10.686 16.621 ( 1.499 0.000 0.000) 1.499 17.103 ( -2.098 0.000 0.000) 2.098 17.120 ( 0.150 0.000 0.000) 0.150 17.284 ( -0.181 0.000 0.000) 0.181 17.331 ( -0.134 0.000 0.000) 0.134 17.844 ( 3.515 0.000 0.000) 3.515 17.963 ( 5.301 0.000 0.000) 5.301 18.227 ( 6.945 0.000 0.000) 6.945 18.440 ( -1.661 0.000 0.000) 1.661 18.519 ( -1.140 0.000 0.000) 1.140 18.773 ( -2.412 0.000 0.000) 2.412 19.071 ( -0.563 0.000 0.000) 0.563 19.098 ( -0.950 0.000 0.000) 0.950 19.536 ( 1.922 0.000 0.000) 1.922 19.804 ( -10.105 0.000 0.000) 10.105 19.921 ( 4.010 0.000 0.000) 4.010 20.119 ( 7.061 0.000 0.000) 7.061 20.464 ( 1.069 0.000 0.000) 1.069 20.615 ( -3.653 0.000 0.000) 3.653 21.063 ( -3.946 0.000 0.000) 3.946 21.124 ( -1.384 0.000 0.000) 1.384 21.315 ( 1.409 0.000 0.000) 1.409 21.456 ( 1.004 0.000 0.000) 1.004 22.134 ( -5.869 0.000 0.000) 5.869 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 26.084 0.000 0.000) 26.084 1.278 ( 28.596 0.000 0.000) 28.596 2.180 ( 32.348 0.000 0.000) 32.348 2.193 ( 3.527 0.000 0.000) 3.527 2.386 ( 1.443 0.000 0.000) 1.443 2.451 ( 8.566 0.000 0.000) 8.566 2.721 ( 2.125 0.000 0.000) 2.125 2.861 ( 4.713 0.000 0.000) 4.713 2.895 ( -7.499 0.000 0.000) 7.499 2.989 ( 2.228 0.000 0.000) 2.228 3.056 ( -1.064 0.000 0.000) 1.064 3.207 ( -0.814 0.000 0.000) 0.814 3.227 ( -3.664 0.000 0.000) 3.664 3.340 ( -5.038 0.000 0.000) 5.038 3.389 ( -9.655 0.000 0.000) 9.655 3.406 ( -3.337 0.000 0.000) 3.337 3.608 ( 4.079 0.000 0.000) 4.079 3.659 ( -4.376 0.000 0.000) 4.376 3.835 ( -1.765 0.000 0.000) 1.765 3.957 ( -7.816 0.000 0.000) 7.816 4.060 ( -2.429 0.000 0.000) 2.429 4.311 ( -4.940 0.000 0.000) 4.940 4.376 ( 0.242 0.000 0.000) 0.242 4.508 ( -5.067 0.000 0.000) 5.067 4.537 ( -0.820 0.000 0.000) 0.820 4.673 ( 5.945 0.000 0.000) 5.945 4.925 ( -1.934 0.000 0.000) 1.934 5.133 ( -3.992 0.000 0.000) 3.992 5.136 ( -1.863 0.000 0.000) 1.863 5.224 ( -0.460 0.000 0.000) 0.460 5.406 ( -0.587 0.000 0.000) 0.587 5.543 ( -2.580 0.000 0.000) 2.580 5.649 ( 0.449 0.000 0.000) 0.449 5.681 ( 3.918 0.000 0.000) 3.918 5.736 ( 3.311 0.000 0.000) 3.311 5.934 ( 0.665 0.000 0.000) 0.665 6.018 ( 2.824 0.000 0.000) 2.824 6.050 ( 5.425 0.000 0.000) 5.425 6.087 ( 0.105 0.000 0.000) 0.105 6.461 ( -9.044 0.000 0.000) 9.044 7.130 ( 2.331 0.000 0.000) 2.331 7.336 ( -5.036 0.000 0.000) 5.036 7.392 ( 1.736 0.000 0.000) 1.736 7.428 ( 2.530 0.000 0.000) 2.530 7.586 ( -2.888 0.000 0.000) 2.888 7.701 ( 0.559 0.000 0.000) 0.559 7.906 ( 0.859 0.000 0.000) 0.859 8.200 ( -0.454 0.000 0.000) 0.454 8.317 ( -6.837 0.000 0.000) 6.837 8.446 ( -1.846 0.000 0.000) 1.846 8.911 ( -5.196 0.000 0.000) 5.196 8.912 ( -2.319 0.000 0.000) 2.319 9.400 ( 0.248 0.000 0.000) 0.248 9.449 ( -0.174 0.000 0.000) 0.174 9.485 ( -3.609 0.000 0.000) 3.609 9.562 ( 2.524 0.000 0.000) 2.524 9.942 ( 3.281 0.000 0.000) 3.281 10.033 ( 5.337 0.000 0.000) 5.337 10.069 ( 6.018 0.000 0.000) 6.018 10.291 ( 1.813 0.000 0.000) 1.813 10.714 ( 9.774 0.000 0.000) 9.774 10.767 ( 6.570 0.000 0.000) 6.570 11.271 ( 5.248 0.000 0.000) 5.248 11.507 ( 2.187 0.000 0.000) 2.187 12.009 ( 3.859 0.000 0.000) 3.859 12.074 ( 5.979 0.000 0.000) 5.979 12.190 ( 3.657 0.000 0.000) 3.657 12.274 ( 4.712 0.000 0.000) 4.712 12.403 ( -0.472 0.000 0.000) 0.472 12.931 ( -6.007 0.000 0.000) 6.007 13.343 ( -0.752 0.000 0.000) 0.752 13.536 ( -4.099 0.000 0.000) 4.099 13.802 ( 3.582 0.000 0.000) 3.582 13.896 ( -6.484 0.000 0.000) 6.484 14.021 ( -2.745 0.000 0.000) 2.745 14.293 ( -5.967 0.000 0.000) 5.967 14.617 ( -5.875 0.000 0.000) 5.875 14.917 ( -6.516 0.000 0.000) 6.516 14.973 ( -0.363 0.000 0.000) 0.363 15.686 ( 0.153 0.000 0.000) 0.153 15.766 ( -5.672 0.000 0.000) 5.672 16.029 ( -3.341 0.000 0.000) 3.341 16.049 ( 6.357 0.000 0.000) 6.357 16.683 ( 3.751 0.000 0.000) 3.751 16.719 ( 12.879 0.000 0.000) 12.879 17.099 ( -0.261 0.000 0.000) 0.261 17.123 ( 0.277 0.000 0.000) 0.277 17.266 ( 0.561 0.000 0.000) 0.561 17.360 ( 3.042 0.000 0.000) 3.042 17.904 ( 1.839 0.000 0.000) 1.839 18.080 ( 5.333 0.000 0.000) 5.333 18.367 ( 0.881 0.000 0.000) 0.881 18.405 ( 3.004 0.000 0.000) 3.004 18.495 ( -1.389 0.000 0.000) 1.389 18.634 ( -9.412 0.000 0.000) 9.412 19.076 ( -1.225 0.000 0.000) 1.225 19.079 ( 1.330 0.000 0.000) 1.330 19.527 ( -15.631 0.000 0.000) 15.631 19.660 ( 8.776 0.000 0.000) 8.776 20.051 ( 8.423 0.000 0.000) 8.423 20.267 ( 6.707 0.000 0.000) 6.707 20.471 ( -1.364 0.000 0.000) 1.364 20.539 ( -2.739 0.000 0.000) 2.739 20.946 ( -7.081 0.000 0.000) 7.081 21.098 ( -0.746 0.000 0.000) 0.746 21.329 ( -0.321 0.000 0.000) 0.321 21.476 ( 0.789 0.000 0.000) 0.789 21.977 ( -8.643 0.000 0.000) 8.643 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 17.285 0.000 0.000) 17.285 1.835 ( 24.970 0.000 0.000) 24.970 2.034 ( -13.391 0.000 0.000) 13.391 2.303 ( 5.803 0.000 0.000) 5.803 2.567 ( 1.183 0.000 0.000) 1.183 2.757 ( -5.287 0.000 0.000) 5.287 2.763 ( 2.566 0.000 0.000) 2.566 2.798 ( 1.463 0.000 0.000) 1.463 2.837 ( -13.078 0.000 0.000) 13.078 2.917 ( 1.604 0.000 0.000) 1.604 3.039 ( -4.317 0.000 0.000) 4.317 3.185 ( -3.215 0.000 0.000) 3.215 3.205 ( 0.300 0.000 0.000) 0.300 3.309 ( 1.105 0.000 0.000) 1.105 3.331 ( 3.614 0.000 0.000) 3.614 3.387 ( 12.469 0.000 0.000) 12.469 3.544 ( -5.864 0.000 0.000) 5.864 3.696 ( -3.245 0.000 0.000) 3.245 3.813 ( 3.753 0.000 0.000) 3.753 3.872 ( 3.994 0.000 0.000) 3.994 4.037 ( 0.177 0.000 0.000) 0.177 4.269 ( 0.209 0.000 0.000) 0.209 4.346 ( -2.018 0.000 0.000) 2.018 4.437 ( -1.514 0.000 0.000) 1.514 4.499 ( -3.181 0.000 0.000) 3.181 4.803 ( 6.494 0.000 0.000) 6.494 4.862 ( -3.913 0.000 0.000) 3.913 5.072 ( -1.956 0.000 0.000) 1.956 5.095 ( -2.187 0.000 0.000) 2.187 5.252 ( 3.047 0.000 0.000) 3.047 5.354 ( -5.768 0.000 0.000) 5.768 5.490 ( -2.376 0.000 0.000) 2.376 5.594 ( -2.846 0.000 0.000) 2.846 5.749 ( -2.262 0.000 0.000) 2.262 5.799 ( 6.003 0.000 0.000) 6.003 5.963 ( 2.205 0.000 0.000) 2.205 6.053 ( 0.246 0.000 0.000) 0.246 6.128 ( 3.747 0.000 0.000) 3.747 6.157 ( 3.914 0.000 0.000) 3.914 6.270 ( -8.649 0.000 0.000) 8.649 7.206 ( 4.213 0.000 0.000) 4.213 7.264 ( -1.630 0.000 0.000) 1.630 7.408 ( -0.034 0.000 0.000) 0.034 7.489 ( 0.093 0.000 0.000) 0.093 7.530 ( 0.395 0.000 0.000) 0.395 7.696 ( -0.943 0.000 0.000) 0.943 7.914 ( 0.022 0.000 0.000) 0.022 8.136 ( -4.912 0.000 0.000) 4.912 8.206 ( -2.918 0.000 0.000) 2.918 8.401 ( -3.194 0.000 0.000) 3.194 8.812 ( -3.683 0.000 0.000) 3.683 8.853 ( -3.080 0.000 0.000) 3.080 9.413 ( -1.078 0.000 0.000) 1.078 9.416 ( -2.116 0.000 0.000) 2.116 9.448 ( 2.129 0.000 0.000) 2.129 9.622 ( 1.874 0.000 0.000) 1.874 10.013 ( 3.726 0.000 0.000) 3.726 10.119 ( 2.692 0.000 0.000) 2.692 10.193 ( 5.303 0.000 0.000) 5.303 10.321 ( 0.874 0.000 0.000) 0.874 10.873 ( 5.387 0.000 0.000) 5.387 10.882 ( 4.295 0.000 0.000) 4.295 11.371 ( 4.285 0.000 0.000) 4.285 11.533 ( 0.024 0.000 0.000) 0.024 12.100 ( 4.601 0.000 0.000) 4.601 12.244 ( 9.633 0.000 0.000) 9.633 12.275 ( 4.699 0.000 0.000) 4.699 12.317 ( -0.597 0.000 0.000) 0.597 12.449 ( 4.350 0.000 0.000) 4.350 12.785 ( -7.961 0.000 0.000) 7.961 13.349 ( 1.080 0.000 0.000) 1.080 13.454 ( -3.576 0.000 0.000) 3.576 13.762 ( -4.851 0.000 0.000) 4.851 13.865 ( 2.588 0.000 0.000) 2.588 13.942 ( -4.821 0.000 0.000) 4.821 14.173 ( -5.790 0.000 0.000) 5.790 14.570 ( 0.934 0.000 0.000) 0.934 14.788 ( -5.767 0.000 0.000) 5.767 14.982 ( 1.467 0.000 0.000) 1.467 15.452 ( -13.022 0.000 0.000) 13.022 15.855 ( 5.001 0.000 0.000) 5.001 15.975 ( -1.674 0.000 0.000) 1.674 16.208 ( 8.812 0.000 0.000) 8.812 16.728 ( -0.913 0.000 0.000) 0.913 16.985 ( 11.725 0.000 0.000) 11.725 17.049 ( -2.498 0.000 0.000) 2.498 17.136 ( 1.295 0.000 0.000) 1.295 17.344 ( 4.778 0.000 0.000) 4.778 17.454 ( 5.998 0.000 0.000) 5.998 17.896 ( -3.206 0.000 0.000) 3.206 18.188 ( 5.441 0.000 0.000) 5.441 18.296 ( -4.024 0.000 0.000) 4.024 18.391 ( -7.484 0.000 0.000) 7.484 18.515 ( 3.922 0.000 0.000) 3.922 18.538 ( 0.868 0.000 0.000) 0.868 19.005 ( -8.398 0.000 0.000) 8.398 19.114 ( 1.783 0.000 0.000) 1.783 19.234 ( -9.152 0.000 0.000) 9.152 19.850 ( 9.179 0.000 0.000) 9.179 20.247 ( 9.454 0.000 0.000) 9.454 20.388 ( -6.004 0.000 0.000) 6.004 20.391 ( 5.403 0.000 0.000) 5.403 20.513 ( -0.744 0.000 0.000) 0.744 20.782 ( -8.292 0.000 0.000) 8.292 21.106 ( 1.719 0.000 0.000) 1.719 21.301 ( -2.242 0.000 0.000) 2.242 21.491 ( 0.921 0.000 0.000) 0.921 21.796 ( -8.537 0.000 0.000) 8.537 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 0.529 0.000 0.000) 0.529 1.835 ( -4.110 0.000 0.000) 4.110 2.294 ( 18.246 0.000 0.000) 18.246 2.439 ( 5.053 0.000 0.000) 5.053 2.551 ( -0.550 0.000 0.000) 0.550 2.622 ( -7.094 0.000 0.000) 7.094 2.643 ( -0.840 0.000 0.000) 0.840 2.713 ( -5.340 0.000 0.000) 5.340 2.829 ( -1.786 0.000 0.000) 1.786 2.865 ( -8.466 0.000 0.000) 8.466 2.962 ( 4.634 0.000 0.000) 4.634 3.086 ( -5.987 0.000 0.000) 5.987 3.201 ( 1.860 0.000 0.000) 1.860 3.263 ( -2.910 0.000 0.000) 2.910 3.441 ( 3.573 0.000 0.000) 3.573 3.493 ( 3.165 0.000 0.000) 3.165 3.519 ( -4.352 0.000 0.000) 4.352 3.595 ( -4.151 0.000 0.000) 4.151 3.933 ( 6.636 0.000 0.000) 6.636 4.026 ( -2.171 0.000 0.000) 2.171 4.166 ( 14.970 0.000 0.000) 14.970 4.286 ( 0.434 0.000 0.000) 0.434 4.342 ( 0.699 0.000 0.000) 0.699 4.402 ( -5.567 0.000 0.000) 5.567 4.480 ( 9.404 0.000 0.000) 9.404 4.743 ( -9.497 0.000 0.000) 9.497 4.940 ( 6.780 0.000 0.000) 6.780 5.047 ( -2.518 0.000 0.000) 2.518 5.053 ( 0.298 0.000 0.000) 0.298 5.152 ( -10.596 0.000 0.000) 10.596 5.341 ( 4.741 0.000 0.000) 4.741 5.432 ( -3.591 0.000 0.000) 3.591 5.594 ( 2.466 0.000 0.000) 2.466 5.670 ( -4.399 0.000 0.000) 4.399 5.926 ( 6.246 0.000 0.000) 6.246 6.006 ( 1.039 0.000 0.000) 1.039 6.050 ( -0.437 0.000 0.000) 0.437 6.089 ( -6.663 0.000 0.000) 6.663 6.198 ( 2.473 0.000 0.000) 2.473 6.220 ( 0.488 0.000 0.000) 0.488 7.258 ( 0.589 0.000 0.000) 0.589 7.264 ( 0.799 0.000 0.000) 0.799 7.407 ( 0.408 0.000 0.000) 0.408 7.434 ( -2.390 0.000 0.000) 2.390 7.604 ( 3.847 0.000 0.000) 3.847 7.666 ( -2.096 0.000 0.000) 2.096 7.928 ( 2.292 0.000 0.000) 2.292 8.019 ( -5.796 0.000 0.000) 5.796 8.215 ( 3.369 0.000 0.000) 3.369 8.311 ( -5.083 0.000 0.000) 5.083 8.771 ( -0.261 0.000 0.000) 0.261 8.795 ( -2.289 0.000 0.000) 2.289 9.383 ( -0.848 0.000 0.000) 0.848 9.384 ( -0.928 0.000 0.000) 0.928 9.531 ( 4.683 0.000 0.000) 4.683 9.613 ( -2.652 0.000 0.000) 2.652 10.091 ( 3.472 0.000 0.000) 3.472 10.139 ( -0.792 0.000 0.000) 0.792 10.280 ( 3.100 0.000 0.000) 3.100 10.322 ( -0.920 0.000 0.000) 0.920 10.942 ( 1.486 0.000 0.000) 1.486 10.942 ( 1.522 0.000 0.000) 1.522 11.449 ( 3.294 0.000 0.000) 3.294 11.507 ( -2.234 0.000 0.000) 2.234 12.190 ( 3.950 0.000 0.000) 3.950 12.262 ( -2.967 0.000 0.000) 2.967 12.419 ( 7.218 0.000 0.000) 7.218 12.424 ( 6.473 0.000 0.000) 6.473 12.508 ( 0.726 0.000 0.000) 0.726 12.609 ( -8.590 0.000 0.000) 8.590 13.371 ( 0.850 0.000 0.000) 0.850 13.396 ( -1.916 0.000 0.000) 1.916 13.738 ( 2.530 0.000 0.000) 2.530 13.831 ( -5.510 0.000 0.000) 5.510 13.931 ( 4.316 0.000 0.000) 4.316 14.046 ( -6.326 0.000 0.000) 6.326 14.620 ( 3.089 0.000 0.000) 3.089 14.689 ( -3.807 0.000 0.000) 3.807 15.048 ( 5.287 0.000 0.000) 5.287 15.209 ( -10.070 0.000 0.000) 10.070 15.928 ( 2.116 0.000 0.000) 2.116 15.953 ( -0.740 0.000 0.000) 0.740 16.409 ( 10.328 0.000 0.000) 10.328 16.616 ( -8.895 0.000 0.000) 8.895 17.052 ( 2.125 0.000 0.000) 2.125 17.091 ( -0.710 0.000 0.000) 0.710 17.255 ( 8.713 0.000 0.000) 8.713 17.379 ( -2.307 0.000 0.000) 2.307 17.604 ( 8.142 0.000 0.000) 8.142 17.774 ( -7.791 0.000 0.000) 7.791 18.232 ( -1.693 0.000 0.000) 1.693 18.237 ( -1.797 0.000 0.000) 1.797 18.387 ( 8.528 0.000 0.000) 8.528 18.537 ( -2.682 0.000 0.000) 2.682 18.591 ( 3.874 0.000 0.000) 3.874 18.745 ( -12.451 0.000 0.000) 12.451 19.145 ( 1.070 0.000 0.000) 1.070 19.161 ( -0.865 0.000 0.000) 0.865 20.042 ( 9.429 0.000 0.000) 9.429 20.234 ( -8.710 0.000 0.000) 8.710 20.407 ( 5.726 0.000 0.000) 5.726 20.486 ( -2.199 0.000 0.000) 2.199 20.499 ( 5.247 0.000 0.000) 5.247 20.622 ( -6.879 0.000 0.000) 6.879 21.168 ( 3.823 0.000 0.000) 3.823 21.244 ( -3.244 0.000 0.000) 3.244 21.530 ( 3.201 0.000 0.000) 3.201 21.634 ( -6.762 0.000 0.000) 6.762 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 0.000 26.794 0.000) 26.794 0.688 ( 0.000 30.928 0.000) 30.928 1.165 ( 0.000 51.788 0.000) 51.788 1.988 ( 0.000 -12.301 0.000) 12.301 2.274 ( 0.000 7.709 0.000) 7.709 2.366 ( 0.000 -17.498 0.000) 17.498 2.567 ( 0.000 4.078 0.000) 4.078 2.649 ( 0.000 -0.993 0.000) 0.993 2.882 ( 0.000 -5.545 0.000) 5.545 3.066 ( 0.000 5.425 0.000) 5.425 3.183 ( 0.000 -2.261 0.000) 2.261 3.207 ( 0.000 -5.780 0.000) 5.780 3.330 ( 0.000 -1.304 0.000) 1.304 3.402 ( 0.000 5.577 0.000) 5.577 3.410 ( 0.000 2.953 0.000) 2.953 3.545 ( 0.000 -4.749 0.000) 4.749 3.709 ( 0.000 -0.558 0.000) 0.558 3.800 ( 0.000 1.293 0.000) 1.293 3.939 ( 0.000 -10.063 0.000) 10.063 3.966 ( 0.000 7.346 0.000) 7.346 4.215 ( 0.000 -2.104 0.000) 2.104 4.337 ( 0.000 -13.049 0.000) 13.049 4.377 ( 0.000 2.644 0.000) 2.644 4.422 ( 0.000 -4.932 0.000) 4.932 4.733 ( 0.000 1.637 0.000) 1.637 4.859 ( 0.000 8.451 0.000) 8.451 4.980 ( 0.000 7.520 0.000) 7.520 5.071 ( 0.000 -3.599 0.000) 3.599 5.208 ( 0.000 -4.801 0.000) 4.801 5.368 ( 0.000 0.735 0.000) 0.735 5.389 ( 0.000 -0.858 0.000) 0.858 5.490 ( 0.000 -0.909 0.000) 0.909 5.566 ( 0.000 3.106 0.000) 3.106 5.702 ( 0.000 2.344 0.000) 2.344 5.728 ( 0.000 8.809 0.000) 8.809 5.860 ( 0.000 -5.965 0.000) 5.965 5.980 ( 0.000 -2.842 0.000) 2.842 6.024 ( 0.000 0.729 0.000) 0.729 6.216 ( 0.000 -2.578 0.000) 2.578 6.320 ( 0.000 0.791 0.000) 0.791 7.201 ( 0.000 -1.210 0.000) 1.210 7.238 ( 0.000 1.539 0.000) 1.539 7.405 ( 0.000 3.114 0.000) 3.114 7.537 ( 0.000 -2.821 0.000) 2.821 7.668 ( 0.000 -1.330 0.000) 1.330 7.772 ( 0.000 -2.248 0.000) 2.248 7.792 ( 0.000 0.518 0.000) 0.518 8.013 ( 0.000 -0.085 0.000) 0.085 8.371 ( 0.000 -4.554 0.000) 4.554 8.708 ( 0.000 7.109 0.000) 7.109 8.847 ( 0.000 -8.448 0.000) 8.448 8.981 ( 0.000 -1.956 0.000) 1.956 9.405 ( 0.000 0.432 0.000) 0.432 9.497 ( 0.000 1.138 0.000) 1.138 9.527 ( 0.000 -2.405 0.000) 2.405 9.635 ( 0.000 -1.550 0.000) 1.550 9.745 ( 0.000 1.912 0.000) 1.912 9.886 ( 0.000 3.466 0.000) 3.466 10.015 ( 0.000 -0.167 0.000) 0.167 10.105 ( 0.000 -4.080 0.000) 4.080 10.627 ( 0.000 5.486 0.000) 5.486 10.753 ( 0.000 3.491 0.000) 3.491 10.927 ( 0.000 -3.192 0.000) 3.192 11.108 ( 0.000 -2.199 0.000) 2.199 11.946 ( 0.000 0.522 0.000) 0.522 12.072 ( 0.000 0.786 0.000) 0.786 12.104 ( 0.000 0.175 0.000) 0.175 12.169 ( 0.000 -2.056 0.000) 2.056 12.290 ( 0.000 3.949 0.000) 3.949 12.824 ( 0.000 -9.758 0.000) 9.758 13.287 ( 0.000 10.632 0.000) 10.632 13.726 ( 0.000 3.860 0.000) 3.860 13.910 ( 0.000 -6.323 0.000) 6.323 14.040 ( 0.000 -2.654 0.000) 2.654 14.487 ( 0.000 1.670 0.000) 1.670 14.498 ( 0.000 0.914 0.000) 0.914 14.693 ( 0.000 2.870 0.000) 2.870 14.983 ( 0.000 -2.032 0.000) 2.032 15.375 ( 0.000 2.734 0.000) 2.734 15.530 ( 0.000 0.094 0.000) 0.094 15.865 ( 0.000 -1.939 0.000) 1.939 15.931 ( 0.000 -6.246 0.000) 6.246 16.097 ( 0.000 -0.741 0.000) 0.741 16.273 ( 0.000 -3.586 0.000) 3.586 16.555 ( 0.000 5.675 0.000) 5.675 16.695 ( 0.000 0.448 0.000) 0.448 17.143 ( 0.000 -1.670 0.000) 1.670 17.205 ( 0.000 -4.453 0.000) 4.453 17.370 ( 0.000 4.048 0.000) 4.048 17.866 ( 0.000 6.299 0.000) 6.299 17.880 ( 0.000 -9.290 0.000) 9.290 18.288 ( 0.000 3.096 0.000) 3.096 18.462 ( 0.000 3.508 0.000) 3.508 18.700 ( 0.000 0.118 0.000) 0.118 18.775 ( 0.000 -0.081 0.000) 0.081 18.821 ( 0.000 -0.960 0.000) 0.960 19.139 ( 0.000 2.905 0.000) 2.905 19.500 ( 0.000 -3.812 0.000) 3.812 19.695 ( 0.000 -0.314 0.000) 0.314 19.975 ( 0.000 -4.544 0.000) 4.544 20.057 ( 0.000 10.063 0.000) 10.063 20.469 ( 0.000 -0.915 0.000) 0.915 20.844 ( 0.000 1.011 0.000) 1.011 20.930 ( 0.000 -0.861 0.000) 0.861 21.155 ( 0.000 1.238 0.000) 1.238 21.278 ( 0.000 -1.428 0.000) 1.428 21.763 ( 0.000 0.990 0.000) 0.990 21.986 ( 0.000 -3.929 0.000) 3.929 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.11 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 17.502 17.784 0.000) 24.952 0.867 ( 20.339 20.091 0.000) 28.589 1.636 ( 34.138 32.533 0.000) 47.158 2.012 ( 2.502 -11.216 0.000) 11.492 2.370 ( 6.205 3.559 0.000) 7.154 2.425 ( 5.310 -13.720 0.000) 14.712 2.530 ( -2.747 3.951 0.000) 4.812 2.708 ( 5.325 -0.910 0.000) 5.402 2.898 ( 1.168 -5.331 0.000) 5.458 3.040 ( -1.372 2.281 0.000) 2.662 3.106 ( -6.036 -0.985 0.000) 6.116 3.227 ( 1.085 -1.037 0.000) 1.501 3.314 ( -2.512 -4.490 0.000) 5.145 3.383 ( 0.009 8.295 0.000) 8.295 3.438 ( 1.990 1.902 0.000) 2.753 3.489 ( -4.666 -6.151 0.000) 7.721 3.669 ( -3.524 1.625 0.000) 3.881 3.781 ( -2.346 1.412 0.000) 2.738 3.910 ( -1.476 -5.657 0.000) 5.846 3.955 ( -3.093 3.078 0.000) 4.363 4.138 ( -6.732 -3.035 0.000) 7.384 4.311 ( -1.352 -3.278 0.000) 3.545 4.412 ( 2.819 -9.075 0.000) 9.503 4.450 ( 1.942 -3.321 0.000) 3.847 4.689 ( -4.740 5.689 0.000) 7.405 4.714 ( -7.904 10.453 0.000) 13.105 5.015 ( 0.359 3.686 0.000) 3.703 5.123 ( 4.587 1.162 0.000) 4.732 5.207 ( -0.439 -3.531 0.000) 3.558 5.311 ( -3.411 1.518 0.000) 3.733 5.438 ( -0.928 2.358 0.000) 2.534 5.486 ( 0.673 -1.116 0.000) 1.304 5.548 ( 2.747 -2.101 0.000) 3.458 5.711 ( 1.265 2.806 0.000) 3.078 5.738 ( 1.238 5.774 0.000) 5.906 5.885 ( 1.000 -3.522 0.000) 3.661 5.972 ( -0.525 -1.811 0.000) 1.885 6.012 ( -1.364 1.184 0.000) 1.806 6.105 ( -1.069 3.291 0.000) 3.460 6.461 ( 1.336 -9.178 0.000) 9.275 7.130 ( -2.620 0.320 0.000) 2.640 7.312 ( 2.852 -1.611 0.000) 3.275 7.411 ( 0.169 2.714 0.000) 2.719 7.479 ( -3.960 -0.368 0.000) 3.977 7.628 ( -2.624 -0.921 0.000) 2.781 7.721 ( -0.702 1.343 0.000) 1.516 7.856 ( 2.947 -1.088 0.000) 3.142 8.105 ( 5.574 -2.948 0.000) 6.305 8.338 ( -2.871 -3.576 0.000) 4.586 8.621 ( -6.752 5.147 0.000) 8.490 8.784 ( -4.004 -8.022 0.000) 8.965 8.934 ( -2.747 -5.017 0.000) 5.720 9.359 ( 0.138 0.496 0.000) 0.515 9.529 ( -2.125 -2.377 0.000) 3.188 9.542 ( 3.472 4.246 0.000) 5.485 9.614 ( -2.331 1.466 0.000) 2.753 9.840 ( 6.762 0.643 0.000) 6.792 9.931 ( 3.354 1.589 0.000) 3.711 10.035 ( 1.301 0.689 0.000) 1.473 10.173 ( 4.250 -5.261 0.000) 6.763 10.675 ( 3.203 10.143 0.000) 10.637 10.692 ( 5.571 5.330 0.000) 7.710 11.137 ( 5.152 -3.266 0.000) 6.100 11.260 ( 12.297 -10.128 0.000) 15.931 11.959 ( 1.489 0.558 0.000) 1.590 12.066 ( 0.655 2.872 0.000) 2.946 12.125 ( 1.980 -0.456 0.000) 2.031 12.200 ( 2.823 -0.185 0.000) 2.829 12.365 ( 3.891 0.078 0.000) 3.892 12.872 ( 3.185 -11.276 0.000) 11.717 13.256 ( -2.270 5.230 0.000) 5.701 13.713 ( -3.812 1.138 0.000) 3.978 13.835 ( -5.373 -2.210 0.000) 5.809 14.005 ( -2.256 -1.338 0.000) 2.623 14.208 ( -10.577 11.928 0.000) 15.942 14.426 ( -5.696 0.939 0.000) 5.773 14.732 ( -2.664 -0.775 0.000) 2.774 14.954 ( -2.495 -2.294 0.000) 3.389 15.213 ( -10.224 8.152 0.000) 13.077 15.570 ( 7.380 3.205 0.000) 8.046 15.803 ( -1.580 -7.799 0.000) 7.957 15.987 ( -4.859 -3.477 0.000) 5.975 16.101 ( 0.751 0.274 0.000) 0.800 16.380 ( 8.021 -5.834 0.000) 9.918 16.701 ( 4.068 3.998 0.000) 5.704 16.831 ( 11.242 -8.714 0.000) 14.224 17.110 ( 0.246 -1.187 0.000) 1.212 17.299 ( 4.017 -2.357 0.000) 4.658 17.395 ( 1.880 5.028 0.000) 5.368 17.882 ( 1.627 -0.362 0.000) 1.667 17.941 ( 4.278 -2.299 0.000) 4.857 18.278 ( 0.735 0.734 0.000) 1.039 18.441 ( -1.648 3.760 0.000) 4.106 18.568 ( -5.822 3.646 0.000) 6.869 18.728 ( -2.393 -3.301 0.000) 4.077 18.915 ( 0.944 -7.313 0.000) 7.374 19.162 ( 1.642 4.594 0.000) 4.879 19.498 ( 2.291 -2.228 0.000) 3.196 19.708 ( -1.971 -2.152 0.000) 2.919 20.004 ( 1.638 -1.986 0.000) 2.574 20.105 ( 5.171 5.556 0.000) 7.590 20.487 ( 1.317 -0.226 0.000) 1.336 20.721 ( -7.106 5.389 0.000) 8.918 20.955 ( -1.127 -4.888 0.000) 5.017 21.147 ( -0.952 1.255 0.000) 1.575 21.280 ( 0.418 -1.877 0.000) 1.923 21.630 ( -5.224 7.841 0.000) 9.422 22.029 ( -1.605 -6.831 0.000) 7.017 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.22 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 25.836 3.080 0.000) 26.019 1.335 ( 22.895 12.347 0.000) 26.012 2.084 ( 4.211 -9.069 0.000) 9.999 2.271 ( 18.051 7.627 0.000) 19.596 2.331 ( -7.584 -4.828 0.000) 8.991 2.557 ( 5.468 -9.587 0.000) 11.037 2.638 ( 16.729 10.300 0.000) 19.646 2.802 ( 0.872 -1.223 0.000) 1.502 2.915 ( -1.669 -1.568 0.000) 2.290 2.985 ( -0.175 -0.018 0.000) 0.176 3.061 ( 0.859 -1.493 0.000) 1.722 3.193 ( -7.352 -2.087 0.000) 7.642 3.261 ( 2.191 4.875 0.000) 5.345 3.368 ( -3.683 0.891 0.000) 3.790 3.397 ( -1.475 3.620 0.000) 3.909 3.470 ( -2.410 2.535 0.000) 3.498 3.612 ( 1.072 -0.267 0.000) 1.105 3.685 ( -6.758 1.280 0.000) 6.879 3.842 ( -5.263 -3.948 0.000) 6.579 3.883 ( -2.615 3.512 0.000) 4.378 4.021 ( -2.750 -3.023 0.000) 4.086 4.288 ( -1.144 -3.557 0.000) 3.736 4.453 ( 1.674 -5.991 0.000) 6.220 4.481 ( -0.634 -2.351 0.000) 2.435 4.568 ( -6.829 3.327 0.000) 7.596 4.603 ( -0.987 8.010 0.000) 8.070 4.987 ( -2.672 1.239 0.000) 2.946 5.162 ( -1.407 2.276 0.000) 2.676 5.251 ( 5.319 8.029 0.000) 9.631 5.273 ( -0.466 0.396 0.000) 0.612 5.360 ( -5.175 0.368 0.000) 5.188 5.531 ( 1.419 -0.999 0.000) 1.736 5.620 ( 3.457 -3.400 0.000) 4.849 5.699 ( -2.216 4.020 0.000) 4.590 5.788 ( 2.091 3.057 0.000) 3.704 5.894 ( 0.610 -3.774 0.000) 3.823 5.980 ( 1.713 -2.261 0.000) 2.836 6.018 ( 1.770 -2.689 0.000) 3.219 6.108 ( 0.801 1.276 0.000) 1.507 6.388 ( -6.775 -6.027 0.000) 9.068 7.124 ( 2.020 0.159 0.000) 2.026 7.313 ( -1.989 -2.937 0.000) 3.547 7.414 ( 0.746 2.597 0.000) 2.702 7.449 ( 1.109 1.216 0.000) 1.646 7.582 ( -2.314 0.309 0.000) 2.335 7.733 ( 0.798 2.477 0.000) 2.602 7.893 ( 0.595 -1.291 0.000) 1.421 8.155 ( -1.738 -4.806 0.000) 5.110 8.275 ( -2.766 -0.815 0.000) 2.883 8.491 ( -4.829 2.220 0.000) 5.315 8.726 ( -1.734 -10.021 0.000) 10.170 8.855 ( -4.662 -5.898 0.000) 7.518 9.386 ( 1.929 0.552 0.000) 2.007 9.495 ( -1.619 0.962 0.000) 1.883 9.545 ( -1.075 3.569 0.000) 3.728 9.627 ( 2.210 4.876 0.000) 5.353 9.950 ( 3.176 0.845 0.000) 3.287 10.019 ( 5.323 -0.330 0.000) 5.333 10.090 ( 4.082 0.245 0.000) 4.090 10.246 ( 2.917 -3.899 0.000) 4.869 10.814 ( 7.479 6.791 0.000) 10.103 10.824 ( 6.672 6.193 0.000) 9.104 11.249 ( 5.482 -1.945 0.000) 5.817 11.433 ( 5.162 -5.705 0.000) 7.694 12.015 ( 3.934 0.728 0.000) 4.001 12.120 ( 4.582 2.796 0.000) 5.368 12.176 ( 3.307 -1.628 0.000) 3.686 12.279 ( 3.808 -0.390 0.000) 3.828 12.422 ( 2.563 3.654 0.000) 4.464 12.901 ( -0.998 -3.723 0.000) 3.854 13.222 ( -0.670 -4.408 0.000) 4.458 13.512 ( -11.279 -4.827 0.000) 12.269 13.826 ( 1.972 1.310 0.000) 2.368 13.954 ( -3.280 2.064 0.000) 3.875 14.068 ( -4.785 5.576 0.000) 7.347 14.297 ( -6.137 0.038 0.000) 6.137 14.637 ( -4.631 2.087 0.000) 5.080 14.886 ( -4.054 -2.527 0.000) 4.777 15.059 ( -5.004 6.807 0.000) 8.448 15.655 ( -11.740 -6.741 0.000) 13.538 15.728 ( 7.228 0.950 0.000) 7.290 15.953 ( 0.804 -3.844 0.000) 3.927 16.124 ( 2.655 4.353 0.000) 5.099 16.552 ( 7.646 -7.094 0.000) 10.430 16.824 ( 7.802 2.942 0.000) 8.339 16.984 ( 4.910 -3.730 0.000) 6.166 17.154 ( 3.697 -0.927 0.000) 3.811 17.297 ( -3.513 4.042 0.000) 5.355 17.460 ( 4.661 6.191 0.000) 7.750 17.915 ( 1.185 -0.799 0.000) 1.429 18.025 ( 3.467 -3.236 0.000) 4.742 18.301 ( -0.348 -6.671 0.000) 6.680 18.435 ( 2.165 4.366 0.000) 4.873 18.489 ( -2.545 0.059 0.000) 2.546 18.639 ( -5.810 -0.542 0.000) 5.835 18.884 ( -3.201 -10.303 0.000) 10.788 19.184 ( 0.691 5.719 0.000) 5.761 19.582 ( -5.690 0.653 0.000) 5.727 19.622 ( 4.840 0.620 0.000) 4.879 20.058 ( 4.215 -1.648 0.000) 4.526 20.238 ( 6.637 0.399 0.000) 6.649 20.506 ( 0.022 0.844 0.000) 0.844 20.602 ( -4.006 5.027 0.000) 6.428 20.876 ( -5.867 -4.933 0.000) 7.665 21.127 ( -0.531 2.092 0.000) 2.159 21.293 ( 0.501 -2.307 0.000) 2.361 21.564 ( -2.179 5.963 0.000) 6.348 21.927 ( -7.108 -4.210 0.000) 8.261 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 15.182 7.436 0.000) 16.905 1.806 ( 23.298 -1.203 0.000) 23.329 2.043 ( -9.154 -0.523 0.000) 9.169 2.250 ( 4.758 -4.096 0.000) 6.278 2.443 ( 3.044 -4.878 0.000) 5.750 2.657 ( 2.427 -7.866 0.000) 8.232 2.783 ( -4.725 1.786 0.000) 5.051 2.800 ( -0.786 -5.646 0.000) 5.700 2.883 ( -9.718 3.711 0.000) 10.402 2.924 ( 2.127 4.205 0.000) 4.713 3.054 ( -2.565 0.901 0.000) 2.719 3.177 ( 1.387 -1.776 0.000) 2.254 3.242 ( -5.483 1.064 0.000) 5.585 3.334 ( -7.128 -1.466 0.000) 7.277 3.396 ( -0.879 5.789 0.000) 5.855 3.439 ( 8.840 3.261 0.000) 9.422 3.527 ( -0.071 4.231 0.000) 4.232 3.699 ( -0.001 -1.305 0.000) 1.305 3.814 ( 5.072 -1.912 0.000) 5.420 3.887 ( 6.149 6.162 0.000) 8.705 3.993 ( -0.786 -3.877 0.000) 3.956 4.266 ( -0.830 -4.038 0.000) 4.122 4.423 ( -2.617 4.842 0.000) 5.504 4.469 ( -2.635 3.919 0.000) 4.723 4.495 ( 1.793 -1.021 0.000) 2.063 4.631 ( 1.915 -3.792 0.000) 4.248 4.919 ( -3.338 0.689 0.000) 3.409 5.118 ( -3.073 3.479 0.000) 4.642 5.254 ( -3.447 6.054 0.000) 6.967 5.268 ( -1.476 -3.320 0.000) 3.633 5.366 ( 4.873 8.791 0.000) 10.051 5.524 ( -2.425 2.833 0.000) 3.729 5.580 ( -3.367 -0.783 0.000) 3.456 5.704 ( -1.293 -2.941 0.000) 3.213 5.821 ( 3.282 1.286 0.000) 3.525 5.929 ( 2.222 -2.751 0.000) 3.537 6.020 ( 1.250 -2.781 0.000) 3.049 6.067 ( 2.975 -4.704 0.000) 5.566 6.138 ( 1.371 -2.221 0.000) 2.610 6.233 ( -7.145 -3.326 0.000) 7.881 7.193 ( 3.832 0.169 0.000) 3.836 7.303 ( 1.477 1.286 0.000) 1.959 7.419 ( -0.435 1.316 0.000) 1.386 7.499 ( 2.920 -0.198 0.000) 2.927 7.522 ( -3.210 0.915 0.000) 3.338 7.722 ( -1.983 2.366 0.000) 3.087 7.892 ( -0.339 -2.388 0.000) 2.412 8.060 ( -5.831 -5.148 0.000) 7.779 8.236 ( -0.654 1.712 0.000) 1.833 8.415 ( -3.358 1.210 0.000) 3.570 8.700 ( -0.931 -8.620 0.000) 8.670 8.767 ( -3.416 -5.808 0.000) 6.738 9.423 ( 0.919 1.856 0.000) 2.071 9.484 ( 1.671 3.681 0.000) 4.042 9.515 ( -2.078 4.933 0.000) 5.353 9.667 ( 1.164 3.393 0.000) 3.587 10.007 ( 2.821 -0.399 0.000) 2.849 10.101 ( 2.239 -1.517 0.000) 2.705 10.192 ( 5.017 -0.431 0.000) 5.036 10.295 ( 1.736 -2.466 0.000) 3.015 10.932 ( 4.225 4.640 0.000) 6.275 10.947 ( 4.319 6.422 0.000) 7.739 11.350 ( 4.074 -1.985 0.000) 4.531 11.490 ( 0.590 -3.783 0.000) 3.829 12.109 ( 4.735 0.967 0.000) 4.833 12.227 ( 4.611 -0.982 0.000) 4.715 12.285 ( 6.488 -0.125 0.000) 6.489 12.328 ( 2.138 0.386 0.000) 2.172 12.497 ( 4.140 5.084 0.000) 6.556 12.824 ( -6.227 3.409 0.000) 7.099 13.227 ( 0.831 -9.746 0.000) 9.782 13.328 ( -5.872 -8.554 0.000) 10.376 13.849 ( -1.580 3.508 0.000) 3.847 13.890 ( -0.350 3.344 0.000) 3.362 13.989 ( -3.127 3.660 0.000) 4.814 14.176 ( -5.689 0.041 0.000) 5.689 14.591 ( 0.451 1.968 0.000) 2.019 14.790 ( -4.881 -0.621 0.000) 4.921 14.994 ( -1.181 1.959 0.000) 2.287 15.394 ( -12.520 -5.117 0.000) 13.526 15.859 ( 5.242 0.602 0.000) 5.277 15.966 ( 0.503 -1.180 0.000) 1.282 16.226 ( 6.848 2.290 0.000) 7.220 16.647 ( 0.522 -6.469 0.000) 6.490 16.978 ( 5.443 -0.369 0.000) 5.455 17.093 ( 7.213 0.960 0.000) 7.276 17.194 ( -3.746 6.067 0.000) 7.131 17.262 ( 4.187 -2.779 0.000) 5.025 17.581 ( 6.739 7.629 0.000) 10.179 17.910 ( -2.099 0.607 0.000) 2.185 18.082 ( 2.523 -6.839 0.000) 7.290 18.295 ( 1.113 -1.751 0.000) 2.075 18.424 ( -4.944 -0.612 0.000) 4.982 18.484 ( 0.182 -0.611 0.000) 0.637 18.541 ( -1.033 1.145 0.000) 1.542 18.780 ( -7.083 -11.634 0.000) 13.621 19.207 ( 1.617 5.948 0.000) 6.163 19.416 ( -6.964 10.862 0.000) 12.903 19.775 ( 7.636 -5.832 0.000) 9.609 20.144 ( 2.224 -7.365 0.000) 7.693 20.363 ( 5.242 -0.366 0.000) 5.255 20.477 ( -1.824 3.446 0.000) 3.898 20.564 ( -0.207 3.722 0.000) 3.728 20.741 ( -6.492 -2.934 0.000) 7.124 21.138 ( 1.788 2.653 0.000) 3.200 21.290 ( -0.824 -0.918 0.000) 1.233 21.526 ( -1.256 2.897 0.000) 3.158 21.767 ( -7.831 -2.554 0.000) 8.236 ======================= Grid point 13 (10/45) ======================= q-point: ( 0.44 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -1.758 3.079 0.000) 3.546 1.895 ( -2.088 4.554 0.000) 5.010 2.257 ( 16.656 -3.547 0.000) 17.030 2.370 ( 5.246 -5.174 0.000) 7.368 2.510 ( 4.159 -0.460 0.000) 4.185 2.651 ( -7.873 2.332 0.000) 8.211 2.675 ( -0.799 0.903 0.000) 1.206 2.717 ( -5.305 -0.999 0.000) 5.398 2.854 ( 2.529 0.242 0.000) 2.540 2.895 ( 1.240 0.915 0.000) 1.541 2.939 ( -4.737 3.668 0.000) 5.991 3.081 ( -10.537 -2.818 0.000) 10.908 3.154 ( -1.158 -1.611 0.000) 1.985 3.196 ( -3.875 -3.554 0.000) 5.258 3.452 ( 5.414 -0.442 0.000) 5.432 3.517 ( 2.326 3.831 0.000) 4.482 3.590 ( -0.370 0.783 0.000) 0.866 3.644 ( -3.796 5.443 0.000) 6.636 3.906 ( 4.485 -2.545 0.000) 5.157 3.973 ( -1.628 -4.528 0.000) 4.812 4.172 ( 11.218 0.544 0.000) 11.231 4.260 ( -0.326 -2.808 0.000) 2.827 4.417 ( 1.771 7.076 0.000) 7.295 4.479 ( -0.233 7.636 0.000) 7.640 4.486 ( 3.626 -0.878 0.000) 3.731 4.639 ( -3.001 -6.560 0.000) 7.214 4.893 ( 2.053 -1.535 0.000) 2.564 5.014 ( -7.530 -1.736 0.000) 7.727 5.192 ( -1.728 4.238 0.000) 4.577 5.209 ( -2.851 6.228 0.000) 6.850 5.446 ( 3.105 9.401 0.000) 9.901 5.492 ( -0.852 4.920 0.000) 4.993 5.561 ( 1.519 -2.660 0.000) 3.063 5.631 ( -4.331 -3.060 0.000) 5.303 5.914 ( 4.735 -1.177 0.000) 4.879 5.965 ( 0.603 -3.248 0.000) 3.304 6.029 ( 0.212 -1.615 0.000) 1.629 6.078 ( -5.069 -1.168 0.000) 5.202 6.133 ( 2.722 -5.452 0.000) 6.094 6.170 ( -0.737 -4.628 0.000) 4.687 7.269 ( 3.518 1.861 0.000) 3.980 7.325 ( -1.108 3.792 0.000) 3.951 7.417 ( 0.959 0.611 0.000) 1.137 7.453 ( -2.636 1.807 0.000) 3.196 7.572 ( 4.038 -2.111 0.000) 4.557 7.660 ( -3.888 -0.003 0.000) 3.888 7.895 ( 1.284 -3.197 0.000) 3.445 7.954 ( -4.147 -5.092 0.000) 6.567 8.259 ( 2.823 3.272 0.000) 4.321 8.336 ( -4.135 2.462 0.000) 4.813 8.691 ( 0.299 -6.540 0.000) 6.547 8.714 ( -1.824 -5.950 0.000) 6.223 9.433 ( 0.699 4.332 0.000) 4.388 9.462 ( -2.124 5.748 0.000) 6.128 9.566 ( 4.689 2.725 0.000) 5.424 9.651 ( -2.832 2.810 0.000) 3.990 10.070 ( 2.963 -1.852 0.000) 3.495 10.114 ( -0.931 -2.273 0.000) 2.456 10.276 ( 2.949 -0.492 0.000) 2.989 10.311 ( -0.368 -1.152 0.000) 1.210 10.992 ( 1.646 4.654 0.000) 4.936 11.000 ( 0.944 5.188 0.000) 5.273 11.420 ( 2.907 -2.623 0.000) 3.916 11.472 ( -1.964 -3.236 0.000) 3.786 12.199 ( 3.737 0.958 0.000) 3.858 12.257 ( -1.560 -0.054 0.000) 1.561 12.384 ( 5.003 -1.790 0.000) 5.314 12.427 ( 2.733 -2.024 0.000) 3.400 12.570 ( 3.412 6.223 0.000) 7.097 12.677 ( -6.852 5.761 0.000) 8.952 13.243 ( 0.652 -10.649 0.000) 10.669 13.261 ( -1.395 -9.111 0.000) 9.217 13.828 ( 1.049 5.529 0.000) 5.628 13.879 ( -2.745 3.148 0.000) 4.176 13.969 ( 2.574 3.202 0.000) 4.109 14.060 ( -5.412 1.000 0.000) 5.504 14.633 ( 2.890 1.211 0.000) 3.134 14.700 ( -3.678 0.804 0.000) 3.764 15.020 ( 3.957 -2.069 0.000) 4.466 15.161 ( -9.456 -3.945 0.000) 10.246 15.939 ( 2.555 1.023 0.000) 2.753 15.970 ( -0.462 1.126 0.000) 1.217 16.394 ( 8.942 -1.212 0.000) 9.024 16.570 ( -7.153 -4.262 0.000) 8.326 17.056 ( 3.048 1.113 0.000) 3.244 17.119 ( -3.147 3.101 0.000) 4.418 17.256 ( 6.645 -0.340 0.000) 6.654 17.324 ( 0.359 -2.502 0.000) 2.527 17.719 ( 6.223 7.518 0.000) 9.759 17.834 ( -4.806 4.135 0.000) 6.340 18.154 ( 4.712 -5.450 0.000) 7.205 18.277 ( -6.752 -0.100 0.000) 6.753 18.370 ( 5.000 -0.466 0.000) 5.021 18.472 ( -2.236 -5.679 0.000) 6.104 18.551 ( 0.944 -1.506 0.000) 1.777 18.619 ( -6.591 -6.653 0.000) 9.365 19.250 ( 2.485 7.764 0.000) 8.152 19.311 ( -3.584 10.660 0.000) 11.246 19.939 ( 8.192 -8.375 0.000) 11.715 20.097 ( -6.193 -9.694 0.000) 11.503 20.449 ( 2.798 -0.780 0.000) 2.905 20.469 ( 0.444 1.959 0.000) 2.008 20.572 ( 1.073 3.756 0.000) 3.906 20.627 ( -4.301 0.887 0.000) 4.391 21.196 ( 3.362 2.345 0.000) 4.099 21.258 ( -2.344 1.107 0.000) 2.592 21.530 ( 2.054 0.103 0.000) 2.057 21.618 ( -6.157 -1.451 0.000) 6.325 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.000 24.109 0.000) 24.109 1.331 ( 0.000 27.941 0.000) 27.941 1.631 ( 0.000 -19.663 0.000) 19.663 1.887 ( 0.000 -21.393 0.000) 21.393 2.222 ( 0.000 38.763 0.000) 38.763 2.492 ( 0.000 10.500 0.000) 10.500 2.645 ( 0.000 0.511 0.000) 0.511 2.649 ( 0.000 1.043 0.000) 1.043 2.748 ( 0.000 -5.049 0.000) 5.049 2.945 ( 0.000 -19.763 0.000) 19.763 3.115 ( 0.000 -2.818 0.000) 2.818 3.144 ( 0.000 -5.878 0.000) 5.878 3.243 ( 0.000 7.948 0.000) 7.948 3.427 ( 0.000 -4.247 0.000) 4.247 3.534 ( 0.000 3.045 0.000) 3.045 3.581 ( 0.000 1.222 0.000) 1.222 3.730 ( 0.000 -5.905 0.000) 5.905 3.731 ( 0.000 2.752 0.000) 2.752 3.776 ( 0.000 -0.209 0.000) 0.209 4.008 ( 0.000 -13.532 0.000) 13.532 4.084 ( 0.000 3.330 0.000) 3.330 4.152 ( 0.000 -3.114 0.000) 3.114 4.383 ( 0.000 1.028 0.000) 1.028 4.403 ( 0.000 -0.132 0.000) 0.132 4.788 ( 0.000 6.993 0.000) 6.993 4.994 ( 0.000 -4.645 0.000) 4.645 5.049 ( 0.000 -1.271 0.000) 1.271 5.079 ( 0.000 1.268 0.000) 1.268 5.214 ( 0.000 10.986 0.000) 10.986 5.379 ( 0.000 -1.260 0.000) 1.260 5.389 ( 0.000 1.195 0.000) 1.195 5.443 ( 0.000 -4.282 0.000) 4.282 5.625 ( 0.000 2.867 0.000) 2.867 5.716 ( 0.000 -5.871 0.000) 5.871 5.771 ( 0.000 3.496 0.000) 3.496 5.823 ( 0.000 -0.203 0.000) 0.203 5.942 ( 0.000 0.782 0.000) 0.782 6.011 ( 0.000 -3.464 0.000) 3.464 6.215 ( 0.000 3.955 0.000) 3.955 6.305 ( 0.000 -2.696 0.000) 2.696 7.201 ( 0.000 1.424 0.000) 1.424 7.247 ( 0.000 -1.616 0.000) 1.616 7.464 ( 0.000 1.886 0.000) 1.886 7.486 ( 0.000 -0.931 0.000) 0.931 7.659 ( 0.000 1.049 0.000) 1.049 7.711 ( 0.000 -3.073 0.000) 3.073 7.825 ( 0.000 3.005 0.000) 3.005 7.933 ( 0.000 -6.244 0.000) 6.244 8.410 ( 0.000 7.562 0.000) 7.562 8.626 ( 0.000 -11.019 0.000) 11.019 8.838 ( 0.000 4.813 0.000) 4.813 8.923 ( 0.000 -3.210 0.000) 3.210 9.424 ( 0.000 1.416 0.000) 1.416 9.468 ( 0.000 -2.611 0.000) 2.611 9.535 ( 0.000 2.258 0.000) 2.258 9.589 ( 0.000 -2.506 0.000) 2.506 9.837 ( 0.000 6.076 0.000) 6.076 9.956 ( 0.000 2.749 0.000) 2.749 9.982 ( 0.000 -6.374 0.000) 6.374 10.002 ( 0.000 -1.689 0.000) 1.689 10.753 ( 0.000 5.254 0.000) 5.254 10.849 ( 0.000 -3.872 0.000) 3.872 10.864 ( 0.000 6.615 0.000) 6.615 11.013 ( 0.000 -6.254 0.000) 6.254 11.982 ( 0.000 2.872 0.000) 2.872 12.052 ( 0.000 -2.741 0.000) 2.741 12.110 ( 0.000 0.417 0.000) 0.417 12.127 ( 0.000 -1.311 0.000) 1.311 12.428 ( 0.000 8.183 0.000) 8.183 12.620 ( 0.000 -9.150 0.000) 9.150 13.511 ( 0.000 10.146 0.000) 10.146 13.729 ( 0.000 -9.702 0.000) 9.702 13.837 ( 0.000 5.803 0.000) 5.803 13.956 ( 0.000 -4.860 0.000) 4.860 14.516 ( 0.000 0.740 0.000) 0.740 14.517 ( 0.000 0.609 0.000) 0.609 14.789 ( 0.000 5.597 0.000) 5.597 14.909 ( 0.000 -4.798 0.000) 4.798 15.450 ( 0.000 3.869 0.000) 3.869 15.518 ( 0.000 -1.760 0.000) 1.760 15.818 ( 0.000 -1.856 0.000) 1.856 15.819 ( 0.000 -2.780 0.000) 2.780 16.103 ( 0.000 1.698 0.000) 1.698 16.175 ( 0.000 -4.606 0.000) 4.606 16.663 ( 0.000 3.620 0.000) 3.620 16.703 ( 0.000 -0.246 0.000) 0.246 17.111 ( 0.000 -0.789 0.000) 0.789 17.125 ( 0.000 -2.270 0.000) 2.270 17.493 ( 0.000 7.180 0.000) 7.180 17.675 ( 0.000 -9.276 0.000) 9.276 18.037 ( 0.000 8.646 0.000) 8.646 18.213 ( 0.000 -6.996 0.000) 6.996 18.605 ( 0.000 6.169 0.000) 6.169 18.688 ( 0.000 -1.731 0.000) 1.731 18.777 ( 0.000 0.442 0.000) 0.442 18.796 ( 0.000 -1.179 0.000) 1.179 19.240 ( 0.000 6.222 0.000) 6.222 19.385 ( 0.000 -6.465 0.000) 6.465 19.738 ( 0.000 4.020 0.000) 4.020 19.853 ( 0.000 -6.062 0.000) 6.062 20.272 ( 0.000 8.832 0.000) 8.832 20.417 ( 0.000 -4.331 0.000) 4.331 20.872 ( 0.000 1.482 0.000) 1.482 20.905 ( 0.000 -1.411 0.000) 1.411 21.192 ( 0.000 2.029 0.000) 2.029 21.238 ( 0.000 -2.124 0.000) 2.124 21.802 ( 0.000 2.801 0.000) 2.801 21.886 ( 0.000 -4.699 0.000) 4.699 ======================= Grid point 19 (12/45) ======================= q-point: ( 0.11 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 8.492 21.199 0.000) 22.837 1.386 ( 7.622 26.070 0.000) 27.161 1.689 ( 5.226 -17.508 0.000) 18.272 1.936 ( 4.133 -22.742 0.000) 23.115 2.345 ( 9.520 24.526 0.000) 26.309 2.548 ( 0.962 5.761 0.000) 5.841 2.625 ( 2.928 4.568 0.000) 5.426 2.734 ( 6.019 2.678 0.000) 6.587 2.766 ( 2.011 -4.592 0.000) 5.013 2.975 ( 2.614 -11.572 0.000) 11.863 3.062 ( -4.591 -1.814 0.000) 4.936 3.121 ( -1.049 -7.946 0.000) 8.015 3.280 ( 2.986 8.019 0.000) 8.557 3.428 ( -0.747 -0.920 0.000) 1.185 3.513 ( -1.392 2.326 0.000) 2.710 3.548 ( -2.114 1.483 0.000) 2.582 3.699 ( -1.109 1.199 0.000) 1.633 3.742 ( -0.456 -3.360 0.000) 3.390 3.794 ( 0.758 0.530 0.000) 0.924 4.013 ( -1.507 -10.131 0.000) 10.242 4.053 ( -2.404 1.420 0.000) 2.792 4.115 ( -2.233 -5.349 0.000) 5.796 4.343 ( -2.283 1.370 0.000) 2.663 4.396 ( -0.995 -2.566 0.000) 2.752 4.796 ( 0.083 8.588 0.000) 8.589 4.947 ( -5.589 7.248 0.000) 9.152 5.034 ( -0.099 -8.728 0.000) 8.729 5.054 ( -2.120 -2.330 0.000) 3.150 5.265 ( 3.281 8.560 0.000) 9.168 5.362 ( -0.326 2.157 0.000) 2.182 5.435 ( 2.863 -0.481 0.000) 2.903 5.464 ( 2.117 -4.406 0.000) 4.888 5.558 ( -3.893 4.032 0.000) 5.605 5.685 ( 0.427 -6.503 0.000) 6.517 5.816 ( 2.533 3.875 0.000) 4.630 5.862 ( 1.301 -0.237 0.000) 1.322 5.945 ( -0.120 0.814 0.000) 0.822 6.004 ( -0.745 -2.487 0.000) 2.596 6.185 ( -2.416 4.669 0.000) 5.257 6.303 ( -1.287 -5.849 0.000) 5.989 7.161 ( -2.060 2.720 0.000) 3.412 7.243 ( -0.988 -4.293 0.000) 4.405 7.464 ( -0.206 1.747 0.000) 1.759 7.478 ( -0.539 0.264 0.000) 0.600 7.642 ( -0.845 2.390 0.000) 2.534 7.712 ( 0.794 -2.720 0.000) 2.834 7.861 ( 2.493 2.778 0.000) 3.732 7.979 ( 3.131 -7.197 0.000) 7.849 8.387 ( -2.189 7.089 0.000) 7.420 8.577 ( -5.040 -8.981 0.000) 10.298 8.742 ( -6.636 3.703 0.000) 7.600 8.827 ( -6.341 -4.289 0.000) 7.656 9.396 ( -0.095 2.687 0.000) 2.689 9.465 ( -0.228 -3.379 0.000) 3.386 9.605 ( 3.929 1.977 0.000) 4.399 9.630 ( 1.861 -0.213 0.000) 1.873 9.905 ( 5.558 5.007 0.000) 7.481 9.969 ( 1.574 1.677 0.000) 2.300 10.017 ( 1.488 -1.854 0.000) 2.377 10.045 ( 4.537 -6.060 0.000) 7.570 10.819 ( 5.415 5.378 0.000) 7.632 10.847 ( 4.595 4.506 0.000) 6.436 11.051 ( 9.528 -2.462 0.000) 9.841 11.103 ( 8.925 -5.546 0.000) 10.508 11.992 ( 1.280 2.549 0.000) 2.852 12.061 ( 1.061 -3.300 0.000) 3.466 12.124 ( 1.867 1.878 0.000) 2.648 12.169 ( 3.153 -2.167 0.000) 3.826 12.476 ( 4.161 7.861 0.000) 8.895 12.659 ( 3.752 -8.825 0.000) 9.589 13.421 ( -7.964 8.824 0.000) 11.886 13.619 ( -9.991 -8.697 0.000) 13.246 13.852 ( 0.929 4.100 0.000) 4.204 13.945 ( -0.604 -3.857 0.000) 3.904 14.377 ( -9.395 4.336 0.000) 10.347 14.429 ( -7.299 -0.910 0.000) 7.355 14.780 ( -1.933 4.402 0.000) 4.808 14.882 ( -2.594 -4.323 0.000) 5.042 15.377 ( -5.858 7.369 0.000) 9.413 15.539 ( -0.020 -6.892 0.000) 6.892 15.752 ( -0.426 4.171 0.000) 4.193 15.875 ( -0.677 -6.102 0.000) 6.140 16.137 ( 3.887 3.348 0.000) 5.130 16.244 ( 5.928 -6.182 0.000) 8.564 16.745 ( 4.011 1.112 0.000) 4.162 16.768 ( 7.689 -0.571 0.000) 7.710 17.124 ( 2.780 2.851 0.000) 3.982 17.214 ( 5.869 -4.696 0.000) 7.516 17.531 ( 3.294 7.429 0.000) 8.127 17.716 ( 3.581 -9.398 0.000) 10.057 18.042 ( 0.309 7.264 0.000) 7.270 18.198 ( -1.530 -6.352 0.000) 6.534 18.564 ( -2.904 5.039 0.000) 5.816 18.643 ( -3.820 -1.241 0.000) 4.016 18.679 ( -5.826 3.101 0.000) 6.600 18.788 ( -2.919 -5.266 0.000) 6.021 19.286 ( 3.069 6.326 0.000) 7.031 19.417 ( 2.745 -5.295 0.000) 5.965 19.744 ( 0.553 4.800 0.000) 4.832 19.879 ( 2.487 -6.927 0.000) 7.360 20.291 ( 1.625 8.640 0.000) 8.792 20.438 ( 1.658 -4.535 0.000) 4.828 20.809 ( -5.073 3.149 0.000) 5.971 20.873 ( -3.331 -3.044 0.000) 4.512 21.183 ( -0.550 2.048 0.000) 2.121 21.233 ( -0.182 -2.365 0.000) 2.372 21.763 ( -2.849 5.319 0.000) 6.034 21.886 ( -1.308 -6.168 0.000) 6.306 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.22 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 13.641 14.201 0.000) 19.691 1.652 ( 15.233 14.995 0.000) 21.375 1.827 ( 7.734 -13.299 0.000) 15.385 2.039 ( 5.544 -17.493 0.000) 18.350 2.463 ( -3.099 6.566 0.000) 7.261 2.513 ( 1.645 2.256 0.000) 2.792 2.719 ( 1.502 -0.978 0.000) 1.792 2.779 ( 0.863 -4.558 0.000) 4.639 2.914 ( 7.058 5.935 0.000) 9.221 2.982 ( -0.396 0.583 0.000) 0.704 3.034 ( 2.922 -0.278 0.000) 2.935 3.160 ( 4.294 -9.667 0.000) 10.578 3.280 ( -5.088 5.454 0.000) 7.459 3.411 ( -3.071 -2.535 0.000) 3.982 3.475 ( -0.079 6.143 0.000) 6.144 3.537 ( 1.509 2.437 0.000) 2.866 3.674 ( -1.609 3.089 0.000) 3.483 3.701 ( -3.006 3.659 0.000) 4.735 3.797 ( -0.536 0.381 0.000) 0.657 3.949 ( -2.780 -4.393 0.000) 5.199 3.986 ( -1.690 4.331 0.000) 4.649 4.125 ( 1.868 -10.845 0.000) 11.005 4.315 ( -0.088 -1.501 0.000) 1.504 4.374 ( -0.701 -5.389 0.000) 5.434 4.762 ( -3.440 13.035 0.000) 13.481 4.831 ( -4.232 9.280 0.000) 10.199 4.968 ( -3.895 -3.306 0.000) 5.109 5.064 ( 0.483 -12.900 0.000) 12.909 5.281 ( -1.842 6.201 0.000) 6.469 5.363 ( -0.080 1.198 0.000) 1.201 5.466 ( 0.814 1.252 0.000) 1.494 5.516 ( 2.416 -4.879 0.000) 5.444 5.573 ( 5.152 7.641 0.000) 9.216 5.757 ( 4.592 -7.395 0.000) 8.705 5.827 ( -2.991 4.989 0.000) 5.817 5.858 ( 0.347 2.180 0.000) 2.208 5.925 ( -2.000 -0.733 0.000) 2.130 5.988 ( -0.318 -1.892 0.000) 1.918 6.129 ( -2.695 2.038 0.000) 3.379 6.236 ( -4.608 -6.986 0.000) 8.369 7.155 ( 1.736 2.630 0.000) 3.152 7.230 ( 0.552 -4.055 0.000) 4.093 7.462 ( 0.142 1.101 0.000) 1.110 7.467 ( -0.376 0.395 0.000) 0.545 7.633 ( -0.413 4.678 0.000) 4.697 7.745 ( 1.806 -3.601 0.000) 4.028 7.888 ( -0.668 3.262 0.000) 3.329 8.013 ( -0.738 -7.068 0.000) 7.106 8.327 ( -2.994 5.042 0.000) 5.864 8.457 ( -4.799 -5.801 0.000) 7.529 8.629 ( -3.966 1.696 0.000) 4.313 8.717 ( -4.461 -5.808 0.000) 7.323 9.423 ( 2.308 2.570 0.000) 3.454 9.480 ( 1.609 -2.155 0.000) 2.689 9.630 ( 0.332 3.988 0.000) 4.002 9.686 ( 2.265 -0.223 0.000) 2.276 9.990 ( 1.697 2.704 0.000) 3.193 10.036 ( 2.971 1.641 0.000) 3.394 10.062 ( 4.619 -1.636 0.000) 4.900 10.139 ( 4.395 -5.332 0.000) 6.909 10.947 ( 6.470 5.787 0.000) 8.680 10.985 ( 7.030 4.455 0.000) 8.323 11.208 ( 6.095 -0.198 0.000) 6.099 11.295 ( 7.084 -6.455 0.000) 9.584 12.047 ( 4.016 2.201 0.000) 4.580 12.107 ( 3.460 -3.015 0.000) 4.590 12.188 ( 4.267 2.345 0.000) 4.869 12.241 ( 3.599 -2.441 0.000) 4.348 12.576 ( 5.040 8.962 0.000) 10.282 12.765 ( 5.913 -7.971 0.000) 9.925 13.228 ( -9.629 4.015 0.000) 10.433 13.362 ( -13.166 -7.594 0.000) 15.200 13.875 ( 1.338 3.052 0.000) 3.332 13.939 ( -0.094 -2.384 0.000) 2.386 14.202 ( -7.175 5.115 0.000) 8.812 14.278 ( -6.668 -2.049 0.000) 6.975 14.711 ( -3.889 4.471 0.000) 5.926 14.811 ( -3.872 -4.279 0.000) 5.771 15.238 ( -7.186 9.366 0.000) 11.805 15.454 ( -8.209 -10.216 0.000) 13.105 15.786 ( 3.701 3.594 0.000) 5.159 15.870 ( 1.311 -3.895 0.000) 4.110 16.238 ( 4.935 6.142 0.000) 7.879 16.388 ( 6.894 -7.557 0.000) 10.229 16.853 ( 6.301 1.558 0.000) 6.491 16.913 ( 6.051 -3.541 0.000) 7.010 17.207 ( 4.622 5.293 0.000) 7.027 17.317 ( 2.980 -3.138 0.000) 4.328 17.612 ( 4.493 8.103 0.000) 9.266 17.800 ( 4.141 -8.557 0.000) 9.506 18.035 ( -1.450 4.349 0.000) 4.584 18.162 ( -1.228 -6.385 0.000) 6.502 18.507 ( -3.068 3.186 0.000) 4.423 18.550 ( -3.632 3.119 0.000) 4.788 18.602 ( -2.070 -1.209 0.000) 2.397 18.697 ( -4.996 -6.866 0.000) 8.491 19.329 ( 1.366 7.154 0.000) 7.283 19.479 ( 2.839 -6.371 0.000) 6.975 19.758 ( 0.279 8.022 0.000) 8.027 19.936 ( 2.356 -7.909 0.000) 8.253 20.336 ( 2.663 6.687 0.000) 7.198 20.467 ( 0.865 -4.459 0.000) 4.542 20.704 ( -4.282 3.873 0.000) 5.774 20.779 ( -5.028 -3.649 0.000) 6.213 21.180 ( 0.431 2.716 0.000) 2.750 21.239 ( 0.779 -2.648 0.000) 2.760 21.693 ( -3.969 5.759 0.000) 6.994 21.816 ( -5.103 -5.575 0.000) 7.558 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 15.973 3.682 0.000) 16.392 1.921 ( 8.597 -0.673 0.000) 8.623 1.983 ( 6.124 2.538 0.000) 6.629 2.138 ( 3.887 -6.675 0.000) 7.724 2.425 ( 3.045 2.527 0.000) 3.957 2.513 ( 0.605 -5.115 0.000) 5.151 2.735 ( 1.647 0.813 0.000) 1.837 2.795 ( -1.655 -2.114 0.000) 2.685 2.940 ( -0.645 1.441 0.000) 1.578 2.967 ( -3.881 0.203 0.000) 3.886 3.097 ( -1.640 4.182 0.000) 4.492 3.147 ( -2.526 0.253 0.000) 2.539 3.211 ( -4.571 -3.215 0.000) 5.589 3.235 ( -9.383 -5.737 0.000) 10.998 3.503 ( 2.310 4.004 0.000) 4.622 3.559 ( -0.261 4.973 0.000) 4.980 3.606 ( -3.747 1.055 0.000) 3.892 3.730 ( 3.242 -1.711 0.000) 3.666 3.797 ( 0.987 4.923 0.000) 5.021 3.906 ( -1.769 -3.134 0.000) 3.598 4.038 ( 6.861 6.339 0.000) 9.341 4.165 ( 2.204 -4.974 0.000) 5.440 4.356 ( 3.847 -4.296 0.000) 5.767 4.380 ( 1.564 -4.657 0.000) 4.912 4.703 ( -2.010 12.079 0.000) 12.245 4.762 ( -2.416 9.859 0.000) 10.151 4.889 ( -4.103 -3.765 0.000) 5.569 5.029 ( -3.619 -11.804 0.000) 12.346 5.267 ( 1.012 5.762 0.000) 5.850 5.350 ( -0.654 0.741 0.000) 0.988 5.492 ( -0.206 0.137 0.000) 0.247 5.533 ( -0.834 -3.069 0.000) 3.180 5.668 ( 3.080 8.870 0.000) 9.390 5.719 ( -3.929 4.797 0.000) 6.201 5.853 ( 2.489 -2.694 0.000) 3.668 5.865 ( -0.566 2.783 0.000) 2.840 5.907 ( 2.311 -6.821 0.000) 7.202 5.988 ( 0.020 -4.502 0.000) 4.502 6.082 ( -1.834 -0.314 0.000) 1.861 6.142 ( -4.056 -4.381 0.000) 5.970 7.224 ( 4.450 2.404 0.000) 5.057 7.282 ( 4.281 -2.509 0.000) 4.962 7.451 ( -0.990 1.140 0.000) 1.510 7.475 ( 0.506 -1.186 0.000) 1.289 7.615 ( -1.201 6.988 0.000) 7.091 7.765 ( -0.248 -3.535 0.000) 3.544 7.827 ( -4.362 1.578 0.000) 4.639 7.936 ( -5.871 -5.953 0.000) 8.361 8.300 ( 0.820 4.549 0.000) 4.622 8.409 ( -0.349 -3.649 0.000) 3.666 8.570 ( -2.005 -0.724 0.000) 2.131 8.638 ( -3.159 -5.355 0.000) 6.217 9.478 ( 2.791 2.880 0.000) 4.011 9.524 ( 2.672 -0.607 0.000) 2.740 9.635 ( -0.263 5.671 0.000) 5.677 9.713 ( 0.370 -0.520 0.000) 0.639 10.013 ( 0.797 1.328 0.000) 1.549 10.058 ( 0.312 -2.292 0.000) 2.313 10.180 ( 5.236 0.204 0.000) 5.240 10.224 ( 3.566 -3.415 0.000) 4.937 11.062 ( 4.314 6.164 0.000) 7.524 11.099 ( 3.697 5.024 0.000) 6.237 11.299 ( 2.905 -1.124 0.000) 3.115 11.378 ( 1.302 -6.104 0.000) 6.241 12.145 ( 4.964 2.224 0.000) 5.439 12.196 ( 4.626 -2.096 0.000) 5.079 12.285 ( 4.119 0.637 0.000) 4.168 12.312 ( 3.414 -1.498 0.000) 3.728 12.672 ( 4.103 10.323 0.000) 11.109 12.876 ( 3.906 -3.604 0.000) 5.315 13.035 ( -8.531 -2.298 0.000) 8.835 13.142 ( -7.061 -7.925 0.000) 10.614 13.902 ( 1.126 2.243 0.000) 2.510 13.935 ( -0.340 -0.170 0.000) 0.380 14.086 ( -3.869 4.491 0.000) 5.928 14.158 ( -4.985 -1.979 0.000) 5.363 14.655 ( -0.973 3.745 0.000) 3.870 14.740 ( -2.582 -3.648 0.000) 4.469 15.090 ( -6.638 6.502 0.000) 9.292 15.250 ( -10.319 -7.584 0.000) 12.806 15.883 ( 4.899 1.561 0.000) 5.142 15.925 ( 3.549 -2.192 0.000) 4.172 16.321 ( 3.126 6.262 0.000) 6.999 16.482 ( 1.449 -8.072 0.000) 8.201 16.988 ( 6.403 1.665 0.000) 6.615 17.050 ( 7.592 -3.552 0.000) 8.382 17.287 ( 2.044 3.543 0.000) 4.091 17.318 ( -2.185 2.649 0.000) 3.433 17.727 ( 6.313 6.138 0.000) 8.805 17.890 ( 4.880 -7.098 0.000) 8.614 17.986 ( -2.696 4.330 0.000) 5.101 18.161 ( 0.749 -9.226 0.000) 9.256 18.433 ( -3.404 3.117 0.000) 4.615 18.495 ( -2.397 -0.997 0.000) 2.596 18.564 ( -2.368 0.744 0.000) 2.483 18.602 ( -3.946 -4.353 0.000) 5.875 19.367 ( 2.750 8.408 0.000) 8.846 19.536 ( 2.571 -4.731 0.000) 5.384 19.734 ( -2.165 7.377 0.000) 7.688 19.949 ( -1.789 -10.179 0.000) 10.335 20.396 ( 2.935 3.081 0.000) 4.255 20.472 ( -0.165 -3.059 0.000) 3.063 20.647 ( -1.276 3.063 0.000) 3.318 20.692 ( -3.018 -1.562 0.000) 3.398 21.204 ( 1.900 3.056 0.000) 3.598 21.260 ( 1.089 -1.965 0.000) 2.247 21.604 ( -4.265 4.016 0.000) 5.859 21.693 ( -6.289 -3.999 0.000) 7.453 ======================= Grid point 22 (15/45) ======================= q-point: ( 0.44 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -0.212 2.960 0.000) 2.967 1.970 ( -1.879 1.092 0.000) 2.173 2.194 ( 11.792 -0.475 0.000) 11.802 2.253 ( 6.043 -4.920 0.000) 7.792 2.548 ( 6.168 3.052 0.000) 6.882 2.624 ( 4.675 -3.786 0.000) 6.015 2.690 ( -4.994 1.450 0.000) 5.200 2.719 ( -4.297 -0.602 0.000) 4.339 2.863 ( 0.887 3.668 0.000) 3.774 2.950 ( -1.643 -2.745 0.000) 3.199 3.003 ( -5.592 3.745 0.000) 6.731 3.031 ( -7.642 0.444 0.000) 7.655 3.123 ( -1.162 -1.336 0.000) 1.770 3.151 ( 0.330 -1.938 0.000) 1.966 3.466 ( -1.317 2.515 0.000) 2.839 3.530 ( -4.951 -2.212 0.000) 5.422 3.646 ( 5.984 4.557 0.000) 7.522 3.740 ( -2.635 0.620 0.000) 2.707 3.823 ( 2.253 -2.791 0.000) 3.586 3.870 ( -1.905 -3.836 0.000) 4.283 4.204 ( 5.816 1.918 0.000) 6.124 4.223 ( 2.736 -0.360 0.000) 2.759 4.427 ( 2.423 -2.700 0.000) 3.628 4.435 ( 2.033 -3.942 0.000) 4.435 4.672 ( 0.031 9.033 0.000) 9.033 4.719 ( -3.238 10.582 0.000) 11.066 4.835 ( 1.312 -4.265 0.000) 4.463 4.930 ( -5.845 -6.640 0.000) 8.846 5.293 ( 1.385 5.143 0.000) 5.327 5.330 ( -1.742 3.880 0.000) 4.253 5.470 ( 0.412 -3.266 0.000) 3.292 5.506 ( -2.044 -4.656 0.000) 5.085 5.681 ( 0.042 7.641 0.000) 7.641 5.692 ( -0.341 10.025 0.000) 10.031 5.876 ( 1.507 -3.425 0.000) 3.742 5.891 ( 0.765 -1.205 0.000) 1.428 5.962 ( 1.945 -5.517 0.000) 5.850 5.984 ( -0.416 -7.004 0.000) 7.016 6.054 ( -0.549 -0.558 0.000) 0.783 6.075 ( -2.360 -2.157 0.000) 3.197 7.323 ( 4.589 2.706 0.000) 5.328 7.368 ( 2.107 -0.691 0.000) 2.217 7.427 ( -0.428 0.953 0.000) 1.045 7.464 ( -2.044 -1.809 0.000) 2.729 7.611 ( 1.991 6.721 0.000) 7.010 7.698 ( -5.242 3.455 0.000) 6.278 7.786 ( 0.264 -6.475 0.000) 6.481 7.824 ( -3.862 -6.212 0.000) 7.315 8.347 ( 3.040 4.640 0.000) 5.547 8.399 ( -1.446 1.870 0.000) 2.363 8.551 ( 0.485 -4.353 0.000) 4.379 8.583 ( -2.237 -5.343 0.000) 5.792 9.533 ( 2.545 4.132 0.000) 4.853 9.572 ( 0.062 1.851 0.000) 1.852 9.632 ( 1.747 3.962 0.000) 4.330 9.692 ( -2.484 -0.131 0.000) 2.488 10.032 ( 1.167 -0.815 0.000) 1.423 10.054 ( -0.721 -2.546 0.000) 2.646 10.261 ( 2.377 -0.467 0.000) 2.422 10.275 ( 1.061 -1.656 0.000) 1.967 11.124 ( 1.809 6.252 0.000) 6.509 11.140 ( 0.406 5.967 0.000) 5.980 11.343 ( 1.631 -3.617 0.000) 3.968 11.373 ( -1.197 -5.292 0.000) 5.426 12.234 ( 3.285 2.112 0.000) 3.906 12.264 ( 0.984 0.108 0.000) 0.990 12.343 ( 2.288 -1.185 0.000) 2.577 12.367 ( 0.787 -2.784 0.000) 2.893 12.749 ( 3.588 9.865 0.000) 10.497 12.839 ( -5.338 8.675 0.000) 10.186 12.989 ( 2.547 -11.736 0.000) 12.009 13.047 ( -3.108 -10.026 0.000) 10.496 13.919 ( 0.782 2.544 0.000) 2.662 13.933 ( -0.100 1.274 0.000) 1.278 14.039 ( -0.543 2.617 0.000) 2.673 14.071 ( -3.266 -0.323 0.000) 3.282 14.670 ( 1.896 2.042 0.000) 2.786 14.706 ( -1.234 -0.715 0.000) 1.427 14.998 ( -1.213 0.896 0.000) 1.508 15.063 ( -6.967 -4.485 0.000) 8.286 15.967 ( 2.793 1.290 0.000) 3.077 15.984 ( 1.314 -0.082 0.000) 1.317 16.383 ( 3.290 1.108 0.000) 3.472 16.456 ( -3.170 -5.176 0.000) 6.070 17.115 ( 5.738 4.046 0.000) 7.022 17.199 ( 4.236 -1.611 0.000) 4.532 17.234 ( -2.550 3.244 0.000) 4.126 17.300 ( -2.084 -1.142 0.000) 2.376 17.844 ( 4.567 3.949 0.000) 6.037 17.919 ( -2.899 1.088 0.000) 3.096 18.026 ( 6.969 -1.969 0.000) 7.241 18.147 ( -3.420 -8.649 0.000) 9.301 18.403 ( 1.202 3.112 0.000) 3.336 18.449 ( -2.133 0.986 0.000) 2.350 18.505 ( -1.761 -1.901 0.000) 2.591 18.531 ( -3.169 -2.307 0.000) 3.920 19.446 ( 4.635 9.711 0.000) 10.760 19.538 ( -3.238 7.928 0.000) 8.563 19.740 ( 4.122 -7.000 0.000) 8.123 19.860 ( -6.080 -11.423 0.000) 12.940 20.447 ( 1.836 0.589 0.000) 1.928 20.469 ( -0.322 -1.107 0.000) 1.153 20.639 ( 0.199 1.990 0.000) 2.000 20.652 ( -1.128 0.682 0.000) 1.318 21.251 ( 2.217 2.236 0.000) 3.149 21.276 ( 0.059 0.091 0.000) 0.109 21.540 ( -1.094 1.045 0.000) 1.513 21.577 ( -4.328 -2.081 0.000) 4.803 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 0.000 26.822) 26.822 0.618 ( 0.000 0.000 30.807) 30.807 1.083 ( 0.000 0.000 52.967) 52.967 1.989 ( 0.000 0.000 -17.531) 17.531 2.230 ( 0.000 0.000 -10.208) 10.208 2.322 ( 0.000 0.000 6.166) 6.166 2.595 ( 0.000 0.000 1.337) 1.337 2.734 ( 0.000 0.000 1.200) 1.200 2.944 ( 0.000 0.000 0.379) 0.379 3.122 ( 0.000 0.000 7.662) 7.662 3.181 ( 0.000 0.000 -2.990) 2.990 3.255 ( 0.000 0.000 3.999) 3.999 3.305 ( 0.000 0.000 -2.283) 2.283 3.398 ( 0.000 0.000 0.736) 0.736 3.524 ( 0.000 0.000 4.953) 4.953 3.618 ( 0.000 0.000 -3.644) 3.644 3.659 ( 0.000 0.000 -1.407) 1.407 3.717 ( 0.000 0.000 -12.690) 12.690 3.834 ( 0.000 0.000 5.925) 5.925 4.111 ( 0.000 0.000 -4.624) 4.624 4.158 ( 0.000 0.000 -2.105) 2.105 4.336 ( 0.000 0.000 2.982) 2.982 4.393 ( 0.000 0.000 -9.548) 9.548 4.413 ( 0.000 0.000 -9.355) 9.355 4.534 ( 0.000 0.000 -0.579) 0.579 4.647 ( 0.000 0.000 3.650) 3.650 4.971 ( 0.000 0.000 0.069) 0.069 5.105 ( 0.000 0.000 -10.308) 10.308 5.206 ( 0.000 0.000 -2.292) 2.292 5.317 ( 0.000 0.000 -3.794) 3.794 5.422 ( 0.000 0.000 4.979) 4.979 5.431 ( 0.000 0.000 1.004) 1.004 5.611 ( 0.000 0.000 6.427) 6.427 5.621 ( 0.000 0.000 -0.722) 0.722 5.635 ( 0.000 0.000 8.705) 8.705 5.702 ( 0.000 0.000 2.714) 2.714 5.886 ( 0.000 0.000 -4.130) 4.130 5.935 ( 0.000 0.000 -7.820) 7.820 6.363 ( 0.000 0.000 7.390) 7.390 6.477 ( 0.000 0.000 1.681) 1.681 7.224 ( 0.000 0.000 0.534) 0.534 7.236 ( 0.000 0.000 0.951) 0.951 7.538 ( 0.000 0.000 1.872) 1.872 7.661 ( 0.000 0.000 -2.357) 2.357 7.669 ( 0.000 0.000 -3.791) 3.791 7.801 ( 0.000 0.000 -1.114) 1.114 7.928 ( 0.000 0.000 6.361) 6.361 8.021 ( 0.000 0.000 1.516) 1.516 8.498 ( 0.000 0.000 -0.918) 0.918 8.547 ( 0.000 0.000 -2.224) 2.224 8.969 ( 0.000 0.000 1.582) 1.582 9.012 ( 0.000 0.000 1.080) 1.080 9.367 ( 0.000 0.000 1.414) 1.414 9.407 ( 0.000 0.000 0.543) 0.543 9.560 ( 0.000 0.000 0.219) 0.219 9.647 ( 0.000 0.000 -1.001) 1.001 9.741 ( 0.000 0.000 0.629) 0.629 9.830 ( 0.000 0.000 -0.248) 0.248 10.007 ( 0.000 0.000 -2.546) 2.546 10.110 ( 0.000 0.000 -3.660) 3.660 10.404 ( 0.000 0.000 2.395) 2.395 10.547 ( 0.000 0.000 -1.252) 1.252 10.996 ( 0.000 0.000 2.738) 2.738 11.287 ( 0.000 0.000 -4.421) 4.421 11.987 ( 0.000 0.000 0.989) 0.989 12.051 ( 0.000 0.000 -0.407) 0.407 12.132 ( 0.000 0.000 2.864) 2.864 12.235 ( 0.000 0.000 3.172) 3.172 12.828 ( 0.000 0.000 -1.823) 1.823 13.002 ( 0.000 0.000 -3.541) 3.541 13.403 ( 0.000 0.000 0.036) 0.036 13.438 ( 0.000 0.000 -1.193) 1.193 14.025 ( 0.000 0.000 0.511) 0.511 14.063 ( 0.000 0.000 -0.440) 0.440 14.370 ( 0.000 0.000 4.401) 4.401 14.478 ( 0.000 0.000 -0.755) 0.755 14.497 ( 0.000 0.000 4.036) 4.036 14.854 ( 0.000 0.000 -1.784) 1.784 15.362 ( 0.000 0.000 1.712) 1.712 15.505 ( 0.000 0.000 -2.149) 2.149 15.920 ( 0.000 0.000 -4.047) 4.047 15.975 ( 0.000 0.000 -3.654) 3.654 16.383 ( 0.000 0.000 5.085) 5.085 16.465 ( 0.000 0.000 -0.724) 0.724 16.498 ( 0.000 0.000 0.961) 0.961 16.621 ( 0.000 0.000 0.453) 0.453 17.261 ( 0.000 0.000 0.437) 0.437 17.346 ( 0.000 0.000 -1.551) 1.551 17.370 ( 0.000 0.000 4.464) 4.464 17.779 ( 0.000 0.000 -4.754) 4.754 17.929 ( 0.000 0.000 2.459) 2.459 18.129 ( 0.000 0.000 -1.792) 1.792 18.436 ( 0.000 0.000 -1.333) 1.333 18.508 ( 0.000 0.000 -2.191) 2.191 18.723 ( 0.000 0.000 2.159) 2.159 18.803 ( 0.000 0.000 0.242) 0.242 19.085 ( 0.000 0.000 0.350) 0.350 19.108 ( 0.000 0.000 -0.132) 0.132 19.664 ( 0.000 0.000 2.270) 2.270 19.862 ( 0.000 0.000 -1.855) 1.855 20.006 ( 0.000 0.000 8.636) 8.636 20.468 ( 0.000 0.000 -0.876) 0.876 20.649 ( 0.000 0.000 -1.892) 1.892 20.767 ( 0.000 0.000 -6.183) 6.183 21.314 ( 0.000 0.000 1.802) 1.802 21.431 ( 0.000 0.000 -1.186) 1.186 22.035 ( 0.000 0.000 0.205) 0.205 22.049 ( 0.000 0.000 -0.159) 0.159 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 22.535 0.000 16.380) 27.859 0.883 ( 20.233 0.000 21.020) 29.176 1.550 ( 37.704 0.000 33.577) 50.488 2.072 ( 7.213 0.000 -16.986) 18.454 2.257 ( 2.277 0.000 -8.097) 8.411 2.321 ( 0.270 0.000 5.884) 5.890 2.662 ( 5.665 0.000 0.945) 5.744 2.753 ( 2.513 0.000 0.543) 2.571 2.947 ( -0.155 0.000 0.740) 0.756 3.084 ( -7.915 0.000 -1.269) 8.016 3.130 ( 0.190 0.000 6.191) 6.193 3.252 ( -2.913 0.000 -0.527) 2.960 3.268 ( 0.415 0.000 1.054) 1.132 3.370 ( -2.442 0.000 1.071) 2.666 3.474 ( -3.745 0.000 1.438) 4.012 3.586 ( -5.664 0.000 -2.388) 6.147 3.610 ( -1.870 0.000 0.145) 1.875 3.729 ( 1.084 0.000 -8.989) 9.054 3.810 ( -2.077 0.000 3.715) 4.256 4.057 ( -4.572 0.000 -4.077) 6.125 4.089 ( -4.942 0.000 -3.592) 6.109 4.361 ( 0.780 0.000 -1.445) 1.642 4.370 ( -1.877 0.000 -9.131) 9.322 4.451 ( 1.005 0.000 -4.549) 4.659 4.545 ( 0.960 0.000 -0.404) 1.041 4.640 ( 0.471 0.000 4.437) 4.462 4.904 ( -4.516 0.000 -2.917) 5.377 5.068 ( -0.201 0.000 -5.386) 5.390 5.207 ( -1.696 0.000 -1.244) 2.104 5.316 ( -3.073 0.000 -0.255) 3.084 5.455 ( 1.598 0.000 1.597) 2.259 5.527 ( 5.957 0.000 1.465) 6.134 5.613 ( 0.853 0.000 4.194) 4.280 5.635 ( 1.170 0.000 -0.185) 1.185 5.693 ( 2.344 0.000 1.850) 2.987 5.815 ( 7.573 0.000 -2.345) 7.928 5.908 ( 2.214 0.000 -4.583) 5.089 5.951 ( 2.234 0.000 -3.775) 4.386 6.266 ( -5.858 0.000 9.700) 11.331 6.536 ( 0.054 0.000 -3.407) 3.408 7.160 ( -1.950 0.000 2.524) 3.189 7.296 ( 0.991 0.000 -1.546) 1.836 7.514 ( -3.997 0.000 3.424) 5.263 7.564 ( -7.195 0.000 7.671) 10.518 7.594 ( -2.559 0.000 -3.649) 4.457 7.691 ( -0.006 0.000 0.017) 0.018 7.939 ( -0.159 0.000 4.948) 4.951 8.133 ( 6.659 0.000 0.081) 6.659 8.436 ( -5.291 0.000 -1.162) 5.417 8.502 ( -3.679 0.000 -1.175) 3.862 8.945 ( -1.828 0.000 0.903) 2.039 9.003 ( -2.102 0.000 0.820) 2.256 9.396 ( 0.033 0.000 -0.357) 0.358 9.413 ( 2.968 0.000 0.650) 3.038 9.550 ( -2.285 0.000 -0.994) 2.492 9.561 ( -3.802 0.000 -1.269) 4.008 9.852 ( 6.180 0.000 0.630) 6.212 9.904 ( 5.434 0.000 -0.907) 5.510 9.986 ( 0.457 0.000 -0.984) 1.085 10.177 ( 3.598 0.000 -5.695) 6.736 10.517 ( 9.453 0.000 1.714) 9.607 10.622 ( 6.444 0.000 -0.784) 6.492 11.113 ( 7.578 0.000 -1.482) 7.722 11.331 ( 3.541 0.000 -6.011) 6.977 12.005 ( 1.887 0.000 1.201) 2.237 12.067 ( 1.281 0.000 1.167) 1.733 12.162 ( 3.401 0.000 4.198) 5.403 12.248 ( 1.096 0.000 3.248) 3.428 12.622 ( -10.780 0.000 11.988) 16.122 12.975 ( -2.575 0.000 -4.362) 5.065 13.377 ( -1.841 0.000 0.216) 1.854 13.496 ( 2.898 0.000 -5.005) 5.784 13.887 ( -8.829 0.000 7.005) 11.270 13.990 ( -3.397 0.000 -0.252) 3.406 14.126 ( -3.237 0.000 6.648) 7.394 14.399 ( -5.570 0.000 -1.275) 5.714 14.775 ( -2.914 0.000 -0.327) 2.933 14.855 ( 5.558 0.000 -4.911) 7.416 15.192 ( -11.673 0.000 6.249) 13.241 15.571 ( 7.119 0.000 1.294) 7.235 15.801 ( -8.065 0.000 -6.932) 10.634 15.943 ( 0.162 0.000 -3.423) 3.426 16.266 ( -4.659 0.000 8.595) 9.777 16.496 ( 8.410 0.000 2.265) 8.710 16.620 ( 1.081 0.000 -0.352) 1.137 16.814 ( 6.627 0.000 -12.711) 14.335 17.266 ( -3.497 0.000 0.770) 3.580 17.313 ( 0.581 0.000 2.463) 2.531 17.380 ( 1.787 0.000 5.645) 5.921 17.803 ( 4.631 0.000 -4.369) 6.366 17.990 ( 3.670 0.000 2.635) 4.518 18.208 ( 7.050 0.000 -2.214) 7.390 18.418 ( -1.788 0.000 -1.170) 2.137 18.504 ( -0.714 0.000 -1.517) 1.677 18.794 ( -1.157 0.000 1.785) 2.127 19.069 ( -0.012 0.000 -1.033) 1.033 19.097 ( -0.700 0.000 -0.319) 0.770 19.218 ( 16.621 0.000 -21.811) 27.422 19.691 ( 4.627 0.000 -0.601) 4.666 19.873 ( 0.801 0.000 -2.615) 2.735 20.072 ( 6.828 0.000 6.179) 9.209 20.492 ( 1.685 0.000 0.313) 1.714 20.613 ( -3.894 0.000 -1.781) 4.282 20.771 ( 0.840 0.000 -8.173) 8.216 21.313 ( -0.544 0.000 1.778) 1.859 21.408 ( -2.558 0.000 -0.095) 2.560 21.704 ( -13.927 0.000 15.828) 21.083 22.078 ( -4.656 0.000 -4.229) 6.290 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 21.848 0.000 10.414) 24.203 1.369 ( 25.177 0.000 9.488) 26.905 2.198 ( 4.039 0.000 -5.589) 6.895 2.234 ( 6.425 0.000 -10.481) 12.293 2.349 ( 4.284 0.000 7.883) 8.972 2.456 ( 31.260 0.000 12.312) 33.598 2.744 ( 1.127 0.000 1.583) 1.943 2.822 ( -5.089 0.000 -0.588) 5.123 2.883 ( 0.683 0.000 -3.185) 3.257 2.983 ( -0.204 0.000 0.165) 0.263 3.109 ( -2.282 0.000 3.385) 4.082 3.191 ( -3.495 0.000 -3.488) 4.937 3.222 ( -4.899 0.000 -4.846) 6.891 3.307 ( -4.365 0.000 5.268) 6.841 3.362 ( -4.936 0.000 -4.139) 6.442 3.456 ( -5.302 0.000 3.883) 6.572 3.612 ( 2.210 0.000 -0.264) 2.225 3.685 ( -5.621 0.000 1.075) 5.723 3.803 ( 1.781 0.000 -2.033) 2.703 3.947 ( -7.187 0.000 -0.754) 7.226 4.005 ( -0.578 0.000 -4.888) 4.922 4.281 ( -4.172 0.000 -7.157) 8.284 4.385 ( -0.268 0.000 1.874) 1.893 4.463 ( 0.444 0.000 -1.931) 1.981 4.562 ( 0.394 0.000 1.670) 1.716 4.690 ( 3.946 0.000 1.510) 4.225 4.809 ( -3.207 0.000 -6.926) 7.633 5.088 ( 0.043 0.000 -4.186) 4.186 5.161 ( -1.566 0.000 1.953) 2.503 5.260 ( -1.451 0.000 2.430) 2.830 5.424 ( -4.134 0.000 2.384) 4.772 5.584 ( 0.404 0.000 1.555) 1.606 5.643 ( -0.756 0.000 -0.614) 0.974 5.682 ( 4.552 0.000 0.526) 4.583 5.749 ( 2.166 0.000 1.319) 2.536 5.906 ( 2.290 0.000 -2.420) 3.332 5.983 ( 4.672 0.000 -2.842) 5.469 6.040 ( 5.626 0.000 -1.378) 5.792 6.150 ( -4.727 0.000 5.593) 7.323 6.435 ( -8.681 0.000 -2.431) 9.015 7.161 ( 2.081 0.000 2.707) 3.415 7.291 ( -0.770 0.000 -2.016) 2.158 7.436 ( -2.160 0.000 2.785) 3.524 7.480 ( -1.168 0.000 2.102) 2.405 7.598 ( 0.297 0.000 2.487) 2.505 7.701 ( 0.512 0.000 -0.131) 0.528 7.941 ( -0.082 0.000 3.483) 3.484 8.196 ( -1.251 0.000 -1.059) 1.639 8.315 ( -5.576 0.000 0.229) 5.580 8.435 ( -2.314 0.000 -1.196) 2.605 8.897 ( -2.854 0.000 -0.604) 2.917 8.918 ( -5.270 0.000 0.243) 5.275 9.399 ( 0.577 0.000 0.012) 0.577 9.449 ( -0.181 0.000 -0.282) 0.335 9.489 ( -2.749 0.000 0.455) 2.786 9.545 ( 1.836 0.000 -1.671) 2.482 9.952 ( 3.572 0.000 1.300) 3.801 10.012 ( 5.067 0.000 -1.202) 5.208 10.065 ( 5.930 0.000 -0.884) 5.996 10.239 ( 2.445 0.000 -4.695) 5.294 10.730 ( 9.877 0.000 1.335) 9.967 10.772 ( 7.206 0.000 0.345) 7.214 11.256 ( 6.122 0.000 -0.854) 6.182 11.411 ( 3.838 0.000 -6.142) 7.243 12.081 ( 5.722 0.000 1.456) 5.904 12.108 ( 2.963 0.000 3.640) 4.694 12.249 ( 3.364 0.000 4.469) 5.593 12.286 ( 3.327 0.000 1.602) 3.692 12.478 ( -3.859 0.000 7.686) 8.601 12.892 ( -5.464 0.000 -3.629) 6.559 13.352 ( -0.204 0.000 1.028) 1.048 13.513 ( -1.211 0.000 -2.237) 2.544 13.815 ( 0.219 0.000 1.164) 1.184 13.887 ( -6.143 0.000 -0.818) 6.197 14.063 ( -3.485 0.000 3.803) 5.158 14.277 ( -5.635 0.000 -1.642) 5.869 14.664 ( -5.437 0.000 4.268) 6.912 14.898 ( -2.313 0.000 -2.050) 3.091 15.001 ( -5.130 0.000 3.342) 6.123 15.573 ( -12.001 0.000 -12.254) 17.152 15.738 ( 7.272 0.000 2.829) 7.803 16.012 ( 4.884 0.000 -2.791) 5.625 16.185 ( -2.632 0.000 10.075) 10.413 16.654 ( 3.188 0.000 -3.187) 4.508 16.703 ( 9.283 0.000 -0.941) 9.330 16.909 ( 3.901 0.000 -9.846) 10.591 17.205 ( -1.788 0.000 2.480) 3.057 17.333 ( 2.039 0.000 3.200) 3.795 17.440 ( 3.760 0.000 7.807) 8.666 17.888 ( 2.400 0.000 -1.843) 3.026 18.079 ( 4.628 0.000 0.235) 4.634 18.331 ( -0.134 0.000 -5.962) 5.963 18.395 ( 3.615 0.000 2.361) 4.317 18.497 ( 0.221 0.000 -0.360) 0.422 18.673 ( -9.342 0.000 3.583) 10.006 19.059 ( -1.766 0.000 -2.051) 2.706 19.091 ( 0.939 0.000 0.747) 1.200 19.308 ( -4.266 0.000 -14.435) 15.053 19.769 ( 3.579 0.000 5.706) 6.736 19.988 ( 9.490 0.000 -4.826) 10.647 20.239 ( 7.958 0.000 0.393) 7.968 20.499 ( -4.692 0.000 0.629) 4.734 20.527 ( -0.284 0.000 -0.757) 0.808 20.779 ( -0.849 0.000 -8.236) 8.279 21.258 ( -4.504 0.000 5.875) 7.403 21.352 ( -1.822 0.000 1.401) 2.298 21.547 ( -3.228 0.000 7.344) 8.022 21.932 ( -8.343 0.000 -4.074) 9.284 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 14.670 0.000 4.954) 15.484 1.870 ( 22.084 0.000 3.829) 22.414 2.066 ( -10.216 0.000 2.186) 10.447 2.346 ( 5.251 0.000 -1.383) 5.430 2.493 ( 7.332 0.000 -2.382) 7.709 2.626 ( -8.681 0.000 -6.632) 10.924 2.739 ( -0.693 0.000 0.059) 0.696 2.828 ( -6.016 0.000 2.149) 6.389 2.923 ( -2.298 0.000 0.034) 2.298 2.942 ( 1.624 0.000 5.145) 5.395 3.050 ( -5.100 0.000 -0.257) 5.106 3.150 ( -3.071 0.000 -3.759) 4.854 3.175 ( -4.068 0.000 -2.428) 4.737 3.229 ( 3.547 0.000 -2.945) 4.610 3.318 ( 0.772 0.000 -2.430) 2.549 3.461 ( 1.713 0.000 1.322) 2.163 3.544 ( 1.293 0.000 4.040) 4.242 3.669 ( -3.621 0.000 -2.766) 4.556 3.834 ( 3.061 0.000 2.159) 3.746 3.894 ( 7.684 0.000 1.617) 7.852 4.029 ( 1.555 0.000 -1.768) 2.354 4.231 ( -0.298 0.000 -1.403) 1.434 4.367 ( -0.569 0.000 1.259) 1.382 4.451 ( -1.796 0.000 1.282) 2.207 4.561 ( -0.699 0.000 4.333) 4.389 4.753 ( 1.181 0.000 -4.026) 4.196 4.825 ( 4.811 0.000 -2.379) 5.367 5.055 ( -1.611 0.000 -2.846) 3.271 5.142 ( -1.611 0.000 3.735) 4.067 5.275 ( 2.252 0.000 1.564) 2.742 5.334 ( -3.915 0.000 0.982) 4.036 5.562 ( -6.448 0.000 0.395) 6.460 5.581 ( -0.754 0.000 2.402) 2.518 5.734 ( -2.176 0.000 -0.588) 2.254 5.781 ( 3.311 0.000 -1.281) 3.550 5.947 ( 1.977 0.000 -2.151) 2.922 6.045 ( 0.571 0.000 -0.326) 0.658 6.130 ( 3.211 0.000 0.595) 3.266 6.155 ( 4.663 0.000 -0.797) 4.730 6.231 ( -9.847 0.000 -3.239) 10.365 7.227 ( 3.408 0.000 1.826) 3.866 7.278 ( -0.072 0.000 1.071) 1.074 7.423 ( 0.007 0.000 1.650) 1.650 7.492 ( 1.956 0.000 0.197) 1.966 7.578 ( -1.774 0.000 4.012) 4.387 7.698 ( -0.905 0.000 0.013) 0.905 7.930 ( -0.938 0.000 1.601) 1.855 8.111 ( -5.280 0.000 -2.180) 5.712 8.232 ( -2.254 0.000 2.290) 3.214 8.387 ( -2.947 0.000 -1.392) 3.260 8.813 ( -3.814 0.000 0.105) 3.816 8.839 ( -2.986 0.000 -1.122) 3.190 9.418 ( -0.378 0.000 0.247) 0.452 9.427 ( -1.271 0.000 0.920) 1.569 9.455 ( 1.119 0.000 0.633) 1.286 9.593 ( 1.657 0.000 -2.742) 3.204 10.021 ( 3.332 0.000 1.139) 3.521 10.099 ( 2.907 0.000 -1.185) 3.140 10.180 ( 4.768 0.000 -1.481) 4.992 10.277 ( 1.197 0.000 -4.026) 4.201 10.893 ( 5.552 0.000 1.640) 5.789 10.898 ( 4.760 0.000 1.367) 4.952 11.364 ( 4.269 0.000 -0.540) 4.303 11.472 ( 1.700 0.000 -4.515) 4.825 12.177 ( 3.684 0.000 4.991) 6.203 12.241 ( 8.090 0.000 -0.113) 8.091 12.306 ( 2.938 0.000 2.774) 4.041 12.343 ( 1.468 0.000 2.327) 2.751 12.462 ( 2.157 0.000 1.812) 2.817 12.755 ( -7.491 0.000 -2.885) 8.028 13.371 ( 1.663 0.000 2.208) 2.764 13.470 ( -2.309 0.000 1.166) 2.587 13.772 ( -3.858 0.000 0.874) 3.956 13.845 ( 2.004 0.000 -1.517) 2.514 13.977 ( -4.712 0.000 3.015) 5.594 14.163 ( -5.658 0.000 -1.170) 5.778 14.599 ( -0.458 0.000 3.129) 3.162 14.794 ( -5.535 0.000 0.367) 5.547 14.969 ( 0.152 0.000 -1.029) 1.040 15.321 ( -11.564 0.000 -10.970) 15.939 15.877 ( 5.751 0.000 2.778) 6.387 16.057 ( -0.999 0.000 4.232) 4.348 16.224 ( 6.579 0.000 2.894) 7.187 16.675 ( -1.773 0.000 -5.176) 5.471 16.879 ( 6.391 0.000 -5.438) 8.392 16.982 ( 3.112 0.000 -6.902) 7.571 17.217 ( 3.676 0.000 6.332) 7.322 17.403 ( 3.932 0.000 2.673) 4.755 17.532 ( 4.985 0.000 7.754) 9.219 17.886 ( -2.697 0.000 -0.857) 2.830 18.172 ( 4.331 0.000 -1.363) 4.540 18.267 ( -3.445 0.000 -3.054) 4.604 18.428 ( -5.716 0.000 3.617) 6.765 18.513 ( 0.639 0.000 0.084) 0.645 18.550 ( 2.542 0.000 1.007) 2.734 18.946 ( -10.002 0.000 -6.379) 11.863 19.123 ( 1.749 0.000 0.796) 1.922 19.196 ( -3.317 0.000 -2.601) 4.215 19.870 ( 5.813 0.000 2.256) 6.235 20.189 ( 7.628 0.000 -5.499) 9.403 20.372 ( -0.020 0.000 -0.593) 0.594 20.394 ( 1.477 0.000 -0.053) 1.478 20.529 ( -0.407 0.000 1.577) 1.629 20.726 ( -4.118 0.000 -4.137) 5.837 21.191 ( -1.187 0.000 6.069) 6.184 21.314 ( -2.157 0.000 1.018) 2.385 21.511 ( -0.589 0.000 2.096) 2.177 21.759 ( -8.009 0.000 -3.454) 8.722 ======================= Grid point 49 (20/45) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 0.096 0.000 1.990) 1.992 1.876 ( -4.811 0.000 3.340) 5.857 2.285 ( 15.777 0.000 -0.643) 15.790 2.447 ( 2.386 0.000 -2.141) 3.206 2.538 ( 0.890 0.000 -2.414) 2.573 2.591 ( 2.067 0.000 2.183) 3.006 2.678 ( -4.537 0.000 0.284) 4.545 2.747 ( -6.455 0.000 1.219) 6.569 2.842 ( 2.434 0.000 2.485) 3.479 2.882 ( -2.830 0.000 3.477) 4.483 2.966 ( -3.617 0.000 0.435) 3.644 3.031 ( -6.282 0.000 -2.877) 6.910 3.167 ( 1.892 0.000 -3.318) 3.819 3.218 ( -2.420 0.000 -3.748) 4.461 3.370 ( 1.965 0.000 -6.550) 6.838 3.430 ( -0.526 0.000 -5.741) 5.765 3.536 ( -2.267 0.000 1.478) 2.707 3.594 ( -3.231 0.000 0.886) 3.350 3.926 ( 4.673 0.000 -2.998) 5.552 4.014 ( -3.091 0.000 -2.880) 4.225 4.226 ( 12.582 0.000 4.612) 13.401 4.296 ( 7.637 0.000 2.155) 7.935 4.357 ( -2.737 0.000 2.373) 3.623 4.407 ( -2.108 0.000 2.625) 3.367 4.574 ( 5.846 0.000 6.629) 8.839 4.742 ( -4.055 0.000 0.787) 4.131 4.945 ( 6.453 0.000 -0.946) 6.522 5.044 ( -0.078 0.000 -1.381) 1.383 5.089 ( -2.733 0.000 3.955) 4.807 5.166 ( -10.226 0.000 2.292) 10.480 5.366 ( 4.316 0.000 1.935) 4.730 5.448 ( -3.585 0.000 1.267) 3.803 5.582 ( 1.604 0.000 -1.930) 2.509 5.654 ( -4.475 0.000 -1.122) 4.613 5.865 ( 4.783 0.000 -4.614) 6.646 5.965 ( -2.468 0.000 -5.249) 5.801 6.050 ( -0.156 0.000 -0.071) 0.172 6.061 ( -3.546 0.000 -1.238) 3.756 6.204 ( 2.264 0.000 0.335) 2.289 6.217 ( 1.137 0.000 -0.119) 1.144 7.272 ( 1.110 0.000 1.539) 1.898 7.284 ( -0.007 0.000 1.555) 1.555 7.440 ( 1.711 0.000 3.199) 3.628 7.485 ( -2.428 0.000 4.202) 4.853 7.598 ( 3.371 0.000 -0.622) 3.428 7.663 ( -2.519 0.000 -0.509) 2.570 7.926 ( 1.616 0.000 -0.004) 1.616 8.003 ( -5.057 0.000 -1.474) 5.267 8.234 ( 2.422 0.000 1.665) 2.939 8.309 ( -4.204 0.000 -0.222) 4.210 8.767 ( -0.559 0.000 -0.293) 0.631 8.785 ( -2.008 0.000 -0.843) 2.178 9.397 ( -0.530 0.000 1.303) 1.407 9.402 ( -0.874 0.000 1.598) 1.821 9.523 ( 3.951 0.000 -0.865) 4.044 9.590 ( -2.009 0.000 -2.289) 3.046 10.088 ( 2.839 0.000 0.102) 2.841 10.125 ( -0.430 0.000 -0.792) 0.901 10.255 ( 2.509 0.000 -2.422) 3.488 10.285 ( -0.455 0.000 -3.355) 3.386 10.963 ( 1.681 0.000 1.821) 2.478 10.966 ( 1.507 0.000 1.906) 2.430 11.436 ( 2.779 0.000 -1.049) 2.970 11.477 ( -1.075 0.000 -2.438) 2.665 12.243 ( 2.595 0.000 4.370) 5.082 12.287 ( -1.571 0.000 2.056) 2.587 12.411 ( 5.815 0.000 -0.313) 5.824 12.434 ( 5.394 0.000 0.623) 5.430 12.501 ( 0.810 0.000 -0.467) 0.935 12.595 ( -7.541 0.000 -1.412) 7.672 13.401 ( 1.180 0.000 2.833) 3.069 13.429 ( -1.648 0.000 2.721) 3.181 13.760 ( 2.708 0.000 2.116) 3.437 13.847 ( -4.245 0.000 1.355) 4.456 13.928 ( 3.140 0.000 -0.064) 3.141 14.037 ( -6.266 0.000 -0.980) 6.342 14.630 ( 2.785 0.000 1.307) 3.076 14.698 ( -3.763 0.000 0.911) 3.872 14.999 ( 3.180 0.000 -4.423) 5.448 15.115 ( -8.028 0.000 -8.257) 11.516 15.971 ( 3.351 0.000 4.143) 5.329 16.023 ( -1.949 0.000 5.580) 5.910 16.393 ( 8.957 0.000 -1.380) 9.063 16.571 ( -7.600 0.000 -4.244) 8.705 16.974 ( 3.403 0.000 -5.149) 6.172 17.017 ( -0.295 0.000 -5.611) 5.619 17.341 ( 6.848 0.000 6.060) 9.145 17.439 ( -1.544 0.000 3.848) 4.146 17.648 ( 6.332 0.000 4.331) 7.672 17.786 ( -6.430 0.000 1.075) 6.519 18.218 ( -0.653 0.000 -1.338) 1.489 18.229 ( -0.626 0.000 -1.162) 1.320 18.379 ( 4.591 0.000 0.185) 4.595 18.504 ( -3.536 0.000 -2.319) 4.228 18.617 ( 3.138 0.000 1.418) 3.443 18.722 ( -8.768 0.000 -2.271) 9.057 19.153 ( 1.056 0.000 0.754) 1.298 19.168 ( -0.523 0.000 0.504) 0.726 20.006 ( 7.317 0.000 -2.648) 7.781 20.163 ( -7.172 0.000 -6.140) 9.442 20.418 ( 5.265 0.000 1.240) 5.409 20.491 ( 0.607 0.000 0.215) 0.644 20.515 ( 2.432 0.000 1.451) 2.832 20.622 ( -5.537 0.000 -0.463) 5.556 21.208 ( 2.361 0.000 3.527) 4.244 21.264 ( -2.631 0.000 1.755) 3.162 21.525 ( 2.251 0.000 -0.310) 2.273 21.612 ( -5.950 0.000 -2.115) 6.315 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 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| 0.860 ( 0.000 21.364 18.840) 28.484 0.922 ( 0.000 22.478 20.504) 30.425 1.534 ( 0.000 35.175 32.852) 48.130 2.070 ( 0.000 5.484 -14.506) 15.508 2.157 ( 0.000 -9.061 12.409) 15.365 2.317 ( 0.000 0.707 -13.368) 13.386 2.424 ( 0.000 -9.589 1.640) 9.728 2.692 ( 0.000 -3.561 -1.175) 3.750 2.953 ( 0.000 -4.516 4.615) 6.457 3.047 ( 0.000 -2.881 -5.448) 6.163 3.183 ( 0.000 1.755 2.904) 3.393 3.227 ( 0.000 -3.516 2.291) 4.196 3.312 ( 0.000 1.625 -1.263) 2.058 3.432 ( 0.000 -5.197 3.108) 6.055 3.494 ( 0.000 5.588 2.964) 6.326 3.588 ( 0.000 -1.299 4.556) 4.738 3.674 ( 0.000 0.617 -3.005) 3.067 3.808 ( 0.000 5.339 -3.530) 6.400 3.923 ( 0.000 -9.449 -3.856) 10.206 3.939 ( 0.000 7.034 0.979) 7.101 4.161 ( 0.000 -7.280 -2.706) 7.767 4.217 ( 0.000 -1.795 -14.442) 14.554 4.383 ( 0.000 0.633 -1.781) 1.891 4.420 ( 0.000 -4.966 5.301) 7.263 4.561 ( 0.000 -2.278 -8.308) 8.615 4.754 ( 0.000 7.238 -6.875) 9.983 5.022 ( 0.000 1.158 -2.832) 3.059 5.040 ( 0.000 -0.121 -5.425) 5.426 5.169 ( 0.000 -1.835 1.647) 2.466 5.339 ( 0.000 1.754 -1.950) 2.623 5.403 ( 0.000 0.383 3.874) 3.893 5.557 ( 0.000 -0.903 1.686) 1.913 5.614 ( 0.000 0.050 4.536) 4.536 5.631 ( 0.000 6.117 -7.639) 9.786 5.764 ( 0.000 3.064 0.696) 3.142 5.792 ( 0.000 6.960 1.438) 7.107 5.877 ( 0.000 -0.177 -2.280) 2.287 5.976 ( 0.000 4.559 -3.829) 5.954 6.322 ( 0.000 -3.372 6.789) 7.580 6.401 ( 0.000 -4.753 3.343) 5.811 7.227 ( 0.000 -0.523 1.277) 1.380 7.248 ( 0.000 0.816 0.873) 1.195 7.487 ( 0.000 -2.495 3.686) 4.451 7.603 ( 0.000 -5.401 0.237) 5.407 7.630 ( 0.000 -2.208 0.846) 2.364 7.718 ( 0.000 -0.222 -1.258) 1.277 7.892 ( 0.000 -2.756 5.221) 5.904 8.014 ( 0.000 -1.135 0.141) 1.143 8.393 ( 0.000 -3.032 2.142) 3.713 8.664 ( 0.000 5.922 -4.112) 7.209 8.859 ( 0.000 -8.127 1.370) 8.241 8.967 ( 0.000 -3.615 -1.085) 3.775 9.398 ( 0.000 1.562 0.208) 1.576 9.471 ( 0.000 3.115 -0.853) 3.229 9.540 ( 0.000 -1.548 0.926) 1.804 9.635 ( 0.000 -1.334 -0.345) 1.378 9.750 ( 0.000 1.924 0.839) 2.099 9.871 ( 0.000 2.987 -0.900) 3.119 10.000 ( 0.000 -0.509 -1.946) 2.012 10.072 ( 0.000 -3.552 -3.130) 4.734 10.583 ( 0.000 10.300 -4.963) 11.433 10.616 ( 0.000 5.772 -1.152) 5.885 10.963 ( 0.000 -2.927 2.252) 3.694 11.170 ( 0.000 -7.688 -0.743) 7.724 11.989 ( 0.000 0.188 2.345) 2.352 12.070 ( 0.000 0.753 -0.229) 0.787 12.126 ( 0.000 0.331 2.177) 2.202 12.208 ( 0.000 -1.796 2.316) 2.930 12.618 ( 0.000 -9.676 18.331) 20.729 12.838 ( 0.000 -9.797 2.477) 10.105 13.237 ( 0.000 6.818 -3.069) 7.477 13.608 ( 0.000 1.032 -8.516) 8.578 13.980 ( 0.000 -1.305 4.892) 5.063 14.146 ( 0.000 -1.147 6.889) 6.984 14.461 ( 0.000 2.897 -3.131) 4.265 14.490 ( 0.000 0.992 -0.753) 1.245 14.627 ( 0.000 8.179 -2.701) 8.613 14.881 ( 0.000 1.335 -4.772) 4.955 15.378 ( 0.000 1.401 0.225) 1.419 15.485 ( 0.000 -1.503 -2.907) 3.273 15.830 ( 0.000 -3.257 -0.824) 3.360 16.025 ( 0.000 1.396 -3.953) 4.192 16.150 ( 0.000 -13.671 9.069) 16.406 16.293 ( 0.000 -6.458 1.346) 6.597 16.570 ( 0.000 5.329 1.659) 5.581 16.681 ( 0.000 1.375 -1.014) 1.709 17.177 ( 0.000 -4.114 1.615) 4.419 17.201 ( 0.000 -4.582 -0.463) 4.605 17.446 ( 0.000 3.226 6.932) 7.646 17.777 ( 0.000 0.639 -4.282) 4.329 17.949 ( 0.000 -0.857 2.636) 2.772 18.225 ( 0.000 2.022 -5.712) 6.059 18.476 ( 0.000 5.279 1.523) 5.494 18.712 ( 0.000 2.911 -2.037) 3.552 18.736 ( 0.000 1.453 -1.687) 2.227 18.801 ( 0.000 -0.359 -0.635) 0.730 19.144 ( 0.000 3.722 0.559) 3.764 19.378 ( 0.000 14.330 -12.045) 18.720 19.633 ( 0.000 -2.975 0.755) 3.069 19.833 ( 0.000 -0.342 -2.760) 2.781 20.139 ( 0.000 8.234 5.004) 9.636 20.469 ( 0.000 -0.224 -0.153) 0.271 20.682 ( 0.000 2.716 -6.905) 7.420 20.780 ( 0.000 0.856 -6.925) 6.978 21.299 ( 0.000 -1.195 2.011) 2.339 21.366 ( 0.000 -4.718 3.869) 6.102 21.878 ( 0.000 -6.628 6.406) 9.218 21.992 ( 0.000 -4.082 0.366) 4.098 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.11 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 13.323 16.447 15.697) 26.352 1.083 ( 15.228 15.425 18.431) 28.452 1.871 ( 25.446 23.512 20.974) 40.500 2.114 ( 3.463 -2.314 -2.851) 5.048 2.226 ( 6.883 -0.124 0.989) 6.954 2.341 ( 1.740 3.237 -11.620) 12.188 2.468 ( 4.022 -12.199 2.223) 13.036 2.716 ( 3.048 -3.355 -1.539) 4.787 2.942 ( -1.676 -3.566 2.169) 4.498 3.050 ( 0.066 -2.303 -3.448) 4.147 3.138 ( -4.869 -0.811 4.115) 6.426 3.207 ( -0.153 -0.587 -0.247) 0.655 3.307 ( -0.347 2.401 -0.464) 2.470 3.381 ( -3.391 -2.950 1.915) 4.886 3.455 ( -4.923 2.005 0.280) 5.323 3.578 ( 0.281 0.609 6.334) 6.370 3.645 ( -2.973 1.791 -2.277) 4.151 3.786 ( -2.443 3.200 -1.930) 4.465 3.845 ( -2.934 -1.395 -4.959) 5.928 3.964 ( -1.182 0.596 0.668) 1.483 4.085 ( -6.324 -4.455 -3.585) 8.526 4.244 ( 1.766 -2.608 -9.526) 10.034 4.404 ( 1.108 -1.396 -1.958) 2.648 4.448 ( 2.484 -4.460 1.759) 5.399 4.563 ( -0.045 -2.701 -5.768) 6.369 4.683 ( -5.346 9.327 -2.929) 11.142 4.969 ( -3.715 2.340 -5.925) 7.374 5.085 ( 2.915 -0.573 -4.911) 5.740 5.165 ( 0.691 0.243 1.962) 2.094 5.338 ( -0.571 1.589 0.991) 1.958 5.470 ( -0.543 1.552 2.267) 2.801 5.508 ( 1.961 0.038 2.361) 3.069 5.587 ( 2.216 -1.342 1.970) 3.254 5.695 ( 0.921 1.324 -0.335) 1.647 5.782 ( -0.260 6.984 0.708) 7.025 5.842 ( 4.222 0.531 -1.867) 4.647 5.893 ( 1.452 -0.950 -3.967) 4.330 5.989 ( 1.291 3.456 -0.901) 3.797 6.237 ( -5.640 -2.079 7.470) 9.588 6.441 ( -0.033 -7.122 -1.202) 7.223 7.166 ( -2.338 0.380 2.825) 3.686 7.291 ( 1.115 -0.521 -0.865) 1.504 7.484 ( -0.961 -1.193 2.588) 3.007 7.523 ( -5.271 -3.135 3.244) 6.938 7.606 ( -0.766 1.016 -0.104) 1.276 7.709 ( 0.296 1.203 -0.697) 1.421 7.907 ( 1.180 -2.398 4.074) 4.872 8.096 ( 4.960 -3.699 -1.001) 6.268 8.359 ( -2.913 -1.980 2.037) 4.069 8.590 ( -5.834 4.604 -3.034) 8.027 8.810 ( -3.870 -8.156 2.369) 9.333 8.933 ( -2.841 -5.840 -0.283) 6.500 9.375 ( 0.213 0.867 1.569) 1.805 9.508 ( 1.196 2.514 -1.990) 3.422 9.534 ( -0.619 0.271 -0.338) 0.756 9.599 ( -1.506 1.724 -1.109) 2.544 9.838 ( 6.226 0.353 0.248) 6.240 9.925 ( 3.602 1.519 -0.459) 3.936 10.015 ( 1.825 0.741 -1.788) 2.660 10.126 ( 3.889 -4.021 -4.055) 6.909 10.647 ( 6.636 9.228 -1.311) 11.442 10.686 ( 6.023 5.345 -0.600) 8.075 11.085 ( 8.191 -2.518 -1.485) 8.697 11.237 ( 5.756 -6.888 -2.912) 9.437 12.008 ( 1.965 0.336 2.571) 3.253 12.083 ( 1.406 1.121 0.642) 1.910 12.167 ( 3.225 -0.726 2.583) 4.195 12.222 ( 1.585 -1.217 2.001) 2.828 12.568 ( -3.425 -2.392 15.006) 15.577 12.877 ( 2.205 -8.924 0.726) 9.221 13.223 ( -0.846 1.696 -1.971) 2.735 13.580 ( -3.268 -0.869 -8.787) 9.415 13.933 ( -4.503 0.206 5.436) 7.062 14.092 ( -6.468 -0.444 7.304) 9.766 14.183 ( -8.507 10.365 -2.141) 13.578 14.410 ( -6.348 0.652 -1.687) 6.600 14.750 ( 0.031 0.119 1.714) 1.718 14.894 ( 1.367 1.080 -3.979) 4.344 15.240 ( -9.972 3.924 2.437) 10.990 15.557 ( 4.643 -2.312 -3.667) 6.352 15.755 ( -3.988 -1.350 -0.712) 4.270 15.975 ( -1.939 1.429 -2.979) 3.831 16.167 ( -0.031 -7.132 5.692) 9.126 16.386 ( 6.675 -7.463 0.113) 10.013 16.698 ( 3.004 3.457 -0.439) 4.600 16.755 ( 9.675 -1.334 -4.457) 10.735 17.166 ( 0.804 -4.452 3.027) 5.443 17.282 ( 4.020 -3.213 -1.714) 5.425 17.449 ( 0.849 5.037 5.428) 7.454 17.818 ( 3.576 -0.136 -4.510) 5.757 17.988 ( 2.921 -1.375 3.032) 4.429 18.232 ( 1.499 0.215 -4.144) 4.412 18.454 ( -1.567 4.602 1.289) 5.030 18.560 ( -5.578 4.211 -0.922) 7.050 18.747 ( -1.849 -3.451 1.660) 4.253 18.890 ( 1.431 -6.600 -2.398) 7.166 19.170 ( 1.857 5.403 0.811) 5.771 19.421 ( 2.655 7.530 -8.491) 11.655 19.679 ( 2.794 -1.872 -0.608) 3.418 19.871 ( 4.081 -0.046 -5.450) 6.809 20.166 ( 2.935 6.717 4.790) 8.757 20.494 ( 1.899 -0.165 0.581) 1.993 20.646 ( -3.635 2.782 -5.316) 7.015 20.774 ( -0.196 0.044 -8.151) 8.153 21.296 ( -0.738 -1.372 2.032) 2.561 21.336 ( -2.358 -4.521 4.969) 7.120 21.727 ( -8.162 1.817 7.877) 11.488 22.001 ( -2.703 -5.593 -2.442) 6.675 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.22 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 21.503 5.245 8.872) 23.846 1.464 ( 19.814 10.441 11.400) 25.131 2.165 ( 3.595 -5.633 1.609) 6.874 2.261 ( -1.338 3.006 -5.114) 6.081 2.290 ( 6.533 -1.403 1.019) 6.759 2.545 ( 6.524 -11.653 0.274) 13.358 2.627 ( 20.339 7.871 4.838) 22.339 2.785 ( -0.655 -3.159 -1.269) 3.467 2.885 ( -2.256 0.273 -2.440) 3.334 3.000 ( -2.143 0.991 0.817) 2.498 3.095 ( -0.698 -3.350 0.987) 3.561 3.203 ( -0.748 0.335 -3.340) 3.439 3.279 ( -1.501 1.077 3.366) 3.839 3.304 ( -5.806 3.922 -0.620) 7.034 3.346 ( -1.748 1.350 -4.254) 4.793 3.533 ( -4.310 5.652 3.200) 7.795 3.636 ( 2.479 -0.637 1.948) 3.217 3.680 ( -7.816 0.224 -0.664) 7.847 3.802 ( -2.580 -0.793 -3.001) 4.036 3.913 ( -2.233 -1.913 -2.036) 3.576 3.978 ( -1.996 0.243 0.584) 2.094 4.267 ( 0.196 -0.805 -4.502) 4.577 4.418 ( 0.719 -1.605 -4.603) 4.928 4.497 ( 1.173 -2.380 1.902) 3.265 4.553 ( -1.740 -2.761 1.160) 3.464 4.599 ( -1.056 6.631 0.068) 6.715 4.903 ( -2.006 3.999 -7.156) 8.439 5.097 ( -1.019 -1.792 -4.756) 5.184 5.233 ( 4.623 3.937 1.317) 6.214 5.326 ( -0.260 6.441 2.083) 6.774 5.404 ( -4.484 0.497 3.797) 5.897 5.563 ( 1.394 -1.379 1.729) 2.614 5.643 ( 1.293 -2.139 1.473) 2.901 5.701 ( -0.463 2.354 0.120) 2.402 5.786 ( 0.653 3.874 -0.179) 3.933 5.894 ( 1.454 -1.379 -0.617) 2.098 5.942 ( 3.461 -2.723 -2.736) 5.184 6.032 ( 2.439 -1.642 0.834) 3.056 6.129 ( -3.604 -1.119 2.255) 4.396 6.359 ( -7.160 -6.289 -2.628) 9.885 7.160 ( 1.839 0.365 3.128) 3.647 7.301 ( 0.232 -0.138 -0.592) 0.651 7.432 ( -1.518 -0.008 1.268) 1.978 7.478 ( -0.460 -0.219 1.285) 1.382 7.603 ( -0.386 0.808 2.693) 2.838 7.729 ( 0.901 2.363 -0.380) 2.557 7.921 ( -0.149 -2.097 2.709) 3.429 8.137 ( -1.890 -5.208 -1.921) 5.864 8.295 ( -2.771 0.106 2.040) 3.443 8.475 ( -4.433 2.562 -1.720) 5.401 8.739 ( -2.575 -9.558 1.447) 10.004 8.850 ( -4.848 -6.279 -0.632) 7.957 9.400 ( 1.778 1.080 1.355) 2.483 9.493 ( -1.102 2.126 -0.207) 2.404 9.533 ( -0.237 2.614 -1.138) 2.860 9.606 ( 1.525 4.307 -1.969) 4.975 9.950 ( 3.765 0.207 0.313) 3.784 10.007 ( 4.638 -0.180 -0.597) 4.680 10.082 ( 4.369 0.380 -1.044) 4.508 10.200 ( 3.109 -3.349 -4.104) 6.142 10.819 ( 8.394 6.909 0.445) 10.881 10.828 ( 6.975 5.330 0.383) 8.786 11.236 ( 6.229 -1.894 -0.831) 6.564 11.363 ( 5.415 -4.124 -4.987) 8.438 12.077 ( 4.503 0.120 3.309) 5.589 12.135 ( 3.813 1.584 1.155) 4.287 12.227 ( 2.726 -2.212 3.852) 5.212 12.284 ( 3.731 -0.327 0.497) 3.778 12.514 ( -1.285 3.992 8.890) 9.830 12.885 ( -1.875 -1.397 -1.637) 2.855 13.220 ( 0.614 -6.345 0.248) 6.379 13.461 ( -7.270 -5.929 -4.614) 10.455 13.860 ( -1.188 2.581 2.816) 4.001 13.966 ( -5.012 4.367 0.617) 6.676 14.085 ( -3.766 2.936 2.012) 5.182 14.279 ( -5.794 -0.087 -1.871) 6.089 14.684 ( -4.419 1.994 4.400) 6.547 14.888 ( -2.560 -1.408 -0.011) 2.922 15.057 ( -6.577 5.009 0.416) 8.278 15.507 ( -9.792 -5.505 -11.121) 15.807 15.766 ( 5.500 2.241 3.153) 6.724 16.001 ( 3.168 -1.933 0.318) 3.725 16.164 ( 0.635 -0.116 5.414) 5.453 16.528 ( 6.221 -7.358 -2.509) 9.957 16.793 ( 6.016 2.573 -2.162) 6.891 16.916 ( 6.386 2.436 -5.226) 8.604 17.191 ( 1.198 -3.311 2.280) 4.195 17.311 ( -0.048 0.554 0.742) 0.927 17.508 ( 4.481 5.257 4.842) 8.436 17.889 ( 2.353 -0.939 -2.804) 3.779 18.051 ( 2.973 -2.331 2.475) 4.517 18.265 ( 0.512 -4.711 -3.232) 5.736 18.445 ( 1.333 3.698 0.914) 4.036 18.488 ( -1.849 0.196 -0.165) 1.867 18.659 ( -6.250 -1.552 1.882) 6.709 18.859 ( -3.655 -10.052 -2.567) 10.999 19.195 ( 0.761 6.412 1.083) 6.547 19.444 ( -1.611 7.432 -8.227) 11.203 19.724 ( 2.869 -3.110 5.217) 6.717 19.988 ( 6.461 -1.492 -5.354) 8.522 20.260 ( 5.534 2.443 2.362) 6.494 20.514 ( -1.468 0.337 0.639) 1.636 20.566 ( -2.060 3.554 -3.102) 5.148 20.758 ( -1.764 -1.791 -7.171) 7.599 21.241 ( -3.237 -1.014 5.920) 6.823 21.316 ( -0.181 -2.270 1.979) 3.017 21.604 ( -4.193 4.055 4.011) 7.079 21.890 ( -7.136 -3.586 -3.406) 8.682 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 14.110 4.811 3.246) 15.257 1.869 ( 18.668 2.153 5.589) 19.605 2.083 ( -7.754 0.258 2.944) 8.298 2.299 ( 5.394 -4.320 1.721) 7.122 2.426 ( 5.256 -2.492 -1.135) 5.926 2.608 ( 1.211 -7.913 -1.750) 8.194 2.679 ( -5.675 2.543 -5.805) 8.507 2.786 ( -1.964 -4.037 -0.332) 4.502 2.924 ( -5.133 0.866 1.669) 5.466 2.968 ( 2.375 1.289 1.096) 2.916 3.053 ( -3.255 -0.836 -1.324) 3.612 3.145 ( -5.987 -0.260 -1.104) 6.093 3.196 ( -0.759 -0.124 -3.639) 3.719 3.299 ( -4.204 -0.159 -2.691) 4.994 3.351 ( 0.463 8.110 -3.648) 8.905 3.477 ( -5.573 -0.813 -0.605) 5.665 3.553 ( 5.849 5.013 5.802) 9.643 3.687 ( -1.876 -0.567 -1.370) 2.391 3.814 ( 7.018 -0.951 0.511) 7.101 3.933 ( 5.013 -0.085 0.060) 5.014 3.985 ( 2.919 1.199 2.091) 3.786 4.270 ( 0.692 -0.084 0.069) 0.701 4.429 ( -1.888 3.140 0.362) 3.682 4.446 ( -1.540 1.734 -0.690) 2.420 4.562 ( 1.171 -0.509 4.445) 4.625 4.619 ( 2.009 -3.331 0.324) 3.903 4.886 ( -0.200 2.256 -3.449) 4.126 5.072 ( -1.302 0.085 -5.384) 5.540 5.254 ( -4.501 1.484 3.146) 5.688 5.324 ( 0.552 5.590 2.727) 6.244 5.378 ( 3.253 6.887 1.198) 7.710 5.556 ( -5.329 -0.559 -1.241) 5.500 5.575 ( -1.827 1.017 2.789) 3.486 5.697 ( -2.085 -2.601 -0.259) 3.343 5.807 ( 1.961 1.722 -0.889) 2.758 5.925 ( 1.609 -1.906 -0.972) 2.677 6.009 ( 1.752 -2.490 -1.024) 3.212 6.066 ( 2.162 -5.219 0.901) 5.721 6.131 ( 2.128 -2.631 -1.037) 3.539 6.192 ( -7.633 -3.474 -3.605) 9.128 7.225 ( 3.706 0.702 2.874) 4.742 7.319 ( 1.772 2.017 1.233) 2.955 7.423 ( -0.051 0.372 0.770) 0.857 7.497 ( 2.349 -0.044 -0.270) 2.365 7.572 ( -2.586 0.261 4.157) 4.903 7.720 ( -1.962 2.130 -0.319) 2.914 7.903 ( -1.287 -2.788 1.135) 3.274 8.044 ( -5.555 -5.013 -1.565) 7.645 8.255 ( -0.784 1.783 1.897) 2.719 8.404 ( -3.086 1.621 -1.199) 3.686 8.700 ( -1.330 -8.442 0.180) 8.548 8.759 ( -3.507 -5.956 -0.759) 6.953 9.438 ( 1.329 2.020 1.317) 2.753 9.486 ( 0.784 4.493 0.220) 4.566 9.518 ( -0.893 4.060 0.119) 4.159 9.640 ( 1.134 3.490 -2.571) 4.481 10.012 ( 2.713 -0.712 0.726) 2.897 10.087 ( 2.482 -1.236 -0.870) 2.906 10.178 ( 4.405 -0.475 -1.496) 4.677 10.252 ( 1.876 -2.270 -3.894) 4.882 10.946 ( 4.476 4.530 1.288) 6.497 10.961 ( 4.724 5.869 1.095) 7.613 11.342 ( 4.056 -2.027 -0.551) 4.568 11.440 ( 1.904 -3.018 -3.915) 5.298 12.171 ( 4.192 -0.034 4.348) 6.040 12.235 ( 4.777 -0.398 0.620) 4.834 12.308 ( 4.924 -0.746 2.095) 5.403 12.341 ( 2.305 0.012 1.057) 2.535 12.526 ( 2.122 5.846 3.166) 6.979 12.797 ( -6.157 3.775 -2.543) 7.657 13.243 ( 1.305 -9.924 1.659) 10.146 13.336 ( -4.118 -9.484 0.457) 10.349 13.853 ( -1.100 3.874 0.497) 4.058 13.894 ( -0.508 4.166 0.241) 4.204 14.010 ( -3.528 2.718 1.984) 4.875 14.166 ( -5.356 0.026 -1.175) 5.483 14.622 ( -0.828 2.127 3.326) 4.034 14.800 ( -4.946 -0.144 0.905) 5.030 14.975 ( -1.915 1.249 -1.729) 2.866 15.278 ( -11.021 -3.826 -9.911) 15.307 15.889 ( 5.608 1.142 3.107) 6.512 16.045 ( 0.641 -1.688 5.147) 5.454 16.228 ( 5.636 1.440 1.032) 5.907 16.602 ( 0.111 -5.849 -4.379) 7.307 16.919 ( 5.558 1.923 -3.604) 6.898 17.023 ( 3.278 4.698 -6.877) 8.950 17.222 ( 2.843 -1.449 4.596) 5.596 17.337 ( 2.430 -2.724 3.268) 4.900 17.617 ( 5.898 6.275 3.780) 9.405 17.896 ( -1.618 0.356 -1.380) 2.156 18.104 ( 2.304 -4.800 1.947) 5.669 18.270 ( 0.905 -1.249 -2.382) 2.838 18.440 ( -3.196 -1.439 1.479) 3.804 18.489 ( -0.772 -0.406 0.662) 1.095 18.541 ( -1.584 0.479 0.005) 1.655 18.746 ( -7.152 -10.440 -3.393) 13.102 19.218 ( 1.624 6.417 1.119) 6.713 19.374 ( -3.764 10.993 -3.584) 12.159 19.804 ( 4.631 -5.333 2.874) 7.626 20.098 ( 2.468 -6.859 -4.302) 8.464 20.370 ( 4.827 0.339 0.823) 4.908 20.456 ( -1.576 3.341 -1.706) 4.069 20.564 ( 0.244 2.596 0.220) 2.616 20.700 ( -3.661 -2.013 -3.296) 5.321 21.205 ( -0.007 1.364 5.161) 5.338 21.307 ( -0.803 -0.604 1.396) 1.720 21.537 ( -2.287 2.173 1.166) 3.363 21.734 ( -7.458 -2.226 -3.113) 8.382 ======================= Grid point 58 (25/45) ======================= q-point: ( 0.44 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -0.729 3.603 2.414) 4.398 1.921 ( -3.473 3.902 2.719) 5.889 2.257 ( 14.057 -2.538 0.041) 14.285 2.401 ( 2.462 -4.003 0.529) 4.730 2.527 ( 3.444 -0.990 0.869) 3.687 2.574 ( 0.857 1.411 -3.053) 3.471 2.679 ( -2.614 -1.710 -2.152) 3.793 2.738 ( -2.099 -1.393 -0.205) 2.528 2.818 ( 0.914 -0.163 1.407) 1.685 2.931 ( -4.731 2.393 1.756) 5.585 2.981 ( -3.380 0.584 -1.091) 3.600 3.031 ( -2.837 -0.898 1.566) 3.362 3.146 ( -5.383 -4.548 -3.071) 7.687 3.149 ( -4.258 2.185 -1.212) 4.937 3.414 ( 5.548 3.086 -5.004) 8.083 3.483 ( 1.958 2.670 -2.251) 4.004 3.578 ( -1.874 2.104 -1.344) 3.121 3.625 ( -3.420 3.156 0.027) 4.654 3.912 ( 3.313 -2.225 -1.757) 4.360 3.967 ( -1.193 -4.190 -1.579) 4.634 4.233 ( 10.887 0.197 4.105) 11.637 4.308 ( 2.389 -0.953 4.769) 5.418 4.381 ( -0.239 4.093 -0.903) 4.198 4.439 ( -1.935 4.263 -0.184) 4.686 