----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:35:49]------------------------- 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: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.758123040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.461720880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.942489780000001 Atomic positions (fractional): *1 O 0.38564699556812 0.58605301190627 0.93177406665239 15.999 2 O 0.61435300443188 0.58605301190627 0.56822593334761 15.999 3 O 0.11435300443188 0.91394698809373 0.43177406665239 15.999 4 O 0.88564699556812 0.91394698809373 0.06822593334761 15.999 5 O 0.61435300443188 0.41394698809373 0.06822593334761 15.999 6 O 0.38564699556812 0.41394698809373 0.43177406665239 15.999 7 O 0.88564699556812 0.08605301190627 0.56822593334761 15.999 8 O 0.11435300443188 0.08605301190627 0.93177406665239 15.999 *9 O 0.28945892095593 0.00689166181246 0.85710901216432 15.999 10 O 0.71054107904407 0.00689166181246 0.64289098783568 15.999 11 O 0.21054107904407 0.49310833818754 0.35710901216432 15.999 12 O 0.78945892095593 0.49310833818754 0.14289098783568 15.999 *13 O 0.07004067658656 0.39657106502095 0.60427647642737 15.999 14 O 0.92995932341344 0.39657106502095 0.89572352357263 15.999 15 O 0.42995932341344 0.10342893497905 0.10427647642737 15.999 16 O 0.57004067658656 0.10342893497905 0.39572352357263 15.999 17 O 0.92995932341344 0.60342893497905 0.39572352357263 15.999 18 O 0.07004067658656 0.60342893497905 0.10427647642737 15.999 19 O 0.57004067658656 0.89657106502095 0.89572352357263 15.999 20 O 0.42995932341344 0.89657106502095 0.60427647642737 15.999 21 O 0.21054107904407 0.50689166181246 0.85710901216432 15.999 22 O 0.78945892095593 0.50689166181246 0.64289098783568 15.999 23 O 0.28945892095593 0.99310833818754 0.35710901216432 15.999 24 O 0.71054107904407 0.99310833818754 0.14289098783568 15.999 *25 I 0.33576379496403 0.75199880394398 0.69819458751396 126.904 26 I 0.66423620503597 0.75199880394398 0.80180541248604 126.904 27 I 0.16423620503597 0.74800119605602 0.19819458751396 126.904 28 I 0.83576379496403 0.74800119605602 0.30180541248604 126.904 29 I 0.66423620503597 0.24800119605602 0.30180541248604 126.904 30 I 0.33576379496403 0.24800119605602 0.19819458751396 126.904 31 I 0.83576379496403 0.25199880394398 0.80180541248604 126.904 32 I 0.16423620503597 0.25199880394398 0.69819458751396 126.904 *33 Pb 0.50000000000000 0.75221308111426 0.25000000000000 207.200 34 Pb 0.00000000000000 0.74778691888574 0.75000000000000 207.200 35 Pb 0.50000000000000 0.24778691888574 0.75000000000000 207.200 36 Pb 0.00000000000000 0.25221308111426 0.25000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.758123040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.461720880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.942489780000001 Atomic positions (fractional): *1 O 0.38564699556812 0.58605301190627 0.93177406665239 15.999 > 1 2 O 0.61435300443188 0.58605301190627 0.56822593334761 15.999 > 2 3 O 0.11435300443188 0.91394698809373 0.43177406665239 15.999 > 3 4 O 0.88564699556812 0.91394698809373 0.06822593334761 15.999 > 4 5 O 0.61435300443188 0.41394698809373 0.06822593334761 15.999 > 5 6 O 0.38564699556812 0.41394698809373 0.43177406665239 15.999 > 6 7 O 0.88564699556812 0.08605301190627 0.56822593334761 15.999 > 7 8 O 0.11435300443188 0.08605301190627 0.93177406665239 15.999 > 8 *9 O 0.28945892095593 0.00689166181246 0.85710901216432 15.999 > 9 10 O 0.71054107904407 0.00689166181246 0.64289098783568 15.999 > 10 11 O 0.21054107904407 0.49310833818754 0.35710901216432 15.999 > 11 12 O 0.78945892095593 0.49310833818754 0.14289098783568 15.999 > 12 *13 O 0.07004067658656 0.39657106502095 0.60427647642737 15.999 > 13 14 O 0.92995932341344 0.39657106502095 0.89572352357263 15.999 > 14 15 O 0.42995932341344 0.10342893497905 0.10427647642737 15.999 > 15 16 O 0.57004067658656 0.10342893497905 0.39572352357263 15.999 > 16 17 O 0.92995932341344 0.60342893497905 0.39572352357263 15.999 > 17 18 O 0.07004067658656 0.60342893497905 0.10427647642737 15.999 > 18 19 O 0.57004067658656 0.89657106502095 0.89572352357263 15.999 > 19 20 O 0.42995932341344 0.89657106502095 0.60427647642737 15.999 > 20 21 O 0.21054107904407 0.50689166181246 0.85710901216432 15.999 > 21 22 O 0.78945892095593 0.50689166181246 0.64289098783568 15.999 > 22 23 O 0.28945892095593 0.99310833818754 0.35710901216432 15.999 > 23 24 O 0.71054107904407 0.99310833818754 0.14289098783568 15.999 > 24 *25 I 0.33576379496403 0.75199880394398 0.69819458751396 126.904 > 25 26 I 0.66423620503597 0.75199880394398 0.80180541248604 126.904 > 26 27 I 0.16423620503597 0.74800119605602 0.19819458751396 126.904 > 27 28 I 0.83576379496403 0.74800119605602 0.30180541248604 126.904 > 28 29 I 0.66423620503597 0.24800119605602 0.30180541248604 126.904 > 29 30 I 0.33576379496403 0.24800119605602 0.19819458751396 126.904 > 30 31 I 0.83576379496403 0.25199880394398 0.80180541248604 126.904 > 31 32 I 0.16423620503597 0.25199880394398 0.69819458751396 126.904 > 32 *33 Pb 0.50000000000000 0.75221308111426 0.25000000000000 207.200 > 33 34 Pb 0.00000000000000 0.74778691888574 0.75000000000000 207.200 > 34 35 Pb 0.50000000000000 0.24778691888574 0.75000000000000 207.200 > 35 36 Pb 0.00000000000000 0.25221308111426 0.25000000000000 207.200 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.758123040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.923441759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.884979560000001 Atomic positions (fractional): *1 O 0.38564699556812 0.29302650595314 0.46588703332620 15.999 > 1 2 O 0.38564699556812 0.79302650595314 0.46588703332620 15.999 > 1 3 O 0.38564699556812 0.29302650595314 0.96588703332620 15.999 > 1 4 O 0.38564699556812 0.79302650595314 0.96588703332620 15.999 > 1 5 O 0.61435300443188 0.29302650595314 0.28411296667380 15.999 > 2 6 O 0.61435300443188 0.79302650595314 0.28411296667380 15.999 > 2 7 O 0.61435300443188 0.29302650595314 0.78411296667380 15.999 > 2 8 O 0.61435300443188 0.79302650595314 0.78411296667380 15.999 > 2 9 O 0.11435300443188 0.45697349404686 0.21588703332620 15.999 > 3 10 O 0.11435300443188 0.95697349404686 0.21588703332620 15.999 > 3 11 O 0.11435300443188 0.45697349404686 0.71588703332620 15.999 > 3 12 O 0.11435300443188 0.95697349404686 0.71588703332620 15.999 > 3 13 O 0.88564699556812 0.45697349404686 0.03411296667380 15.999 > 4 14 O 0.88564699556812 0.95697349404686 0.03411296667380 15.999 > 4 15 O 0.88564699556812 0.45697349404686 0.53411296667380 15.999 > 4 16 O 0.88564699556812 0.95697349404686 0.53411296667380 15.999 > 4 17 O 0.61435300443188 0.20697349404686 0.03411296667380 15.999 > 5 18 O 0.61435300443188 0.70697349404686 0.03411296667380 15.999 > 5 19 O 0.61435300443188 0.20697349404686 0.53411296667380 15.999 > 5 20 O 0.61435300443188 0.70697349404686 0.53411296667380 15.999 > 5 21 O 0.38564699556812 0.20697349404686 0.21588703332620 15.999 > 6 22 O 0.38564699556812 0.70697349404686 0.21588703332620 15.999 > 6 23 O 0.38564699556812 0.20697349404686 0.71588703332620 15.999 > 6 24 O 0.38564699556812 0.70697349404686 0.71588703332620 15.999 > 6 25 O 0.88564699556812 0.04302650595314 0.28411296667380 15.999 > 7 26 O 0.88564699556812 0.54302650595314 0.28411296667380 15.999 > 7 27 O 0.88564699556812 0.04302650595314 0.78411296667380 15.999 > 7 28 O 0.88564699556812 0.54302650595314 0.78411296667380 15.999 > 7 29 O 0.11435300443188 0.04302650595314 0.46588703332620 15.999 > 8 30 O 0.11435300443188 0.54302650595314 0.46588703332620 15.999 > 8 31 O 0.11435300443188 0.04302650595314 0.96588703332620 15.999 > 8 32 O 0.11435300443188 0.54302650595314 0.96588703332620 15.999 > 8 *33 O 0.28945892095593 0.00344583090623 0.42855450608216 15.999 > 9 34 O 0.28945892095593 0.50344583090623 0.42855450608216 15.999 > 9 35 O 0.28945892095593 0.00344583090623 0.92855450608216 15.999 > 9 36 O 0.28945892095593 0.50344583090623 0.92855450608216 15.999 > 9 37 O 0.71054107904407 0.00344583090623 0.32144549391784 15.999 > 10 38 O 0.71054107904407 0.50344583090623 0.32144549391784 15.999 > 10 39 O 0.71054107904407 0.00344583090623 0.82144549391784 15.999 > 10 40 O 0.71054107904407 0.50344583090623 0.82144549391784 15.999 > 10 41 O 0.21054107904407 0.24655416909377 0.17855450608216 15.999 > 11 42 O 0.21054107904407 0.74655416909377 0.17855450608216 15.999 > 11 43 O 0.21054107904407 0.24655416909377 0.67855450608216 15.999 > 11 44 O 0.21054107904407 0.74655416909377 0.67855450608216 15.999 > 11 45 O 0.78945892095593 0.24655416909377 0.07144549391784 15.999 > 12 46 O 0.78945892095593 0.74655416909377 0.07144549391784 15.999 > 12 47 O 0.78945892095593 0.24655416909377 0.57144549391784 15.999 > 12 48 O 0.78945892095593 0.74655416909377 0.57144549391784 15.999 > 12 *49 O 0.07004067658656 0.19828553251048 0.30213823821369 15.999 > 13 50 O 0.07004067658656 0.69828553251048 0.30213823821369 15.999 > 13 51 O 0.07004067658656 0.19828553251048 0.80213823821369 15.999 > 13 52 O 0.07004067658656 0.69828553251048 0.80213823821369 15.999 > 13 53 O 0.92995932341344 0.19828553251048 0.44786176178631 15.999 > 14 54 O 0.92995932341344 0.69828553251048 0.44786176178631 15.999 > 14 55 O 0.92995932341344 0.19828553251048 0.94786176178631 15.999 > 14 56 O 0.92995932341344 0.69828553251048 0.94786176178631 15.999 > 14 57 O 0.42995932341344 0.05171446748952 0.05213823821369 15.999 > 15 58 O 0.42995932341344 0.55171446748952 0.05213823821369 15.999 > 15 59 O 0.42995932341344 0.05171446748952 0.55213823821369 15.999 > 15 60 O 0.42995932341344 0.55171446748952 0.55213823821369 15.999 > 15 61 O 0.57004067658656 0.05171446748952 0.19786176178631 15.999 > 16 62 O 0.57004067658656 0.55171446748952 0.19786176178631 15.999 > 16 63 O 0.57004067658656 0.05171446748952 0.69786176178631 15.999 > 16 64 O 0.57004067658656 0.55171446748952 0.69786176178631 15.999 > 16 65 O 0.92995932341344 0.30171446748952 0.19786176178631 15.999 > 17 66 O 0.92995932341344 0.80171446748952 0.19786176178631 15.999 > 17 67 O 0.92995932341344 0.30171446748952 0.69786176178631 15.999 > 17 68 O 0.92995932341344 0.80171446748952 0.69786176178631 15.999 > 17 69 O 0.07004067658656 0.30171446748952 0.05213823821369 15.999 > 18 70 O 0.07004067658656 0.80171446748952 0.05213823821369 15.999 > 18 71 O 0.07004067658656 0.30171446748952 0.55213823821369 15.999 > 18 72 O 0.07004067658656 0.80171446748952 0.55213823821369 15.999 > 18 73 O 0.57004067658656 0.44828553251048 0.44786176178631 15.999 > 19 74 O 0.57004067658656 0.94828553251048 0.44786176178631 15.999 > 19 75 O 0.57004067658656 0.44828553251048 0.94786176178631 15.999 > 19 76 O 0.57004067658656 0.94828553251048 0.94786176178631 15.999 > 19 77 O 0.42995932341344 0.44828553251048 0.30213823821369 15.999 > 20 78 O 0.42995932341344 0.94828553251048 0.30213823821369 15.999 > 20 79 O 0.42995932341344 0.44828553251048 0.80213823821369 15.999 > 20 80 O 0.42995932341344 0.94828553251048 0.80213823821369 15.999 > 20 81 O 0.21054107904407 0.25344583090623 0.42855450608216 15.999 > 21 82 O 0.21054107904407 0.75344583090623 0.42855450608216 15.999 > 21 83 O 0.21054107904407 0.25344583090623 0.92855450608216 15.999 > 21 84 O 0.21054107904407 0.75344583090623 0.92855450608216 15.999 > 21 85 O 0.78945892095593 0.25344583090623 0.32144549391784 15.999 > 22 86 O 0.78945892095593 0.75344583090623 0.32144549391784 15.999 > 22 87 O 0.78945892095593 0.25344583090623 0.82144549391784 15.999 > 22 88 O 0.78945892095593 0.75344583090623 0.82144549391784 