4.585 ( 3.853 0.624 5.500) 6.744 4.663 ( 0.307 -5.113 2.605) 5.747 4.894 ( 2.111 -1.891 -0.333) 2.854 5.007 ( -6.315 -2.514 -1.687) 7.003 5.190 ( -0.106 5.240 1.664) 5.499 5.254 ( -5.774 5.700 3.011) 8.654 5.455 ( 3.611 7.268 0.589) 8.137 5.507 ( 0.184 4.731 0.963) 4.832 5.550 ( 0.163 -1.770 -1.226) 2.159 5.619 ( -4.469 -2.377 -0.864) 5.135 5.867 ( 3.689 0.032 -3.838) 5.324 5.938 ( -1.622 -2.156 -3.565) 4.471 6.024 ( 0.216 -1.982 -0.502) 2.055 6.043 ( -3.009 -1.622 -1.609) 3.778 6.141 ( 2.211 -5.342 0.386) 5.795 6.166 ( 0.123 -4.803 -0.273) 4.812 7.295 ( 2.954 2.346 2.399) 4.470 7.338 ( -0.844 3.850 1.197) 4.119 7.445 ( 2.252 0.267 2.673) 3.505 7.501 ( -3.122 1.315 3.997) 5.240 7.569 ( 3.864 -1.910 -0.411) 4.330 7.656 ( -3.966 -0.020 -0.530) 4.001 7.890 ( 0.810 -3.436 -0.341) 3.547 7.943 ( -3.964 -4.860 -1.033) 6.356 8.271 ( 2.245 3.014 1.149) 3.929 8.335 ( -3.483 2.471 -0.236) 4.277 8.686 ( 0.071 -6.588 -0.430) 6.603 8.705 ( -1.769 -5.994 -0.769) 6.297 9.452 ( 0.581 4.326 1.747) 4.702 9.473 ( -1.406 5.558 0.902) 5.803 9.561 ( 3.860 3.001 -0.493) 4.914 9.630 ( -2.202 3.064 -1.984) 4.263 10.068 ( 2.577 -1.744 0.199) 3.118 10.105 ( -0.638 -1.921 -0.461) 2.076 10.249 ( 2.322 -0.672 -2.587) 3.541 10.273 ( 0.003 -1.223 -3.488) 3.696 11.010 ( 1.740 4.386 1.564) 4.971 11.019 ( 1.029 4.798 1.526) 5.139 11.408 ( 2.497 -2.558 -0.968) 3.703 11.446 ( -1.010 -2.904 -2.130) 3.740 12.244 ( 2.749 0.341 3.715) 4.634 12.282 ( -0.583 -0.026 2.174) 2.251 12.382 ( 4.110 -1.668 -0.141) 4.438 12.424 ( 1.953 -1.789 -0.430) 2.683 12.577 ( 2.937 6.520 0.845) 7.201 12.665 ( -5.675 5.935 -1.067) 8.281 13.264 ( 0.809 -10.819 1.994) 11.030 13.285 ( -1.355 -10.231 1.965) 10.505 13.846 ( 1.511 5.268 1.767) 5.759 13.899 ( -1.987 3.082 1.740) 4.058 13.967 ( 1.714 3.354 -0.118) 3.769 14.054 ( -5.311 1.198 -0.746) 5.495 14.645 ( 2.479 1.351 1.464) 3.180 14.709 ( -3.670 0.868 0.995) 3.901 14.975 ( 2.287 -1.767 -4.041) 4.968 15.079 ( -7.665 -2.993 -7.319) 11.012 15.984 ( 3.484 1.185 4.232) 5.608 16.035 ( -1.464 0.888 5.526) 5.785 16.376 ( 8.008 -1.389 -1.676) 8.298 16.532 ( -6.275 -3.683 -3.704) 8.165 17.008 ( 2.935 2.726 -3.656) 5.423 17.044 ( -0.631 3.478 -5.301) 6.371 17.315 ( 4.713 -2.636 4.200) 6.841 17.370 ( -0.183 -4.098 2.978) 5.069 17.740 ( 5.541 6.424 2.070) 8.732 17.837 ( -3.812 3.633 0.261) 5.272 18.166 ( 4.061 -3.942 0.931) 5.736 18.266 ( -4.094 0.210 -1.479) 4.358 18.375 ( 1.753 0.055 1.091) 2.065 18.456 ( -3.028 -4.031 -0.990) 5.138 18.557 ( 0.960 -3.254 0.012) 3.393 18.603 ( -4.795 -6.381 -1.612) 8.143 19.260 ( 2.271 7.900 0.918) 8.271 19.310 ( -2.595 10.340 -0.160) 10.662 19.918 ( 6.362 -7.403 -1.511) 9.877 20.053 ( -5.767 -8.576 -4.134) 11.131 20.454 ( 3.090 0.859 0.485) 3.243 20.473 ( 1.470 0.476 0.746) 1.715 20.568 ( 0.679 2.926 -0.407) 3.031 20.619 ( -3.801 0.084 -0.934) 3.915 21.234 ( 2.335 2.148 3.366) 4.626 21.280 ( -1.823 1.326 2.006) 3.018 21.522 ( 1.270 -0.203 -0.667) 1.449 21.595 ( -5.527 -1.433 -2.119) 6.091 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 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| 1.339 ( 0.000 21.648 15.443) 26.592 1.439 ( 0.000 22.855 11.460) 25.568 1.815 ( 0.000 -17.148 15.433) 23.070 1.964 ( 0.000 -20.401 6.246) 21.336 2.308 ( 0.000 25.852 -0.649) 25.860 2.346 ( 0.000 16.626 -3.979) 17.096 2.552 ( 0.000 3.776 -6.689) 7.681 2.589 ( 0.000 2.137 -3.884) 4.433 2.728 ( 0.000 -12.315 -4.366) 13.066 2.948 ( 0.000 -11.933 1.225) 11.996 3.166 ( 0.000 -0.812 5.155) 5.218 3.218 ( 0.000 -3.888 5.881) 7.050 3.292 ( 0.000 5.518 3.636) 6.609 3.438 ( 0.000 2.925 -1.972) 3.528 3.512 ( 0.000 -2.976 1.540) 3.351 3.580 ( 0.000 -3.083 -0.960) 3.229 3.682 ( 0.000 -1.380 -1.049) 1.734 3.743 ( 0.000 -8.417 -1.129) 8.492 3.832 ( 0.000 4.724 3.331) 5.780 3.991 ( 0.000 -7.160 -0.068) 7.161 4.109 ( 0.000 5.545 1.479) 5.739 4.226 ( 0.000 -4.003 0.089) 4.004 4.280 ( 0.000 3.269 -7.397) 8.087 4.382 ( 0.000 -3.072 -1.454) 3.399 4.572 ( 0.000 7.447 -13.120) 15.086 4.828 ( 0.000 -12.386 -12.964) 17.930 4.946 ( 0.000 6.595 -7.878) 10.274 5.049 ( 0.000 -1.604 -4.508) 4.784 5.284 ( 0.000 7.723 5.335) 9.387 5.380 ( 0.000 0.784 1.071) 1.328 5.416 ( 0.000 0.918 1.968) 2.172 5.508 ( 0.000 -4.759 3.633) 5.987 5.622 ( 0.000 1.868 -0.372) 1.905 5.669 ( 0.000 -1.492 -3.164) 3.498 5.814 ( 0.000 2.232 0.394) 2.267 5.843 ( 0.000 0.718 -2.670) 2.764 5.949 ( 0.000 3.530 6.332) 7.249 6.025 ( 0.000 -1.496 2.451) 2.872 6.270 ( 0.000 0.449 3.475) 3.504 6.324 ( 0.000 -2.918 1.072) 3.109 7.219 ( 0.000 0.782 1.576) 1.759 7.252 ( 0.000 -1.153 0.443) 1.236 7.483 ( 0.000 0.893 1.433) 1.689 7.507 ( 0.000 -2.218 1.524) 2.691 7.637 ( 0.000 1.982 -1.098) 2.266 7.696 ( 0.000 -2.382 -1.248) 2.689 7.858 ( 0.000 0.729 2.450) 2.556 7.933 ( 0.000 -5.257 -0.137) 5.259 8.443 ( 0.000 7.143 3.259) 7.851 8.647 ( 0.000 -10.460 2.063) 10.662 8.782 ( 0.000 4.832 -5.134) 7.050 8.880 ( 0.000 -4.272 -3.906) 5.788 9.440 ( 0.000 2.251 1.667) 2.801 9.489 ( 0.000 -2.019 1.955) 2.811 9.536 ( 0.000 2.260 -0.013) 2.260 9.591 ( 0.000 -2.509 0.051) 2.510 9.834 ( 0.000 5.388 -0.107) 5.389 9.936 ( 0.000 2.638 -1.694) 3.136 9.961 ( 0.000 -5.389 -1.876) 5.706 9.983 ( 0.000 -1.945 -1.746) 2.613 10.738 ( 0.000 5.343 -1.265) 5.491 10.776 ( 0.000 5.354 -3.302) 6.290 10.897 ( 0.000 -1.105 1.148) 1.593 11.006 ( 0.000 -7.519 -1.338) 7.637 12.009 ( 0.000 1.813 1.826) 2.573 12.056 ( 0.000 -1.933 0.185) 1.942 12.144 ( 0.000 1.167 2.762) 2.998 12.176 ( 0.000 -1.431 2.752) 3.101 12.556 ( 0.000 2.602 11.857) 12.139 12.668 ( 0.000 -6.659 4.934) 8.288 13.406 ( 0.000 7.874 -7.996) 11.222 13.559 ( 0.000 -5.419 -10.602) 11.906 13.995 ( 0.000 2.927 9.527) 9.967 14.079 ( 0.000 -4.092 9.379) 10.233 14.503 ( 0.000 1.123 -1.440) 1.826 14.510 ( 0.000 0.496 -0.845) 0.979 14.771 ( 0.000 5.684 -1.646) 5.918 14.868 ( 0.000 -2.771 -3.299) 4.309 15.415 ( 0.000 1.794 -2.989) 3.486 15.451 ( 0.000 -1.558 -4.784) 5.031 15.818 ( 0.000 2.145 2.209) 3.079 15.922 ( 0.000 -7.354 6.001) 9.492 16.063 ( 0.000 2.378 -3.701) 4.399 16.154 ( 0.000 -5.799 -1.936) 6.114 16.668 ( 0.000 3.158 0.501) 3.198 16.699 ( 0.000 0.087 -0.228) 0.244 17.120 ( 0.000 -1.352 0.442) 1.422 17.125 ( 0.000 -1.932 -0.154) 1.938 17.545 ( 0.000 5.812 4.833) 7.559 17.687 ( 0.000 -6.733 1.076) 6.819 18.036 ( 0.000 6.612 -0.194) 6.615 18.172 ( 0.000 -5.252 -3.815) 6.491 18.621 ( 0.000 5.935 1.666) 6.164 18.706 ( 0.000 -2.048 1.515) 2.548 18.765 ( 0.000 1.014 -1.311) 1.657 18.786 ( 0.000 -0.898 -0.804) 1.206 19.270 ( 0.000 7.541 2.898) 8.079 19.436 ( 0.000 -6.366 4.623) 7.867 19.663 ( 0.000 5.964 -7.403) 9.506 19.787 ( 0.000 -4.523 -4.652) 6.488 20.314 ( 0.000 7.343 3.550) 8.156 20.434 ( 0.000 -3.461 1.664) 3.840 20.746 ( 0.000 2.672 -9.410) 9.782 20.785 ( 0.000 -0.708 -8.392) 8.422 21.275 ( 0.000 -0.656 3.103) 3.172 21.287 ( 0.000 -2.017 4.522) 4.951 21.828 ( 0.000 0.993 2.186) 2.401 21.892 ( 0.000 -4.410 0.440) 4.432 ======================= Grid point 64 (27/45) ======================= q-point: ( 0.11 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 6.099 20.342 14.798) 25.884 1.489 ( 7.999 21.575 10.356) 25.233 1.851 ( 3.343 -15.527 14.441) 21.466 2.005 ( 3.471 -21.523 5.923) 22.591 2.336 ( 2.816 12.937 -7.213) 15.077 2.434 ( 4.222 13.935 -6.000) 15.749 2.539 ( 1.697 -0.453 -6.080) 6.328 2.675 ( 6.452 2.985 -1.994) 7.384 2.770 ( 4.217 -5.149 -2.165) 6.998 2.968 ( 1.792 -8.443 0.214) 8.634 3.122 ( -3.994 0.623 5.108) 6.514 3.181 ( -2.929 -4.418 6.064) 8.054 3.329 ( 3.379 7.234 3.215) 8.607 3.435 ( -1.022 3.799 -4.310) 5.836 3.490 ( -2.137 1.783 1.518) 3.170 3.572 ( -0.103 -3.757 2.665) 4.607 3.666 ( -1.188 -1.917 -1.436) 2.674 3.719 ( -1.390 -5.343 -2.214) 5.948 3.829 ( -1.182 1.709 1.702) 2.686 3.954 ( -4.224 -5.151 -2.184) 7.011 4.083 ( -2.062 4.600 1.564) 5.278 4.196 ( -1.318 -6.040 1.235) 6.304 4.287 ( 0.625 2.000 -3.692) 4.245 4.388 ( 0.289 -4.691 -0.292) 4.709 4.613 ( 3.128 9.089 -12.444) 15.724 4.851 ( 1.252 -7.391 -10.550) 12.942 4.908 ( -2.911 4.617 -6.803) 8.722 5.026 ( -2.411 -3.066 -4.056) 5.627 5.297 ( 1.477 7.903 3.052) 8.599 5.381 ( 1.165 1.411 2.074) 2.766 5.470 ( 3.250 -0.961 1.989) 3.929 5.500 ( 0.527 -4.036 2.295) 4.673 5.592 ( -1.639 4.315 2.682) 5.338 5.689 ( 1.162 -2.962 0.387) 3.206 5.825 ( 0.818 0.843 -1.740) 2.100 5.859 ( 1.124 -0.798 -2.448) 2.810 5.950 ( -0.193 4.812 4.689) 6.722 6.029 ( -0.135 -0.819 2.283) 2.429 6.216 ( -4.785 1.230 1.912) 5.298 6.296 ( -2.960 -5.398 -0.732) 6.199 7.189 ( -1.500 2.153 2.460) 3.596 7.254 ( -0.237 -3.086 0.971) 3.243 7.469 ( -1.697 0.155 0.079) 1.706 7.484 ( -0.980 -0.713 0.357) 1.263 7.645 ( 0.706 2.908 0.849) 3.110 7.712 ( 1.684 -1.925 0.048) 2.558 7.876 ( 1.384 1.223 1.269) 2.241 7.972 ( 2.647 -6.484 -0.802) 7.049 8.420 ( -2.268 6.859 3.138) 7.877 8.600 ( -4.888 -8.001 2.070) 9.602 8.708 ( -5.204 3.227 -3.061) 6.845 8.806 ( -5.412 -5.248 -2.084) 7.822 9.417 ( -0.098 2.740 2.094) 3.450 9.481 ( -0.272 -2.714 1.540) 3.132 9.584 ( 2.501 2.236 -1.948) 3.879 9.614 ( 1.557 -0.410 -1.459) 2.172 9.892 ( 4.714 4.253 -0.855) 6.406 9.961 ( 1.837 1.359 -0.619) 2.367 9.995 ( 2.897 -2.382 -2.182) 4.339 10.026 ( 3.638 -4.190 -1.642) 5.787 10.814 ( 6.314 5.363 -0.487) 8.298 10.828 ( 5.665 5.738 -1.261) 8.161 11.021 ( 9.016 -2.019 -1.558) 9.370 11.086 ( 7.190 -6.488 -1.951) 9.879 12.029 ( 2.023 1.743 2.466) 3.634 12.077 ( 1.953 -2.102 0.790) 2.976 12.158 ( 1.395 1.200 2.722) 3.286 12.197 ( 1.995 -1.780 1.941) 3.304 12.586 ( 2.589 3.876 10.337) 11.339 12.705 ( 3.574 -6.659 4.744) 8.923 13.338 ( -6.194 6.953 -6.789) 11.524 13.491 ( -6.621 -6.487 -9.461) 13.245 13.967 ( -2.411 3.013 8.203) 9.066 14.041 ( -3.108 -3.310 7.992) 9.192 14.350 ( -9.472 4.670 -2.758) 10.915 14.408 ( -7.763 -1.084 -2.190) 8.138 14.799 ( -0.143 3.756 1.884) 4.205 14.876 ( -0.416 -2.601 -0.378) 2.661 15.341 ( -5.866 5.126 -2.888) 8.308 15.460 ( -1.327 -5.649 -6.282) 8.552 15.798 ( -0.198 4.634 3.594) 5.868 15.926 ( -1.369 -6.218 3.680) 7.354 16.102 ( 4.806 2.706 -2.763) 6.169 16.218 ( 5.786 -7.192 -2.458) 9.552 16.742 ( 4.220 1.896 0.114) 4.628 16.770 ( 7.527 0.061 0.115) 7.528 17.129 ( 1.855 1.183 0.148) 2.205 17.196 ( 4.722 -4.193 -1.782) 6.562 17.576 ( 2.782 6.502 4.200) 8.225 17.725 ( 3.479 -6.864 0.752) 7.731 18.042 ( 0.413 5.548 0.081) 5.564 18.168 ( -0.514 -5.175 -2.767) 5.891 18.576 ( -3.231 5.075 1.213) 6.137 18.655 ( -4.913 1.331 0.648) 5.132 18.678 ( -4.632 0.097 0.236) 4.639 18.775 ( -2.981 -4.843 -1.239) 5.821 19.315 ( 3.004 7.367 2.879) 8.460 19.456 ( 1.832 -4.304 3.400) 5.783 19.694 ( 2.191 4.619 -4.779) 6.998 19.815 ( 2.999 -5.071 -5.047) 7.758 20.327 ( 1.197 7.405 3.317) 8.202 20.455 ( 1.573 -3.895 1.695) 4.530 20.714 ( -2.918 2.971 -7.747) 8.795 20.762 ( -1.958 -1.341 -7.906) 8.255 21.264 ( -1.404 -0.994 3.966) 4.323 21.271 ( -0.623 -1.479 3.625) 3.964 21.782 ( -3.523 3.391 1.780) 5.203 21.878 ( -2.169 -5.309 -0.759) 5.785 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.22 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 10.819 14.515 10.203) 20.781 1.751 ( 14.372 14.611 8.920) 22.352 1.935 ( 4.453 -14.184 9.882) 17.851 2.090 ( 4.383 -15.239 4.909) 16.599 2.378 ( 1.099 4.793 -7.530) 8.993 2.452 ( 0.064 1.307 -5.440) 5.595 2.656 ( 5.459 -0.134 -6.461) 8.460 2.762 ( 1.767 -4.873 -3.552) 6.284 2.902 ( 6.361 4.680 0.055) 7.898 2.992 ( -2.142 -2.268 1.581) 3.497 3.048 ( -0.103 0.658 2.362) 2.454 3.128 ( -1.043 -5.760 0.599) 5.885 3.331 ( -6.486 3.588 0.227) 7.416 3.386 ( -4.622 0.670 -4.285) 6.338 3.496 ( 5.125 9.981 2.730) 11.547 3.583 ( -0.273 -0.176 0.674) 0.748 3.619 ( -2.543 -1.338 0.473) 2.912 3.695 ( -1.683 2.034 -1.511) 3.042 3.791 ( -1.655 -2.001 -0.715) 2.693 3.851 ( -2.595 -1.861 -3.728) 4.908 4.050 ( -0.337 5.108 3.085) 5.976 4.205 ( 1.527 -7.707 4.055) 8.842 4.311 ( 1.981 -0.477 0.166) 2.044 4.394 ( 0.439 -6.038 1.687) 6.284 4.665 ( 1.460 11.725 -7.663) 14.083 4.806 ( -3.432 8.433 -2.020) 9.326 4.909 ( 0.886 -5.068 -8.509) 9.943 4.970 ( -2.093 -8.198 -3.885) 9.310 5.325 ( 0.250 5.445 3.147) 6.294 5.400 ( -0.293 1.140 2.636) 2.887 5.492 ( -0.190 0.230 2.305) 2.324 5.541 ( 1.666 -3.886 1.689) 4.552 5.604 ( 3.641 6.751 3.089) 8.269 5.746 ( 3.380 -1.562 -0.719) 3.792 5.822 ( -1.202 -1.187 -0.565) 1.781 5.876 ( 0.496 -3.610 -1.741) 4.039 5.918 ( -2.902 6.043 2.826) 7.275 6.010 ( -1.322 -0.763 1.201) 1.942 6.110 ( -4.372 0.334 -1.748) 4.721 6.203 ( -5.431 -7.009 -3.070) 9.383 7.190 ( 1.923 2.452 3.219) 4.480 7.257 ( 1.137 -3.282 2.385) 4.213 7.448 ( -0.128 1.125 -1.087) 1.569 7.468 ( -0.356 -0.708 -0.430) 0.901 7.656 ( -0.000 4.281 2.346) 4.881 7.755 ( 1.896 -2.577 0.855) 3.311 7.886 ( -1.170 1.879 -0.078) 2.215 7.997 ( -1.045 -6.721 -1.611) 6.990 8.358 ( -3.085 5.282 2.959) 6.795 8.483 ( -4.845 -4.284 2.265) 6.853 8.611 ( -3.770 0.568 -1.547) 4.115 8.703 ( -4.476 -6.272 -1.508) 7.851 9.444 ( 2.240 2.633 2.037) 4.013 9.496 ( 1.654 -1.631 1.511) 2.771 9.609 ( 0.810 3.746 -1.964) 4.306 9.659 ( 2.098 -0.112 -2.541) 3.297 9.980 ( 2.539 2.384 -0.829) 3.580 10.010 ( 2.953 0.430 -1.216) 3.223 10.064 ( 4.050 -1.074 -0.677) 4.245 10.110 ( 4.147 -4.325 -2.666) 6.559 10.955 ( 6.858 5.785 0.752) 9.004 10.983 ( 7.617 5.165 -0.140) 9.204 11.186 ( 6.464 -1.354 -1.634) 6.803 11.251 ( 6.975 -5.623 -3.508) 9.622 12.094 ( 4.095 1.453 3.264) 5.435 12.135 ( 3.530 -1.906 1.825) 4.408 12.209 ( 3.695 1.368 1.970) 4.405 12.253 ( 3.276 -2.190 0.981) 4.061 12.648 ( 3.079 7.471 7.054) 10.726 12.802 ( 5.091 -6.046 3.639) 8.701 13.182 ( -7.970 2.700 -4.163) 9.388 13.302 ( -10.357 -7.442 -5.514) 13.894 13.923 ( -1.193 3.153 4.224) 5.404 13.982 ( -2.245 -1.783 3.753) 4.723 14.187 ( -6.283 4.665 -1.407) 7.951 14.259 ( -6.201 -1.956 -1.922) 6.780 14.751 ( -3.663 3.878 3.902) 6.609 14.834 ( -3.300 -3.388 2.383) 5.296 15.196 ( -7.552 7.273 -3.883) 11.181 15.360 ( -8.036 -7.542 -7.994) 13.615 15.830 ( 3.466 3.682 3.676) 6.252 15.922 ( 1.682 -4.486 3.921) 6.191 16.221 ( 5.568 4.936 -1.248) 7.545 16.360 ( 6.767 -7.523 -2.703) 10.473 16.845 ( 5.680 3.368 0.074) 6.604 16.930 ( 7.277 -3.070 0.931) 7.953 17.174 ( 2.133 3.714 -2.843) 5.140 17.282 ( 2.874 -4.198 -3.410) 6.125 17.652 ( 4.493 7.670 3.796) 9.665 17.814 ( 4.618 -6.318 1.006) 7.890 18.039 ( -1.012 2.991 0.620) 3.218 18.150 ( -0.837 -5.903 -1.185) 6.078 18.515 ( -2.975 3.327 0.761) 4.527 18.551 ( -3.669 3.890 0.013) 5.347 18.606 ( -2.636 -2.383 0.460) 3.583 18.684 ( -5.012 -6.329 -1.252) 8.169 19.355 ( 1.084 7.640 2.459) 8.099 19.496 ( 1.688 -4.027 1.160) 4.518 19.737 ( 1.516 5.823 -1.622) 6.232 19.891 ( 3.311 -6.804 -4.063) 8.589 20.359 ( 1.859 5.943 2.264) 6.626 20.476 ( 0.087 -4.018 0.876) 4.113 20.651 ( -2.443 3.447 -4.600) 6.245 20.711 ( -2.711 -2.363 -5.413) 6.499 21.237 ( -0.610 0.809 4.162) 4.283 21.270 ( 0.422 -1.942 2.554) 3.237 21.697 ( -4.638 4.396 0.471) 6.407 21.796 ( -5.410 -4.662 -1.853) 7.378 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 12.393 5.054 4.748) 14.201 1.996 ( 4.797 -1.147 5.887) 7.680 2.027 ( 6.446 2.542 4.032) 8.017 2.178 ( 4.956 -6.309 3.497) 8.752 2.427 ( 3.912 1.247 -0.293) 4.117 2.471 ( 3.696 -3.679 -2.112) 5.626 2.709 ( -0.835 0.946 -4.470) 4.644 2.744 ( -2.567 -0.710 -4.091) 4.881 2.929 ( -3.386 0.145 -0.878) 3.501 2.967 ( 0.023 -2.073 0.509) 2.135 3.057 ( 0.247 2.979 -0.635) 3.056 3.146 ( -1.194 -1.554 -2.012) 2.809 3.168 ( -6.757 0.031 -2.268) 7.127 3.233 ( -8.426 -4.196 -1.453) 9.525 3.493 ( -1.492 3.362 -1.394) 3.933 3.558 ( -1.380 5.159 -3.307) 6.281 3.604 ( -1.452 0.190 1.289) 1.951 3.723 ( 2.922 2.694 -2.569) 4.732 3.779 ( 1.088 -1.402 1.201) 2.143 3.863 ( 0.970 -3.240 -1.315) 3.628 4.107 ( 6.421 7.035 4.884) 10.704 4.239 ( 2.118 -2.934 6.423) 7.372 4.372 ( 3.198 -3.253 1.548) 4.817 4.411 ( 1.542 -4.414 2.437) 5.273 4.682 ( 0.452 11.887 -2.319) 12.119 4.745 ( -2.571 8.603 -0.884) 9.022 4.877 ( -3.344 -3.585 -1.446) 5.111 4.960 ( -0.226 -10.384 -6.205) 12.098 5.303 ( -1.183 4.668 3.472) 5.937 5.383 ( -0.680 -0.373 2.483) 2.601 5.495 ( -1.078 0.698 0.206) 1.300 5.536 ( -1.912 -2.701 -0.034) 3.310 5.681 ( 2.523 8.838 1.205) 9.269 5.718 ( -3.152 5.097 0.023) 5.993 5.844 ( 0.044 -0.408 -1.270) 1.335 5.864 ( 1.479 -1.702 0.646) 2.345 5.920 ( 2.446 -5.189 0.811) 5.794 5.985 ( -0.902 -3.174 -0.209) 3.306 6.051 ( -1.584 -1.812 -2.545) 3.503 6.101 ( -3.970 -4.145 -3.727) 6.843 7.261 ( 4.408 2.355 3.368) 6.026 7.314 ( 4.168 -2.089 2.845) 5.462 7.449 ( -0.067 1.399 -0.294) 1.432 7.477 ( 1.043 -1.320 -0.155) 1.690 7.638 ( -1.633 5.891 2.272) 6.522 7.771 ( -0.712 -1.999 0.405) 2.160 7.821 ( -4.407 -0.056 -0.518) 4.438 7.922 ( -5.501 -5.856 -1.465) 8.167 8.325 ( 0.216 4.710 2.307) 5.249 8.425 ( -1.162 -2.042 1.349) 2.709 8.555 ( -1.751 -1.844 -1.229) 2.824 8.623 ( -3.107 -5.719 -1.437) 6.665 9.498 ( 2.723 2.981 1.794) 4.418 9.540 ( 2.561 -0.243 1.494) 2.975 9.623 ( 0.175 5.168 -1.145) 5.296 9.689 ( 0.727 -0.136 -2.194) 2.315 10.011 ( 1.019 1.098 0.119) 1.503 10.050 ( 0.894 -1.944 -0.498) 2.197 10.160 ( 4.436 -0.440 -1.979) 4.878 10.189 ( 3.314 -2.890 -3.238) 5.461 11.075 ( 4.410 6.130 1.167) 7.641 11.107 ( 4.054 5.369 0.613) 6.755 11.284 ( 3.127 -2.104 -1.234) 3.966 11.344 ( 2.101 -5.450 -2.821) 6.486 12.187 ( 4.487 1.357 3.223) 5.689 12.219 ( 4.350 -1.270 1.803) 4.877 12.298 ( 3.901 0.347 1.198) 4.096 12.322 ( 3.324 -1.491 0.864) 3.744 12.705 ( 2.422 10.108 3.265) 10.895 12.882 ( 1.405 0.029 0.347) 1.448 13.029 ( -5.691 -5.257 -0.352) 7.756 13.129 ( -5.553 -8.762 -1.371) 10.464 13.919 ( 0.463 2.499 1.528) 2.965 13.950 ( -0.833 0.170 1.318) 1.568 14.086 ( -3.505 3.819 0.015) 5.184 14.150 ( -4.516 -1.774 -0.931) 4.940 14.686 ( -1.828 3.549 3.277) 5.165 14.763 ( -3.020 -3.083 2.364) 4.921 15.046 ( -6.493 5.039 -4.168) 9.215 15.169 ( -9.377 -5.772 -7.251) 13.184 15.925 ( 5.068 2.188 3.887) 6.751 15.985 ( 3.809 -3.169 4.982) 7.026 16.309 ( 2.872 5.633 -1.119) 6.421 16.453 ( 1.566 -7.256 -2.826) 7.943 16.972 ( 6.303 3.636 -0.748) 7.315 17.074 ( 6.795 -4.337 1.514) 8.202 17.204 ( 0.324 5.164 -5.523) 7.568 17.312 ( 0.252 -2.630 -2.299) 3.502 17.760 ( 5.611 6.870 3.159) 9.416 17.907 ( 4.303 -2.963 1.184) 5.357 18.004 ( -1.675 0.659 1.839) 2.573 18.151 ( 0.893 -8.483 -1.056) 8.595 18.444 ( -3.360 2.809 1.129) 4.522 18.497 ( -2.385 -0.630 0.147) 2.471 18.554 ( -3.020 0.449 -0.877) 3.176 18.589 ( -3.763 -3.898 -1.221) 5.554 19.386 ( 2.418 8.471 1.855) 9.002 19.532 ( 1.814 -1.240 -0.701) 2.307 19.733 ( -1.595 3.816 0.284) 4.146 19.916 ( -1.478 -9.531 -3.146) 10.145 20.407 ( 2.720 2.763 1.098) 4.030 20.468 ( -0.149 -2.056 -0.298) 2.082 20.624 ( -0.484 2.415 -1.940) 3.136 20.662 ( -1.957 -1.374 -2.660) 3.577 21.246 ( 1.363 2.116 3.511) 4.320 21.286 ( 1.035 -1.427 2.252) 2.860 21.597 ( -4.693 3.210 -0.575) 5.714 21.671 ( -6.269 -3.382 -2.112) 7.430 ======================= Grid point 67 (30/45) ======================= q-point: ( 0.44 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 0.367 3.027 3.150) 4.384 1.997 ( -1.735 1.492 2.968) 3.748 2.219 ( 9.537 0.562 1.650) 9.695 2.294 ( 3.795 -5.170 2.450) 6.866 2.539 ( 5.036 1.794 -0.927) 5.426 2.592 ( 6.050 -2.364 -3.407) 7.334 2.638 ( -4.079 1.503 -3.884) 5.829 2.696 ( -2.584 -2.641 -2.374) 4.392 2.862 ( -1.411 3.454 0.151) 3.734 2.931 ( -1.878 -1.730 -1.774) 3.109 2.967 ( -7.143 0.027 -2.910) 7.713 3.014 ( -6.634 -2.897 -1.822) 7.465 3.129 ( 4.058 4.355 3.383) 6.847 3.207 ( -0.249 -0.566 4.658) 4.699 3.456 ( -0.725 2.455 -0.766) 2.672 3.516 ( -3.799 -1.534 -1.326) 4.306 3.634 ( 4.581 5.646 -1.579) 7.440 3.726 ( -2.999 4.615 -2.409) 6.008 3.808 ( 2.277 -6.582 -1.642) 7.156 3.856 ( -1.635 -5.315 -1.322) 5.716 4.258 ( 5.788 2.321 4.533) 7.710 4.295 ( 2.103 -0.240 6.353) 6.696 4.422 ( 1.924 -1.114 0.411) 2.261 4.445 ( 0.311 -3.291 1.252) 3.534 4.681 ( -0.033 7.063 0.904) 7.120 4.704 ( -1.775 8.860 -1.336) 9.134 4.832 ( 1.058 -4.126 -0.465) 4.284 4.912 ( -4.453 -6.869 -2.022) 8.432 5.307 ( 1.456 5.202 1.443) 5.591 5.354 ( -2.619 2.866 2.013) 4.373 5.461 ( 0.532 -2.501 -0.962) 2.732 5.499 ( -2.170 -4.041 -0.815) 4.659 5.689 ( 0.055 7.585 0.652) 7.613 5.699 ( -0.402 9.094 0.610) 9.123 5.856 ( 1.624 -1.598 -2.000) 3.032 5.887 ( -0.545 -1.566 -0.765) 1.826 5.965 ( 1.352 -5.277 -0.315) 5.457 5.979 ( 0.275 -4.177 0.165) 4.190 6.029 ( -0.349 -2.475 -1.832) 3.099 6.046 ( -1.560 -3.517 -2.002) 4.337 7.354 ( 4.042 2.626 2.895) 5.623 7.392 ( 1.540 -0.049 2.249) 2.726 7.450 ( 0.926 0.782 1.928) 2.277 7.487 ( -0.976 -2.261 1.865) 3.089 7.617 ( 1.123 6.506 0.570) 6.627 7.695 ( -5.146 3.816 -0.505) 6.427 7.778 ( 0.034 -6.648 -0.553) 6.672 7.816 ( -3.804 -6.270 -0.835) 7.382 8.358 ( 2.466 4.713 1.020) 5.416 8.404 ( -1.542 2.671 0.335) 3.102 8.541 ( 0.481 -5.024 -0.875) 5.122 8.570 ( -2.102 -5.633 -1.183) 6.128 9.551 ( 2.341 4.009 1.580) 4.904 9.585 ( 0.019 2.274 1.076) 2.516 9.627 ( 1.811 3.525 -0.415) 3.984 9.678 ( -1.901 0.243 -1.273) 2.301 10.033 ( 1.133 -0.739 0.348) 1.396 10.052 ( -0.549 -2.267 0.126) 2.336 10.228 ( 1.910 -0.819 -3.143) 3.768 10.237 ( 1.058 -1.597 -3.582) 4.062 11.138 ( 1.830 6.259 1.225) 6.636 11.152 ( 0.559 6.080 1.073) 6.200 11.329 ( 1.553 -4.047 -1.143) 4.483 11.354 ( -0.691 -5.175 -1.673) 5.482 12.266 ( 2.932 1.642 2.681) 4.299 12.290 ( 1.397 0.224 2.194) 2.611 12.348 ( 1.843 -0.878 0.464) 2.093 12.373 ( 0.503 -2.460 0.417) 2.545 12.758 ( 2.929 9.884 0.929) 10.351 12.830 ( -4.073 8.814 -0.771) 9.740 13.005 ( 1.600 -11.964 1.380) 12.149 13.050 ( -2.735 -10.701 0.258) 11.048 13.934 ( 1.044 2.485 1.421) 3.047 13.949 ( 0.163 1.132 1.480) 1.870 14.039 ( -0.760 2.581 -0.075) 2.692 14.069 ( -3.143 -0.158 -0.319) 3.163 14.684 ( 1.315 2.047 1.599) 2.911 14.718 ( -1.607 -0.567 1.319) 2.155 14.953 ( -1.545 0.552 -4.070) 4.389 15.003 ( -5.947 -3.488 -5.444) 8.785 16.017 ( 3.340 1.694 4.723) 6.027 16.044 ( 1.067 -0.425 5.462) 5.582 16.362 ( 2.918 1.009 -2.156) 3.766 16.430 ( -3.042 -4.766 -2.606) 6.225 17.091 ( 4.861 5.057 -1.900) 7.268 17.165 ( -1.591 5.943 -3.938) 7.304 17.218 ( 4.397 -4.909 0.019) 6.590 17.294 ( -2.191 -4.130 -1.149) 4.814 17.867 ( 4.319 5.169 2.144) 7.069 17.933 ( -2.031 3.891 1.208) 4.552 18.047 ( 5.674 -4.372 1.852) 7.399 18.148 ( -2.617 -8.530 -0.118) 8.923 18.407 ( 0.498 2.863 0.490) 2.947 18.448 ( -2.475 1.276 -0.017) 2.784 18.491 ( -1.328 -1.897 -1.284) 2.648 18.521 ( -3.064 -2.366 -0.989) 3.996 19.457 ( 4.168 9.634 1.084) 10.553 19.536 ( -2.421 8.542 -0.328) 8.885 19.732 ( 3.009 -7.414 -0.554) 8.020 19.834 ( -5.547 -10.763 -2.424) 12.349 20.460 ( 2.026 0.541 1.271) 2.452 20.476 ( 0.393 -0.659 0.826) 1.128 20.618 ( -0.052 1.488 -1.854) 2.378 20.629 ( -1.145 0.385 -2.094) 2.417 21.285 ( 1.975 2.030 3.073) 4.179 21.304 ( 0.335 0.380 2.634) 2.682 21.525 ( -1.509 0.679 -1.512) 2.242 21.556 ( -4.209 -1.954 -2.028) 5.064 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 0.000 0.000 25.611) 25.611 1.215 ( 0.000 0.000 28.950) 28.950 1.546 ( 0.000 0.000 -22.285) 22.285 1.736 ( 0.000 0.000 -19.737) 19.737 2.199 ( 0.000 0.000 42.167) 42.167 2.630 ( 0.000 0.000 13.356) 13.356 2.633 ( 0.000 0.000 2.057) 2.057 2.735 ( 0.000 0.000 2.427) 2.427 2.906 ( 0.000 0.000 -8.391) 8.391 3.100 ( 0.000 0.000 -11.118) 11.118 3.110 ( 0.000 0.000 -27.199) 27.199 3.154 ( 0.000 0.000 -5.023) 5.023 3.280 ( 0.000 0.000 6.252) 6.252 3.388 ( 0.000 0.000 -4.109) 4.109 3.446 ( 0.000 0.000 8.667) 8.667 3.587 ( 0.000 0.000 -5.351) 5.351 3.628 ( 0.000 0.000 4.877) 4.877 3.678 ( 0.000 0.000 0.353) 0.353 3.945 ( 0.000 0.000 3.379) 3.379 3.991 ( 0.000 0.000 -4.072) 4.072 4.109 ( 0.000 0.000 -0.060) 0.060 4.187 ( 0.000 0.000 -6.745) 6.745 4.414 ( 0.000 0.000 2.872) 2.872 4.458 ( 0.000 0.000 5.492) 5.492 4.500 ( 0.000 0.000 -0.179) 0.179 4.635 ( 0.000 0.000 -5.575) 5.575 4.936 ( 0.000 0.000 -2.515) 2.515 4.938 ( 0.000 0.000 -4.287) 4.287 5.217 ( 0.000 0.000 2.654) 2.654 5.267 ( 0.000 0.000 -2.009) 2.009 5.463 ( 0.000 0.000 2.391) 2.391 5.497 ( 0.000 0.000 0.870) 0.870 5.621 ( 0.000 0.000 2.282) 2.282 5.704 ( 0.000 0.000 0.562) 0.562 5.706 ( 0.000 0.000 -0.094) 0.094 5.752 ( 0.000 0.000 0.645) 0.645 5.808 ( 0.000 0.000 -1.919) 1.919 5.823 ( 0.000 0.000 -2.121) 2.121 6.477 ( 0.000 0.000 3.575) 3.575 6.504 ( 0.000 0.000 0.514) 0.514 7.238 ( 0.000 0.000 0.758) 0.758 7.248 ( 0.000 0.000 -0.047) 0.047 7.562 ( 0.000 0.000 1.258) 1.258 7.607 ( 0.000 0.000 -2.852) 2.852 7.674 ( 0.000 0.000 3.410) 3.410 7.752 ( 0.000 0.000 -3.651) 3.651 8.028 ( 0.000 0.000 3.351) 3.351 8.052 ( 0.000 0.000 0.812) 0.812 8.482 ( 0.000 0.000 -0.274) 0.274 8.500 ( 0.000 0.000 -2.052) 2.052 9.004 ( 0.000 0.000 1.633) 1.633 9.024 ( 0.000 0.000 -0.192) 0.192 9.404 ( 0.000 0.000 1.782) 1.782 9.417 ( 0.000 0.000 0.301) 0.301 9.567 ( 0.000 0.000 0.929) 0.929 9.608 ( 0.000 0.000 -2.714) 2.714 9.772 ( 0.000 0.000 2.387) 2.387 9.818 ( 0.000 0.000 -1.511) 1.511 9.974 ( 0.000 0.000 0.422) 0.422 10.027 ( 0.000 0.000 -4.107) 4.107 10.458 ( 0.000 0.000 2.844) 2.844 10.511 ( 0.000 0.000 -2.343) 2.343 11.074 ( 0.000 0.000 4.896) 4.896 11.182 ( 0.000 0.000 -5.733) 5.733 12.012 ( 0.000 0.000 1.338) 1.338 12.036 ( 0.000 0.000 -1.031) 1.031 12.206 ( 0.000 0.000 4.135) 4.135 12.266 ( 0.000 0.000 -0.968) 0.968 12.825 ( 0.000 0.000 2.375) 2.375 12.910 ( 0.000 0.000 -5.223) 5.223 13.406 ( 0.000 0.000 0.288) 0.288 13.417 ( 0.000 0.000 -0.840) 0.840 14.037 ( 0.000 0.000 0.719) 0.719 14.052 ( 0.000 0.000 -0.690) 0.690 14.430 ( 0.000 0.000 1.803) 1.803 14.458 ( 0.000 0.000 -1.221) 1.221 14.636 ( 0.000 0.000 8.576) 8.576 14.784 ( 0.000 0.000 -5.590) 5.590 15.403 ( 0.000 0.000 2.322) 2.322 15.453 ( 0.000 0.000 -2.759) 2.759 15.868 ( 0.000 0.000 -0.603) 0.603 15.898 ( 0.000 0.000 -3.326) 3.326 16.443 ( 0.000 0.000 0.957) 0.957 16.453 ( 0.000 0.000 -0.452) 0.452 16.553 ( 0.000 0.000 3.983) 3.983 16.613 ( 0.000 0.000 -1.636) 1.636 17.277 ( 0.000 0.000 1.176) 1.176 17.309 ( 0.000 0.000 -1.937) 1.937 17.492 ( 0.000 0.000 7.486) 7.486 17.649 ( 0.000 0.000 -7.807) 7.807 17.994 ( 0.000 0.000 3.902) 3.902 18.073 ( 0.000 0.000 -3.680) 3.680 18.430 ( 0.000 0.000 0.811) 0.811 18.462 ( 0.000 0.000 -2.215) 2.215 18.767 ( 0.000 0.000 2.033) 2.033 18.797 ( 0.000 0.000 -0.908) 0.908 19.093 ( 0.000 0.000 0.502) 0.502 19.103 ( 0.000 0.000 -0.411) 0.411 19.728 ( 0.000 0.000 3.973) 3.973 19.807 ( 0.000 0.000 -3.606) 3.606 20.219 ( 0.000 0.000 11.769) 11.769 20.414 ( 0.000 0.000 -6.093) 6.093 20.612 ( 0.000 0.000 -1.257) 1.257 20.636 ( 0.000 0.000 -4.745) 4.745 21.357 ( 0.000 0.000 2.290) 2.290 21.400 ( 0.000 0.000 -1.936) 1.936 22.040 ( 0.000 0.000 0.256) 0.256 22.045 ( 0.000 0.000 -0.234) 0.234 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 13.319 0.000 20.563) 24.499 1.331 ( 10.531 0.000 21.229) 23.697 1.683 ( 11.195 0.000 -18.645) 21.748 1.827 ( 7.532 0.000 -19.152) 20.580 2.385 ( 16.721 0.000 36.179) 39.857 2.636 ( 0.739 0.000 17.268) 17.284 2.692 ( 5.568 0.000 1.577) 5.786 2.738 ( 0.548 0.000 -0.111) 0.559 2.911 ( 0.303 0.000 -8.964) 8.969 3.045 ( -5.450 0.000 -0.166) 5.452 3.124 ( -1.214 0.000 -7.941) 8.034 3.191 ( 4.179 0.000 -22.640) 23.023 3.249 ( -2.923 0.000 4.650) 5.493 3.341 ( -3.678 0.000 -3.834) 5.313 3.458 ( 1.833 0.000 4.611) 4.962 3.527 ( -4.860 0.000 -0.141) 4.862 3.623 ( -2.059 0.000 0.271) 2.077 3.641 ( -0.919 0.000 -0.266) 0.956 3.881 ( -5.446 0.000 1.706) 5.707 3.936 ( -5.416 0.000 -5.115) 7.450 4.039 ( -4.938 0.000 0.614) 4.976 4.124 ( -5.096 0.000 -7.614) 9.162 4.441 ( 1.565 0.000 1.955) 2.504 4.469 ( 0.762 0.000 2.516) 2.629 4.535 ( 3.187 0.000 2.695) 4.174 4.649 ( 1.216 0.000 -4.204) 4.377 4.871 ( -3.807 0.000 1.468) 4.080 4.959 ( 0.615 0.000 -6.120) 6.151 5.219 ( 0.022 0.000 2.955) 2.955 5.283 ( 0.274 0.000 -2.669) 2.683 5.504 ( 2.355 0.000 3.393) 4.130 5.570 ( 4.176 0.000 -2.045) 4.650 5.611 ( 0.017 0.000 3.389) 3.389 5.680 ( -1.689 0.000 -1.103) 2.017 5.731 ( 2.169 0.000 2.626) 3.406 5.790 ( 3.610 0.000 -2.737) 4.531 5.834 ( 3.270 0.000 -0.020) 3.270 5.876 ( 3.966 0.000 -3.279) 5.146 6.418 ( -5.124 0.000 5.573) 7.570 6.492 ( -2.556 0.000 -2.227) 3.390 7.213 ( -0.953 0.000 2.568) 2.739 7.260 ( -0.171 0.000 -2.173) 2.180 7.545 ( -2.119 0.000 0.207) 2.129 7.559 ( -4.217 0.000 -0.187) 4.221 7.653 ( -0.879 0.000 2.701) 2.841 7.691 ( -1.836 0.000 -0.740) 1.979 8.043 ( 0.511 0.000 4.965) 4.991 8.116 ( 3.937 0.000 -2.149) 4.485 8.426 ( -4.344 0.000 0.539) 4.377 8.460 ( -3.142 0.000 -2.479) 4.002 8.979 ( -2.749 0.000 2.023) 3.414 9.008 ( -2.561 0.000 -0.572) 2.624 9.401 ( -0.130 0.000 1.066) 1.074 9.421 ( 0.831 0.000 -0.288) 0.880 9.534 ( -2.773 0.000 -0.629) 2.843 9.540 ( -2.850 0.000 -0.660) 2.926 9.874 ( 6.624 0.000 0.936) 6.690 9.886 ( 5.423 0.000 -0.682) 5.466 9.985 ( 1.531 0.000 1.884) 2.428 10.064 ( 2.974 0.000 -5.374) 6.142 10.557 ( 8.515 0.000 2.160) 8.784 10.597 ( 7.456 0.000 -1.718) 7.652 11.138 ( 5.380 0.000 3.276) 6.299 11.223 ( 3.619 0.000 -5.007) 6.178 12.035 ( 2.216 0.000 1.595) 2.730 12.062 ( 2.417 0.000 -1.048) 2.634 12.238 ( 2.826 0.000 3.551) 4.538 12.284 ( 1.598 0.000 -0.407) 1.649 12.779 ( -4.592 0.000 5.462) 7.135 12.881 ( -2.674 0.000 -4.967) 5.641 13.390 ( -0.954 0.000 1.124) 1.475 13.425 ( 0.916 0.000 -2.481) 2.645 13.962 ( -7.121 0.000 1.731) 7.328 13.982 ( -4.943 0.000 -0.570) 4.976 14.267 ( -7.369 0.000 6.128) 9.584 14.356 ( -6.968 0.000 -3.112) 7.631 14.779 ( 4.072 0.000 0.993) 4.191 14.805 ( 2.112 0.000 -1.432) 2.552 15.321 ( -7.874 0.000 7.245) 10.700 15.480 ( -1.064 0.000 -8.233) 8.302 15.780 ( -4.113 0.000 3.063) 5.128 15.861 ( -0.337 0.000 -4.560) 4.573 16.406 ( -0.999 0.000 6.120) 6.201 16.514 ( 2.838 0.000 -3.263) 4.324 16.607 ( 2.986 0.000 0.921) 3.125 16.656 ( 4.378 0.000 -3.625) 5.684 17.282 ( -1.510 0.000 1.329) 2.011 17.313 ( 1.013 0.000 -1.388) 1.718 17.521 ( 3.714 0.000 7.843) 8.678 17.679 ( 4.888 0.000 -7.601) 9.037 18.058 ( 3.490 0.000 3.986) 5.298 18.141 ( 5.002 0.000 -4.150) 6.499 18.422 ( -0.300 0.000 1.466) 1.497 18.463 ( 0.145 0.000 -2.370) 2.374 18.836 ( 1.954 0.000 2.646) 3.289 18.919 ( 7.889 0.000 -6.686) 10.341 19.092 ( 0.191 0.000 0.356) 0.404 19.100 ( 0.315 0.000 -0.437) 0.539 19.733 ( 2.618 0.000 3.566) 4.424 19.810 ( 1.363 0.000 -3.792) 4.029 20.252 ( 2.499 0.000 10.582) 10.873 20.442 ( 1.624 0.000 -6.918) 7.106 20.584 ( -2.054 0.000 0.681) 2.164 20.642 ( 0.355 0.000 -4.845) 4.858 21.351 ( -0.588 0.000 2.023) 2.107 21.388 ( -1.126 0.000 -1.555) 1.919 21.900 ( -9.695 0.000 6.057) 11.432 21.995 ( -6.185 0.000 -4.124) 7.434 ======================= Grid point 92 (33/45) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 16.653 0.000 13.027) 21.143 1.617 ( 16.439 0.000 11.825) 20.250 1.932 ( 11.386 0.000 -13.351) 17.547 1.994 ( 8.005 0.000 -12.911) 15.191 2.581 ( -1.058 0.000 11.140) 11.190 2.725 ( -3.886 0.000 -3.196) 5.031 2.786 ( 7.672 0.000 8.814) 11.686 2.849 ( 2.135 0.000 0.660) 2.235 2.919 ( 8.213 0.000 10.719) 13.504 2.956 ( 0.527 0.000 0.865) 1.013 3.058 ( -5.215 0.000 -4.837) 7.113 3.161 ( -5.163 0.000 0.094) 5.163 3.204 ( -2.503 0.000 -1.215) 2.782 3.255 ( -4.580 0.000 -4.562) 6.464 3.407 ( -4.387 0.000 4.375) 6.196 3.497 ( -1.887 0.000 -2.005) 2.753 3.586 ( 0.330 0.000 0.178) 0.375 3.672 ( -2.127 0.000 -3.717) 4.283 3.793 ( 3.878 0.000 0.827) 3.965 3.849 ( -0.346 0.000 -6.600) 6.609 3.963 ( -2.028 0.000 0.285) 2.048 4.043 ( -0.369 0.000 -10.202) 10.209 4.440 ( -1.697 0.000 2.644) 3.142 4.467 ( -1.651 0.000 0.348) 1.687 4.609 ( 3.348 0.000 4.093) 5.288 4.693 ( 3.210 0.000 -2.681) 4.182 4.793 ( -3.473 0.000 5.337) 6.368 4.950 ( -1.644 0.000 -8.898) 9.049 5.225 ( 0.710 0.000 4.047) 4.109 5.283 ( 0.174 0.000 -0.892) 0.909 5.481 ( -4.227 0.000 2.901) 5.127 5.545 ( -3.187 0.000 -3.614) 4.819 5.669 ( 2.412 0.000 1.907) 3.075 5.690 ( 2.549 0.000 -0.179) 2.556 5.793 ( 1.971 0.000 3.317) 3.859 5.860 ( 2.076 0.000 -2.545) 3.285 5.939 ( 6.849 0.000 -0.471) 6.865 5.981 ( 6.276 0.000 -3.783) 7.328 6.274 ( -8.141 0.000 5.997) 10.111 6.372 ( -8.737 0.000 -3.899) 9.568 7.215 ( 1.476 0.000 2.494) 2.898 7.258 ( 0.641 0.000 -1.762) 1.875 7.482 ( -2.364 0.000 1.567) 2.836 7.495 ( -1.722 0.000 0.164) 1.730 7.662 ( 0.876 0.000 2.600) 2.744 7.693 ( 0.636 0.000 -0.763) 0.993 8.034 ( -1.603 0.000 5.497) 5.725 8.139 ( -2.252 0.000 -4.507) 5.038 8.342 ( -3.357 0.000 2.391) 4.122 8.396 ( -2.702 0.000 -2.651) 3.785 8.900 ( -4.242 0.000 0.859) 4.328 8.917 ( -5.357 0.000 -0.477) 5.378 9.408 ( 0.690 0.000 1.075) 1.277 9.435 ( 0.316 0.000 -1.209) 1.250 9.495 ( -1.718 0.000 0.158) 1.725 9.508 ( 0.373 0.000 -1.467) 1.513 9.993 ( 4.879 0.000 1.771) 5.191 10.013 ( 5.582 0.000 1.138) 5.697 10.042 ( 4.076 0.000 0.323) 4.089 10.129 ( 2.983 0.000 -5.817) 6.537 10.757 ( 9.602 0.000 1.183) 9.675 10.773 ( 8.541 0.000 -0.379) 8.549 11.260 ( 5.780 0.000 1.450) 5.959 11.313 ( 4.577 0.000 -3.789) 5.941 12.110 ( 5.273 0.000 1.547) 5.495 12.134 ( 4.425 0.000 -0.461) 4.449 12.304 ( 3.082 0.000 1.926) 3.634 12.322 ( 1.967 0.000 0.547) 2.042 12.657 ( -6.177 0.000 8.621) 10.605 12.798 ( -5.312 0.000 -5.742) 7.822 13.390 ( 1.217 0.000 2.800) 3.053 13.455 ( 1.613 0.000 -3.411) 3.773 13.841 ( -3.677 0.000 1.323) 3.908 13.866 ( -5.299 0.000 -1.206) 5.435 14.150 ( -4.846 0.000 4.438) 6.571 14.228 ( -5.383 0.000 -3.268) 6.297 14.760 ( -3.012 0.000 4.742) 5.617 14.842 ( -0.821 0.000 -3.489) 3.584 15.118 ( -9.671 0.000 8.406) 12.814 15.324 ( -11.399 0.000 -11.980) 16.537 15.821 ( 6.081 0.000 5.116) 7.947 15.929 ( 5.750 0.000 -5.262) 7.794 16.380 ( -1.455 0.000 9.373) 9.485 16.550 ( 0.556 0.000 -7.291) 7.313 16.702 ( 5.808 0.000 1.086) 5.909 16.757 ( 5.165 0.000 -4.952) 7.155 17.267 ( 0.894 0.000 3.722) 3.828 17.335 ( 1.913 0.000 -2.432) 3.095 17.630 ( 5.605 0.000 10.185) 11.626 17.807 ( 5.358 0.000 -6.827) 8.679 18.109 ( 1.775 0.000 3.142) 3.609 18.203 ( 0.326 0.000 -6.092) 6.101 18.446 ( 2.935 0.000 2.312) 3.736 18.480 ( 1.738 0.000 -1.225) 2.127 18.770 ( -7.909 0.000 6.313) 10.120 18.932 ( -5.479 0.000 -9.688) 11.130 19.107 ( 1.404 0.000 0.920) 1.678 19.135 ( 1.646 0.000 -2.743) 3.199 19.855 ( 6.608 0.000 3.158) 7.324 19.911 ( 8.321 0.000 -2.945) 8.826 20.304 ( 2.684 0.000 5.568) 6.181 20.427 ( -3.084 0.000 -5.949) 6.701 20.566 ( 0.552 0.000 3.350) 3.395 20.650 ( 0.350 0.000 -5.125) 5.137 21.327 ( -1.809 0.000 2.228) 2.869 21.357 ( -1.614 0.000 -0.759) 1.783 21.705 ( -8.150 0.000 7.358) 10.980 21.833 ( -8.440 0.000 -5.690) 10.179 ======================= Grid point 93 (34/45) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 10.078 0.000 8.491) 13.178 1.964 ( 13.139 0.000 1.772) 13.258 2.062 ( 2.764 0.000 -0.852) 2.893 2.183 ( 9.347 0.000 -9.236) 13.140 2.510 ( -4.835 0.000 2.564) 5.473 2.586 ( -4.913 0.000 -2.229) 5.395 2.777 ( -0.992 0.000 4.498) 4.606 2.859 ( -3.125 0.000 -1.135) 3.325 2.928 ( -3.218 0.000 2.198) 3.897 3.017 ( -1.083 0.000 -2.497) 2.722 3.031 ( 2.270 0.000 1.130) 2.536 3.067 ( -4.267 0.000 0.615) 4.311 3.132 ( -3.850 0.000 -0.029) 3.850 3.212 ( -0.215 0.000 -4.889) 4.894 3.294 ( -6.349 0.000 3.008) 7.025 3.383 ( -7.075 0.000 -5.339) 8.863 3.624 ( -2.330 0.000 -0.629) 2.413 3.642 ( 1.220 0.000 0.145) 1.229 3.874 ( -0.667 0.000 3.735) 3.794 3.960 ( 1.845 0.000 -1.530) 2.397 4.004 ( 16.274 0.000 6.784) 17.632 4.183 ( 10.381 0.000 -6.401) 12.196 4.393 ( -1.104 0.000 1.334) 1.731 4.428 ( -0.383 0.000 -2.672) 2.699 4.654 ( 1.214 0.000 5.950) 6.072 4.745 ( 0.543 0.000 0.489) 0.731 4.788 ( 4.493 0.000 1.032) 4.610 4.925 ( 0.474 0.000 -8.888) 8.900 5.236 ( -0.405 0.000 5.055) 5.072 5.296 ( 0.526 0.000 -0.285) 0.599 5.388 ( -3.440 0.000 3.242) 4.727 5.471 ( -3.681 0.000 -5.544) 6.655 5.683 ( -2.584 0.000 4.773) 5.428 5.734 ( -0.350 0.000 -0.494) 0.606 5.783 ( -1.151 0.000 2.297) 2.569 5.873 ( -0.959 0.000 -5.184) 5.272 6.050 ( 1.304 0.000 1.022) 1.656 6.097 ( 1.669 0.000 -3.718) 4.075 6.157 ( 0.107 0.000 1.771) 1.775 6.189 ( -4.847 0.000 -1.323) 5.024 7.266 ( 2.798 0.000 1.858) 3.359 7.289 ( 1.841 0.000 -0.241) 1.856 7.465 ( 0.713 0.000 2.108) 2.226 7.492 ( 1.630 0.000 -0.483) 1.700 7.652 ( -2.118 0.000 2.881) 3.575 7.689 ( -1.263 0.000 -1.025) 1.626 7.981 ( -3.097 0.000 3.459) 4.643 8.054 ( -4.774 0.000 -3.520) 5.931 8.287 ( -1.892 0.000 3.079) 3.614 8.346 ( -2.342 0.000 -2.660) 3.544 8.816 ( -3.804 0.000 0.172) 3.808 8.822 ( -3.365 0.000 -0.516) 3.404 9.425 ( 0.440 0.000 0.581) 0.729 9.437 ( 0.231 0.000 -0.259) 0.347 9.475 ( 0.102 0.000 1.801) 1.804 9.528 ( 0.981 0.000 -3.319) 3.461 10.068 ( 2.725 0.000 3.423) 4.376 10.102 ( 3.041 0.000 1.832) 3.550 10.134 ( 3.821 0.000 -2.854) 4.769 10.180 ( 1.885 0.000 -5.171) 5.504 10.921 ( 5.738 0.000 0.842) 5.800 10.922 ( 5.574 0.000 0.713) 5.619 11.362 ( 3.919 0.000 0.654) 3.973 11.396 ( 3.127 0.000 -2.828) 4.216 12.235 ( 5.037 0.000 1.125) 5.161 12.242 ( 6.253 0.000 0.079) 6.254 12.355 ( 2.219 0.000 1.857) 2.893 12.375 ( 3.178 0.000 0.084) 3.179 12.551 ( -3.770 0.000 6.539) 7.548 12.673 ( -6.285 0.000 -5.285) 8.212 13.430 ( 2.081 0.000 3.250) 3.859 13.476 ( 0.369 0.000 -1.000) 1.066 13.791 ( -1.418 0.000 1.037) 1.757 13.815 ( 0.797 0.000 -1.402) 1.613 14.048 ( -5.129 0.000 3.870) 6.425 14.120 ( -5.354 0.000 -3.110) 6.191 14.695 ( -2.391 0.000 5.861) 6.330 14.783 ( -3.777 0.000 -2.210) 4.376 14.971 ( -4.636 0.000 2.386) 5.214 15.097 ( -9.678 0.000 -10.045) 13.949 15.958 ( 6.346 0.000 4.945) 8.045 16.051 ( 5.188 0.000 -3.698) 6.371 16.356 ( -0.474 0.000 8.961) 8.974 16.535 ( -2.144 0.000 -8.472) 8.739 16.819 ( 5.081 0.000 -0.451) 5.101 16.860 ( 4.412 0.000 -4.484) 6.290 17.331 ( 5.037 0.000 4.927) 7.046 17.405 ( 4.501 0.000 -2.225) 5.021 17.719 ( 2.597 0.000 9.479) 9.828 17.852 ( -0.931 0.000 -3.446) 3.570 18.150 ( 2.193 0.000 -0.189) 2.202 18.188 ( -0.524 0.000 -3.928) 3.962 18.496 ( -0.463 0.000 2.034) 2.086 18.517 ( -0.798 0.000 -0.224) 0.828 18.605 ( -3.179 0.000 5.952) 6.747 18.771 ( -8.192 0.000 -9.800) 12.773 19.141 ( 1.667 0.000 0.946) 1.916 19.161 ( 0.994 0.000 -1.131) 1.506 19.943 ( 2.148 0.000 4.981) 5.424 20.061 ( 3.342 0.000 -6.631) 7.426 20.374 ( 2.445 0.000 0.581) 2.513 20.387 ( 2.871 0.000 -0.589) 2.931 20.575 ( -0.207 0.000 2.996) 3.003 20.645 ( -1.150 0.000 -3.899) 4.065 21.288 ( -1.501 0.000 3.349) 3.670 21.324 ( -1.589 0.000 -0.401) 1.639 21.576 ( -4.317 0.000 4.338) 6.120 21.672 ( -6.770 0.000 -4.955) 8.390 ======================= Grid point 94 (35/45) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -1.088 0.000 3.533) 3.697 1.936 ( -4.876 0.000 1.387) 5.069 2.276 ( 9.011 0.000 0.600) 9.031 2.348 ( 3.810 0.000 -6.142) 7.228 2.507 ( 4.798 0.000 0.760) 4.858 2.573 ( 6.198 0.000 -4.760) 7.815 2.699 ( -9.282 0.000 4.097) 10.146 2.782 ( -7.617 0.000 -1.597) 7.782 2.923 ( 2.469 0.000 3.114) 3.974 2.945 ( 1.231 0.000 5.317) 5.458 3.023 ( -1.093 0.000 7.791) 7.868 3.067 ( -1.412 0.000 0.884) 1.666 3.076 ( 1.463 0.000 -4.882) 5.096 3.152 ( -5.312 0.000 -1.607) 5.550 3.221 ( 0.175 0.000 -6.246) 6.248 3.291 ( -3.913 0.000 -7.468) 8.431 3.582 ( 0.867 0.000 3.664) 3.765 3.639 ( -1.834 0.000 1.221) 2.203 3.821 ( -0.728 0.000 -3.352) 3.430 3.897 ( -5.866 0.000 -7.514) 9.533 4.322 ( 6.791 0.000 4.051) 7.907 4.345 ( 6.295 0.000 1.871) 6.567 4.434 ( 2.282 0.000 2.055) 3.071 4.443 ( -0.329 0.000 0.837) 0.900 4.725 ( 7.524 0.000 8.526) 11.371 4.800 ( 2.893 0.000 4.201) 5.101 4.891 ( 5.196 0.000 -3.538) 6.286 4.960 ( 0.842 0.000 -6.815) 6.867 5.191 ( -2.606 0.000 5.562) 6.142 5.237 ( -6.207 0.000 2.440) 6.669 5.396 ( 3.439 0.000 1.051) 3.596 5.445 ( 2.438 0.000 -3.520) 4.282 5.537 ( -7.246 0.000 1.714) 7.446 5.623 ( -8.990 0.000 -3.545) 9.664 5.808 ( 1.929 0.000 -0.563) 2.009 5.842 ( -1.430 0.000 -4.668) 4.882 6.045 ( -0.311 0.000 -0.253) 0.401 6.047 ( -0.956 0.000 -0.383) 1.030 6.211 ( 2.106 0.000 0.362) 2.137 6.216 ( 1.645 0.000 -0.124) 1.650 7.307 ( 0.999 0.000 1.469) 1.777 7.313 ( 0.356 0.000 0.928) 0.994 7.510 ( 3.159 0.000 3.256) 4.537 7.550 ( 2.426 0.000 0.272) 2.442 7.594 ( -1.988 0.000 1.719) 2.628 7.640 ( -3.201 0.000 -1.877) 3.711 7.935 ( -0.587 0.000 1.040) 1.194 7.967 ( -3.323 0.000 -1.954) 3.855 8.271 ( 0.401 0.000 1.780) 1.824 8.299 ( -2.055 0.000 -0.961) 2.269 8.763 ( -1.132 0.000 -0.001) 1.132 8.769 ( -1.569 0.000 -0.586) 1.675 9.428 ( 0.257 0.000 1.538) 1.559 9.436 ( -0.434 0.000 1.283) 1.354 9.502 ( 1.907 0.000 -0.559) 1.987 9.532 ( -0.717 0.000 -2.997) 3.081 10.115 ( 1.791 0.000 2.828) 3.347 10.134 ( 0.150 0.000 2.062) 2.068 10.190 ( 1.636 0.000 -3.884) 4.214 10.204 ( 0.286 0.000 -4.323) 4.333 10.996 ( 1.804 0.000 1.075) 2.100 10.998 ( 1.670 0.000 0.915) 1.904 11.421 ( 1.770 0.000 -0.188) 1.780 11.434 ( 0.544 0.000 -1.556) 1.648 12.317 ( 2.411 0.000 2.163) 3.239 12.323 ( 1.541 0.000 1.161) 1.929 12.414 ( 2.741 0.000 0.805) 2.856 12.436 ( 1.804 0.000 -0.789) 1.969 12.510 ( -0.085 0.000 1.722) 1.724 12.556 ( -4.484 0.000 -2.410) 5.090 13.460 ( 0.901 0.000 2.375) 2.540 13.474 ( -0.460 0.000 1.131) 1.221 13.813 ( 3.161 0.000 2.791) 4.217 13.856 ( 1.798 0.000 -1.110) 2.113 13.948 ( -3.103 0.000 2.352) 3.894 14.002 ( -5.669 0.000 -2.532) 6.209 14.682 ( 1.049 0.000 3.645) 3.793 14.719 ( -2.315 0.000 0.642) 2.403 14.910 ( -1.135 0.000 -3.213) 3.408 14.944 ( -4.714 0.000 -7.051) 8.481 16.067 ( 4.009 0.000 4.748) 6.214 16.112 ( 0.195 0.000 1.572) 1.585 16.381 ( 3.075 0.000 1.461) 3.404 16.465 ( -4.287 0.000 -5.835) 7.240 16.903 ( 2.795 0.000 -1.476) 3.160 16.922 ( 1.140 0.000 -3.249) 3.443 17.443 ( 4.634 0.000 3.685) 5.921 17.480 ( 1.482 0.000 0.022) 1.482 17.751 ( 1.546 0.000 4.910) 5.147 17.803 ( -3.037 0.000 -0.148) 3.041 18.185 ( 1.199 0.000 -1.109) 1.633 18.196 ( 0.404 0.000 -1.758) 1.804 18.411 ( -1.923 0.000 2.537) 3.183 18.459 ( -4.795 0.000 -2.228) 5.288 18.635 ( 2.058 0.000 0.748) 2.190 18.667 ( -1.836 0.000 -2.620) 3.199 19.169 ( 0.864 0.000 0.647) 1.079 19.175 ( 0.266 0.000 0.074) 0.277 19.979 ( 2.111 0.000 0.620) 2.200 20.040 ( -3.326 0.000 -5.263) 6.226 20.452 ( 4.656 0.000 1.940) 5.044 20.484 ( 3.890 0.000 -1.042) 4.027 20.552 ( -1.425 0.000 2.225) 2.642 20.596 ( -3.434 0.000 -1.977) 3.963 21.277 ( 0.381 0.000 2.621) 2.648 21.295 ( -1.184 0.000 0.781) 1.419 21.526 ( -0.455 0.000 0.715) 0.847 21.561 ( -3.739 0.000 -2.580) 4.543 ======================= Grid point 99 (36/45) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 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| 1.255 ( 0.000 15.592 20.586) 25.825 1.383 ( 0.000 14.511 23.840) 27.909 1.678 ( 0.000 11.037 -19.443) 22.357 1.858 ( 0.000 10.375 -19.764) 22.322 2.357 ( 0.000 8.780 29.555) 30.831 2.504 ( 0.000 -10.443 14.348) 17.746 2.564 ( 0.000 -4.669 15.216) 15.916 2.622 ( 0.000 -5.554 -2.163) 5.961 2.841 ( 0.000 -8.781 -13.767) 16.329 3.029 ( 0.000 -2.019 0.090) 2.021 3.180 ( 0.000 2.274 -6.221) 6.624 3.270 ( 0.000 4.211 -6.029) 7.354 3.300 ( 0.000 0.062 -3.285) 3.286 3.340 ( 0.000 8.534 -13.263) 15.771 3.499 ( 0.000 -0.916 5.116) 5.197 3.602 ( 0.000 -0.056 2.532) 2.533 3.625 ( 0.000 1.777 -3.962) 4.342 3.680 ( 0.000 -1.598 -1.465) 2.168 3.895 ( 0.000 -3.846 2.171) 4.417 3.980 ( 0.000 0.712 -5.630) 5.675 4.045 ( 0.000 -3.313 4.831) 5.858 4.127 ( 0.000 -4.601 -1.778) 4.933 4.384 ( 0.000 -0.325 1.910) 1.937 4.457 ( 0.000 -5.336 -2.974) 6.109 4.546 ( 0.000 -0.997 4.008) 4.130 4.616 ( 0.000 3.897 -5.464) 6.711 4.876 ( 0.000 -5.226 -2.982) 6.017 4.942 ( 0.000 -1.458 -6.826) 6.980 5.268 ( 0.000 5.026 5.676) 7.581 5.338 ( 0.000 5.254 -0.415) 5.271 5.477 ( 0.000 -1.786 3.702) 4.110 5.536 ( 0.000 3.120 -2.427) 3.953 5.573 ( 0.000 0.524 1.106) 1.224 5.650 ( 0.000 -3.492 -5.159) 6.230 5.720 ( 0.000 1.020 1.828) 2.093 5.778 ( 0.000 1.869 -2.117) 2.824 5.919 ( 0.000 