15.999 > 22 89 O 0.28945892095593 0.49655416909377 0.17855450608216 15.999 > 23 90 O 0.28945892095593 0.99655416909377 0.17855450608216 15.999 > 23 91 O 0.28945892095593 0.49655416909377 0.67855450608216 15.999 > 23 92 O 0.28945892095593 0.99655416909377 0.67855450608216 15.999 > 23 93 O 0.71054107904407 0.49655416909377 0.07144549391784 15.999 > 24 94 O 0.71054107904407 0.99655416909377 0.07144549391784 15.999 > 24 95 O 0.71054107904407 0.49655416909377 0.57144549391784 15.999 > 24 96 O 0.71054107904407 0.99655416909377 0.57144549391784 15.999 > 24 *97 I 0.33576379496403 0.37599940197199 0.34909729375698 126.904 > 25 98 I 0.33576379496403 0.87599940197199 0.34909729375698 126.904 > 25 99 I 0.33576379496403 0.37599940197199 0.84909729375698 126.904 > 25 100 I 0.33576379496403 0.87599940197199 0.84909729375698 126.904 > 25 101 I 0.66423620503597 0.37599940197199 0.40090270624302 126.904 > 26 102 I 0.66423620503597 0.87599940197199 0.40090270624302 126.904 > 26 103 I 0.66423620503597 0.37599940197199 0.90090270624302 126.904 > 26 104 I 0.66423620503597 0.87599940197199 0.90090270624302 126.904 > 26 105 I 0.16423620503597 0.37400059802801 0.09909729375698 126.904 > 27 106 I 0.16423620503597 0.87400059802801 0.09909729375698 126.904 > 27 107 I 0.16423620503597 0.37400059802801 0.59909729375698 126.904 > 27 108 I 0.16423620503597 0.87400059802801 0.59909729375698 126.904 > 27 109 I 0.83576379496403 0.37400059802801 0.15090270624302 126.904 > 28 110 I 0.83576379496403 0.87400059802801 0.15090270624302 126.904 > 28 111 I 0.83576379496403 0.37400059802801 0.65090270624302 126.904 > 28 112 I 0.83576379496403 0.87400059802801 0.65090270624302 126.904 > 28 113 I 0.66423620503597 0.12400059802801 0.15090270624302 126.904 > 29 114 I 0.66423620503597 0.62400059802801 0.15090270624302 126.904 > 29 115 I 0.66423620503597 0.12400059802801 0.65090270624302 126.904 > 29 116 I 0.66423620503597 0.62400059802801 0.65090270624302 126.904 > 29 117 I 0.33576379496403 0.12400059802801 0.09909729375698 126.904 > 30 118 I 0.33576379496403 0.62400059802801 0.09909729375698 126.904 > 30 119 I 0.33576379496403 0.12400059802801 0.59909729375698 126.904 > 30 120 I 0.33576379496403 0.62400059802801 0.59909729375698 126.904 > 30 121 I 0.83576379496403 0.12599940197199 0.40090270624302 126.904 > 31 122 I 0.83576379496403 0.62599940197199 0.40090270624302 126.904 > 31 123 I 0.83576379496403 0.12599940197199 0.90090270624302 126.904 > 31 124 I 0.83576379496403 0.62599940197199 0.90090270624302 126.904 > 31 125 I 0.16423620503597 0.12599940197199 0.34909729375698 126.904 > 32 126 I 0.16423620503597 0.62599940197199 0.34909729375698 126.904 > 32 127 I 0.16423620503597 0.12599940197199 0.84909729375698 126.904 > 32 128 I 0.16423620503597 0.62599940197199 0.84909729375698 126.904 > 32 *129 Pb 0.50000000000000 0.37610654055713 0.12500000000000 207.200 > 33 130 Pb 0.50000000000000 0.87610654055713 0.12500000000000 207.200 > 33 131 Pb 0.50000000000000 0.37610654055713 0.62500000000000 207.200 > 33 132 Pb 0.50000000000000 0.87610654055713 0.62500000000000 207.200 > 33 133 Pb 0.00000000000000 0.37389345944287 0.37500000000000 207.200 > 34 134 Pb 0.00000000000000 0.87389345944287 0.37500000000000 207.200 > 34 135 Pb 0.00000000000000 0.37389345944287 0.87500000000000 207.200 > 34 136 Pb 0.00000000000000 0.87389345944287 0.87500000000000 207.200 > 34 137 Pb 0.50000000000000 0.12389345944287 0.37500000000000 207.200 > 35 138 Pb 0.50000000000000 0.62389345944287 0.37500000000000 207.200 > 35 139 Pb 0.50000000000000 0.12389345944287 0.87500000000000 207.200 > 35 140 Pb 0.50000000000000 0.62389345944287 0.87500000000000 207.200 > 35 141 Pb 0.00000000000000 0.12610654055713 0.12500000000000 207.200 > 36 142 Pb 0.00000000000000 0.62610654055713 0.12500000000000 207.200 > 36 143 Pb 0.00000000000000 0.12610654055713 0.62500000000000 207.200 > 36 144 Pb 0.00000000000000 0.62610654055713 0.62500000000000 207.200 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3458121 0.0000000 0.0000000 0.0000000 5.7839927 0.0000000 0.0000000 0.0000000 5.6344549 -------------------------- Born effective charges -------------------------- 1 O -1.7034281 0.3631500 -0.3721377 0.8661507 -2.3949770 1.5928982 -0.8396507 1.0015532 -2.6705942 2 O -1.7034281 -0.3631500 -0.3721377 -0.8661507 -2.3949770 -1.5928982 -0.8396507 -1.0015532 -2.6705942 3 O -1.7034281 0.3631500 0.3721377 0.8661507 -2.3949770 -1.5928982 0.8396507 -1.0015532 -2.6705942 4 O -1.7034281 -0.3631500 0.3721377 -0.8661507 -2.3949770 1.5928982 0.8396507 1.0015532 -2.6705942 5 O -1.7034281 0.3631500 -0.3721377 0.8661507 -2.3949770 1.5928982 -0.8396507 1.0015532 -2.6705942 6 O -1.7034281 -0.3631500 -0.3721377 -0.8661507 -2.3949770 -1.5928982 -0.8396507 -1.0015532 -2.6705942 7 O -1.7034281 0.3631500 0.3721377 0.8661507 -2.3949770 -1.5928982 0.8396507 -1.0015532 -2.6705942 8 O -1.7034281 -0.3631500 0.3721377 -0.8661507 -2.3949770 1.5928982 0.8396507 1.0015532 -2.6705942 9 O -2.0042573 1.2195172 0.4642161 0.8407756 -2.6830748 -1.0446903 0.0921433 -1.0759557 -2.1706236 10 O -2.0042573 -1.2195172 0.4642161 -0.8407756 -2.6830748 1.0446903 0.0921433 1.0759557 -2.1706236 11 O -2.0042573 1.2195172 -0.4642161 0.8407756 -2.6830748 1.0446903 -0.0921433 1.0759557 -2.1706236 12 O -2.0042573 -1.2195172 -0.4642161 -0.8407756 -2.6830748 -1.0446903 -0.0921433 -1.0759557 -2.1706236 13 O -2.8033450 1.0903229 -0.5861195 0.8756607 -1.9160137 0.0277213 -0.9281346 0.0919450 -1.9015054 14 O -2.8033450 -1.0903229 -0.5861195 -0.8756607 -1.9160137 -0.0277213 -0.9281346 -0.0919450 -1.9015054 15 O -2.8033450 1.0903229 0.5861195 0.8756607 -1.9160137 -0.0277213 0.9281346 -0.0919450 -1.9015054 16 O -2.8033450 -1.0903229 0.5861195 -0.8756607 -1.9160137 0.0277213 0.9281346 0.0919450 -1.9015054 17 O -2.8033450 1.0903229 -0.5861195 0.8756607 -1.9160137 0.0277213 -0.9281346 0.0919450 -1.9015054 18 O -2.8033450 -1.0903229 -0.5861195 -0.8756607 -1.9160137 -0.0277213 -0.9281346 -0.0919450 -1.9015054 19 O -2.8033450 1.0903229 0.5861195 0.8756607 -1.9160137 -0.0277213 0.9281346 -0.0919450 -1.9015054 20 O -2.8033450 -1.0903229 0.5861195 -0.8756607 -1.9160137 0.0277213 0.9281346 0.0919450 -1.9015054 21 O -2.0042573 -1.2195172 -0.4642161 -0.8407756 -2.6830748 -1.0446903 -0.0921433 -1.0759557 -2.1706236 22 O -2.0042573 1.2195172 -0.4642161 0.8407756 -2.6830748 1.0446903 -0.0921433 1.0759557 -2.1706236 23 O -2.0042573 -1.2195172 0.4642161 -0.8407756 -2.6830748 1.0446903 0.0921433 1.0759557 -2.1706236 24 O -2.0042573 1.2195172 0.4642161 0.8407756 -2.6830748 -1.0446903 0.0921433 -1.0759557 -2.1706236 25 I 4.6249133 -0.2887426 -0.9936615 -0.9032521 5.2900119 -1.0462656 -0.3333694 -0.5126968 4.9711117 26 I 4.6249133 0.2887426 -0.9936615 0.9032521 5.2900119 1.0462656 -0.3333694 0.5126968 4.9711117 27 I 4.6249133 -0.2887426 0.9936615 -0.9032521 5.2900119 1.0462656 0.3333694 0.5126968 4.9711117 28 I 4.6249133 0.2887426 0.9936615 0.9032521 5.2900119 -1.0462656 0.3333694 -0.5126968 4.9711117 29 I 4.6249133 -0.2887426 -0.9936615 -0.9032521 5.2900119 -1.0462656 -0.3333694 -0.5126968 4.9711117 30 I 4.6249133 0.2887426 -0.9936615 0.9032521 5.2900119 1.0462656 -0.3333694 0.5126968 4.9711117 31 I 4.6249133 -0.2887426 0.9936615 -0.9032521 5.2900119 1.0462656 0.3333694 0.5126968 4.9711117 32 I 4.6249133 0.2887426 0.9936615 0.9032521 5.2900119 -1.0462656 0.3333694 -0.5126968 4.9711117 33 Pb 3.7722341 0.0000000 -0.2292622 0.0000000 3.4081073 0.0000000 0.0150023 0.0000000 3.5432232 34 Pb 3.7722341 0.0000000 0.2292622 0.0000000 3.4081073 0.0000000 -0.0150023 0.0000000 3.5432232 35 Pb 3.7722341 0.0000000 -0.2292622 0.0000000 3.4081073 0.0000000 0.0150023 0.0000000 3.5432232 36 Pb 3.7722341 0.0000000 0.2292622 0.0000000 3.4081073 0.0000000 -0.0150023 0.0000000 3.5432232 ---------------------------------------------------------------------------- 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: 3026 Number of blocks in projector: 3026 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 137 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 137 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3026, 2985), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (644, 636), data: False |-- (644, 7), data: (644, 15) @ (15, 7) |-- (144, 137), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 7), data: (644, 15) @ (15, 7) |-- (144, 137), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 560 - Time: 1.012 Solver_block: 200 / 560 - Time: 0.942 Solver_block: 300 / 560 - Time: 0.953 Solver_block: 400 / 560 - Time: 0.952 Solver_block: 500 / 560 - Time: 0.957 Solver_block: 560 / 560 - Time: 0.617 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.559 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3026 Number of blocks in projector: 3026 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 137 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 137 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3026, 2985), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (644, 636), data: False |-- (644, 7), data: (644, 15) @ (15, 7) |-- (144, 137), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 7), data: (644, 15) @ (15, 7) |-- (144, 137), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:36:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:36:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.758123040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.461720880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.942489780000001 Atomic positions (fractional): 1 O 0.38564699556812 0.58605301190627 0.93177406665239 15.999 2 O 0.61435300443188 0.58605301190627 0.56822593334761 15.999 3 O 0.11435300443188 0.91394698809373 0.43177406665239 15.999 4 O 0.88564699556812 0.91394698809373 0.06822593334761 15.999 5 O 0.61435300443188 0.41394698809373 0.06822593334761 15.999 6 O 0.38564699556812 0.41394698809373 0.43177406665239 15.999 7 O 0.88564699556812 0.08605301190627 0.56822593334761 15.999 8 O 0.11435300443188 0.08605301190627 0.93177406665239 15.999 9 O 0.28945892095593 0.00689166181246 0.85710901216432 15.999 10 O 0.71054107904407 0.00689166181246 0.64289098783568 15.999 11 O 0.21054107904407 0.49310833818754 0.35710901216432 15.999 12 O 0.78945892095593 0.49310833818754 0.14289098783568 15.999 13 O 0.07004067658656 0.39657106502095 0.60427647642737 15.999 14 O 0.92995932341344 0.39657106502095 0.89572352357263 15.999 15 O 0.42995932341344 0.10342893497905 0.10427647642737 15.999 16 O 0.57004067658656 0.10342893497905 0.39572352357263 15.999 17 O 0.92995932341344 0.60342893497905 0.39572352357263 15.999 18 O 0.07004067658656 0.60342893497905 0.10427647642737 15.999 19 O 0.57004067658656 0.89657106502095 0.89572352357263 15.999 20 O 0.42995932341344 0.89657106502095 0.60427647642737 15.999 21 O 0.21054107904407 0.50689166181246 0.85710901216432 15.999 22 O 0.78945892095593 0.50689166181246 0.64289098783568 15.999 23 O 0.28945892095593 0.99310833818754 0.35710901216432 15.999 24 O 0.71054107904407 0.99310833818754 0.14289098783568 15.999 25 I 0.33576379496403 0.75199880394398 0.69819458751396 126.904 26 I 0.66423620503597 0.75199880394398 0.80180541248604 126.904 27 I 0.16423620503597 0.74800119605602 0.19819458751396 126.904 28 I 0.83576379496403 0.74800119605602 0.30180541248604 126.904 29 I 0.66423620503597 0.24800119605602 0.30180541248604 126.904 30 I 0.33576379496403 0.24800119605602 0.19819458751396 126.904 31 I 0.83576379496403 0.25199880394398 0.80180541248604 126.904 32 I 0.16423620503597 0.25199880394398 0.69819458751396 126.904 33 Pb 0.50000000000000 0.75221308111426 0.25000000000000 207.200 34 Pb 0.00000000000000 0.74778691888574 0.75000000000000 207.200 35 Pb 0.50000000000000 0.24778691888574 0.75000000000000 207.200 36 Pb 0.00000000000000 0.25221308111426 0.25000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.758123040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.923441759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.884979560000001 Atomic positions (fractional): 1 O 0.38564699556812 0.29302650595314 0.46588703332620 15.999 > 1 2 O 0.38564699556812 0.79302650595314 0.46588703332620 15.999 > 1 3 O 0.38564699556812 0.29302650595314 0.96588703332620 15.999 > 1 4 O 0.38564699556812 0.79302650595314 0.96588703332620 15.999 > 1 5 O 0.61435300443188 0.29302650595314 0.28411296667380 15.999 > 5 6 O 0.61435300443188 0.79302650595314 0.28411296667380 15.999 > 5 7 O 0.61435300443188 0.29302650595314 0.78411296667380 15.999 > 5 8 O 0.61435300443188 0.79302650595314 0.78411296667380 15.999 > 5 9 O 0.11435300443188 0.45697349404686 0.21588703332620 15.999 > 9 10 O 0.11435300443188 0.95697349404686 0.21588703332620 15.999 > 9 11 O 0.11435300443188 0.45697349404686 0.71588703332620 15.999 > 9 12 O 0.11435300443188 0.95697349404686 0.71588703332620 15.999 > 9 13 O 0.88564699556812 0.45697349404686 0.03411296667380 15.999 > 13 14 O 0.88564699556812 0.95697349404686 0.03411296667380 15.999 > 13 15 O 0.88564699556812 0.45697349404686 0.53411296667380 15.999 > 13 16 O 0.88564699556812 0.95697349404686 0.53411296667380 15.999 > 13 17 O 0.61435300443188 0.20697349404686 0.03411296667380 15.999 > 17 18 O 0.61435300443188 0.70697349404686 0.03411296667380 15.999 > 17 19 O 0.61435300443188 0.20697349404686 0.53411296667380 15.999 > 17 20 O 0.61435300443188 0.70697349404686 0.53411296667380 15.999 > 17 21 O 0.38564699556812 0.20697349404686 0.21588703332620 15.999 > 21 22 O 0.38564699556812 0.70697349404686 0.21588703332620 15.999 > 21 23 O 0.38564699556812 0.20697349404686 0.71588703332620 15.999 > 21 24 O 0.38564699556812 0.70697349404686 0.71588703332620 15.999 > 21 25 O 0.88564699556812 0.04302650595314 0.28411296667380 15.999 > 25 26 O 0.88564699556812 0.54302650595314 0.28411296667380 15.999 > 25 27 O 0.88564699556812 0.04302650595314 0.78411296667380 15.999 > 25 28 O 0.88564699556812 0.54302650595314 0.78411296667380 15.999 > 25 29 O 0.11435300443188 0.04302650595314 0.46588703332620 15.999 > 29 30 O 0.11435300443188 0.54302650595314 0.46588703332620 15.999 > 29 31 O 0.11435300443188 0.04302650595314 0.96588703332620 15.999 > 29 32 O 0.11435300443188 0.54302650595314 0.96588703332620 15.999 > 29 33 O 0.28945892095593 0.00344583090623 0.42855450608216 15.999 > 33 34 O 0.28945892095593 0.50344583090623 0.42855450608216 15.999 > 33 35 O 0.28945892095593 0.00344583090623 0.92855450608216 15.999 > 33 36 O 0.28945892095593 0.50344583090623 0.92855450608216 15.999 > 33 37 O 0.71054107904407 0.00344583090623 0.32144549391784 15.999 > 37 38 O 0.71054107904407 0.50344583090623 0.32144549391784 15.999 > 37 39 O 0.71054107904407 0.00344583090623 0.82144549391784 15.999 > 37 40 O 0.71054107904407 0.50344583090623 0.82144549391784 15.999 > 37 41 O 0.21054107904407 0.24655416909377 0.17855450608216 15.999 > 41 42 O 0.21054107904407 0.74655416909377 0.17855450608216 15.999 > 41 43 O 0.21054107904407 0.24655416909377 0.67855450608216 15.999 > 41 44 O 0.21054107904407 0.74655416909377 0.67855450608216 15.999 > 41 45 O 0.78945892095593 0.24655416909377 0.07144549391784 15.999 > 45 46 O 0.78945892095593 0.74655416909377 0.07144549391784 15.999 > 45 47 O 0.78945892095593 0.24655416909377 0.57144549391784 15.999 > 45 48 O 0.78945892095593 0.74655416909377 0.57144549391784 15.999 > 45 49 O 0.07004067658656 0.19828553251048 0.30213823821369 15.999 > 49 50 O 0.07004067658656 0.69828553251048 0.30213823821369 15.999 > 49 51 O 0.07004067658656 0.19828553251048 0.80213823821369 15.999 > 49 52 O 0.07004067658656 0.69828553251048 0.80213823821369 15.999 > 49 53 O 0.92995932341344 0.19828553251048 0.44786176178631 15.999 > 53 54 O 0.92995932341344 0.69828553251048 0.44786176178631 15.999 > 53 55 O 0.92995932341344 0.19828553251048 0.94786176178631 15.999 > 53 56 O 0.92995932341344 0.69828553251048 0.94786176178631 15.999 > 53 57 O 0.42995932341344 0.05171446748952 0.05213823821369 15.999 > 57 58 O 0.42995932341344 0.55171446748952 0.05213823821369 15.999 > 57 59 O 0.42995932341344 0.05171446748952 0.55213823821369 15.999 > 57 60 O 0.42995932341344 0.55171446748952 0.55213823821369 15.999 > 57 61 O 0.57004067658656 0.05171446748952 0.19786176178631 15.999 > 61 62 O 0.57004067658656 0.55171446748952 0.19786176178631 15.999 > 61 63 O 0.57004067658656 0.05171446748952 0.69786176178631 15.999 > 61 64 O 0.57004067658656 0.55171446748952 0.69786176178631 15.999 > 61 65 O 0.92995932341344 0.30171446748952 0.19786176178631 15.999 > 65 66 O 0.92995932341344 0.80171446748952 0.19786176178631 15.999 > 65 67 O 0.92995932341344 0.30171446748952 0.69786176178631 15.999 > 65 68 O 0.92995932341344 0.80171446748952 0.69786176178631 15.999 > 65 69 O 0.07004067658656 0.30171446748952 0.05213823821369 15.999 > 69 70 O 0.07004067658656 0.80171446748952 0.05213823821369 15.999 > 69 71 O 0.07004067658656 0.30171446748952 0.55213823821369 15.999 > 69 72 O 0.07004067658656 0.80171446748952 0.55213823821369 15.999 > 69 73 O 0.57004067658656 0.44828553251048 0.44786176178631 15.999 > 73 74 O 0.57004067658656 0.94828553251048 0.44786176178631 15.999 > 73 75 O 0.57004067658656 0.44828553251048 0.94786176178631 15.999 > 73 76 O 0.57004067658656 0.94828553251048 0.94786176178631 15.999 > 73 77 O 0.42995932341344 0.44828553251048 0.30213823821369 15.999 > 77 78 O 0.42995932341344 0.94828553251048 0.30213823821369 15.999 > 77 79 O 0.42995932341344 0.44828553251048 0.80213823821369 15.999 > 77 80 O 0.42995932341344 0.94828553251048 0.80213823821369 15.999 > 77 81 O 0.21054107904407 0.25344583090623 0.42855450608216 15.999 > 81 82 O 0.21054107904407 0.75344583090623 0.42855450608216 15.999 > 81 83 O 0.21054107904407 0.25344583090623 0.92855450608216 15.999 > 81 84 O 0.21054107904407 0.75344583090623 0.92855450608216 15.999 > 81 85 O 0.78945892095593 0.25344583090623 0.32144549391784 15.999 > 85 86 O 0.78945892095593 0.75344583090623 0.32144549391784 15.999 > 85 87 O 0.78945892095593 0.25344583090623 0.82144549391784 15.999 > 85 88 O 0.78945892095593 0.75344583090623 0.82144549391784 15.999 > 85 89 O 0.28945892095593 0.49655416909377 0.17855450608216 15.999 > 89 90 O 0.28945892095593 0.99655416909377 0.17855450608216 15.999 > 89 91 O 0.28945892095593 0.49655416909377 0.67855450608216 15.999 > 89 92 O 0.28945892095593 0.99655416909377 0.67855450608216 15.999 > 89 93 O 0.71054107904407 0.49655416909377 0.07144549391784 15.999 > 93 94 O 0.71054107904407 0.99655416909377 0.07144549391784 15.999 > 93 95 O 0.71054107904407 0.49655416909377 0.57144549391784 15.999 > 93 96 O 0.71054107904407 0.99655416909377 0.57144549391784 15.999 > 93 97 I 0.33576379496403 0.37599940197199 0.34909729375698 126.904 > 97 98 I 0.33576379496403 0.87599940197199 0.34909729375698 126.904 > 97 99 I 0.33576379496403 0.37599940197199 0.84909729375698 126.904 > 97 100 I 0.33576379496403 0.87599940197199 0.84909729375698 126.904 > 97 101 I 0.66423620503597 0.37599940197199 0.40090270624302 126.904 > 101 102 I 0.66423620503597 0.87599940197199 0.40090270624302 126.904 > 101 103 I 0.66423620503597 0.37599940197199 0.90090270624302 126.904 > 101 104 I 0.66423620503597 0.87599940197199 0.90090270624302 126.904 > 101 105 I 0.16423620503597 0.37400059802801 0.09909729375698 126.904 > 105 106 I 0.16423620503597 0.87400059802801 0.09909729375698 126.904 > 105 107 I 0.16423620503597 0.37400059802801 0.59909729375698 126.904 > 105 108 I 0.16423620503597 0.87400059802801 0.59909729375698 126.904 > 105 109 I 0.83576379496403 0.37400059802801 0.15090270624302 126.904 > 109 110 I 0.83576379496403 0.87400059802801 0.15090270624302 126.904 > 109 111 I 0.83576379496403 0.37400059802801 0.65090270624302 126.904 > 109 112 I 0.83576379496403 0.87400059802801 0.65090270624302 126.904 > 109 113 I 0.66423620503597 0.12400059802801 0.15090270624302 126.904 > 113 114 I 0.66423620503597 0.62400059802801 0.15090270624302 126.904 > 113 115 I 0.66423620503597 0.12400059802801 0.65090270624302 126.904 > 113 116 I 0.66423620503597 0.62400059802801 0.65090270624302 126.904 > 113 117 I 0.33576379496403 0.12400059802801 0.09909729375698 126.904 > 117 118 I 0.33576379496403 0.62400059802801 0.09909729375698 126.904 > 117 119 I 0.33576379496403 0.12400059802801 0.59909729375698 126.904 > 117 120 I 0.33576379496403 0.62400059802801 0.59909729375698 126.904 > 117 121 I 0.83576379496403 0.12599940197199 0.40090270624302 126.904 > 121 122 I 0.83576379496403 0.62599940197199 0.40090270624302 126.904 > 121 123 I 0.83576379496403 0.12599940197199 0.90090270624302 126.904 > 121 124 I 0.83576379496403 0.62599940197199 0.90090270624302 126.904 > 121 125 I 0.16423620503597 0.12599940197199 0.34909729375698 126.904 > 125 126 I 0.16423620503597 0.62599940197199 0.34909729375698 126.904 > 125 127 I 0.16423620503597 0.12599940197199 0.84909729375698 126.904 > 125 128 I 0.16423620503597 0.62599940197199 0.84909729375698 126.904 > 125 129 Pb 0.50000000000000 0.37610654055713 0.12500000000000 207.200 > 129 130 Pb 0.50000000000000 0.87610654055713 0.12500000000000 207.200 > 129 131 Pb 0.50000000000000 0.37610654055713 0.62500000000000 207.200 > 129 132 Pb 0.50000000000000 0.87610654055713 0.62500000000000 207.200 > 129 133 Pb 0.00000000000000 0.37389345944287 0.37500000000000 207.200 > 133 134 Pb 0.00000000000000 0.87389345944287 0.37500000000000 207.200 > 133 135 Pb 0.00000000000000 0.37389345944287 0.87500000000000 207.200 > 133 136 Pb 0.00000000000000 0.87389345944287 0.87500000000000 207.200 > 133 137 Pb 0.50000000000000 0.12389345944287 0.37500000000000 207.200 > 137 138 Pb 0.50000000000000 0.62389345944287 0.37500000000000 207.200 > 137 139 Pb 0.50000000000000 0.12389345944287 0.87500000000000 207.200 > 137 140 Pb 0.50000000000000 0.62389345944287 0.87500000000000 207.200 > 137 141 Pb 0.00000000000000 0.12610654055713 0.12500000000000 207.200 > 141 142 Pb 0.00000000000000 0.62610654055713 0.12500000000000 207.200 > 141 143 Pb 0.00000000000000 0.12610654055713 0.62500000000000 207.200 > 141 144 Pb 0.00000000000000 0.62610654055713 0.62500000000000 207.200 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3458121 0.0000000 0.0000000 0.0000000 5.7839927 0.0000000 0.0000000 0.0000000 5.6344549 -------------------------- Born effective charges -------------------------- 1 O -1.7034281 0.3631500 -0.3721377 0.8661507 -2.3949770 1.5928982 -0.8396507 1.0015532 -2.6705942 2 O -1.7034281 -0.3631500 -0.3721377 -0.8661507 -2.3949770 -1.5928982 -0.8396507 -1.0015532 -2.6705942 3 O -1.7034281 0.3631500 0.3721377 0.8661507 -2.3949770 -1.5928982 0.8396507 -1.0015532 -2.6705942 4 O -1.7034281 -0.3631500 0.3721377 -0.8661507 -2.3949770 1.5928982 0.8396507 1.0015532 -2.6705942 5 O -1.7034281 0.3631500 -0.3721377 0.8661507 -2.3949770 1.5928982 -0.8396507 1.0015532 -2.6705942 6 O -1.7034281 -0.3631500 -0.3721377 -0.8661507 -2.3949770 -1.5928982 -0.8396507 -1.0015532 -2.6705942 7 O -1.7034281 0.3631500 0.3721377 0.8661507 -2.3949770 -1.5928982 0.8396507 -1.0015532 -2.6705942 8 O -1.7034281 -0.3631500 0.3721377 -0.8661507 -2.3949770 1.5928982 0.8396507 1.0015532 -2.6705942 9 O -2.0042573 1.2195172 0.4642161 0.8407756 -2.6830748 -1.0446903 0.0921433 -1.0759557 -2.1706236 10 O -2.0042573 -1.2195172 0.4642161 -0.8407756 -2.6830748 1.0446903 0.0921433 1.0759557 -2.1706236 11 O -2.0042573 1.2195172 -0.4642161 0.8407756 -2.6830748 1.0446903 -0.0921433 1.0759557 -2.1706236 12 O -2.0042573 -1.2195172 -0.4642161 -0.8407756 -2.6830748 -1.0446903 -0.0921433 -1.0759557 -2.1706236 13 O -2.8033450 1.0903229 -0.5861195 0.8756607 -1.9160137 0.0277213 -0.9281346 0.0919450 -1.9015054 14 O -2.8033450 -1.0903229 -0.5861195 -0.8756607 -1.9160137 -0.0277213 -0.9281346 -0.0919450 -1.9015054 15 O -2.8033450 1.0903229 0.5861195 0.8756607 -1.9160137 -0.0277213 0.9281346 -0.0919450 -1.9015054 16 O -2.8033450 -1.0903229 0.5861195 -0.8756607 -1.9160137 0.0277213 0.9281346 0.0919450 -1.9015054 17 O -2.8033450 1.0903229 -0.5861195 0.8756607 -1.9160137 0.0277213 -0.9281346 0.0919450 -1.9015054 18 O -2.8033450 -1.0903229 -0.5861195 -0.8756607 -1.9160137 -0.0277213 -0.9281346 -0.0919450 -1.9015054 19 O -2.8033450 1.0903229 0.5861195 0.8756607 -1.9160137 -0.0277213 0.9281346 -0.0919450 -1.9015054 20 O -2.8033450 -1.0903229 0.5861195 -0.8756607 -1.9160137 0.0277213 0.9281346 0.0919450 -1.9015054 21 O -2.0042573 -1.2195172 -0.4642161 -0.8407756 -2.6830748 -1.0446903 -0.0921433 -1.0759557 -2.1706236 22 O -2.0042573 1.2195172 -0.4642161 0.8407756 -2.6830748 1.0446903 -0.0921433 1.0759557 -2.1706236 23 O -2.0042573 -1.2195172 0.4642161 -0.8407756 -2.6830748 1.0446903 0.0921433 1.0759557 -2.1706236 24 O -2.0042573 1.2195172 0.4642161 0.8407756 -2.6830748 -1.0446903 0.0921433 -1.0759557 -2.1706236 25 I 4.6249133 -0.2887426 -0.9936615 -0.9032521 5.2900119 -1.0462656 -0.3333694 -0.5126968 4.9711117 26 I 4.6249133 0.2887426 -0.9936615 0.9032521 5.2900119 1.0462656 -0.3333694 0.5126968 4.9711117 27 I 4.6249133 -0.2887426 0.9936615 -0.9032521 5.2900119 1.0462656 0.3333694 0.5126968 4.9711117 28 I 4.6249133 0.2887426 0.9936615 0.9032521 5.2900119 -1.0462656 0.3333694 -0.5126968 4.9711117 29 I 4.6249133 -0.2887426 -0.9936615 -0.9032521 5.2900119 -1.0462656 -0.3333694 -0.5126968 4.9711117 30 I 4.6249133 0.2887426 -0.9936615 0.9032521 5.2900119 1.0462656 -0.3333694 0.5126968 4.9711117 31 I 4.6249133 -0.2887426 0.9936615 -0.9032521 5.2900119 1.0462656 0.3333694 0.5126968 4.9711117 32 I 4.6249133 0.2887426 0.9936615 0.9032521 5.2900119 -1.0462656 0.3333694 -0.5126968 4.9711117 33 Pb 3.7722341 0.0000000 -0.2292622 0.0000000 3.4081073 0.0000000 0.0150023 0.0000000 3.5432232 34 Pb 3.7722341 0.0000000 0.2292622 0.0000000 3.4081073 0.0000000 -0.0150023 0.0000000 3.5432232 35 Pb 3.7722341 0.0000000 -0.2292622 0.0000000 3.4081073 0.0000000 0.0150023 0.0000000 3.5432232 36 Pb 3.7722341 0.0000000 0.2292622 0.0000000 3.4081073 0.0000000 -0.0150023 0.0000000 3.5432232 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 97, 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[ 129, 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: 0.00000012 (yyy) 0.00000012 (yyy) 0.00000012 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000005 (xz) -0.00000005 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:37:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:37:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.758123040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.461720880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.942489780000001 Atomic positions (fractional): 1 O 0.38564699556812 0.58605301190627 0.93177406665239 15.999 2 O 0.61435300443188 0.58605301190627 0.56822593334761 15.999 3 O 0.11435300443188 0.91394698809373 0.43177406665239 15.999 4 O 0.88564699556812 0.91394698809373 0.06822593334761 15.999 5 O 0.61435300443188 0.41394698809373 0.06822593334761 15.999 6 O 0.38564699556812 0.41394698809373 0.43177406665239 15.999 7 O 0.88564699556812 0.08605301190627 0.56822593334761 15.999 8 O 0.11435300443188 0.08605301190627 0.93177406665239 15.999 9 O 0.28945892095593 0.00689166181246 0.85710901216432 15.999 10 O 0.71054107904407 0.00689166181246 0.64289098783568 15.999 11 O 0.21054107904407 0.49310833818754 0.35710901216432 15.999 12 O 0.78945892095593 0.49310833818754 0.14289098783568 15.999 13 O 0.07004067658656 0.39657106502095 0.60427647642737 15.999 14 O 0.92995932341344 0.39657106502095 0.89572352357263 15.999 15 O 0.42995932341344 0.10342893497905 0.10427647642737 15.999 16 O 0.57004067658656 0.10342893497905 0.39572352357263 15.999 17 O 0.92995932341344 0.60342893497905 0.39572352357263 15.999 18 O 0.07004067658656 0.60342893497905 0.10427647642737 15.999 19 O 0.57004067658656 0.89657106502095 0.89572352357263 15.999 20 O 0.42995932341344 0.89657106502095 0.60427647642737 15.999 21 O 0.21054107904407 0.50689166181246 0.85710901216432 15.999 22 O 0.78945892095593 0.50689166181246 0.64289098783568 15.999 23 O 0.28945892095593 0.99310833818754 0.35710901216432 15.999 24 O 0.71054107904407 0.99310833818754 0.14289098783568 15.999 25 I 0.33576379496403 0.75199880394398 0.69819458751396 126.904 26 I 0.66423620503597 0.75199880394398 0.80180541248604 126.904 27 I 0.16423620503597 0.74800119605602 0.19819458751396 126.904 28 I 0.83576379496403 0.74800119605602 0.30180541248604 126.904 29 I 0.66423620503597 0.24800119605602 0.30180541248604 126.904 30 I 0.33576379496403 0.24800119605602 0.19819458751396 126.904 31 I 0.83576379496403 0.25199880394398 0.80180541248604 126.904 32 I 0.16423620503597 0.25199880394398 0.69819458751396 126.904 33 Pb 0.50000000000000 0.75221308111426 0.25000000000000 207.200 34 Pb 0.00000000000000 0.74778691888574 0.75000000000000 207.200 35 Pb 0.50000000000000 0.24778691888574 0.75000000000000 207.200 36 Pb 0.00000000000000 0.25221308111426 0.25000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.758123040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.923441759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.884979560000001 Atomic positions (fractional): 1 O 0.38564699556812 0.29302650595314 0.46588703332620 15.999 > 1 2 O 0.38564699556812 0.79302650595314 0.46588703332620 15.999 > 1 3 O 0.38564699556812 0.29302650595314 0.96588703332620 15.999 > 1 4 O 0.38564699556812 0.79302650595314 0.96588703332620 15.999 > 1 5 O 0.61435300443188 0.29302650595314 0.28411296667380 15.999 > 5 6 O 0.61435300443188 0.79302650595314 0.28411296667380 15.999 > 5 7 O 0.61435300443188 0.29302650595314 0.78411296667380 15.999 > 5 8 O 0.61435300443188 0.79302650595314 0.78411296667380 15.999 > 5 9 O 0.11435300443188 0.45697349404686 0.21588703332620 15.999 > 9 10 O 0.11435300443188 0.95697349404686 0.21588703332620 15.999 > 9 11 O 0.11435300443188 0.45697349404686 0.71588703332620 15.999 > 9 12 O 0.11435300443188 0.95697349404686 0.71588703332620 15.999 > 9 13 O 0.88564699556812 0.45697349404686 0.03411296667380 15.999 > 13 14 O 0.88564699556812 0.95697349404686 0.03411296667380 15.999 > 13 15 O 0.88564699556812 0.45697349404686 0.53411296667380 15.999 > 13 16 O 0.88564699556812 0.95697349404686 0.53411296667380 15.999 > 13 17 O 0.61435300443188 0.20697349404686 0.03411296667380 15.999 > 17 18 O 0.61435300443188 0.70697349404686 0.03411296667380 15.999 > 17 19 O 0.61435300443188 0.20697349404686 0.53411296667380 15.999 > 17 20 O 0.61435300443188 0.70697349404686 0.53411296667380 15.999 > 17 21 O 0.38564699556812 0.20697349404686 0.21588703332620 15.999 > 21 22 O 0.38564699556812 0.70697349404686 0.21588703332620 15.999 > 21 23 O 0.38564699556812 0.20697349404686 0.71588703332620 15.999 > 21 24 O 0.38564699556812 0.70697349404686 0.71588703332620 15.999 > 21 25 O 0.88564699556812 0.04302650595314 0.28411296667380 15.999 > 25 26 O 0.88564699556812 0.54302650595314 0.28411296667380 15.999 > 25 27 O 0.88564699556812 0.04302650595314 0.78411296667380 15.999 > 25 28 O 0.88564699556812 0.54302650595314 0.78411296667380 15.999 > 25 29 O 0.11435300443188 0.04302650595314 0.46588703332620 15.999 > 29 30 O 0.11435300443188 0.54302650595314 0.46588703332620 15.999 > 29 31 O 0.11435300443188 0.04302650595314 0.96588703332620 15.999 > 29 32 O 0.11435300443188 0.54302650595314 0.96588703332620 15.999 > 29 33 O 0.28945892095593 0.00344583090623 0.42855450608216 15.999 > 33 34 O 0.28945892095593 0.50344583090623 0.42855450608216 15.999 > 33 35 O 0.28945892095593 0.00344583090623 0.92855450608216 15.999 > 33 36 O 0.28945892095593 0.50344583090623 0.92855450608216 15.999 > 33 37 O 0.71054107904407 0.00344583090623 0.32144549391784 15.999 > 37 38 O 0.71054107904407 0.50344583090623 0.32144549391784 15.999 > 37 39 O 0.71054107904407 0.00344583090623 0.82144549391784 15.999 > 37 40 O 0.71054107904407 0.50344583090623 0.82144549391784 15.999 > 37 41 O 0.21054107904407 0.24655416909377 0.17855450608216 15.999 > 41 42 O 0.21054107904407 0.74655416909377 0.17855450608216 15.999 > 41 43 O 0.21054107904407 0.24655416909377 0.67855450608216 15.999 > 41 44 O 0.21054107904407 0.74655416909377 0.67855450608216 15.999 > 41 45 O 0.78945892095593 0.24655416909377 0.07144549391784 15.999 > 45 46 O 0.78945892095593 0.74655416909377 0.07144549391784 15.999 > 45 47 O 0.78945892095593 0.24655416909377 0.57144549391784 15.999 > 45 48 O 0.78945892095593 0.74655416909377 0.57144549391784 15.999 > 45 49 O 0.07004067658656 0.19828553251048 0.30213823821369 15.999 > 49 50 O 0.07004067658656 0.69828553251048 0.30213823821369 15.999 > 49 51 O 0.07004067658656 0.19828553251048 0.80213823821369 15.999 > 49 52 O 0.07004067658656 0.69828553251048 0.80213823821369 15.999 > 49 53 O 0.92995932341344 0.19828553251048 0.44786176178631 15.999 > 53 54 O 0.92995932341344 0.69828553251048 0.44786176178631 15.999 > 53 55 O 0.92995932341344 0.19828553251048 0.94786176178631 15.999 > 53 56 O 0.92995932341344 0.69828553251048 0.94786176178631 15.999 > 53 57 O 0.42995932341344 0.05171446748952 0.05213823821369 15.999 > 57 58 O 0.42995932341344 0.55171446748952 0.05213823821369 15.999 > 57 59 O 0.42995932341344 0.05171446748952 0.55213823821369 15.999 > 57 60 O 0.42995932341344 0.55171446748952 0.55213823821369 15.999 > 57 61 O 0.57004067658656 0.05171446748952 0.19786176178631 15.999 > 61 62 O 0.57004067658656 0.55171446748952 0.19786176178631 15.999 > 61 63 O 0.57004067658656 0.05171446748952 0.69786176178631 15.999 > 61 64 O 0.57004067658656 0.55171446748952 0.69786176178631 15.999 > 61 65 O 0.92995932341344 0.30171446748952 0.19786176178631 15.999 > 65 66 O 0.92995932341344 0.80171446748952 0.19786176178631 15.999 > 65 67 O 0.92995932341344 0.30171446748952 0.69786176178631 15.999 > 65 68 O 0.92995932341344 0.80171446748952 0.69786176178631 15.999 > 65 69 O 0.07004067658656 0.30171446748952 0.05213823821369 15.999 > 69 70 O 0.07004067658656 0.80171446748952 0.05213823821369 15.999 > 69 71 O 0.07004067658656 0.30171446748952 0.55213823821369 15.999 > 69 72 O 0.07004067658656 0.80171446748952 0.55213823821369 15.999 > 69 73 O 0.57004067658656 0.44828553251048 0.44786176178631 15.999 > 73 74 O 0.57004067658656 0.94828553251048 0.44786176178631 15.999 > 73 75 O 0.57004067658656 0.44828553251048 0.94786176178631 15.999 > 73 76 O 0.57004067658656 0.94828553251048 0.94786176178631 15.999 > 73 77 O 0.42995932341344 0.44828553251048 0.30213823821369 15.999 > 77 78 O 0.42995932341344 0.94828553251048 0.30213823821369 15.999 > 77 79 O 0.42995932341344 0.44828553251048 0.80213823821369 15.999 > 77 80 O 0.42995932341344 0.94828553251048 0.80213823821369 15.999 > 77 81 O 0.21054107904407 0.25344583090623 0.42855450608216 15.999 > 81 82 O 0.21054107904407 0.75344583090623 0.42855450608216 15.999 > 81 83 O 