7.970 2.064) 8.233 5.939 ( 0.000 8.074 -0.115) 8.075 6.423 ( 0.000 -4.612 2.960) 5.480 6.442 ( 0.000 -5.062 0.793) 5.124 7.250 ( 0.000 0.586 1.046) 1.199 7.261 ( 0.000 0.603 0.086) 0.609 7.537 ( 0.000 -2.146 1.500) 2.618 7.562 ( 0.000 -2.354 -1.371) 2.724 7.667 ( 0.000 -1.666 1.501) 2.242 7.701 ( 0.000 -2.599 -1.340) 2.924 7.977 ( 0.000 -3.928 3.117) 5.014 8.013 ( 0.000 -3.426 -0.639) 3.485 8.458 ( 0.000 0.585 4.408) 4.447 8.562 ( 0.000 3.660 -5.692) 6.767 8.898 ( 0.000 -7.924 2.234) 8.233 8.939 ( 0.000 -6.567 -1.795) 6.808 9.424 ( 0.000 2.098 2.022) 2.913 9.458 ( 0.000 2.676 -1.048) 2.873 9.565 ( 0.000 -0.306 1.905) 1.929 9.611 ( 0.000 -0.333 -2.097) 2.123 9.789 ( 0.000 1.725 2.967) 3.432 9.847 ( 0.000 2.134 -2.120) 3.008 9.964 ( 0.000 -0.885 -0.318) 0.940 10.001 ( 0.000 -2.283 -3.367) 4.068 10.557 ( 0.000 7.632 0.895) 7.684 10.587 ( 0.000 6.162 -1.724) 6.399 11.024 ( 0.000 -4.148 3.828) 5.644 11.108 ( 0.000 -5.903 -4.320) 7.315 12.030 ( 0.000 1.046 1.731) 2.022 12.057 ( 0.000 1.141 -1.042) 1.545 12.182 ( 0.000 -1.105 3.158) 3.345 12.229 ( 0.000 -2.346 -0.850) 2.495 12.805 ( 0.000 -1.469 5.151) 5.356 12.886 ( 0.000 -3.378 -1.510) 3.700 13.265 ( 0.000 -3.389 6.647) 7.461 13.432 ( 0.000 -2.502 -9.011) 9.352 14.081 ( 0.000 3.879 5.219) 6.502 14.178 ( 0.000 6.229 -3.651) 7.220 14.437 ( 0.000 0.669 1.535) 1.674 14.470 ( 0.000 0.836 -1.348) 1.586 14.669 ( 0.000 3.138 5.700) 6.506 14.791 ( 0.000 0.665 -5.382) 5.423 15.388 ( 0.000 -1.197 1.056) 1.596 15.427 ( 0.000 -2.273 -2.718) 3.543 15.844 ( 0.000 -0.353 2.477) 2.502 15.924 ( 0.000 1.432 -5.119) 5.316 16.270 ( 0.000 -12.213 3.386) 12.674 16.305 ( 0.000 -9.487 -0.396) 9.496 16.615 ( 0.000 3.691 2.536) 4.478 16.658 ( 0.000 2.189 -1.556) 2.686 17.189 ( 0.000 -4.996 -0.015) 4.996 17.191 ( 0.000 -4.880 -0.293) 4.889 17.592 ( 0.000 3.554 6.764) 7.641 17.699 ( 0.000 2.520 -4.138) 4.845 18.000 ( 0.000 0.485 3.330) 3.365 18.097 ( 0.000 0.883 -6.259) 6.321 18.523 ( 0.000 7.309 3.238) 7.995 18.606 ( 0.000 8.364 -5.149) 9.821 18.763 ( 0.000 -0.511 1.678) 1.754 18.789 ( 0.000 -0.746 -0.881) 1.154 19.165 ( 0.000 6.068 1.658) 6.290 19.219 ( 0.000 10.628 -4.352) 11.485 19.702 ( 0.000 -3.286 4.519) 5.587 19.784 ( 0.000 -2.231 -3.284) 3.970 20.281 ( 0.000 5.123 8.973) 10.332 20.438 ( 0.000 2.074 -4.608) 5.053 20.601 ( 0.000 -0.852 -1.663) 1.868 20.637 ( 0.000 -0.150 -5.439) 5.441 21.343 ( 0.000 -1.105 2.147) 2.415 21.378 ( 0.000 -1.832 -1.155) 2.166 21.959 ( 0.000 -5.591 2.412) 6.089 21.989 ( 0.000 -4.456 -0.796) 4.526 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.11 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 8.910 12.580 18.837) 24.341 1.471 ( 8.469 11.940 17.866) 23.097 1.790 ( 8.996 9.024 -16.211) 20.619 1.929 ( 6.131 9.047 -17.914) 20.985 2.440 ( 5.341 -4.320 16.095) 17.500 2.549 ( 2.409 -10.076 14.904) 18.151 2.592 ( 3.621 -5.546 5.057) 8.333 2.686 ( 8.066 3.342 12.977) 15.640 2.847 ( 0.415 -8.220 -12.552) 15.010 3.008 ( -1.900 -0.189 0.988) 2.150 3.152 ( -3.304 1.546 -2.791) 4.593 3.251 ( -2.755 1.105 1.296) 3.239 3.275 ( -0.692 1.034 -4.821) 4.979 3.359 ( 0.192 8.057 -14.494) 16.584 3.468 ( -2.715 -1.773 5.659) 6.522 3.550 ( -2.770 2.620 -0.847) 3.906 3.649 ( 1.647 1.331 -2.624) 3.372 3.662 ( -0.543 0.347 -3.305) 3.367 3.833 ( -5.378 -1.533 2.954) 6.325 3.933 ( -5.122 0.531 -6.081) 7.968 4.031 ( -1.526 -0.960 1.579) 2.396 4.088 ( -2.438 -2.877 -2.648) 4.608 4.400 ( 1.291 -1.183 2.030) 2.681 4.462 ( 0.916 -5.774 -2.333) 6.295 4.562 ( 1.785 -2.004 2.784) 3.867 4.610 ( -0.703 4.595 -3.055) 5.562 4.870 ( -1.011 -2.032 -0.540) 2.333 4.961 ( 1.501 -2.130 -7.292) 7.744 5.254 ( 0.081 4.157 5.537) 6.924 5.335 ( -0.384 4.136 -1.969) 4.597 5.528 ( 0.566 1.527 3.426) 3.793 5.566 ( 5.643 -1.216 2.806) 6.419 5.588 ( 0.172 0.762 -0.736) 1.073 5.670 ( 0.586 -0.894 -4.917) 5.032 5.749 ( 3.071 0.769 1.134) 3.363 5.797 ( 2.142 0.453 -2.856) 3.598 5.908 ( -0.505 6.450 2.852) 7.071 5.960 ( 1.265 6.209 -2.088) 6.672 6.357 ( -5.644 -5.089 4.548) 8.856 6.417 ( -3.272 -6.151 -1.696) 7.171 7.224 ( -1.072 0.763 2.824) 3.115 7.270 ( 0.098 0.513 -1.624) 1.706 7.512 ( -2.633 -2.373 0.792) 3.632 7.528 ( -2.739 -2.316 -0.697) 3.654 7.656 ( 0.069 0.227 2.823) 2.833 7.694 ( 0.435 0.527 -1.094) 1.290 7.992 ( 0.981 -4.209 4.137) 5.983 8.061 ( 2.930 -4.694 -2.664) 6.141 8.419 ( -3.159 1.215 3.998) 5.238 8.509 ( -4.217 3.419 -4.737) 7.206 8.865 ( -3.265 -8.158 2.903) 9.254 8.914 ( -2.871 -7.349 -1.780) 8.088 9.418 ( 0.180 1.871 2.599) 3.207 9.470 ( 0.797 3.038 -2.318) 3.903 9.534 ( -2.041 0.297 1.050) 2.314 9.570 ( -1.767 1.279 -1.917) 2.904 9.865 ( 5.476 0.206 2.326) 5.953 9.910 ( 4.692 1.292 -1.587) 5.119 9.989 ( 2.355 -0.215 0.348) 2.391 10.040 ( 3.121 -2.083 -4.057) 5.527 10.645 ( 7.723 7.086 0.846) 10.515 10.668 ( 7.025 5.880 -1.173) 9.235 11.099 ( 6.247 -3.329 2.383) 7.469 11.164 ( 4.873 -4.867 -3.834) 7.883 12.051 ( 2.150 1.092 1.840) 3.034 12.080 ( 2.116 1.059 -0.925) 2.541 12.216 ( 2.949 -1.494 2.408) 4.090 12.247 ( 1.690 -2.324 -0.206) 2.881 12.785 ( -2.342 0.361 6.944) 7.337 12.878 ( -1.013 -1.136 -2.156) 2.639 13.249 ( -0.852 -5.560 5.514) 7.877 13.403 ( -2.510 -4.038 -8.828) 10.027 14.028 ( -4.924 4.424 4.362) 7.927 14.109 ( -7.286 8.550 -3.749) 11.843 14.254 ( -7.686 -1.176 6.657) 10.236 14.357 ( -7.569 -0.144 -3.772) 8.458 14.792 ( 3.625 1.659 2.318) 4.612 14.836 ( 2.996 2.135 -2.146) 4.259 15.310 ( -7.422 -0.886 4.770) 8.867 15.432 ( -2.386 -3.981 -7.182) 8.551 15.798 ( -1.604 2.011 3.841) 4.623 15.888 ( -0.718 2.275 -4.964) 5.508 16.277 ( 1.318 -9.377 5.066) 10.739 16.360 ( 4.057 -9.710 -2.974) 10.936 16.689 ( 3.703 3.627 0.301) 5.192 16.708 ( 5.525 3.716 -1.177) 6.761 17.205 ( 1.448 -4.953 1.434) 5.356 17.240 ( 3.174 -4.583 -2.166) 5.981 17.583 ( 0.661 4.065 7.231) 8.322 17.716 ( 2.436 2.050 -5.917) 6.719 18.054 ( 3.684 -0.885 3.732) 5.318 18.139 ( 3.198 -0.387 -4.734) 5.726 18.488 ( -2.204 5.319 2.068) 6.118 18.530 ( -3.944 5.128 -1.968) 6.762 18.786 ( -0.610 -3.604 2.144) 4.238 18.834 ( 1.019 -4.506 -2.804) 5.404 19.197 ( 2.412 7.817 2.107) 8.447 19.266 ( 3.418 11.279 -5.397) 12.962 19.718 ( 2.702 -2.244 3.566) 5.005 19.794 ( 1.958 -1.755 -3.666) 4.511 20.303 ( 1.684 4.387 8.651) 9.845 20.467 ( 1.915 2.266 -5.880) 6.586 20.574 ( -2.050 -0.858 0.230) 2.234 20.637 ( 0.020 -0.550 -5.321) 5.349 21.337 ( -0.586 -1.168 1.945) 2.343 21.365 ( -1.133 -1.868 -0.648) 2.278 21.861 ( -7.373 -2.741 5.192) 9.425 21.943 ( -5.016 -4.042 -3.364) 7.268 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.22 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 14.505 6.076 12.769) 20.257 1.705 ( 13.168 8.119 9.399) 18.101 1.984 ( 8.640 4.372 -9.868) 13.825 2.073 ( 6.988 6.837 -11.873) 15.380 2.497 ( 0.416 -7.844 11.465) 13.897 2.585 ( 0.872 -11.383 2.643) 11.718 2.695 ( 5.824 -8.635 -0.903) 10.455 2.793 ( -4.545 -5.272 -3.092) 7.616 2.925 ( 6.601 0.349 6.101) 8.995 2.983 ( 0.112 2.916 -1.610) 3.333 3.056 ( -4.156 1.450 4.033) 5.970 3.191 ( -4.583 0.877 -2.666) 5.374 3.247 ( -1.285 2.419 -2.085) 3.442 3.279 ( -5.925 3.237 -2.967) 7.375 3.402 ( -2.027 -0.022 7.326) 7.601 3.540 ( -0.614 3.345 -4.271) 5.459 3.641 ( -2.720 1.457 0.742) 3.174 3.686 ( -0.162 0.223 -0.375) 0.466 3.753 ( -0.421 0.415 -0.082) 0.596 3.847 ( 1.667 0.907 -4.653) 5.025 3.996 ( -1.037 2.251 0.341) 2.502 4.079 ( 3.091 3.189 -8.322) 9.433 4.416 ( 0.486 -1.439 3.757) 4.052 4.496 ( 0.364 -2.703 -2.908) 3.987 4.589 ( 0.432 0.330 2.230) 2.296 4.623 ( 3.306 -0.586 0.231) 3.366 4.833 ( -2.259 1.477 2.675) 3.800 4.967 ( -1.364 -1.350 -8.104) 8.328 5.289 ( 2.971 4.374 3.587) 6.390 5.341 ( 0.979 4.684 -1.010) 4.890 5.486 ( -4.073 2.475 4.113) 6.296 5.559 ( -2.696 1.583 -2.593) 4.061 5.669 ( 2.217 -0.470 1.659) 2.808 5.696 ( 1.733 -1.038 -0.674) 2.130 5.804 ( 1.543 1.572 1.947) 2.940 5.856 ( 2.143 -0.286 -3.046) 3.735 5.925 ( 3.447 -0.225 2.081) 4.033 5.998 ( 3.084 1.163 -3.998) 5.182 6.209 ( -7.758 -5.408 4.937) 10.668 6.296 ( -8.048 -6.413 -3.679) 10.928 7.228 ( 1.748 1.172 3.380) 3.982 7.282 ( 1.462 1.616 -1.781) 2.815 7.458 ( -1.653 -1.762 1.438) 2.812 7.481 ( -1.333 -1.299 -0.653) 1.972 7.671 ( 0.499 0.986 3.180) 3.366 7.714 ( 0.788 1.912 -1.278) 2.431 7.993 ( -1.309 -3.878 4.297) 5.934 8.078 ( -1.893 -5.098 -3.885) 6.683 8.352 ( -2.926 1.647 3.467) 4.827 8.423 ( -3.536 2.558 -3.370) 5.513 8.781 ( -4.098 -8.473 2.515) 9.742 8.826 ( -4.872 -7.292 -1.796) 8.952 9.436 ( 1.281 2.394 2.172) 3.477 9.481 ( 0.453 3.364 -1.809) 3.847 9.517 ( 0.089 1.816 0.801) 1.987 9.558 ( 0.518 3.040 -2.629) 4.052 9.976 ( 4.701 -0.894 2.263) 5.294 10.009 ( 4.531 -0.365 0.150) 4.548 10.055 ( 3.841 0.131 -0.527) 3.879 10.107 ( 3.101 -1.971 -4.582) 5.873 10.829 ( 8.825 6.098 0.469) 10.737 10.834 ( 8.017 5.341 0.044) 9.633 11.236 ( 6.165 -2.263 1.059) 6.652 11.279 ( 5.495 -3.027 -3.244) 7.063 12.123 ( 4.762 0.913 1.692) 5.136 12.145 ( 4.167 0.838 -0.371) 4.267 12.283 ( 3.002 -2.158 1.627) 4.039 12.295 ( 2.961 -1.426 0.291) 3.300 12.705 ( -4.718 4.080 8.584) 10.611 12.830 ( -3.870 2.690 -4.182) 6.301 13.254 ( 1.345 -8.994 3.532) 9.756 13.352 ( -1.824 -8.100 -5.787) 10.121 13.917 ( -4.331 4.907 2.639) 7.057 13.958 ( -5.689 6.278 -1.418) 8.590 14.149 ( -4.139 -0.062 3.961) 5.730 14.225 ( -5.204 -0.360 -3.440) 6.249 14.786 ( -2.687 2.355 5.165) 6.280 14.867 ( -0.857 1.861 -2.580) 3.295 15.112 ( -9.883 -0.379 5.815) 11.473 15.282 ( -10.395 -3.568 -10.671) 15.319 15.846 ( 5.381 2.202 4.771) 7.521 15.945 ( 5.254 1.345 -4.687) 7.168 16.308 ( 1.224 -5.265 7.760) 9.457 16.446 ( 3.585 -7.188 -5.745) 9.876 16.774 ( 4.633 4.041 0.637) 6.181 16.819 ( 4.787 5.403 -3.863) 8.187 17.238 ( 2.175 -3.728 2.724) 5.104 17.294 ( 2.405 -3.230 -2.376) 4.676 17.644 ( 4.401 2.542 8.122) 9.581 17.797 ( 4.163 -0.190 -6.538) 7.753 18.114 ( 2.053 -1.014 3.654) 4.312 18.190 ( 1.272 -1.669 -3.962) 4.483 18.466 ( 0.357 2.170 1.055) 2.439 18.482 ( -0.749 0.961 -0.502) 1.317 18.711 ( -6.220 -4.008 3.354) 8.124 18.788 ( -4.918 -7.554 -4.169) 9.932 19.229 ( 0.762 8.440 2.479) 8.829 19.304 ( 0.157 10.460 -5.357) 11.753 19.815 ( 5.179 -3.549 4.023) 7.457 19.893 ( 6.612 -2.293 -4.121) 8.121 20.338 ( 1.867 3.032 5.440) 6.502 20.457 ( -2.821 2.462 -5.827) 6.926 20.564 ( 1.191 -0.281 2.670) 2.937 20.639 ( 0.143 -1.030 -4.848) 4.959 21.316 ( -1.371 -0.854 2.313) 2.821 21.341 ( -0.964 -1.314 -0.015) 1.629 21.704 ( -7.120 0.039 5.375) 8.921 21.806 ( -7.479 -2.233 -4.785) 9.155 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 10.136 3.472 6.917) 12.753 1.975 ( 10.508 2.429 1.993) 10.968 2.103 ( 2.933 2.250 0.179) 3.701 2.201 ( 5.887 1.566 -7.484) 9.650 2.484 ( -1.075 -2.289 5.056) 5.653 2.581 ( -2.362 -1.317 -3.056) 4.081 2.673 ( -2.504 -7.246 4.317) 8.799 2.767 ( 1.101 -6.622 -3.093) 7.392 2.915 ( -3.489 -0.506 1.859) 3.986 3.001 ( -3.225 0.345 -1.288) 3.490 3.021 ( 0.474 0.227 0.956) 1.091 3.097 ( -1.786 0.146 -3.802) 4.203 3.148 ( -4.029 0.269 0.180) 4.042 3.220 ( -3.182 0.747 -5.747) 6.612 3.352 ( -4.090 4.616 4.683) 7.744 3.447 ( -4.479 3.880 -3.189) 6.729 3.609 ( -1.253 -0.312 1.111) 1.704 3.667 ( -1.124 -0.675 -2.641) 2.949 3.845 ( 3.036 -1.031 3.698) 4.894 3.922 ( 1.988 -2.688 -1.832) 3.812 4.060 ( 10.993 5.321 6.839) 13.998 4.222 ( 8.312 3.955 -6.476) 11.255 4.431 ( 0.878 0.891 1.225) 1.750 4.453 ( -2.012 3.669 -0.145) 4.187 4.628 ( 2.452 -1.717 4.837) 5.688 4.699 ( 3.086 -4.032 2.890) 5.842 4.811 ( 1.255 2.999 -1.296) 3.500 4.924 ( -1.733 -0.951 -8.559) 8.784 5.336 ( -1.508 3.668 3.893) 5.557 5.368 ( 1.431 6.314 0.999) 6.551 5.408 ( -0.614 3.334 2.091) 3.983 5.482 ( -4.383 1.746 -4.756) 6.699 5.653 ( -3.391 -1.305 3.953) 5.369 5.700 ( -2.172 -2.449 -0.325) 3.289 5.807 ( -0.451 1.622 1.556) 2.292 5.874 ( -0.330 0.065 -4.023) 4.037 6.008 ( 1.883 -3.215 1.505) 4.019 6.069 ( 0.585 -2.577 -4.238) 4.994 6.102 ( -0.117 -4.697 2.102) 5.147 6.140 ( -3.549 -4.378 -1.676) 5.880 7.289 ( 3.456 2.008 3.067) 5.038 7.329 ( 2.550 2.915 -0.707) 3.937 7.452 ( 1.028 -1.105 1.880) 2.411 7.484 ( 1.806 -0.800 -1.140) 2.281 7.653 ( -2.432 0.459 3.489) 4.278 7.703 ( -2.152 1.428 -1.571) 3.023 7.941 ( -3.171 -3.749 2.649) 5.579 7.999 ( -4.651 -4.600 -2.858) 7.139 8.306 ( -1.341 1.996 3.026) 3.865 8.365 ( -2.292 2.068 -2.637) 4.060 8.713 ( -2.420 -7.708 1.091) 8.152 8.738 ( -3.333 -6.666 -1.267) 7.560 9.466 ( 1.537 3.065 1.362) 3.689 9.489 ( 0.206 4.374 -0.578) 4.417 9.525 ( 0.749 3.590 1.523) 3.971 9.578 ( 0.937 3.708 -3.270) 5.032 10.050 ( 2.654 -1.441 3.110) 4.335 10.087 ( 2.710 -1.426 0.772) 3.158 10.134 ( 3.328 -0.375 -2.387) 4.113 10.163 ( 2.137 -1.658 -4.404) 5.168 10.971 ( 4.983 4.572 0.945) 6.828 10.978 ( 5.178 5.038 0.347) 7.233 11.340 ( 3.787 -2.141 0.588) 4.390 11.371 ( 3.159 -2.375 -2.618) 4.741 12.231 ( 4.960 -0.054 1.608) 5.214 12.245 ( 4.922 0.159 0.086) 4.925 12.347 ( 3.114 -1.294 1.333) 3.626 12.357 ( 2.821 -0.781 0.282) 2.940 12.621 ( -2.735 5.918 5.762) 8.701 12.727 ( -5.413 4.762 -4.516) 8.507 13.288 ( 1.461 -10.601 2.601) 11.013 13.330 ( -0.653 -10.690 -1.289) 10.788 13.870 ( -0.607 4.749 1.132) 4.920 13.890 ( -0.536 5.030 -0.708) 5.107 14.063 ( -4.192 1.179 3.170) 5.386 14.125 ( -4.713 0.291 -2.819) 5.499 14.721 ( -2.676 2.315 5.984) 6.952 14.807 ( -4.101 1.850 -1.444) 4.725 14.956 ( -4.993 -1.186 1.375) 5.313 15.070 ( -9.181 -2.348 -9.481) 13.405 15.973 ( 6.188 1.411 4.942) 8.044 16.063 ( 5.333 0.794 -3.162) 6.251 16.323 ( 0.467 -2.317 7.881) 8.228 16.483 ( -0.416 -4.310 -7.411) 8.583 16.874 ( 4.666 3.893 -0.618) 6.108 16.906 ( 3.568 4.808 -4.000) 7.201 17.307 ( 4.171 -3.478 3.509) 6.465 17.356 ( 3.355 -4.298 -1.152) 5.573 17.729 ( 3.482 2.548 6.756) 8.016 17.845 ( 0.392 0.181 -4.205) 4.227 18.150 ( 1.579 -1.129 2.564) 3.216 18.209 ( 1.201 -0.184 -3.371) 3.584 18.471 ( -0.534 -2.126 1.490) 2.650 18.496 ( 0.505 -1.443 -0.692) 1.678 18.565 ( -5.911 -1.617 3.355) 6.987 18.657 ( -6.878 -6.356 -5.096) 10.662 19.250 ( 1.393 7.916 2.037) 8.291 19.302 ( 0.032 10.026 -3.273) 10.547 19.883 ( 1.447 -5.113 4.921) 7.242 19.992 ( 1.531 -5.733 -5.817) 8.309 20.394 ( 3.524 1.600 1.427) 4.124 20.423 ( 0.965 2.604 -1.523) 3.167 20.582 ( 0.071 0.481 1.735) 1.802 20.633 ( -1.073 -1.058 -3.193) 3.530 21.294 ( -0.425 0.596 3.247) 3.328 21.326 ( -0.487 0.158 -0.022) 0.513 21.579 ( -4.841 0.254 3.138) 5.775 21.656 ( -6.604 -1.350 -4.315) 8.003 ======================= Grid point 103 (40/45) ======================= q-point: ( 0.44 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -0.598 4.453 3.613) 5.766 1.983 ( -3.576 4.135 2.119) 5.863 2.256 ( 7.698 -1.843 0.574) 7.936 2.329 ( 2.910 -1.845 -6.072) 6.981 2.510 ( 3.624 0.574 -0.164) 3.673 2.549 ( 4.786 -1.467 -2.934) 5.802 2.654 ( -4.474 -3.792 3.016) 6.595 2.734 ( -6.201 -4.128 -2.945) 8.010 2.882 ( 1.395 -2.444 4.191) 5.049 2.915 ( -2.215 -0.267 0.826) 2.379 3.001 ( -0.822 -2.744 0.293) 2.880 3.043 ( -3.612 -3.808 -3.787) 6.473 3.113 ( 2.011 4.097 4.422) 6.354 3.219 ( -3.617 7.123 3.947) 8.911 3.283 ( 3.626 5.627 -4.132) 7.867 3.398 ( -3.596 5.912 -6.654) 9.600 3.593 ( 2.049 0.658 3.817) 4.382 3.660 ( -1.149 0.771 1.025) 1.722 3.817 ( -1.273 -1.136 -3.782) 4.149 3.883 ( -4.855 -2.082 -6.442) 8.331 4.311 ( 8.773 -0.086 4.103) 9.685 4.366 ( 5.754 1.044 -0.643) 5.883 4.421 ( -1.702 0.803 3.294) 3.794 4.453 ( -1.622 2.553 0.216) 3.033 4.713 ( 5.829 -2.479 7.794) 10.044 4.749 ( 2.117 -5.003 5.118) 7.463 4.862 ( 2.665 -0.954 -2.756) 3.950 4.919 ( -0.383 -2.011 -6.954) 7.249 5.261 ( -2.320 4.311 4.548) 6.682 5.309 ( -6.139 4.776 1.296) 7.885 5.452 ( 3.570 2.359 -0.797) 4.353 5.475 ( 3.224 1.792 -3.046) 4.783 5.555 ( -4.553 3.911 2.115) 6.364 5.602 ( -6.360 0.005 -1.638) 6.568 5.812 ( 0.949 0.296 -0.888) 1.333 5.843 ( -1.968 0.096 -4.106) 4.554 6.018 ( 0.296 -2.261 0.121) 2.284 6.027 ( -0.826 -1.853 -0.606) 2.117 6.150 ( 1.999 -5.317 0.567) 5.708 6.160 ( 1.110 -5.045 -0.369) 5.179 7.346 ( 1.865 3.339 2.188) 4.406 7.362 ( 0.395 4.015 0.681) 4.092 7.504 ( 3.568 -0.723 2.836) 4.614 7.549 ( 3.930 -1.012 -1.593) 4.359 7.582 ( -3.849 0.134 3.459) 5.176 7.634 ( -4.024 -0.023 -1.810) 4.412 7.891 ( -0.880 -3.925 0.683) 4.080 7.916 ( -2.996 -4.399 -1.562) 5.547 8.299 ( 0.555 2.603 1.452) 3.032 8.324 ( -1.698 2.465 -0.948) 3.140 8.681 ( -0.617 -6.544 0.072) 6.573 8.689 ( -1.414 -6.255 -0.718) 6.453 9.489 ( 0.497 4.367 1.434) 4.623 9.492 ( 0.094 4.825 0.900) 4.909 9.551 ( 1.680 3.884 -0.047) 4.232 9.581 ( -0.792 3.762 -2.589) 4.634 10.095 ( 1.769 -1.777 2.663) 3.658 10.116 ( 0.056 -1.815 1.589) 2.413 10.183 ( 1.343 -0.815 -3.676) 3.998 10.191 ( 0.532 -1.237 -4.002) 4.223 11.039 ( 1.693 4.086 1.029) 4.541 11.044 ( 1.346 4.240 0.657) 4.497 11.395 ( 1.612 -2.477 -0.153) 2.960 11.408 ( 0.444 -2.540 -1.443) 2.955 12.311 ( 2.579 -0.261 2.402) 3.534 12.325 ( 2.145 0.173 1.371) 2.552 12.381 ( 1.044 -1.725 0.401) 2.056 12.406 ( 0.353 -1.521 -1.421) 2.112 12.604 ( 0.799 6.778 1.717) 7.037 12.638 ( -2.680 6.412 -1.603) 7.132 13.306 ( 0.456 -11.591 1.711) 11.726 13.317 ( -0.632 -11.574 0.769) 11.617 13.890 ( 2.586 4.697 2.323) 5.843 13.923 ( 2.536 3.878 -0.386) 4.650 13.978 ( -3.361 2.611 1.874) 4.650 14.025 ( -4.847 1.717 -2.178) 5.584 14.700 ( 0.636 1.540 3.743) 4.097 14.735 ( -2.550 1.291 0.980) 3.021 14.891 ( -1.177 -1.548 -3.164) 3.714 14.924 ( -4.544 -1.723 -6.660) 8.244 16.084 ( 4.145 1.477 4.948) 6.622 16.129 ( 0.341 1.527 1.892) 2.455 16.354 ( 3.073 -2.310 1.012) 3.975 16.434 ( -3.793 -2.819 -5.581) 7.313 16.950 ( 2.287 4.026 -1.546) 4.881 16.960 ( 1.307 3.783 -2.615) 4.781 17.385 ( 2.709 -5.282 2.440) 6.418 17.406 ( 0.829 -5.982 0.378) 6.051 17.794 ( 2.893 4.110 2.966) 5.837 17.836 ( -1.006 3.044 -0.859) 3.319 18.185 ( 1.922 -0.940 1.184) 2.446 18.222 ( -0.864 0.469 -2.430) 2.622 18.418 ( -1.886 0.242 2.617) 3.235 18.447 ( -3.444 -0.942 -0.211) 3.577 18.544 ( 0.628 -5.955 -0.748) 6.034 18.561 ( -1.680 -5.924 -2.174) 6.530 19.282 ( 1.456 8.479 1.146) 8.679 19.301 ( -0.350 9.478 -0.737) 9.513 19.907 ( 1.655 -6.254 0.949) 6.538 19.961 ( -3.141 -6.689 -4.250) 8.524 20.473 ( 3.802 1.355 1.270) 4.231 20.488 ( 3.431 0.459 0.168) 3.466 20.563 ( -1.456 0.803 0.427) 1.717 20.590 ( -2.906 -0.491 -1.790) 3.449 21.302 ( 0.922 2.092 2.674) 3.518 21.318 ( -0.480 1.938 1.082) 2.270 21.514 ( -1.066 -1.069 0.241) 1.529 21.544 ( -3.843 -1.464 -2.585) 4.857 ======================= Grid point 108 (41/45) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 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| 1.640 ( 0.000 18.119 14.710) 23.338 1.772 ( 0.000 18.413 19.328) 26.695 1.910 ( 0.000 4.234 -9.951) 10.815 2.122 ( 0.000 8.458 -9.130) 12.446 2.216 ( 0.000 -12.847 11.506) 17.246 2.248 ( 0.000 -4.299 -0.289) 4.308 2.419 ( 0.000 -8.388 -6.504) 10.614 2.550 ( 0.000 -15.241 -12.191) 19.517 2.830 ( 0.000 13.421 19.926) 24.024 2.997 ( 0.000 -3.052 2.038) 3.670 3.259 ( 0.000 2.061 1.726) 2.688 3.277 ( 0.000 1.742 -1.011) 2.014 3.379 ( 0.000 9.479 5.510) 10.964 3.426 ( 0.000 -1.196 5.091) 5.230 3.529 ( 0.000 -8.046 -4.367) 9.154 3.566 ( 0.000 -0.274 -2.817) 2.830 3.647 ( 0.000 2.285 -0.958) 2.477 3.731 ( 0.000 9.148 -8.396) 12.416 3.810 ( 0.000 -8.268 1.243) 8.360 3.950 ( 0.000 -3.412 -7.390) 8.140 3.998 ( 0.000 4.064 0.998) 4.185 4.109 ( 0.000 1.042 -4.746) 4.859 4.291 ( 0.000 -7.937 -3.672) 8.746 4.299 ( 0.000 -6.265 -0.785) 6.314 4.544 ( 0.000 4.002 7.164) 8.206 4.676 ( 0.000 -6.510 -2.914) 7.132 4.796 ( 0.000 4.799 -3.815) 6.130 4.896 ( 0.000 -3.009 -9.271) 9.747 5.388 ( 0.000 4.359 4.487) 6.255 5.432 ( 0.000 3.416 1.492) 3.727 5.441 ( 0.000 -1.467 2.081) 2.546 5.516 ( 0.000 -3.491 -3.032) 4.624 5.615 ( 0.000 1.419 0.018) 1.420 5.632 ( 0.000 0.687 -1.067) 1.269 5.767 ( 0.000 3.570 0.480) 3.602 5.818 ( 0.000 0.345 -2.773) 2.795 6.065 ( 0.000 4.643 4.119) 6.206 6.088 ( 0.000 3.822 1.960) 4.295 6.316 ( 0.000 -3.561 1.224) 3.766 6.331 ( 0.000 -4.054 -0.359) 4.070 7.250 ( 0.000 -0.005 1.249) 1.249 7.261 ( 0.000 -0.600 0.182) 0.627 7.508 ( 0.000 -0.375 0.916) 0.989 7.519 ( 0.000 -1.587 -0.224) 1.603 7.643 ( 0.000 0.797 1.375) 1.589 7.671 ( 0.000 -1.038 -1.269) 1.639 7.900 ( 0.000 -2.001 1.641) 2.588 7.924 ( 0.000 -3.764 -0.812) 3.850 8.533 ( 0.000 6.197 5.585) 8.342 8.656 ( 0.000 4.728 -6.292) 7.870 8.708 ( 0.000 -8.463 3.310) 9.087 8.790 ( 0.000 -6.669 -4.639) 8.124 9.484 ( 0.000 3.016 2.396) 3.852 9.520 ( 0.000 2.663 -0.769) 2.772 9.543 ( 0.000 -1.610 2.166) 2.699 9.582 ( 0.000 -2.235 -1.199) 2.537 9.845 ( 0.000 3.235 1.528) 3.578 9.892 ( 0.000 1.283 -2.741) 3.027 9.931 ( 0.000 -2.240 -0.470) 2.289 9.945 ( 0.000 -2.000 -1.676) 2.609 10.721 ( 0.000 6.226 -0.083) 6.227 10.734 ( 0.000 6.050 -1.268) 6.182 10.923 ( 0.000 -3.940 1.669) 4.279 10.965 ( 0.000 -6.487 -2.397) 6.915 12.039 ( 0.000 0.195 1.186) 1.202 12.055 ( 0.000 -1.061 -0.398) 1.133 12.188 ( 0.000 1.102 1.481) 1.846 12.203 ( 0.000 -0.259 0.121) 0.286 12.775 ( 0.000 -0.723 7.349) 7.385 12.799 ( 0.000 -3.105 5.892) 6.660 13.279 ( 0.000 3.041 -2.570) 3.982 13.358 ( 0.000 -3.841 -8.848) 9.645 14.170 ( 0.000 3.787 7.377) 8.292 14.229 ( 0.000 -1.097 3.292) 3.471 14.462 ( 0.000 1.390 -1.520) 2.060 14.480 ( 0.000 -0.120 -2.050) 2.054 14.754 ( 0.000 3.744 0.771) 3.822 14.801 ( 0.000 -0.403 -3.322) 3.347 15.364 ( 0.000 -0.647 -1.352) 1.499 15.375 ( 0.000 -1.809 -2.442) 3.039 15.883 ( 0.000 4.137 4.083) 5.812 15.974 ( 0.000 3.692 -4.799) 6.055 16.029 ( 0.000 -9.111 4.480) 10.153 16.103 ( 0.000 -8.125 -3.096) 8.695 16.682 ( 0.000 2.079 0.817) 2.234 16.694 ( 0.000 0.902 -0.345) 0.966 17.120 ( 0.000 -1.587 -0.204) 1.600 17.121 ( 0.000 -1.627 -0.232) 1.643 17.651 ( 0.000 2.476 4.695) 5.308 17.701 ( 0.000 -1.820 -0.341) 1.852 18.036 ( 0.000 2.496 0.803) 2.622 18.086 ( 0.000 -1.708 -4.067) 4.411 18.667 ( 0.000 4.922 2.779) 