0.21054107904407 0.25344583090623 0.92855450608216 15.999 > 81 84 O 0.21054107904407 0.75344583090623 0.92855450608216 15.999 > 81 85 O 0.78945892095593 0.25344583090623 0.32144549391784 15.999 > 85 86 O 0.78945892095593 0.75344583090623 0.32144549391784 15.999 > 85 87 O 0.78945892095593 0.25344583090623 0.82144549391784 15.999 > 85 88 O 0.78945892095593 0.75344583090623 0.82144549391784 15.999 > 85 89 O 0.28945892095593 0.49655416909377 0.17855450608216 15.999 > 89 90 O 0.28945892095593 0.99655416909377 0.17855450608216 15.999 > 89 91 O 0.28945892095593 0.49655416909377 0.67855450608216 15.999 > 89 92 O 0.28945892095593 0.99655416909377 0.67855450608216 15.999 > 89 93 O 0.71054107904407 0.49655416909377 0.07144549391784 15.999 > 93 94 O 0.71054107904407 0.99655416909377 0.07144549391784 15.999 > 93 95 O 0.71054107904407 0.49655416909377 0.57144549391784 15.999 > 93 96 O 0.71054107904407 0.99655416909377 0.57144549391784 15.999 > 93 97 I 0.33576379496403 0.37599940197199 0.34909729375698 126.904 > 97 98 I 0.33576379496403 0.87599940197199 0.34909729375698 126.904 > 97 99 I 0.33576379496403 0.37599940197199 0.84909729375698 126.904 > 97 100 I 0.33576379496403 0.87599940197199 0.84909729375698 126.904 > 97 101 I 0.66423620503597 0.37599940197199 0.40090270624302 126.904 > 101 102 I 0.66423620503597 0.87599940197199 0.40090270624302 126.904 > 101 103 I 0.66423620503597 0.37599940197199 0.90090270624302 126.904 > 101 104 I 0.66423620503597 0.87599940197199 0.90090270624302 126.904 > 101 105 I 0.16423620503597 0.37400059802801 0.09909729375698 126.904 > 105 106 I 0.16423620503597 0.87400059802801 0.09909729375698 126.904 > 105 107 I 0.16423620503597 0.37400059802801 0.59909729375698 126.904 > 105 108 I 0.16423620503597 0.87400059802801 0.59909729375698 126.904 > 105 109 I 0.83576379496403 0.37400059802801 0.15090270624302 126.904 > 109 110 I 0.83576379496403 0.87400059802801 0.15090270624302 126.904 > 109 111 I 0.83576379496403 0.37400059802801 0.65090270624302 126.904 > 109 112 I 0.83576379496403 0.87400059802801 0.65090270624302 126.904 > 109 113 I 0.66423620503597 0.12400059802801 0.15090270624302 126.904 > 113 114 I 0.66423620503597 0.62400059802801 0.15090270624302 126.904 > 113 115 I 0.66423620503597 0.12400059802801 0.65090270624302 126.904 > 113 116 I 0.66423620503597 0.62400059802801 0.65090270624302 126.904 > 113 117 I 0.33576379496403 0.12400059802801 0.09909729375698 126.904 > 117 118 I 0.33576379496403 0.62400059802801 0.09909729375698 126.904 > 117 119 I 0.33576379496403 0.12400059802801 0.59909729375698 126.904 > 117 120 I 0.33576379496403 0.62400059802801 0.59909729375698 126.904 > 117 121 I 0.83576379496403 0.12599940197199 0.40090270624302 126.904 > 121 122 I 0.83576379496403 0.62599940197199 0.40090270624302 126.904 > 121 123 I 0.83576379496403 0.12599940197199 0.90090270624302 126.904 > 121 124 I 0.83576379496403 0.62599940197199 0.90090270624302 126.904 > 121 125 I 0.16423620503597 0.12599940197199 0.34909729375698 126.904 > 125 126 I 0.16423620503597 0.62599940197199 0.34909729375698 126.904 > 125 127 I 0.16423620503597 0.12599940197199 0.84909729375698 126.904 > 125 128 I 0.16423620503597 0.62599940197199 0.84909729375698 126.904 > 125 129 Pb 0.50000000000000 0.37610654055713 0.12500000000000 207.200 > 129 130 Pb 0.50000000000000 0.87610654055713 0.12500000000000 207.200 > 129 131 Pb 0.50000000000000 0.37610654055713 0.62500000000000 207.200 > 129 132 Pb 0.50000000000000 0.87610654055713 0.62500000000000 207.200 > 129 133 Pb 0.00000000000000 0.37389345944287 0.37500000000000 207.200 > 133 134 Pb 0.00000000000000 0.87389345944287 0.37500000000000 207.200 > 133 135 Pb 0.00000000000000 0.37389345944287 0.87500000000000 207.200 > 133 136 Pb 0.00000000000000 0.87389345944287 0.87500000000000 207.200 > 133 137 Pb 0.50000000000000 0.12389345944287 0.37500000000000 207.200 > 137 138 Pb 0.50000000000000 0.62389345944287 0.37500000000000 207.200 > 137 139 Pb 0.50000000000000 0.12389345944287 0.87500000000000 207.200 > 137 140 Pb 0.50000000000000 0.62389345944287 0.87500000000000 207.200 > 137 141 Pb 0.00000000000000 0.12610654055713 0.12500000000000 207.200 > 141 142 Pb 0.00000000000000 0.62610654055713 0.12500000000000 207.200 > 141 143 Pb 0.00000000000000 0.12610654055713 0.62500000000000 207.200 > 141 144 Pb 0.00000000000000 0.62610654055713 0.62500000000000 207.200 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3458121 0.0000000 0.0000000 0.0000000 5.7839927 0.0000000 0.0000000 0.0000000 5.6344549 -------------------------- Born effective charges -------------------------- 1 O -1.7034281 0.3631500 -0.3721377 0.8661507 -2.3949770 1.5928982 -0.8396507 1.0015532 -2.6705942 2 O -1.7034281 -0.3631500 -0.3721377 -0.8661507 -2.3949770 -1.5928982 -0.8396507 -1.0015532 -2.6705942 3 O -1.7034281 0.3631500 0.3721377 0.8661507 -2.3949770 -1.5928982 0.8396507 -1.0015532 -2.6705942 4 O -1.7034281 -0.3631500 0.3721377 -0.8661507 -2.3949770 1.5928982 0.8396507 1.0015532 -2.6705942 5 O -1.7034281 0.3631500 -0.3721377 0.8661507 -2.3949770 1.5928982 -0.8396507 1.0015532 -2.6705942 6 O -1.7034281 -0.3631500 -0.3721377 -0.8661507 -2.3949770 -1.5928982 -0.8396507 -1.0015532 -2.6705942 7 O -1.7034281 0.3631500 0.3721377 0.8661507 -2.3949770 -1.5928982 0.8396507 -1.0015532 -2.6705942 8 O -1.7034281 -0.3631500 0.3721377 -0.8661507 -2.3949770 1.5928982 0.8396507 1.0015532 -2.6705942 9 O -2.0042573 1.2195172 0.4642161 0.8407756 -2.6830748 -1.0446903 0.0921433 -1.0759557 -2.1706236 10 O -2.0042573 -1.2195172 0.4642161 -0.8407756 -2.6830748 1.0446903 0.0921433 1.0759557 -2.1706236 11 O -2.0042573 1.2195172 -0.4642161 0.8407756 -2.6830748 1.0446903 -0.0921433 1.0759557 -2.1706236 12 O -2.0042573 -1.2195172 -0.4642161 -0.8407756 -2.6830748 -1.0446903 -0.0921433 -1.0759557 -2.1706236 13 O -2.8033450 1.0903229 -0.5861195 0.8756607 -1.9160137 0.0277213 -0.9281346 0.0919450 -1.9015054 14 O -2.8033450 -1.0903229 -0.5861195 -0.8756607 -1.9160137 -0.0277213 -0.9281346 -0.0919450 -1.9015054 15 O -2.8033450 1.0903229 0.5861195 0.8756607 -1.9160137 -0.0277213 0.9281346 -0.0919450 -1.9015054 16 O -2.8033450 -1.0903229 0.5861195 -0.8756607 -1.9160137 0.0277213 0.9281346 0.0919450 -1.9015054 17 O -2.8033450 1.0903229 -0.5861195 0.8756607 -1.9160137 0.0277213 -0.9281346 0.0919450 -1.9015054 18 O -2.8033450 -1.0903229 -0.5861195 -0.8756607 -1.9160137 -0.0277213 -0.9281346 -0.0919450 -1.9015054 19 O -2.8033450 1.0903229 0.5861195 0.8756607 -1.9160137 -0.0277213 0.9281346 -0.0919450 -1.9015054 20 O -2.8033450 -1.0903229 0.5861195 -0.8756607 -1.9160137 0.0277213 0.9281346 0.0919450 -1.9015054 21 O -2.0042573 -1.2195172 -0.4642161 -0.8407756 -2.6830748 -1.0446903 -0.0921433 -1.0759557 -2.1706236 22 O -2.0042573 1.2195172 -0.4642161 0.8407756 -2.6830748 1.0446903 -0.0921433 1.0759557 -2.1706236 23 O -2.0042573 -1.2195172 0.4642161 -0.8407756 -2.6830748 1.0446903 0.0921433 1.0759557 -2.1706236 24 O -2.0042573 1.2195172 0.4642161 0.8407756 -2.6830748 -1.0446903 0.0921433 -1.0759557 -2.1706236 25 I 4.6249133 -0.2887426 -0.9936615 -0.9032521 5.2900119 -1.0462656 -0.3333694 -0.5126968 4.9711117 26 I 4.6249133 0.2887426 -0.9936615 0.9032521 5.2900119 1.0462656 -0.3333694 0.5126968 4.9711117 27 I 4.6249133 -0.2887426 0.9936615 -0.9032521 5.2900119 1.0462656 0.3333694 0.5126968 4.9711117 28 I 4.6249133 0.2887426 0.9936615 0.9032521 5.2900119 -1.0462656 0.3333694 -0.5126968 4.9711117 29 I 4.6249133 -0.2887426 -0.9936615 -0.9032521 5.2900119 -1.0462656 -0.3333694 -0.5126968 4.9711117 30 I 4.6249133 0.2887426 -0.9936615 0.9032521 5.2900119 1.0462656 -0.3333694 0.5126968 4.9711117 31 I 4.6249133 -0.2887426 0.9936615 -0.9032521 5.2900119 1.0462656 0.3333694 0.5126968 4.9711117 32 I 4.6249133 0.2887426 0.9936615 0.9032521 5.2900119 -1.0462656 0.3333694 -0.5126968 4.9711117 33 Pb 3.7722341 0.0000000 -0.2292622 0.0000000 3.4081073 0.0000000 0.0150023 0.0000000 3.5432232 34 Pb 3.7722341 0.0000000 0.2292622 0.0000000 3.4081073 0.0000000 -0.0150023 0.0000000 3.5432232 35 Pb 3.7722341 0.0000000 -0.2292622 0.0000000 3.4081073 0.0000000 0.0150023 0.0000000 3.5432232 36 Pb 3.7722341 0.0000000 0.2292622 0.0000000 3.4081073 0.0000000 -0.0150023 0.0000000 3.5432232 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000012 (yyy) 0.00000012 (yyy) 0.00000012 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 9 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 295, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 6.505 ( 0.000 0.000 0.000) 0.000 6.769 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 6.984 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.425 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 8.218 ( 0.000 0.000 0.000) 0.000 8.488 ( 0.000 0.000 0.000) 0.000 8.749 ( 0.000 0.000 0.000) 0.000 9.280 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 9.350 ( 0.000 0.000 0.000) 0.000 9.502 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 9.693 ( 0.000 0.000 0.000) 0.000 9.790 ( 0.000 0.000 0.000) 0.000 10.352 ( 0.000 0.000 0.000) 0.000 10.393 ( 0.000 0.000 0.000) 0.000 10.470 ( 0.000 0.000 0.000) 0.000 10.543 ( 0.000 0.000 0.000) 0.000 10.585 ( 0.000 0.000 0.000) 0.000 10.622 ( 0.000 0.000 0.000) 0.000 10.820 ( 0.000 0.000 0.000) 0.000 10.861 ( 0.000 0.000 0.000) 0.000 11.059 ( 0.000 0.000 0.000) 0.000 11.308 ( 0.000 0.000 0.000) 0.000 11.438 ( 0.000 0.000 0.000) 0.000 11.875 ( 0.000 0.000 0.000) 0.000 12.004 ( 0.000 0.000 0.000) 0.000 12.231 ( 0.000 0.000 0.000) 0.000 17.296 ( 0.000 0.000 0.000) 0.000 17.478 ( 0.000 0.000 0.000) 0.000 17.532 ( 0.000 0.000 0.000) 0.000 17.577 ( 0.000 0.000 0.000) 0.000 18.125 ( 0.000 0.000 0.000) 0.000 18.183 ( 0.000 0.000 0.000) 0.000 18.266 ( 0.000 0.000 0.000) 0.000 18.420 ( 0.000 0.000 0.000) 0.000 19.317 ( 0.000 0.000 0.000) 0.000 19.396 ( 0.000 0.000 0.000) 0.000 19.429 ( 0.000 0.000 0.000) 0.000 19.507 ( 0.000 0.000 0.000) 0.000 19.732 ( 0.000 0.000 0.000) 0.000 19.849 ( 0.000 0.000 0.000) 0.000 20.168 ( 0.000 0.000 0.000) 0.000 20.723 ( 0.000 0.000 0.000) 0.000 20.945 ( 0.000 0.000 0.000) 0.000 21.558 ( 0.000 0.000 0.000) 0.000 21.638 ( 0.000 0.000 0.000) 0.000 22.086 ( 0.000 0.000 0.000) 0.000 22.143 ( 0.000 0.000 0.000) 0.000 22.357 ( 0.000 0.000 0.000) 0.000 22.439 ( 0.000 0.000 0.000) 0.000 22.514 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 21.185 0.000 0.000) 21.185 0.446 ( 21.671 0.000 0.000) 21.671 0.723 ( 33.443 0.000 0.000) 33.443 0.820 ( -13.930 0.000 0.000) 13.930 0.847 ( -18.207 0.000 0.000) 18.207 1.288 ( 2.529 0.000 0.000) 2.529 1.310 ( -0.283 0.000 0.000) 0.283 1.359 ( -25.596 0.000 0.000) 25.596 1.533 ( 0.270 0.000 0.000) 0.270 1.542 ( -2.287 0.000 0.000) 2.287 1.800 ( 10.080 0.000 0.000) 10.080 2.007 ( -9.328 0.000 0.000) 9.328 2.063 ( 6.930 0.000 0.000) 6.930 2.184 ( -2.886 0.000 0.000) 2.886 2.220 ( 1.426 0.000 0.000) 1.426 2.236 ( -0.460 0.000 0.000) 0.460 2.245 ( 1.912 0.000 0.000) 1.912 2.282 ( -1.626 0.000 0.000) 1.626 2.664 ( 5.113 0.000 0.000) 5.113 2.764 ( -4.199 0.000 0.000) 4.199 2.808 ( 2.021 0.000 0.000) 2.021 2.847 ( -1.554 0.000 0.000) 1.554 3.281 ( 12.933 0.000 0.000) 12.933 3.557 ( -12.961 0.000 0.000) 12.961 3.644 ( 4.369 0.000 0.000) 4.369 3.740 ( -4.419 0.000 0.000) 4.419 3.981 ( 3.497 0.000 0.000) 3.497 4.035 ( -1.700 0.000 0.000) 1.700 4.110 ( 2.748 0.000 0.000) 2.748 4.133 ( 0.579 0.000 0.000) 0.579 4.140 ( 0.729 0.000 0.000) 0.729 4.217 ( -7.085 0.000 0.000) 7.085 4.250 ( 5.246 0.000 0.000) 5.246 4.386 ( -6.378 0.000 0.000) 6.378 4.619 ( -0.600 0.000 0.000) 0.600 4.650 ( 9.364 0.000 0.000) 9.364 4.652 ( -2.042 0.000 0.000) 2.042 4.802 ( -4.174 0.000 0.000) 4.174 4.832 ( 4.813 0.000 0.000) 4.813 4.957 ( 6.945 0.000 0.000) 6.945 4.983 ( 2.661 0.000 0.000) 2.661 5.004 ( -10.555 0.000 0.000) 10.555 5.074 ( -3.125 0.000 0.000) 3.125 5.074 ( -4.367 0.000 0.000) 4.367 5.418 ( 6.267 0.000 0.000) 6.267 5.508 ( -2.920 0.000 0.000) 2.920 5.653 ( 10.753 0.000 0.000) 10.753 5.765 ( 1.501 0.000 0.000) 1.501 5.789 ( -0.667 0.000 0.000) 0.667 5.875 ( -9.872 0.000 0.000) 9.872 6.556 ( 4.930 0.000 0.000) 4.930 6.677 ( -6.353 0.000 0.000) 6.353 6.784 ( 0.371 0.000 0.000) 0.371 6.790 ( -0.069 0.000 0.000) 0.069 6.988 ( 0.345 0.000 0.000) 0.345 6.990 ( 0.314 0.000 0.000) 0.314 7.386 ( 4.838 0.000 0.000) 4.838 7.479 ( -3.748 0.000 0.000) 3.748 7.589 ( 0.408 0.000 0.000) 0.408 7.597 ( -0.395 0.000 0.000) 0.395 8.297 ( 7.666 0.000 0.000) 7.666 8.506 ( -12.806 0.000 0.000) 12.806 9.054 ( 11.926 0.000 0.000) 11.926 9.247 ( -7.040 0.000 0.000) 7.040 9.306 ( 2.132 0.000 0.000) 2.132 9.341 ( -1.068 0.000 0.000) 1.068 9.518 ( 2.105 0.000 0.000) 2.105 9.595 ( -5.151 0.000 0.000) 5.151 9.739 ( 3.709 0.000 0.000) 3.709 9.796 ( -1.083 0.000 0.000) 1.083 10.407 ( 1.301 0.000 0.000) 1.301 10.441 ( -1.991 0.000 0.000) 1.991 10.542 ( 0.127 0.000 0.000) 0.127 10.559 ( -1.676 0.000 0.000) 1.676 10.562 ( 2.245 0.000 0.000) 2.245 10.603 ( -1.703 0.000 0.000) 1.703 10.902 ( 3.780 0.000 0.000) 3.780 10.993 ( -4.874 0.000 0.000) 4.874 11.235 ( 3.286 0.000 0.000) 3.286 11.289 ( -1.925 0.000 0.000) 1.925 11.533 ( 8.476 0.000 0.000) 8.476 11.728 ( -10.128 0.000 0.000) 10.128 12.107 ( 5.924 0.000 0.000) 5.924 12.199 ( -3.184 0.000 0.000) 3.184 17.328 ( 3.095 0.000 0.000) 3.095 17.408 ( -4.605 0.000 0.000) 4.605 17.566 ( 1.447 0.000 0.000) 1.447 17.578 ( -0.014 0.000 0.000) 0.014 18.198 ( 1.487 0.000 0.000) 1.487 18.237 ( -2.201 0.000 0.000) 2.201 18.458 ( 3.061 0.000 0.000) 3.061 18.516 ( -2.427 0.000 0.000) 2.427 19.387 ( 6.663 0.000 0.000) 6.663 19.449 ( 1.795 0.000 0.000) 1.795 19.487 ( -1.760 0.000 0.000) 1.760 19.562 ( -10.278 0.000 0.000) 10.278 19.995 ( 8.153 0.000 0.000) 8.153 20.123 ( -4.456 0.000 0.000) 4.456 20.736 ( 1.155 0.000 0.000) 1.155 20.760 ( -1.111 0.000 0.000) 1.111 21.576 ( 1.725 0.000 0.000) 1.725 21.616 ( -1.925 0.000 0.000) 1.925 22.102 ( 1.391 0.000 0.000) 1.391 22.131 ( -1.197 0.000 0.000) 1.197 22.368 ( 1.075 0.000 0.000) 1.075 22.398 ( -1.824 0.000 0.000) 1.824 22.476 ( 1.738 0.000 0.000) 1.738 22.504 ( -0.988 0.000 0.000) 0.988 ======================= Grid point 3 (3/50) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 0.000 19.806 0.000) 19.806 0.442 ( 0.000 20.997 0.000) 20.997 0.553 ( 0.000 26.478 0.000) 26.478 1.035 ( 0.000 4.067 0.000) 4.067 1.114 ( 0.000 -5.663 0.000) 5.663 1.167 ( 0.000 4.689 0.000) 4.689 1.339 ( 0.000 2.501 0.000) 2.501 1.446 ( 0.000 -1.041 0.000) 1.041 1.629 ( 0.000 9.793 0.000) 9.793 1.680 ( 0.000 1.777 0.000) 1.777 1.957 ( 0.000 -0.391 0.000) 0.391 2.010 ( 0.000 17.579 0.000) 17.579 2.116 ( 0.000 -0.520 0.000) 0.520 2.129 ( 0.000 -2.067 0.000) 2.067 2.156 ( 0.000 -3.730 0.000) 3.730 2.290 ( 0.000 -0.564 0.000) 0.564 2.298 ( 0.000 4.259 0.000) 4.259 2.595 ( 0.000 -0.550 0.000) 0.550 2.647 ( 0.000 1.977 0.000) 1.977 2.814 ( 0.000 2.737 0.000) 2.737 2.838 ( 0.000 2.157 0.000) 2.157 2.908 ( 0.000 4.234 0.000) 4.234 2.920 ( 0.000 1.791 0.000) 1.791 3.061 ( 0.000 -5.280 0.000) 5.280 3.661 ( 0.000 4.717 0.000) 4.717 3.771 ( 0.000 -2.083 0.000) 2.083 3.868 ( 0.000 -13.722 0.000) 13.722 3.882 ( 0.000 -7.359 0.000) 7.359 3.891 ( 0.000 -3.004 0.000) 3.004 4.018 ( 0.000 -10.884 0.000) 10.884 4.026 ( 0.000 -4.682 0.000) 4.682 4.144 ( 0.000 -3.369 0.000) 3.369 4.248 ( 0.000 4.059 0.000) 4.059 4.304 ( 0.000 -21.607 0.000) 21.607 4.418 ( 0.000 5.943 0.000) 5.943 4.493 ( 0.000 -2.933 0.000) 2.933 4.696 ( 0.000 -1.625 0.000) 1.625 4.750 ( 0.000 -4.870 0.000) 4.870 4.785 ( 0.000 0.128 0.000) 0.128 4.934 ( 0.000 3.964 0.000) 3.964 5.009 ( 0.000 -8.736 0.000) 8.736 5.099 ( 0.000 11.268 0.000) 11.268 5.189 ( 0.000 1.220 0.000) 1.220 5.231 ( 0.000 9.303 0.000) 9.303 5.450 ( 0.000 7.460 0.000) 7.460 5.527 ( 0.000 0.942 0.000) 0.942 5.619 ( 0.000 6.728 0.000) 6.728 5.799 ( 0.000 4.744 0.000) 4.744 5.964 ( 0.000 -1.607 0.000) 1.607 6.000 ( 0.000 14.916 0.000) 14.916 6.512 ( 0.000 -1.043 0.000) 1.043 6.702 ( 0.000 -6.679 0.000) 6.679 6.761 ( 0.000 -1.892 0.000) 1.892 6.923 ( 0.000 -5.476 0.000) 5.476 6.947 ( 0.000 -2.546 0.000) 2.546 7.310 ( 0.000 -1.817 0.000) 1.817 7.413 ( 0.000 -1.606 0.000) 1.606 7.432 ( 0.000 -8.399 0.000) 8.399 7.537 ( 0.000 -5.369 0.000) 5.369 7.722 ( 0.000 -3.021 0.000) 3.021 8.220 ( 0.000 0.217 0.000) 0.217 8.435 ( 0.000 -4.568 0.000) 4.568 8.773 ( 0.000 2.003 0.000) 2.003 9.115 ( 0.000 -10.884 0.000) 10.884 9.289 ( 0.000 0.941 0.000) 0.941 9.367 ( 0.000 1.329 0.000) 1.329 9.695 ( 0.000 0.184 0.000) 0.184 9.698 ( 0.000 10.067 0.000) 10.067 9.699 ( 0.000 2.441 0.000) 2.441 9.787 ( 0.000 -0.271 0.000) 0.271 10.311 ( 0.000 -4.042 0.000) 4.042 10.377 ( 0.000 -2.677 0.000) 2.677 10.399 ( 0.000 -6.181 0.000) 6.181 10.403 ( 0.000 -7.687 0.000) 7.687 10.753 ( 0.000 7.122 0.000) 7.122 10.768 ( 0.000 4.177 0.000) 4.177 10.836 ( 0.000 -0.715 0.000) 0.715 10.844 ( 0.000 2.486 0.000) 2.486 11.117 ( 0.000 4.992 0.000) 4.992 11.328 ( 0.000 1.933 0.000) 1.933 11.470 ( 0.000 2.710 0.000) 2.710 11.884 ( 0.000 0.420 0.000) 0.420 12.003 ( 0.000 -0.638 0.000) 0.638 12.331 ( 0.000 -4.526 0.000) 4.526 17.529 ( 0.000 20.528 0.000) 20.528 17.594 ( 0.000 10.632 0.000) 10.632 17.736 ( 0.000 14.318 0.000) 14.318 18.195 ( 0.000 7.076 0.000) 7.076 18.240 ( 0.000 5.602 0.000) 5.602 18.304 ( 0.000 3.759 0.000) 3.759 18.517 ( 0.000 9.466 0.000) 9.466 19.290 ( 0.000 -1.996 0.000) 1.996 19.383 ( 0.000 -4.062 0.000) 4.062 19.419 ( 0.000 1.311 0.000) 1.311 19.444 ( 0.000 -5.949 0.000) 5.949 19.674 ( 0.000 -5.138 0.000) 5.138 19.849 ( 0.000 -0.243 0.000) 0.243 19.947 ( 0.000 -0.546 0.000) 0.546 20.756 ( 0.000 2.630 0.000) 2.630 20.922 ( 0.000 -1.873 0.000) 1.873 21.189 ( 0.000 -4.504 0.000) 4.504 21.611 ( 0.000 -2.477 0.000) 2.477 22.029 ( 0.000 -7.219 0.000) 7.219 22.081 ( 0.000 -9.599 0.000) 9.599 22.159 ( 0.000 1.443 0.000) 1.443 22.350 ( 0.000 -0.756 0.000) 0.756 22.406 ( 0.000 -7.587 0.000) 7.587 22.504 ( 0.000 3.747 0.000) 3.747 ======================= Grid point 4 (4/50) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 14.467 9.082 0.000) 17.081 0.611 ( 13.940 14.058 0.000) 19.797 0.829 ( -17.473 0.125 0.000) 17.474 0.890 ( -9.929 7.704 0.000) 12.567 0.947 ( 22.955 14.663 0.000) 27.239 1.307 ( 2.902 1.764 0.000) 3.396 1.342 ( -0.086 2.779 0.000) 2.781 1.401 ( -12.622 3.690 0.000) 13.150 1.573 ( -2.804 3.689 0.000) 4.634 1.605 ( -2.103 7.161 0.000) 7.463 1.926 ( 0.628 8.892 0.000) 8.914 2.001 ( -3.165 -0.751 0.000) 3.253 2.102 ( 5.098 2.570 0.000) 5.709 2.165 ( 2.175 -1.774 0.000) 2.807 2.199 ( 0.164 -0.723 0.000) 0.741 2.238 ( -5.680 3.540 0.000) 6.693 2.310 ( 2.550 3.019 0.000) 3.952 2.401 ( -7.755 9.019 0.000) 11.895 2.676 ( 6.202 1.135 0.000) 6.305 2.786 ( -3.717 1.911 0.000) 4.179 2.852 ( 1.540 3.750 0.000) 4.054 2.889 ( -1.634 3.797 0.000) 4.134 3.164 ( 8.817 -8.908 0.000) 12.534 3.266 ( 4.647 -18.198 0.000) 18.782 3.695 ( 2.898 3.223 0.000) 4.334 3.745 ( -1.599 -1.412 0.000) 2.133 3.879 ( 0.978 -12.938 0.000) 12.975 3.894 ( 0.156 -8.598 0.000) 8.599 3.942 ( 3.967 -11.281 0.000) 11.958 4.002 ( -1.966 -9.048 0.000) 9.260 4.067 ( 5.858 -11.558 0.000) 12.958 4.160 ( -0.679 -2.357 0.000) 2.453 4.265 ( -1.894 -9.221 0.000) 9.414 4.294 ( -5.373 4.005 0.000) 6.701 4.300 ( 5.151 -5.618 0.000) 7.622 4.458 ( -8.732 -3.208 0.000) 9.303 4.714 ( 6.730 1.105 0.000) 6.820 4.802 ( -0.545 -1.022 0.000) 1.159 4.871 ( 5.586 -7.379 0.000) 9.255 4.924 ( -0.015 1.402 0.000) 1.402 4.993 ( -0.579 -3.538 0.000) 3.585 5.079 ( -7.648 4.594 0.000) 8.922 5.118 ( 2.050 10.020 0.000) 10.227 5.183 ( -4.114 8.329 0.000) 9.290 5.497 ( 4.602 6.380 0.000) 7.867 5.585 ( -3.391 6.293 0.000) 7.148 5.664 ( 10.713 1.411 0.000) 10.806 5.870 ( -8.619 -0.211 0.000) 8.622 5.878 ( 5.636 5.680 0.000) 8.002 5.969 ( -3.162 11.428 0.000) 11.858 6.551 ( 3.726 -1.873 0.000) 4.171 6.644 ( -4.896 -4.388 0.000) 6.575 6.839 ( 8.086 3.932 0.000) 8.992 6.934 ( 0.596 -4.660 0.000) 4.698 6.949 ( 0.300 -3.725 0.000) 3.737 7.127 ( -19.646 12.264 0.000) 23.159 7.379 ( 5.631 -1.073 0.000) 5.733 7.472 ( 0.116 -3.847 0.000) 3.848 7.514 ( -6.054 -3.163 0.000) 6.831 7.516 ( -1.699 -6.635 0.000) 6.849 8.275 ( 5.244 -1.495 0.000) 5.453 8.403 ( -6.214 -6.541 0.000) 9.022 8.897 ( 9.112 -5.410 0.000) 10.597 9.052 ( -5.902 -9.872 0.000) 11.501 9.327 ( 3.243 0.887 0.000) 3.362 9.383 ( -1.190 1.155 0.000) 1.658 9.677 ( -0.550 4.184 0.000) 4.220 9.683 ( -0.732 7.230 0.000) 7.267 9.751 ( 4.058 1.995 0.000) 4.522 9.811 ( -0.785 0.630 0.000) 1.006 10.352 ( 2.320 -8.079 0.000) 8.406 10.381 ( 0.195 -3.819 0.000) 3.824 10.389 ( -1.130 -7.572 0.000) 7.655 10.393 ( -0.555 -5.115 0.000) 5.145 10.745 ( -0.659 7.152 0.000) 7.182 10.745 ( -0.518 7.237 0.000) 7.256 10.862 ( 2.145 -1.522 0.000) 2.630 10.891 ( 0.441 -3.282 0.000) 3.312 11.191 ( 6.261 2.001 0.000) 6.573 11.294 ( -3.477 1.369 0.000) 3.737 11.556 ( 7.753 1.926 0.000) 7.989 11.738 ( -9.709 0.708 0.000) 9.735 12.122 ( 7.180 -0.208 0.000) 7.183 12.255 ( -6.077 -0.884 0.000) 6.140 17.576 ( 3.501 18.911 0.000) 19.232 17.606 ( 0.436 12.225 0.000) 12.233 17.775 ( 5.286 17.895 0.000) 18.660 18.009 ( -16.305 21.536 0.000) 27.013 18.255 ( 1.195 5.562 0.000) 5.689 18.285 ( -1.595 4.526 0.000) 4.799 18.550 ( 3.550 9.133 0.000) 9.799 18.731 ( -20.305 15.991 0.000) 25.846 19.372 ( 2.727 -1.481 0.000) 3.103 19.424 ( -1.938 -5.082 0.000) 5.439 19.457 ( 2.957 -0.001 0.000) 2.957 19.559 ( -7.099 -1.494 0.000) 7.255 19.959 ( 6.793 -3.025 0.000) 7.436 20.047 ( -0.656 -5.447 0.000) 5.486 20.765 ( 0.915 2.192 0.000) 2.375 20.800 ( -3.315 2.060 0.000) 3.903 21.455 ( 9.689 -9.462 0.000) 13.542 21.574 ( -3.635 -4.022 0.000) 5.421 22.049 ( 1.683 -7.067 0.000) 7.264 22.080 ( -1.093 -7.711 0.000) 7.788 22.268 ( 7.345 -7.726 0.000) 10.660 22.366 ( -0.917 -3.848 0.000) 3.956 22.387 ( 0.296 -3.954 0.000) 3.965 22.449 ( -4.056 2.909 0.000) 4.991 ======================= Grid point 6 (5/50) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 18.041 0.000) 18.041 0.816 ( 0.000 14.636 0.000) 14.636 1.057 ( 0.000 22.428 0.000) 22.428 1.108 ( 0.000 6.911 0.000) 6.911 1.146 ( 0.000 6.431 0.000) 6.431 1.267 ( 0.000 4.648 0.000) 4.648 1.403 ( 0.000 3.499 0.000) 3.499 1.460 ( 0.000 1.453 0.000) 1.453 1.760 ( 0.000 6.495 0.000) 6.495 1.883 ( 0.000 12.257 0.000) 12.257 1.999 ( 0.000 4.555 0.000) 4.555 2.086 ( 0.000 -1.619 0.000) 1.619 2.094 ( 0.000 -0.881 0.000) 0.881 2.104 ( 0.000 1.365 0.000) 1.365 2.214 ( 0.000 -0.366 0.000) 0.366 2.423 ( 0.000 15.722 0.000) 15.722 2.435 ( 0.000 8.691 0.000) 8.691 2.594 ( 0.000 0.977 0.000) 0.977 2.683 ( 0.000 1.813 0.000) 1.813 2.871 ( 0.000 1.373 0.000) 1.373 2.884 ( 0.000 3.829 0.000) 3.829 2.948 ( 0.000 0.518 0.000) 0.518 2.988 ( 0.000 -1.180 0.000) 1.180 3.023 ( 0.000 6.666 0.000) 6.666 3.529 ( 0.000 -18.143 0.000) 18.143 3.647 ( 0.000 -11.218 0.000) 11.218 3.697 ( 0.000 -3.589 0.000) 3.589 3.743 ( 0.000 -5.376 0.000) 5.376 3.762 ( 0.000 -12.068 0.000) 12.068 3.841 ( 0.000 -2.980 0.000) 2.980 3.895 ( 0.000 -15.759 0.000) 15.759 3.948 ( 0.000 -1.422 0.000) 1.422 4.049 ( 0.000 -7.315 0.000) 7.315 4.355 ( 0.000 6.001 0.000) 6.001 4.375 ( 0.000 -8.985 0.000) 8.985 4.489 ( 0.000 -3.827 0.000) 3.827 4.654 ( 0.000 -0.019 0.000) 0.019 4.662 ( 0.000 -0.404 0.000) 0.404 4.781 ( 0.000 -12.903 0.000) 12.903 4.801 ( 0.000 0.647 0.000) 0.647 5.054 ( 0.000 8.022 0.000) 8.022 5.233 ( 0.000 3.148 0.000) 3.148 5.339 ( 0.000 11.815 0.000) 11.815 5.443 ( 0.000 9.399 0.000) 9.399 5.585 ( 0.000 5.007 0.000) 5.007 5.622 ( 0.000 8.791 0.000) 8.791 5.747 ( 0.000 4.390 0.000) 4.390 5.911 ( 0.000 5.413 0.000) 5.413 5.939 ( 0.000 -0.471 0.000) 0.471 6.270 ( 0.000 10.752 0.000) 10.752 6.510 ( 0.000 1.298 0.000) 1.298 6.523 ( 0.000 -10.334 0.000) 10.334 6.647 ( 0.000 -8.367 0.000) 8.367 6.788 ( 0.000 -7.067 0.000) 7.067 6.937 ( 0.000 1.841 0.000) 1.841 7.208 ( 0.000 -12.247 0.000) 12.247 7.254 ( 0.000 -3.717 0.000) 3.717 7.342 ( 0.000 -5.444 0.000) 5.444 7.428 ( 0.000 -4.706 0.000) 4.706 7.645 ( 0.000 -4.634 0.000) 4.634 8.227 ( 0.000 0.405 0.000) 0.405 8.339 ( 0.000 -4.122 0.000) 4.122 8.814 ( 0.000 1.705 0.000) 1.705 8.948 ( 0.000 -5.647 0.000) 5.647 9.317 ( 0.000 1.712 0.000) 1.712 9.392 ( 0.000 1.009 0.000) 1.009 9.704 ( 0.000 0.774 0.000) 0.774 9.774 ( 0.000 4.739 0.000) 4.739 9.785 ( 0.000 0.296 0.000) 0.296 9.826 ( 0.000 2.128 0.000) 2.128 10.196 ( 0.000 -6.941 0.000) 6.941 10.254 ( 0.000 -7.244 0.000) 7.244 10.262 ( 0.000 -7.898 0.000) 7.898 10.291 ( 0.000 -2.537 0.000) 2.537 10.870 ( 0.000 5.158 0.000) 5.158 10.876 ( 0.000 4.823 0.000) 4.823 10.877 ( 0.000 4.306 0.000) 4.306 10.921 ( 0.000 4.751 0.000) 4.751 11.230 ( 0.000 5.468 0.000) 5.468 11.381 ( 0.000 2.986 0.000) 2.986 11.529 ( 0.000 2.851 0.000) 2.851 11.873 ( 0.000 -1.730 0.000) 1.730 11.958 ( 0.000 -3.825 0.000) 3.825 12.205 ( 0.000 -7.557 0.000) 7.557 17.858 ( 0.000 14.091 0.000) 14.091 18.006 ( 0.000 23.884 0.000) 23.884 18.084 ( 0.000 18.258 0.000) 18.258 18.403 ( 0.000 10.027 0.000) 10.027 18.418 ( 0.000 7.447 0.000) 7.447 18.421 ( 0.000 14.850 0.000) 14.850 18.792 ( 0.000 16.938 0.000) 16.938 19.248 ( 0.000 -2.080 0.000) 2.080 19.276 ( 0.000 -10.292 0.000) 10.292 19.293 ( 0.000 -3.964 0.000) 3.964 19.419 ( 0.000 -1.774 0.000) 1.774 19.554 ( 0.000 -5.894 0.000) 5.894 19.826 ( 0.000 -2.276 0.000) 2.276 19.913 ( 0.000 -3.032 0.000) 3.032 20.786 ( 0.000 -1.134 0.000) 1.134 20.894 ( 0.000 -0.123 0.000) 0.123 21.029 ( 0.000 -11.539 0.000) 11.539 21.543 ( 0.000 -4.209 0.000) 4.209 21.765 ( 0.000 -16.010 0.000) 16.010 21.891 ( 0.000 -8.315 0.000) 8.315 22.194 ( 0.000 1.714 0.000) 1.714 22.323 ( 0.000 -1.854 0.000) 1.854 22.324 ( 0.000 -0.432 0.000) 0.432 22.550 ( 0.000 0.667 0.000) 0.667 ======================= Grid point 7 (6/50) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 2.268 17.131 0.000) 17.280 0.878 ( 1.088 10.127 0.000) 10.185 0.957 ( -4.234 13.266 0.000) 13.926 1.069 ( -6.831 9.344 0.000) 11.575 1.238 ( 12.158 12.430 0.000) 17.387 1.353 ( 1.410 2.759 0.000) 3.098 1.417 ( 1.677 4.659 0.000) 4.952 1.481 ( -0.503 3.631 0.000) 3.666 1.706 ( -1.177 9.439 0.000) 9.512 1.802 ( -6.632 11.233 0.000) 13.045 1.991 ( -0.044 -0.348 0.000) 0.351 2.034 ( -3.625 1.488 0.000) 3.919 2.134 ( 2.783 -1.503 0.000) 3.163 2.189 ( -2.345 -0.906 0.000) 2.514 2.206 ( 9.010 9.241 0.000) 12.906 2.371 ( -6.313 9.812 0.000) 11.668 2.450 ( 2.749 10.507 0.000) 10.861 2.538 ( -5.672 4.907 0.000) 7.500 2.714 ( 5.641 2.686 0.000) 6.248 2.828 ( -3.829 2.220 0.000) 4.425 2.932 ( 0.899 3.083 0.000) 3.211 2.966 ( -1.385 1.177 0.000) 1.818 3.015 ( 4.470 -4.003 0.000) 6.001 3.053 ( 1.833 -1.612 0.000) 2.441 3.560 ( 2.836 -15.255 0.000) 15.516 3.623 ( -2.522 -10.525 0.000) 10.822 3.705 ( 0.378 -7.629 0.000) 7.638 3.706 ( -1.064 -11.144 0.000) 11.195 3.768 ( 0.200 -5.827 0.000) 5.830 3.803 ( -4.099 -6.831 0.000) 7.967 3.903 ( 4.688 -5.058 0.000) 6.896 3.986 ( -2.731 -7.409 0.000) 7.897 4.112 ( 8.095 -6.790 0.000) 10.566 4.281 ( -7.775 -7.542 0.000) 10.832 4.370 ( 1.775 5.103 0.000) 5.403 4.431 ( -4.097 1.285 0.000) 4.293 4.688 ( 3.052 -8.901 0.000) 9.409 4.735 ( 4.568 1.401 0.000) 4.779 4.749 ( -2.691 -11.799 0.000) 12.102 4.796 ( -1.273 -0.052 0.000) 1.274 5.100 ( 4.221 8.236 0.000) 9.255 5.191 ( -4.041 5.912 0.000) 7.162 5.340 ( 0.475 11.216 0.000) 11.227 5.376 ( -3.371 9.845 0.000) 10.407 5.634 ( 2.505 6.267 0.000) 6.749 5.706 ( -3.715 4.438 0.000) 5.787 5.723 ( 9.222 4.452 0.000) 10.240 5.880 ( -5.706 1.305 0.000) 5.854 5.987 ( 6.678 4.537 0.000) 8.073 6.150 ( -8.933 6.062 0.000) 10.795 6.511 ( 0.130 -1.727 0.000) 1.731 6.515 ( -0.262 -7.656 0.000) 7.661 6.824 ( 2.996 -5.009 0.000) 5.836 6.830 ( 12.461 -5.512 0.000) 13.625 6.900 ( -0.986 0.200 0.000) 1.006 7.117 ( -10.048 -9.193 0.000) 13.619 7.313 ( 3.859 -5.220 0.000) 6.492 7.340 ( -0.094 -5.720 0.000) 5.721 7.415 ( 0.000 -2.678 0.000) 2.678 7.510 ( -9.053 -0.821 0.000) 9.090 8.254 ( 2.478 -0.562 0.000) 2.541 8.310 ( -2.643 -2.915 0.000) 3.935 8.846 ( 2.979 -0.797 0.000) 3.084 8.913 ( -3.142 -4.275 0.000) 5.305 9.350 ( 2.832 1.325 0.000) 3.127 9.397 ( -0.980 0.459 0.000) 1.082 9.732 ( 2.042 0.748 0.000) 2.175 9.750 ( -0.204 3.172 0.000) 3.179 9.813 ( 0.319 -0.011 0.000) 0.319 9.817 ( -0.617 1.620 0.000) 1.733 10.215 ( 1.853 -6.197 0.000) 6.468 10.252 ( -1.243 -7.300 0.000) 7.405 10.259 ( 0.463 -6.681 0.000) 6.697 10.275 ( -1.195 -3.818 0.000) 4.001 10.869 ( 0.008 5.308 0.000) 5.308 10.872 ( -0.232 5.232 0.000) 5.237 10.893 ( 1.276 3.805 0.000) 4.013 10.916 ( -0.720 3.938 0.000) 4.004 11.270 ( 3.699 4.656 0.000) 5.947 11.347 ( -3.255 3.340 0.000) 4.664 11.595 ( 6.051 1.698 0.000) 6.285 11.743 ( -8.142 -0.447 0.000) 8.154 12.067 ( 6.146 -4.877 0.000) 7.846 12.167 ( -3.650 -6.617 0.000) 7.557 17.901 ( 3.757 15.385 0.000) 15.837 17.977 ( -3.123 19.579 0.000) 19.826 18.172 ( 8.463 18.897 0.000) 20.706 18.342 ( -6.123 14.704 0.000) 15.928 18.417 ( 0.057 8.565 0.000) 8.565 18.424 ( -0.385 10.946 0.000) 10.952 18.814 ( 3.161 15.812 0.000) 16.124 18.989 ( -15.363 9.613 0.000) 18.123 19.293 ( 1.409 -8.003 0.000) 8.126 19.316 ( -0.397 -4.292 0.000) 4.311 19.428 ( 1.907 -2.661 0.000) 3.274 19.495 ( -4.261 -4.078 0.000) 5.898 19.887 ( 4.316 -4.138 0.000) 5.979 19.940 ( -0.135 -5.274 0.000) 5.276 20.786 ( 0.174 -1.309 0.000) 1.320 20.810 ( -2.906 -1.384 0.000) 3.218 21.235 ( 12.758 -11.600 0.000) 17.243 21.449 ( -8.306 -8.385 0.000) 11.802 21.807 ( 3.119 -13.029 0.000) 13.397 21.864 ( -2.371 -9.979 0.000) 10.257 22.235 ( 3.385 0.941 0.000) 3.514 22.298 ( -2.491 -0.272 0.000) 2.506 22.378 ( 4.923 -0.406 0.000) 4.939 22.489 ( -5.340 0.786 0.000) 5.397 ======================= Grid point 9 (7/50) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.000 11.922 0.000) 11.922 1.136 ( 0.000 14.190 0.000) 14.190 1.280 ( 0.000 6.655 0.000) 6.655 1.314 ( 0.000 9.677 0.000) 9.677 1.359 ( 0.000 4.836 0.000) 4.836 1.424 ( 0.000 12.436 0.000) 12.436 1.467 ( 0.000 2.429 0.000) 2.429 1.486 ( 0.000 0.973 0.000) 0.973 1.928 ( 0.000 7.568 0.000) 7.568 1.981 ( 0.000 0.898 0.000) 0.898 2.013 ( 0.000 -2.583 0.000) 2.583 2.064 ( 0.000 -0.957 0.000) 0.957 2.216 ( 0.000 4.077 0.000) 4.077 2.221 ( 0.000 12.597 0.000) 12.597 2.323 ( 0.000 15.549 0.000) 15.549 2.639 ( 0.000 11.212 0.000) 11.212 2.651 ( 0.000 4.881 0.000) 4.881 2.716 ( 0.000 11.257 0.000) 11.257 2.767 ( 0.000 7.475 0.000) 7.475 2.921 ( 0.000 2.583 0.000) 2.583 2.928 ( 0.000 -2.675 0.000) 2.675 2.966 ( 0.000 4.523 0.000) 4.523 3.008 ( 0.000 4.122 0.000) 4.122 3.167 ( 0.000 7.660 0.000) 7.660 3.179 ( 0.000 -15.883 0.000) 15.883 3.371 ( 0.000 -14.952 0.000) 14.952 3.513 ( 0.000 -11.996 0.000) 11.996 3.513 ( 0.000 -12.958 0.000) 12.958 3.590 ( 0.000 -14.561 0.000) 14.561 3.612 ( 0.000 -7.872 0.000) 7.872 3.777 ( 0.000 -5.164 0.000) 5.164 3.931 ( 0.000 -3.419 0.000) 3.419 3.943 ( 0.000 -1.282 0.000) 1.282 4.169 ( 0.000 -9.033 0.000) 9.033 4.288 ( 0.000 -12.033 0.000) 12.033 4.384 ( 0.000 -9.185 0.000) 9.185 4.597 ( 0.000 1.212 0.000) 1.212 4.688 ( 0.000 2.581 0.000) 2.581 4.736 ( 0.000 4.776 0.000) 4.776 4.809 ( 0.000 0.379 0.000) 0.379 5.231 ( 0.000 8.373 0.000) 8.373 5.306 ( 0.000 3.675 0.000) 3.675 5.569 ( 0.000 3.486 0.000) 3.486 5.569 ( 0.000 10.373 0.000) 10.373 5.726 ( 0.000 8.289 0.000) 8.289 5.772 ( 0.000 -1.474 0.000) 1.474 5.789 ( 0.000 6.942 0.000) 6.942 5.932 ( 0.000 -1.221 0.000) 1.221 5.982 ( 0.000 0.807 0.000) 0.807 6.302 ( 0.000 -10.500 0.000) 10.500 6.442 ( 0.000 6.179 0.000) 6.179 6.503 ( 0.000 -4.246 0.000) 4.246 6.549 ( 0.000 1.049 0.000) 1.049 6.665 ( 0.000 -4.503 0.000) 4.503 7.004 ( 0.000 4.306 0.000) 4.306 7.008 ( 0.000 -5.304 0.000) 5.304 7.165 ( 0.000 -4.740 0.000) 4.740 7.205 ( 0.000 -7.314 0.000) 7.314 7.346 ( 0.000 -3.554 0.000) 3.554 7.530 ( 0.000 -6.586 0.000) 6.586 8.237 ( 0.000 0.582 0.000) 0.582 8.281 ( 0.000 -1.626 0.000) 1.626 8.836 ( 0.000 0.548 0.000) 0.548 8.870 ( 0.000 -2.364 0.000) 2.364 9.355 ( 0.000 1.848 0.000) 1.848 9.405 ( 0.000 0.210 0.000) 0.210 9.731 ( 0.000 2.008 0.000) 2.008 9.804 ( 0.000 1.555 0.000) 1.555 9.813 ( 0.000 -1.934 0.000) 1.934 9.858 ( 0.000 1.914 0.000) 1.914 10.046 ( 0.000 -7.316 0.000) 7.316 10.096 ( 0.000 -7.778 0.000) 7.778 10.151 ( 0.000 -1.257 0.000) 1.257 10.291 ( 0.000 1.311 0.000) 1.311 10.947 ( 0.000 2.186 0.000) 2.186 10.956 ( 0.000 2.977 0.000) 2.977 10.975 ( 0.000 4.687 0.000) 4.687 11.016 ( 0.000 4.122 0.000) 4.122 11.327 ( 0.000 3.991 0.000) 3.991 11.435 ( 0.000 1.909 0.000) 1.909 11.583 ( 0.000 2.525 0.000) 2.525 11.815 ( 0.000 -3.821 0.000) 3.821 11.868 ( 0.000 -4.113 0.000) 4.113 12.042 ( 0.000 -7.919 0.000) 7.919 18.145 ( 0.000 14.131 0.000) 14.131 18.435 ( 0.000 15.459 0.000) 15.459 18.443 ( 0.000 18.454 0.000) 18.454 18.603 ( 0.000 10.489 0.000) 10.489 18.617 ( 0.000 9.741 0.000) 9.741 18.745 ( 0.000 14.561 0.000) 14.561 19.034 ( 0.000 -13.256 0.000) 13.256 19.159 ( 0.000 17.684 0.000) 17.684 19.205 ( 0.000 -2.490 0.000) 2.490 19.259 ( 0.000 1.677 0.000) 1.677 19.345 ( 0.000 -4.325 0.000) 4.325 19.462 ( 0.000 -2.412 0.000) 2.412 19.748 ( 0.000 -5.566 0.000) 5.566 19.815 ( 0.000 -6.696 0.000) 6.696 20.649 ( 0.000 -12.530 0.000) 12.530 20.738 ( 0.000 -15.957 0.000) 15.957 20.941 ( 0.000 4.979 0.000) 4.979 21.436 ( 0.000 -6.438 0.000) 6.438 21.528 ( 0.000 -5.209 0.000) 5.209 21.747 ( 0.000 -6.173 0.000) 6.173 22.222 ( 0.000 1.014 0.000) 1.014 22.282 ( 0.000 -2.012 0.000) 2.012 22.351 ( 0.000 2.455 0.000) 2.455 22.535 ( 0.000 -1.934 0.000) 1.934 ======================= Grid point 10 (8/50) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 1.701 11.739 0.000) 11.862 1.115 ( -0.990 14.614 0.000) 14.648 1.212 ( -2.424 10.595 0.000) 10.869 1.247 ( -3.045 7.841 0.000) 8.411 1.411 ( -0.057 4.600 0.000) 4.601 1.414 ( 0.380 2.739 0.000) 2.765 1.533 ( 3.797 5.727 0.000) 6.871 1.544 ( 3.427 2.777 0.000) 4.411 1.923 ( 0.723 8.906 0.000) 8.936 1.981 ( -2.937 2.204 0.000) 3.672 2.002 ( 0.955 1.026 0.000) 1.402 2.039 ( -2.019 -0.688 0.000) 2.132 2.168 ( -0.574 9.755 0.000) 9.771 2.195 ( -1.929 4.796 0.000) 5.170 2.455 ( 8.774 13.880 0.000) 16.421 2.596 ( -4.359 12.242 0.000) 12.995 2.659 ( 0.718 7.072 0.000) 7.108 2.691 ( -2.417 11.067 0.000) 11.328 2.792 ( 3.022 5.624 0.000) 6.385 2.891 ( -5.300 3.942 0.000) 6.605 2.918 ( -1.022 -2.371 0.000) 2.581 2.928 ( -0.325 -2.611 0.000) 2.631 3.046 ( 4.919 4.433 0.000) 6.622 3.132 ( -3.344 5.917 0.000) 6.797 3.278 ( 6.569 -12.155 0.000) 13.817 3.363 ( -1.261 -14.384 0.000) 14.439 3.453 ( -2.636 -13.770 0.000) 14.020 3.464 ( -3.601 -11.466 0.000) 12.018 3.637 ( 1.862 -8.523 0.000) 8.724 3.645 ( 1.884 -11.290 0.000) 11.446 3.818 ( 3.505 -4.767 0.000) 5.917 3.889 ( -3.167 -3.326 0.000) 4.592 3.990 ( 4.175 -4.505 0.000) 6.142 4.099 ( -5.764 -7.960 0.000) 9.828 4.320 ( 2.319 -11.120 0.000) 11.359 4.363 ( -1.847 -9.744 0.000) 9.918 4.607 ( 1.094 2.354 0.000) 2.595 4.644 ( -2.610 