5.653 18.722 ( 0.000 2.298 -2.281) 3.238 18.741 ( 0.000 -1.160 1.272) 1.722 18.767 ( 0.000 -1.239 -1.117) 1.668 19.352 ( 0.000 10.283 5.313) 11.574 19.476 ( 0.000 10.672 -6.208) 12.347 19.573 ( 0.000 -7.669 4.798) 9.046 19.688 ( 0.000 -6.968 -5.536) 8.899 20.404 ( 0.000 5.217 5.427) 7.528 20.472 ( 0.000 -0.361 1.049) 1.109 20.592 ( 0.000 0.659 -5.195) 5.237 20.622 ( 0.000 -1.311 -6.544) 6.674 21.323 ( 0.000 -0.399 1.648) 1.696 21.336 ( 0.000 -1.585 0.541) 1.675 21.871 ( 0.000 -1.636 1.811) 2.441 21.894 ( 0.000 -3.412 -0.465) 3.443 ======================= Grid point 109 (42/45) ======================= q-point: ( 0.11 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 5.313 18.547 13.340) 23.456 1.797 ( 3.796 16.241 15.574) 22.819 2.006 ( 7.307 5.720 -6.787) 11.497 2.137 ( -0.171 -1.999 -0.910) 2.203 2.236 ( 0.843 -4.168 -0.563) 4.289 2.258 ( 3.868 -5.998 4.874) 8.642 2.401 ( 0.135 -10.051 -6.566) 12.006 2.561 ( 1.792 -14.832 -12.191) 19.282 2.903 ( 4.837 8.066 13.410) 16.379 3.004 ( 0.469 -1.779 2.309) 2.953 3.208 ( -3.764 2.756 1.827) 5.010 3.256 ( -2.124 -0.260 -2.018) 2.941 3.373 ( -3.879 2.520 3.463) 5.778 3.416 ( 0.200 4.163 3.693) 5.569 3.477 ( -2.048 0.672 -1.246) 2.489 3.585 ( -0.742 -1.798 -5.446) 5.783 3.632 ( 0.384 2.023 2.276) 3.069 3.741 ( 0.141 4.390 -1.610) 4.678 3.833 ( 0.556 -4.356 0.834) 4.470 3.915 ( -4.263 -1.595 -2.370) 5.131 4.019 ( 3.355 4.322 -5.186) 7.538 4.085 ( -1.176 1.408 -4.702) 5.047 4.294 ( 1.914 -6.069 0.448) 6.380 4.331 ( 2.425 -6.468 -4.085) 8.025 4.556 ( 0.986 4.111 5.720) 7.113 4.688 ( 0.802 -4.905 -5.810) 7.646 4.810 ( 0.955 2.956 -0.875) 3.228 4.898 ( -0.091 -3.230 -7.389) 8.065 5.371 ( -0.067 5.406 3.671) 6.535 5.412 ( 0.025 2.177 0.023) 2.177 5.499 ( 3.619 -2.002 1.323) 4.342 5.524 ( 1.536 -4.028 -0.411) 4.330 5.644 ( 2.199 4.424 3.065) 5.814 5.711 ( 4.110 -0.119 -0.860) 4.200 5.753 ( -0.523 2.909 -0.529) 3.003 5.813 ( 0.066 -0.255 -3.258) 3.268 6.045 ( -2.079 4.875 3.655) 6.438 6.076 ( -1.463 3.242 1.084) 3.718 6.241 ( -6.743 -3.855 1.106) 7.845 6.272 ( -5.406 -5.779 -1.647) 8.082 7.242 ( -0.165 1.102 2.421) 2.665 7.268 ( 0.670 -0.857 -0.045) 1.089 7.468 ( -2.944 -1.114 0.124) 3.150 7.479 ( -2.317 -1.783 -0.736) 3.015 7.681 ( 2.462 2.101 2.176) 3.901 7.710 ( 2.880 0.274 -0.580) 2.951 7.906 ( 0.440 -2.137 1.775) 2.813 7.945 ( 1.393 -4.901 -1.879) 5.430 8.503 ( -2.768 6.252 4.943) 8.437 8.601 ( -4.601 4.329 -4.080) 7.520 8.682 ( -2.816 -7.606 2.526) 8.494 8.749 ( -3.750 -7.149 -3.481) 8.791 9.472 ( 0.017 2.808 3.172) 4.237 9.523 ( -0.300 -1.244 2.222) 2.565 9.536 ( 0.537 2.368 -2.537) 3.512 9.575 ( 0.058 -0.857 -2.387) 2.537 9.892 ( 3.833 2.247 1.186) 4.598 9.936 ( 3.364 0.354 -2.803) 4.393 9.962 ( 2.804 -1.390 0.453) 3.163 9.989 ( 3.170 -2.205 -1.892) 4.300 10.806 ( 7.351 6.138 -0.059) 9.577 10.812 ( 6.831 6.109 -0.532) 9.180 11.011 ( 7.315 -3.809 0.585) 8.268 11.040 ( 6.512 -5.748 -2.164) 8.952 12.067 ( 2.603 0.471 1.315) 2.954 12.082 ( 2.571 -0.800 -0.259) 2.705 12.202 ( 1.397 0.478 1.539) 2.133 12.218 ( 1.457 -0.688 0.063) 1.612 12.793 ( 1.438 0.639 7.851) 8.007 12.827 ( 2.560 -2.569 5.173) 6.317 13.221 ( -5.155 2.119 -2.602) 6.151 13.301 ( -5.261 -4.658 -8.804) 11.264 14.126 ( -4.398 4.174 7.451) 9.606 14.200 ( -3.569 -2.294 6.152) 7.473 14.271 ( -10.870 4.474 -4.087) 12.445 14.339 ( -8.770 -1.752 -4.830) 10.164 14.845 ( 3.485 2.564 2.265) 4.884 14.871 ( 3.420 0.527 -0.372) 3.480 15.297 ( -6.319 0.275 -0.587) 6.353 15.340 ( -4.399 -3.638 -4.800) 7.458 15.874 ( -0.147 4.923 3.998) 6.344 15.947 ( -1.566 1.655 -2.491) 3.376 16.089 ( 5.780 -5.345 2.441) 8.243 16.156 ( 5.324 -8.154 -3.547) 10.364 16.755 ( 5.355 2.302 0.986) 5.911 16.770 ( 6.798 1.307 -0.304) 6.929 17.129 ( 0.851 -1.321 0.304) 1.601 17.153 ( 2.220 -3.071 -2.068) 4.317 17.670 ( 2.142 3.692 4.436) 6.156 17.728 ( 2.742 -1.210 -1.093) 3.190 18.054 ( 1.290 1.398 1.452) 2.393 18.104 ( 1.250 -2.532 -3.260) 4.313 18.608 ( -4.230 5.029 1.909) 6.843 18.644 ( -5.418 4.922 -1.448) 7.462 18.704 ( -3.438 -3.884 1.914) 5.529 18.743 ( -3.217 -4.185 -1.875) 5.601 19.394 ( 2.581 9.312 4.870) 10.821 19.488 ( 0.506 6.583 -2.828) 7.182 19.629 ( 4.872 -3.802 1.558) 6.373 19.713 ( 2.932 -5.840 -5.112) 8.297 20.416 ( 0.856 5.325 5.679) 7.832 20.501 ( 2.223 -1.392 2.059) 3.335 20.566 ( -2.241 1.549 -5.980) 6.571 20.612 ( -0.669 -1.787 -6.342) 6.623 21.314 ( -0.661 -0.551 1.655) 1.865 21.324 ( -0.904 -1.468 0.898) 1.944 21.822 ( -4.190 -0.265 2.001) 4.651 21.856 ( -3.628 -3.227 -1.389) 5.050 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.22 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 6.265 13.393 11.369) 18.651 1.941 ( 8.056 12.370 6.059) 15.957 2.070 ( 0.133 -1.475 0.991) 1.782 2.185 ( 2.108 -4.515 -2.578) 5.611 2.288 ( 7.001 -4.111 4.473) 9.269 2.375 ( 5.906 -4.228 2.500) 7.681 2.488 ( 7.287 -5.754 -7.776) 12.111 2.614 ( 2.296 -10.058 -10.861) 14.980 2.966 ( 1.101 2.783 5.054) 5.874 3.012 ( -0.082 -1.035 1.205) 1.591 3.121 ( -4.285 4.115 3.867) 7.088 3.195 ( -4.225 -1.043 -0.668) 4.402 3.258 ( -5.536 0.327 -0.486) 5.567 3.314 ( -7.468 -1.612 -3.684) 8.482 3.470 ( -2.930 4.163 -1.354) 5.268 3.535 ( -3.741 -3.161 -6.458) 8.105 3.659 ( 0.399 4.142 5.369) 6.793 3.734 ( -0.973 4.779 0.038) 4.877 3.808 ( -1.299 -3.946 3.403) 5.370 3.839 ( -0.172 0.045 0.635) 0.660 4.081 ( 3.680 6.636 1.225) 7.687 4.168 ( 7.960 2.820 -6.374) 10.580 4.360 ( 3.819 -3.088 3.207) 5.866 4.404 ( 4.036 -4.571 -1.176) 6.210 4.586 ( 1.948 4.151 1.925) 4.973 4.703 ( 0.738 -0.511 -7.943) 7.993 4.821 ( 0.047 -0.212 1.269) 1.287 4.886 ( -1.120 -4.147 -4.484) 6.210 5.392 ( 1.214 5.103 3.266) 6.179 5.430 ( 0.750 3.370 -0.124) 3.454 5.539 ( -0.802 -2.324 1.895) 3.104 5.559 ( 0.554 -2.871 -0.064) 2.925 5.679 ( 1.667 5.678 3.945) 7.112 5.737 ( 0.843 4.445 -1.026) 4.640 5.804 ( 2.971 -2.915 -0.346) 4.176 5.831 ( 1.386 -1.616 -2.268) 3.111 5.976 ( -4.323 3.886 2.414) 6.294 6.022 ( -3.168 1.488 -1.135) 3.680 6.083 ( -6.718 -4.835 0.776) 8.313 6.135 ( -6.791 -7.196 -3.345) 10.445 7.263 ( 2.415 1.888 3.455) 4.618 7.297 ( 2.375 -0.697 0.606) 2.548 7.428 ( -0.627 -0.383 -0.300) 0.794 7.446 ( -0.578 -1.642 -1.565) 2.341 7.716 ( 0.638 3.248 3.228) 4.623 7.761 ( 1.604 1.187 -0.857) 2.171 7.898 ( -1.792 -2.733 1.764) 3.713 7.951 ( -1.503 -5.671 -2.907) 6.547 8.433 ( -3.419 5.583 4.169) 7.761 8.502 ( -4.265 3.962 -1.833) 6.103 8.602 ( -3.940 -6.753 1.855) 8.035 8.658 ( -4.386 -7.320 -2.882) 9.008 9.497 ( 1.967 2.797 3.090) 4.608 9.534 ( 1.424 -0.007 1.969) 2.430 9.562 ( 1.820 2.747 -2.325) 4.033 9.597 ( 1.900 0.089 -3.310) 3.817 9.976 ( 3.685 1.095 0.947) 3.959 10.002 ( 2.909 -0.288 -0.270) 2.935 10.034 ( 3.829 -1.290 -1.389) 4.272 10.054 ( 3.092 -2.447 -2.427) 4.630 10.972 ( 7.727 6.131 0.753) 9.893 10.981 ( 8.198 6.203 -0.164) 10.281 11.165 ( 6.572 -3.530 -0.096) 7.461 11.188 ( 6.663 -4.815 -2.363) 8.553 12.142 ( 4.441 0.797 1.505) 4.756 12.155 ( 4.231 -0.189 0.177) 4.239 12.249 ( 3.111 -0.303 1.561) 3.494 12.265 ( 3.054 -1.355 -0.062) 3.342 12.815 ( 0.097 5.437 8.083) 9.742 12.885 ( 2.077 0.719 2.647) 3.440 13.100 ( -5.407 -3.068 -2.113) 6.566 13.169 ( -6.099 -7.514 -6.986) 11.935 14.013 ( -4.951 3.591 4.165) 7.400 14.051 ( -6.509 0.998 1.639) 6.786 14.160 ( -3.466 1.677 -0.212) 3.856 14.204 ( -4.717 -1.676 -3.338) 6.017 14.851 ( -2.278 3.099 5.250) 6.508 14.893 ( -1.320 -0.218 2.123) 2.510 15.119 ( -9.663 1.678 -1.972) 10.004 15.190 ( -9.191 -4.357 -7.880) 12.866 15.911 ( 3.814 3.444 3.974) 6.497 15.964 ( 3.293 -0.541 -0.585) 3.388 16.222 ( 5.920 -0.996 2.042) 6.341 16.290 ( 6.297 -6.273 -4.028) 9.758 16.873 ( 5.608 4.933 2.601) 7.909 16.926 ( 7.488 2.357 -1.808) 8.056 17.138 ( 0.155 -2.565 0.488) 2.615 17.196 ( 1.952 -5.480 -4.524) 7.369 17.743 ( 4.571 5.496 4.677) 8.542 17.812 ( 4.921 0.186 -1.787) 5.239 18.067 ( -0.309 -1.337 2.218) 2.608 18.115 ( -0.245 -4.515 -2.280) 5.064 18.533 ( -2.970 3.727 0.864) 4.843 18.546 ( -3.372 4.331 -0.468) 5.509 18.622 ( -3.987 -4.031 1.205) 5.796 18.653 ( -4.835 -5.185 -1.704) 7.291 19.420 ( 0.354 8.067 3.871) 8.955 19.490 ( -0.140 4.376 -2.361) 4.974 19.731 ( 3.957 -2.003 1.838) 4.801 19.801 ( 4.147 -5.665 -4.505) 8.342 20.423 ( -0.123 4.231 4.062) 5.866 20.491 ( -2.816 -0.976 -0.800) 3.086 20.565 ( 1.996 1.282 -2.029) 3.121 20.607 ( 0.181 -1.883 -4.468) 4.853 21.302 ( -0.253 -0.173 2.050) 2.072 21.313 ( 0.029 -1.045 1.088) 1.509 21.715 ( -5.857 1.077 1.415) 6.120 21.753 ( -6.035 -2.310 -2.253) 6.843 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 7.328 5.263 6.275) 10.990 2.059 ( 3.383 1.492 -0.841) 3.791 2.123 ( 4.095 1.298 4.727) 6.388 2.204 ( 1.648 -2.746 -2.609) 4.131 2.445 ( 5.801 0.398 4.827) 7.557 2.503 ( 5.897 -4.083 4.432) 8.431 2.585 ( -0.958 -0.779 -6.746) 6.858 2.635 ( 1.436 -4.573 -6.815) 8.332 2.934 ( -4.287 1.883 2.592) 5.352 2.981 ( -3.118 -2.156 0.062) 3.791 3.063 ( -2.628 3.424 0.311) 4.328 3.106 ( -5.076 0.881 -3.027) 5.975 3.166 ( -3.007 0.718 1.351) 3.374 3.203 ( 1.201 -2.507 1.260) 3.052 3.385 ( -1.838 0.433 -4.584) 4.958 3.460 ( -1.293 -4.465 -8.043) 9.290 3.645 ( -1.611 5.808 4.278) 7.391 3.712 ( -1.530 4.748 -0.725) 5.041 3.801 ( -0.379 -3.565 1.967) 4.090 3.857 ( -0.400 -4.293 -1.701) 4.635 4.220 ( 8.072 8.647 6.529) 13.512 4.317 ( 5.616 2.611 -1.466) 6.364 4.442 ( 3.594 -1.990 5.134) 6.575 4.464 ( 1.635 -2.908 2.772) 4.338 4.627 ( 1.930 5.535 -1.059) 5.957 4.714 ( -0.168 2.908 -5.090) 5.864 4.825 ( 0.582 -2.343 -1.568) 2.879 4.853 ( -1.628 -4.631 -2.980) 5.743 5.386 ( -2.055 2.788 4.126) 5.387 5.421 ( -0.806 0.679 0.841) 1.348 5.496 ( -3.075 0.363 0.009) 3.097 5.517 ( -3.729 -1.485 -1.809) 4.403 5.710 ( 0.554 7.601 1.473) 7.762 5.725 ( -1.335 5.741 0.256) 5.900 5.829 ( -0.711 -0.672 0.344) 1.037 5.859 ( 0.822 -2.407 -1.724) 3.072 5.940 ( 1.352 -2.531 1.900) 3.441 5.988 ( -0.555 -3.661 -0.067) 3.703 5.999 ( -1.001 -3.764 -2.064) 4.408 6.026 ( -2.990 -4.217 -2.801) 5.880 7.338 ( 4.389 2.142 3.750) 6.158 7.370 ( 4.437 -0.168 1.635) 4.732 7.437 ( 1.169 0.386 -0.474) 1.319 7.459 ( 1.792 -1.285 -1.660) 2.760 7.699 ( -2.413 4.130 3.452) 5.899 7.758 ( -2.453 3.233 -2.128) 4.583 7.831 ( -3.824 -5.315 1.913) 6.822 7.880 ( -4.607 -5.732 -2.589) 7.797 8.383 ( -1.130 4.983 3.280) 6.072 8.435 ( -2.212 3.643 -1.205) 4.429 8.544 ( -1.585 -6.436 0.926) 6.693 8.584 ( -2.654 -6.685 -2.358) 7.569 9.541 ( 2.252 3.244 2.356) 4.599 9.572 ( 1.946 1.370 0.697) 2.480 9.599 ( 1.451 3.340 -0.334) 3.657 9.637 ( 1.511 0.692 -2.787) 3.245 10.031 ( 1.838 0.372 2.112) 2.824 10.054 ( 1.845 -1.238 0.904) 2.399 10.108 ( 2.998 -1.520 -2.996) 4.502 10.114 ( 2.545 -2.172 -3.387) 4.761 11.101 ( 4.548 6.357 1.249) 7.915 11.115 ( 4.512 6.320 -0.025) 7.765 11.268 ( 3.301 -4.054 -0.031) 5.228 11.290 ( 3.037 -4.874 -2.184) 6.144 12.238 ( 4.480 0.593 1.577) 4.787 12.247 ( 4.362 -0.076 0.672) 4.414 12.323 ( 3.442 -0.377 1.114) 3.637 12.335 ( 3.297 -1.151 0.092) 3.493 12.791 ( -1.616 9.383 4.759) 10.644 12.867 ( -3.351 7.492 -2.368) 8.543 13.040 ( -0.599 -11.015 1.793) 11.176 13.089 ( -2.109 -10.586 -2.579) 11.097 13.954 ( -0.767 2.740 1.730) 3.330 13.971 ( -1.402 1.608 0.318) 2.157 14.092 ( -3.019 1.463 0.798) 3.449 14.121 ( -3.545 -0.890 -1.819) 4.083 14.784 ( -3.338 3.088 6.086) 7.598 14.832 ( -3.929 -0.572 3.863) 5.539 14.946 ( -6.440 1.221 -4.735) 8.086 15.004 ( -7.973 -3.384 -8.220) 11.941 16.016 ( 5.800 2.380 4.507) 7.721 16.062 ( 5.556 -1.307 1.083) 5.810 16.302 ( 1.586 1.262 1.626) 2.599 16.376 ( 1.455 -4.855 -4.615) 6.854 16.981 ( 4.813 6.314 1.973) 8.180 17.049 ( 3.802 6.838 -4.245) 8.901 17.163 ( 2.754 -7.188 2.422) 8.069 17.238 ( 1.888 -7.059 -4.387) 8.522 17.839 ( 4.312 6.848 4.293) 9.161 17.905 ( 3.564 4.310 -1.847) 5.890 18.057 ( 0.135 -5.610 3.187) 6.454 18.116 ( 0.886 -7.260 -2.502) 7.730 18.474 ( -2.835 2.339 1.610) 4.013 18.496 ( -2.157 1.205 -0.436) 2.508 18.539 ( -4.329 -1.301 -0.101) 4.521 18.559 ( -3.862 -3.074 -1.643) 5.202 19.437 ( 1.643 8.230 3.051) 8.930 19.497 ( 1.084 5.586 -2.698) 6.298 19.762 ( -0.886 -3.647 2.834) 4.703 19.837 ( -1.027 -7.705 -4.316) 8.891 20.437 ( 1.888 1.998 1.677) 3.220 20.461 ( 0.477 0.276 -0.607) 0.820 20.592 ( 0.299 0.471 -0.748) 0.934 20.608 ( -0.457 -1.018 -2.226) 2.490 21.312 ( 1.293 0.925 2.500) 2.963 21.326 ( 1.289 -0.274 1.137) 1.741 21.591 ( -5.830 0.965 0.377) 5.921 21.621 ( -6.342 -1.686 -2.444) 7.002 ======================= Grid point 112 (45/45) ======================= q-point: ( 0.44 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 1.496 4.129 5.386) 6.949 2.085 ( -0.683 3.420 4.780) 5.917 2.215 ( 4.861 -0.643 -1.866) 5.247 2.267 ( 1.666 -3.653 -5.240) 6.602 2.529 ( 3.193 0.126 -0.626) 3.256 2.537 ( 0.976 0.824 -1.035) 1.644 2.576 ( -0.545 -1.583 -0.205) 1.686 2.632 ( -2.862 -4.559 -3.915) 6.656 2.871 ( -0.733 1.240 1.737) 2.257 2.918 ( -1.467 -1.595 -2.036) 2.973 2.935 ( -5.629 -0.340 1.302) 5.788 2.974 ( -5.496 -2.545 -2.027) 6.387 3.241 ( 7.540 6.471 7.264) 12.308 3.327 ( 4.771 0.885 5.888) 7.630 3.408 ( 2.285 4.326 -4.629) 6.735 3.470 ( -0.582 -0.130 -3.753) 3.800 3.623 ( 1.361 2.908 1.383) 3.496 3.671 ( -1.356 2.037 -1.659) 2.956 3.751 ( -3.375 -4.207 -2.324) 5.873 3.798 ( -4.890 -5.202 -4.430) 8.403 4.355 ( 4.767 4.136 4.548) 7.779 4.398 ( 1.721 2.324 1.337) 3.186 4.458 ( -0.002 -0.644 3.443) 3.503 4.490 ( -1.122 -2.224 1.716) 3.025 4.683 ( 2.968 3.967 0.758) 5.012 4.705 ( 0.095 2.004 0.549) 2.080 4.814 ( -0.002 -3.504 -0.916) 3.622 4.845 ( -1.106 -5.524 -4.126) 6.983 5.352 ( -0.137 3.871 2.955) 4.872 5.390 ( -3.454 2.193 0.705) 4.152 5.436 ( 0.517 -1.339 -0.721) 1.606 5.466 ( -1.941 -2.378 -2.393) 3.892 5.705 ( 0.013 7.553 0.967) 7.614 5.713 ( -0.543 7.728 0.500) 7.763 5.815 ( 0.083 -0.517 -1.074) 1.195 5.841 ( -2.007 -0.938 -3.119) 3.826 5.964 ( 1.117 -2.077 0.667) 2.451 5.981 ( -0.504 -1.678 -0.773) 1.915 6.010 ( 1.458 -6.098 0.388) 6.282 6.022 ( 0.404 -5.949 -0.646) 5.998 7.420 ( 3.039 2.741 3.198) 5.193 7.443 ( 1.164 1.998 1.910) 2.999 7.481 ( 3.213 -0.762 0.970) 3.441 7.506 ( 1.714 -2.085 -0.546) 2.754 7.638 ( -1.951 5.083 1.606) 5.677 7.672 ( -4.294 4.028 -1.629) 6.109 7.775 ( -1.350 -6.424 0.443) 6.579 7.794 ( -3.084 -6.298 -1.244) 7.122 8.383 ( 0.848 5.009 1.396) 5.268 8.404 ( -1.047 4.616 -0.506) 4.760 8.528 ( -0.055 -6.613 -0.030) 6.613 8.543 ( -1.409 -6.466 -1.329) 6.750 9.585 ( 1.675 3.766 1.540) 4.400 9.600 ( 0.370 3.791 0.098) 3.810 9.625 ( 1.346 1.958 0.499) 2.428 9.648 ( -0.493 1.198 -1.605) 2.063 10.061 ( 1.086 -0.615 2.647) 2.927 10.073 ( 0.055 -1.469 2.074) 2.542 10.150 ( 1.033 -1.713 -4.399) 4.832 10.152 ( 0.877 -1.840 -4.073) 4.554 11.163 ( 1.600 6.546 1.029) 6.817 11.170 ( 0.996 6.611 0.409) 6.698 11.311 ( 1.169 -5.057 -0.347) 5.202 11.321 ( 0.270 -5.275 -1.296) 5.439 12.316 ( 2.888 0.669 1.841) 3.490 12.328 ( 2.957 -0.141 0.912) 3.098 12.360 ( 0.128 -0.090 0.836) 0.851 12.376 ( -0.020 -1.261 -0.362) 1.312 12.783 ( 0.918 9.688 1.453) 9.840 12.811 ( -1.675 9.240 -1.204) 9.467 13.034 ( -0.034 -12.331 1.343) 12.404 13.051 ( -1.606 -11.902 -0.321) 12.015 13.969 ( 1.795 2.275 1.758) 3.390 13.981 ( 1.589 1.245 1.095) 2.297 14.035 ( -2.222 1.989 -0.035) 2.983 14.053 ( -3.010 0.398 -1.295) 3.300 14.741 ( -0.467 1.975 4.022) 4.505 14.762 ( -2.333 0.570 2.956) 3.809 14.858 ( -1.879 -0.761 -4.711) 5.129 14.879 ( -3.824 -2.095 -6.105) 7.502 16.129 ( 4.524 2.469 5.602) 7.612 16.161 ( 2.543 0.450 4.384) 5.088 16.308 ( 0.357 -0.652 -2.081) 2.210 16.354 ( -2.876 -3.925 -4.744) 6.796 17.064 ( 2.810 6.575 -0.346) 7.158 17.089 ( 0.351 7.429 -2.915) 7.988 17.227 ( 2.631 -8.061 0.967) 8.535 17.258 ( -0.235 -7.586 -2.024) 7.855 17.917 ( 3.106 6.920 2.549) 8.002 17.949 ( 0.418 7.133 -0.238) 7.149 18.091 ( 2.763 -7.159 2.420) 8.046 18.133 ( -0.384 -7.860 -1.505) 8.012 18.428 ( -0.809 1.458 1.540) 2.270 18.454 ( -3.026 1.074 0.508) 3.251 18.461 ( -0.741 -1.499 -1.234) 2.078 18.490 ( -2.899 -1.852 -2.079) 4.019 19.487 ( 2.760 9.649 1.773) 10.191 19.520 ( 0.192 9.564 -1.349) 9.660 19.735 ( -0.320 -8.462 1.123) 8.543 19.777 ( -3.678 -9.469 -2.905) 10.566 20.493 ( 2.847 0.616 1.704) 3.375 20.499 ( 2.300 0.189 1.159) 2.582 20.577 ( -1.344 0.387 -1.739) 2.232 20.582 ( -1.763 -0.158 -2.110) 2.754 21.352 ( 2.191 2.035 2.967) 4.212 21.362 ( 1.649 1.403 2.284) 3.147 21.489 ( -3.245 -0.679 -1.416) 3.605 21.505 ( -4.317 -1.826 -2.620) 5.369 =================== 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 3/24300 10.0 787.072 768.511 1319.840 0.000 0.000 0.000 3/24300 20.0 236.556 232.562 275.660 0.000 0.000 0.000 3/24300 30.0 96.782 100.099 108.887 0.000 0.000 0.000 3/24300 40.0 53.402 55.683 58.721 0.000 0.000 0.000 3/24300 50.0 34.892 36.266 37.842 0.000 0.000 0.000 3/24300 60.0 25.275 26.158 27.167 0.000 0.000 0.000 3/24300 70.0 19.575 20.192 20.909 0.000 0.000 0.000 3/24300 80.0 15.873 16.336 16.875 0.000 0.000 0.000 3/24300 90.0 13.302 13.670 14.090 0.000 0.000 0.000 3/24300 100.0 11.425 11.731 12.065 0.000 0.000 0.000 3/24300 110.0 10.002 10.263 10.534 0.000 0.000 0.000 3/24300 120.0 8.888 9.117 9.339 0.000 0.000 0.000 3/24300 130.0 7.994 8.200 8.383 0.000 0.000 0.000 3/24300 140.0 7.263 7.449 7.602 0.000 0.000 0.000 3/24300 150.0 6.653 6.825 6.952 0.000 0.000 0.000 3/24300 160.0 6.138 6.297 6.405 0.000 0.000 0.000 3/24300 170.0 5.697 5.846 5.937 0.000 0.000 0.000 3/24300 180.0 5.316 5.456 5.532 0.000 0.000 0.000 3/24300 190.0 4.983 5.116 5.180 0.000 0.000 0.000 3/24300 200.0 4.689 4.816 4.870 0.000 0.000 0.000 3/24300 210.0 4.429 4.551 4.595 0.000 0.000 0.000 3/24300 220.0 4.197 4.313 4.350 0.000 0.000 0.000 3/24300 230.0 3.988 4.100 4.131 0.000 0.000 0.000 3/24300 240.0 3.799 3.907 3.932 0.000 0.000 0.000 3/24300 250.0 3.628 3.732 3.753 0.000 0.000 0.000 3/24300 260.0 3.472 3.573 3.589 0.000 0.000 0.000 3/24300 270.0 3.329 3.427 3.439 0.000 0.000 0.000 3/24300 280.0 3.197 3.292 3.302 0.000 0.000 0.000 3/24300 290.0 3.076 3.169 3.175 0.000 0.000 0.000 3/24300 300.0 2.964 3.054 3.058 0.000 0.000 0.000 3/24300 310.0 2.860 2.947 2.949 0.000 0.000 0.000 3/24300 320.0 2.763 2.848 2.848 0.000 0.000 0.000 3/24300 330.0 2.673 2.756 2.754 0.000 0.000 0.000 3/24300 340.0 2.588 2.669 2.666 0.000 0.000 0.000 3/24300 350.0 2.509 2.588 2.584 0.000 0.000 0.000 3/24300 360.0 2.434 2.512 2.506 0.000 0.000 0.000 3/24300 370.0 2.364 2.440 2.434 0.000 0.000 0.000 3/24300 380.0 2.298 2.373 2.365 0.000 0.000 0.000 3/24300 390.0 2.236 2.309 2.300 0.000 0.000 0.000 3/24300 400.0 2.177 2.248 2.239 0.000 0.000 0.000 3/24300 410.0 2.121 2.191 2.181 0.000 0.000 0.000 3/24300 420.0 2.068 2.136 2.126 0.000 0.000 0.000 3/24300 430.0 2.018 2.085 2.074 0.000 0.000 0.000 3/24300 440.0 1.970 2.035 2.024 0.000 0.000 0.000 3/24300 450.0 1.924 1.988 1.977 0.000 0.000 0.000 3/24300 460.0 1.880 1.944 1.932 0.000 0.000 0.000 3/24300 470.0 1.839 1.901 1.889 0.000 0.000 0.000 3/24300 480.0 1.799 1.860 1.848 0.000 0.000 0.000 3/24300 490.0 1.761 1.821 1.808 0.000 0.000 0.000 3/24300 500.0 1.724 1.783 1.771 0.000 0.000 0.000 3/24300 510.0 1.689 1.747 1.735 0.000 0.000 0.000 3/24300 520.0 1.656 1.713 1.700 0.000 0.000 0.000 3/24300 530.0 1.624 1.680 1.667 0.000 0.000 0.000 3/24300 540.0 1.593 1.648 1.635 0.000 0.000 0.000 3/24300 550.0 1.563 1.617 1.604 0.000 0.000 0.000 3/24300 560.0 1.534 1.587 1.574 0.000 0.000 0.000 3/24300 570.0 1.507 1.559 1.546 0.000 0.000 0.000 3/24300 580.0 1.480 1.531 1.518 0.000 0.000 0.000 3/24300 590.0 1.454 1.505 1.492 0.000 0.000 0.000 3/24300 600.0 1.429 1.479 1.466 0.000 0.000 0.000 3/24300 610.0 1.405 1.455 1.442 0.000 0.000 0.000 3/24300 620.0 1.382 1.431 1.418 0.000 0.000 0.000 3/24300 630.0 1.360 1.408 1.395 0.000 0.000 0.000 3/24300 640.0 1.338 1.385 1.372 0.000 0.000 0.000 3/24300 650.0 1.317 1.364 1.351 0.000 0.000 0.000 3/24300 660.0 1.297 1.343 1.330 0.000 0.000 0.000 3/24300 670.0 1.277 1.322 1.309 0.000 0.000 0.000 3/24300 680.0 1.258 1.303 1.290 0.000 0.000 0.000 3/24300 690.0 1.239 1.283 1.271 0.000 0.000 0.000 3/24300 700.0 1.221 1.265 1.252 0.000 0.000 0.000 3/24300 710.0 1.204 1.247 1.234 0.000 0.000 0.000 3/24300 720.0 1.187 1.229 1.217 0.000 0.000 0.000 3/24300 730.0 1.170 1.212 1.200 0.000 0.000 0.000 3/24300 740.0 1.154 1.196 1.183 0.000 0.000 0.000 3/24300 750.0 1.139 1.179 1.167 0.000 0.000 0.000 3/24300 760.0 1.123 1.164 1.151 0.000 0.000 0.000 3/24300 770.0 1.109 1.148 1.136 0.000 0.000 0.000 3/24300 780.0 1.094 1.134 1.121 0.000 0.000 0.000 3/24300 790.0 1.080 1.119 1.107 0.000 0.000 0.000 3/24300 800.0 1.066 1.105 1.093 0.000 0.000 0.000 3/24300 810.0 1.053 1.091 1.079 0.000 0.000 0.000 3/24300 820.0 1.040 1.078 1.066 0.000 0.000 0.000 3/24300 830.0 1.027 1.065 1.053 0.000 0.000 0.000 3/24300 840.0 1.015 1.052 1.040 0.000 0.000 0.000 3/24300 850.0 1.003 1.039 1.028 0.000 0.000 0.000 3/24300 860.0 0.991 1.027 1.016 0.000 0.000 0.000 3/24300 870.0 0.980 1.015 1.004 0.000 0.000 0.000 3/24300 880.0 0.968 1.004 0.992 0.000 0.000 0.000 3/24300 890.0 0.957 0.992 0.981 0.000 0.000 0.000 3/24300 900.0 0.947 0.981 0.970 0.000 0.000 0.000 3/24300 910.0 0.936 0.970 0.959 0.000 0.000 0.000 3/24300 920.0 0.926 0.960 0.949 0.000 0.000 0.000 3/24300 930.0 0.916 0.949 0.938 0.000 0.000 0.000 3/24300 940.0 0.906 0.939 0.928 0.000 0.000 0.000 3/24300 950.0 0.896 0.929 0.918 0.000 0.000 0.000 3/24300 960.0 0.887 0.919 0.909 0.000 0.000 0.000 3/24300 970.0 0.878 0.910 0.899 0.000 0.000 0.000 3/24300 980.0 0.869 0.900 0.890 0.000 0.000 0.000 3/24300 990.0 0.860 0.891 0.881 0.000 0.000 0.000 3/24300 1000.0 0.851 0.882 0.872 0.000 0.000 0.000 3/24300 Thermal conductivity related properties were written into "kappa-m955.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:00:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|