3.681 0.000) 4.513 4.774 ( 2.084 2.088 0.000) 2.950 4.802 ( -0.778 0.553 0.000) 0.954 5.265 ( 2.696 7.344 0.000) 7.823 5.303 ( -0.745 4.823 0.000) 4.880 5.553 ( -0.679 6.617 0.000) 6.652 5.557 ( -0.854 9.501 0.000) 9.539 5.739 ( 0.227 4.654 0.000) 4.659 5.754 ( -1.339 0.803 0.000) 1.561 5.831 ( 4.237 5.222 0.000) 6.725 5.905 ( -2.634 0.410 0.000) 2.666 6.038 ( 5.885 0.335 0.000) 5.895 6.214 ( -11.137 0.451 0.000) 11.147 6.349 ( 3.941 -8.043 0.000) 8.957 6.454 ( -6.106 -4.666 0.000) 7.685 6.749 ( 12.825 -1.356 0.000) 12.896 6.775 ( 7.485 0.154 0.000) 7.486 6.920 ( -6.529 2.291 0.000) 6.919 6.947 ( -6.365 -4.403 0.000) 7.740 7.205 ( 1.962 -5.024 0.000) 5.393 7.215 ( 0.583 -6.514 0.000) 6.540 7.363 ( 2.360 -2.988 0.000) 3.808 7.455 ( -6.020 -4.402 0.000) 7.458 8.249 ( 1.067 0.022 0.000) 1.067 8.271 ( -0.957 -1.094 0.000) 1.453 8.841 ( 0.530 -0.007 0.000) 0.530 8.858 ( -1.012 -1.500 0.000) 1.809 9.377 ( 1.799 1.251 0.000) 2.191 9.404 ( -0.531 0.186 0.000) 0.562 9.749 ( 1.733 0.867 0.000) 1.938 9.790 ( -1.728 0.342 0.000) 1.762 9.815 ( 0.234 -0.590 0.000) 0.635 9.828 ( -1.483 1.541 0.000) 2.139 10.069 ( 1.345 -7.515 0.000) 7.635 10.089 ( -0.674 -7.671 0.000) 7.700 10.188 ( 3.440 -0.022 0.000) 3.440 10.259 ( -2.994 0.981 0.000) 3.150 10.945 ( 0.048 2.144 0.000) 2.145 10.951 ( -0.421 2.534 0.000) 2.569 10.989 ( 1.063 4.753 0.000) 4.870 11.009 ( -0.785 4.465 0.000) 4.533 11.356 ( 2.598 3.463 0.000) 4.329 11.410 ( -2.357 2.395 0.000) 3.360 11.623 ( 3.866 1.309 0.000) 4.081 11.722 ( -5.599 -1.308 0.000) 5.750 11.948 ( 4.367 -6.087 0.000) 7.492 12.018 ( -2.453 -7.456 0.000) 7.849 18.201 ( 5.281 14.054 0.000) 15.013 18.332 ( -7.084 14.841 0.000) 16.445 18.526 ( 6.478 15.632 0.000) 16.921 18.622 ( 0.013 11.425 0.000) 11.425 18.627 ( 1.073 11.310 0.000) 11.361 18.677 ( -6.113 12.748 0.000) 14.138 19.062 ( 2.791 -6.180 0.000) 6.781 19.142 ( -4.803 0.618 0.000) 4.842 19.183 ( 2.169 11.188 0.000) 11.396 19.232 ( -2.409 2.122 0.000) 3.210 19.369 ( 2.392 -2.310 0.000) 3.325 19.427 ( -2.943 -1.937 0.000) 3.523 19.780 ( 2.431 -6.661 0.000) 7.091 19.814 ( -0.660 -7.432 0.000) 7.462 20.654 ( 0.721 -12.009 0.000) 12.031 20.687 ( -2.751 -11.944 0.000) 12.256 21.078 ( 10.636 -1.159 0.000) 10.699 21.296 ( -10.265 -4.276 0.000) 11.120 21.607 ( 4.784 -7.093 0.000) 8.555 21.699 ( -4.150 -6.825 0.000) 7.988 22.258 ( 2.850 1.038 0.000) 3.033 22.303 ( -0.718 -0.140 0.000) 0.731 22.375 ( 4.436 0.739 0.000) 4.497 22.483 ( -4.827 -1.165 0.000) 4.966 ======================= Grid point 12 (9/50) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 0.000 7.347 0.000) 7.347 1.320 ( 0.000 3.561 0.000) 3.561 1.418 ( 0.000 5.175 0.000) 5.175 1.433 ( 0.000 2.052 0.000) 2.052 1.470 ( 0.000 5.619 0.000) 5.619 1.493 ( 0.000 0.525 0.000) 0.525 1.505 ( 0.000 0.655 0.000) 0.655 1.543 ( 0.000 -0.127 0.000) 0.127 1.967 ( 0.000 -1.252 0.000) 1.252 1.972 ( 0.000 -1.115 0.000) 1.115 1.999 ( 0.000 1.177 0.000) 1.177 2.034 ( 0.000 -1.941 0.000) 1.941 2.455 ( 0.000 15.936 0.000) 15.936 2.511 ( 0.000 13.812 0.000) 13.812 2.646 ( 0.000 15.523 0.000) 15.523 2.779 ( 0.000 4.261 0.000) 4.261 2.825 ( 0.000 -5.914 0.000) 5.914 2.827 ( 0.000 1.727 0.000) 1.727 2.845 ( 0.000 0.636 0.000) 0.636 2.875 ( 0.000 -12.356 0.000) 12.356 2.935 ( 0.000 6.809 0.000) 6.809 2.966 ( 0.000 4.712 0.000) 4.712 3.062 ( 0.000 1.726 0.000) 1.726 3.102 ( 0.000 -8.319 0.000) 8.319 3.169 ( 0.000 6.922 0.000) 6.922 3.243 ( 0.000 -7.030 0.000) 7.030 3.260 ( 0.000 -8.978 0.000) 8.978 3.352 ( 0.000 2.372 0.000) 2.372 3.353 ( 0.000 -4.963 0.000) 4.963 3.434 ( 0.000 -8.704 0.000) 8.704 3.624 ( 0.000 -3.452 0.000) 3.452 3.815 ( 0.000 -12.308 0.000) 12.308 3.930 ( 0.000 3.437 0.000) 3.437 4.064 ( 0.000 -9.316 0.000) 9.316 4.085 ( 0.000 0.511 0.000) 0.511 4.162 ( 0.000 -7.626 0.000) 7.626 4.695 ( 0.000 4.626 0.000) 4.626 4.734 ( 0.000 0.877 0.000) 0.877 4.807 ( 0.000 1.895 0.000) 1.895 4.819 ( 0.000 0.330 0.000) 0.330 5.357 ( 0.000 3.388 0.000) 3.388 5.367 ( 0.000 1.847 0.000) 1.847 5.619 ( 0.000 2.754 0.000) 2.754 5.702 ( 0.000 -4.871 0.000) 4.871 5.764 ( 0.000 8.352 0.000) 8.352 5.871 ( 0.000 1.781 0.000) 1.781 5.882 ( 0.000 2.190 0.000) 2.190 5.903 ( 0.000 -0.830 0.000) 0.830 5.965 ( 0.000 1.673 0.000) 1.673 6.104 ( 0.000 -8.776 0.000) 8.776 6.479 ( 0.000 1.023 0.000) 1.023 6.521 ( 0.000 -2.712 0.000) 2.712 6.541 ( 0.000 3.707 0.000) 3.707 6.601 ( 0.000 -2.484 0.000) 2.484 7.018 ( 0.000 4.308 0.000) 4.308 7.075 ( 0.000 0.858 0.000) 0.858 7.082 ( 0.000 -2.640 0.000) 2.640 7.086 ( 0.000 -3.381 0.000) 3.381 7.299 ( 0.000 0.452 0.000) 0.452 7.389 ( 0.000 -6.812 0.000) 6.812 8.250 ( 0.000 0.632 0.000) 0.632 8.262 ( 0.000 -0.595 0.000) 0.595 8.840 ( 0.000 -0.047 0.000) 0.047 8.843 ( 0.000 -0.544 0.000) 0.544 9.386 ( 0.000 1.181 0.000) 1.181 9.402 ( 0.000 -0.425 0.000) 0.425 9.788 ( 0.000 3.599 0.000) 3.599 9.792 ( 0.000 0.401 0.000) 0.401 9.831 ( 0.000 -2.929 0.000) 2.929 9.841 ( 0.000 0.946 0.000) 0.946 9.921 ( 0.000 -3.611 0.000) 3.611 9.962 ( 0.000 -5.215 0.000) 5.215 10.214 ( 0.000 5.348 0.000) 5.348 10.295 ( 0.000 -1.759 0.000) 1.759 10.974 ( 0.000 0.873 0.000) 0.873 10.985 ( 0.000 0.071 0.000) 0.071 11.051 ( 0.000 2.538 0.000) 2.538 11.070 ( 0.000 0.877 0.000) 0.877 11.395 ( 0.000 2.887 0.000) 2.887 11.442 ( 0.000 -1.331 0.000) 1.331 11.643 ( 0.000 3.569 0.000) 3.569 11.727 ( 0.000 -4.522 0.000) 4.522 11.831 ( 0.000 0.942 0.000) 0.942 11.901 ( 0.000 -5.580 0.000) 5.580 18.439 ( 0.000 14.759 0.000) 14.759 18.679 ( 0.000 7.724 0.000) 7.724 18.721 ( 0.000 -3.081 0.000) 3.081 18.740 ( 0.000 1.604 0.000) 1.604 18.772 ( 0.000 -0.516 0.000) 0.516 18.836 ( 0.000 12.221 0.000) 12.221 18.890 ( 0.000 -1.342 0.000) 1.342 19.076 ( 0.000 -10.425 0.000) 10.425 19.376 ( 0.000 8.282 0.000) 8.282 19.388 ( 0.000 9.150 0.000) 9.150 19.449 ( 0.000 8.691 0.000) 8.691 19.466 ( 0.000 2.666 0.000) 2.666 19.595 ( 0.000 -9.423 0.000) 9.423 19.647 ( 0.000 -9.383 0.000) 9.383 20.392 ( 0.000 -7.965 0.000) 7.965 20.440 ( 0.000 -11.236 0.000) 11.236 21.089 ( 0.000 8.975 0.000) 8.975 21.278 ( 0.000 -8.970 0.000) 8.970 21.528 ( 0.000 3.580 0.000) 3.580 21.628 ( 0.000 -5.608 0.000) 5.608 22.236 ( 0.000 0.482 0.000) 0.482 22.250 ( 0.000 -1.037 0.000) 1.037 22.412 ( 0.000 3.339 0.000) 3.339 22.480 ( 0.000 -3.225 0.000) 3.225 ======================= Grid point 13 (10/50) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 1.332 6.127 0.000) 6.270 1.318 ( -0.378 4.512 0.000) 4.527 1.378 ( -2.216 5.181 0.000) 5.634 1.383 ( -2.201 4.750 0.000) 5.235 1.448 ( -0.215 0.755 0.000) 0.785 1.457 ( -1.192 0.321 0.000) 1.235 1.596 ( 3.758 2.007 0.000) 4.260 1.606 ( 2.628 1.351 0.000) 2.955 1.970 ( 0.169 -1.475 0.000) 1.484 1.971 ( -0.059 -1.223 0.000) 1.224 2.000 ( 0.257 0.301 0.000) 0.396 2.016 ( -1.295 -1.175 0.000) 1.749 2.452 ( -0.016 16.175 0.000) 16.175 2.471 ( -2.094 15.706 0.000) 15.845 2.741 ( 7.024 12.234 0.000) 14.107 2.783 ( 0.831 2.029 0.000) 2.192 2.818 ( -0.588 -5.707 0.000) 5.737 2.821 ( -2.532 1.720 0.000) 3.061 2.823 ( -0.253 -3.877 0.000) 3.886 2.846 ( -1.829 4.890 0.000) 5.221 2.945 ( 1.062 5.777 0.000) 5.873 2.981 ( -1.703 3.816 0.000) 4.179 3.088 ( -0.891 -8.454 0.000) 8.501 3.098 ( -0.713 -5.924 0.000) 5.966 3.111 ( 2.790 0.657 0.000) 2.866 3.220 ( -4.612 -5.598 0.000) 7.253 3.276 ( 3.109 1.047 0.000) 3.281 3.333 ( -1.694 4.068 0.000) 4.407 3.396 ( 1.712 -8.716 0.000) 8.883 3.410 ( -1.089 -11.849 0.000) 11.899 3.681 ( 4.521 -5.702 0.000) 7.277 3.767 ( -3.763 -9.719 0.000) 10.422 3.960 ( 2.492 2.257 0.000) 3.362 4.021 ( -3.203 -1.154 0.000) 3.404 4.118 ( 2.168 -6.182 0.000) 6.551 4.153 ( -1.059 -7.506 0.000) 7.581 4.701 ( 0.724 4.102 0.000) 4.165 4.722 ( -1.088 2.342 0.000) 2.583 4.805 ( 0.051 0.839 0.000) 0.841 4.812 ( -0.513 0.175 0.000) 0.542 5.374 ( 1.116 2.909 0.000) 3.115 5.378 ( 0.668 2.205 0.000) 2.304 5.627 ( 0.920 1.762 0.000) 1.988 5.661 ( -2.485 -0.571 0.000) 2.550 5.799 ( 2.206 5.063 0.000) 5.523 5.839 ( -1.917 3.609 0.000) 4.087 5.895 ( 0.327 0.252 0.000) 0.413 5.899 ( -0.234 -0.564 0.000) 0.610 6.033 ( 6.315 1.237 0.000) 6.435 6.132 ( 0.611 -7.085 0.000) 7.112 6.286 ( -6.645 1.599 0.000) 6.835 6.349 ( -8.828 -4.483 0.000) 9.901 6.754 ( 10.126 1.012 0.000) 10.177 6.771 ( 8.437 -0.632 0.000) 8.461 6.963 ( -4.621 2.851 0.000) 5.430 6.975 ( -5.922 1.643 0.000) 6.146 7.112 ( 1.736 -2.119 0.000) 2.739 7.128 ( 0.728 -2.197 0.000) 2.315 7.304 ( 0.970 -1.490 0.000) 1.778 7.349 ( -3.105 -5.080 0.000) 5.954 8.252 ( 0.238 0.255 0.000) 0.349 8.258 ( -0.303 -0.352 0.000) 0.465 8.841 ( 0.070 -0.024 0.000) 0.074 8.842 ( -0.048 -0.247 0.000) 0.251 9.397 ( 0.765 0.684 0.000) 1.026 9.405 ( 0.050 -0.107 0.000) 0.118 9.757 ( -0.656 0.213 0.000) 0.689 9.774 ( -2.374 -1.350 0.000) 2.731 9.839 ( 2.304 3.023 0.000) 3.801 9.870 ( -0.333 2.588 0.000) 2.609 9.934 ( 1.356 -5.409 0.000) 5.577 9.956 ( -0.659 -5.215 0.000) 5.256 10.233 ( 1.764 3.178 0.000) 3.635 10.273 ( -1.926 -0.369 0.000) 1.962 10.971 ( -0.100 0.637 0.000) 0.645 10.976 ( -0.602 0.231 0.000) 0.645 11.063 ( 0.801 2.241 0.000) 2.380 11.072 ( -0.050 1.415 0.000) 1.416 11.407 ( 1.066 1.722 0.000) 2.025 11.430 ( -1.061 -0.391 0.000) 1.131 11.660 ( 1.662 2.351 0.000) 2.879 11.700 ( -2.108 -1.097 0.000) 2.376 11.854 ( 1.822 -2.096 0.000) 2.778 11.887 ( -1.315 -4.764 0.000) 4.942 18.478 ( 3.790 12.963 0.000) 13.505 18.579 ( -5.993 8.241 0.000) 10.190 18.750 ( 0.843 0.425 0.000) 0.944 18.755 ( 1.240 0.342 0.000) 1.287 18.799 ( 1.518 4.335 0.000) 4.593 18.856 ( -3.074 2.607 0.000) 4.030 18.905 ( 6.055 1.768 0.000) 6.308 19.022 ( -4.943 -6.831 0.000) 8.432 19.393 ( 1.639 5.730 0.000) 5.960 19.409 ( 1.700 8.659 0.000) 8.825 19.434 ( -1.924 7.638 0.000) 7.876 19.441 ( -1.568 3.860 0.000) 4.166 19.613 ( 1.364 -9.184 0.000) 9.285 19.637 ( -0.940 -9.355 0.000) 9.402 20.402 ( 0.932 -8.514 0.000) 8.564 20.425 ( -1.232 -10.067 0.000) 10.142 21.149 ( 5.315 5.975 0.000) 7.997 21.251 ( -3.538 -2.729 0.000) 4.469 21.514 ( 0.475 -0.966 0.000) 1.076 21.573 ( -4.314 -5.402 0.000) 6.913 22.274 ( 2.751 0.660 0.000) 2.829 22.289 ( 2.111 -0.864 0.000) 2.281 22.408 ( 0.391 2.067 0.000) 2.103 22.450 ( -2.745 -1.965 0.000) 3.376 ======================= Grid point 27 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 0.000 20.300) 20.300 0.450 ( 0.000 0.000 20.834) 20.834 0.696 ( 0.000 0.000 31.495) 31.495 0.994 ( 0.000 0.000 1.008) 1.008 1.177 ( 0.000 0.000 6.215) 6.215 1.209 ( 0.000 0.000 0.690) 0.690 1.279 ( 0.000 0.000 -10.675) 10.675 1.303 ( 0.000 0.000 -0.759) 0.759 1.737 ( 0.000 0.000 5.499) 5.499 1.961 ( 0.000 0.000 5.415) 5.415 2.031 ( 0.000 0.000 4.626) 4.626 2.073 ( 0.000 0.000 15.196) 15.196 2.107 ( 0.000 0.000 -0.896) 0.896 2.161 ( 0.000 0.000 -4.140) 4.140 2.198 ( 0.000 0.000 3.034) 3.034 2.209 ( 0.000 0.000 5.944) 5.944 2.302 ( 0.000 0.000 3.833) 3.833 2.339 ( 0.000 0.000 2.671) 2.671 2.606 ( 0.000 0.000 0.744) 0.744 2.844 ( 0.000 0.000 2.769) 2.769 2.851 ( 0.000 0.000 3.275) 3.275 2.885 ( 0.000 0.000 -1.040) 1.040 2.896 ( 0.000 0.000 2.937) 2.937 3.100 ( 0.000 0.000 -2.934) 2.934 3.523 ( 0.000 0.000 -6.028) 6.028 3.694 ( 0.000 0.000 -8.540) 8.540 3.849 ( 0.000 0.000 -5.607) 5.607 4.004 ( 0.000 0.000 1.927) 1.927 4.006 ( 0.000 0.000 -7.899) 7.899 4.029 ( 0.000 0.000 -5.173) 5.173 4.066 ( 0.000 0.000 -8.659) 8.659 4.117 ( 0.000 0.000 -2.798) 2.798 4.233 ( 0.000 0.000 2.524) 2.524 4.264 ( 0.000 0.000 -7.397) 7.397 4.349 ( 0.000 0.000 -9.290) 9.290 4.400 ( 0.000 0.000 -14.395) 14.395 4.667 ( 0.000 0.000 -3.047) 3.047 4.717 ( 0.000 0.000 -11.753) 11.753 4.735 ( 0.000 0.000 -4.748) 4.748 4.885 ( 0.000 0.000 5.632) 5.632 5.029 ( 0.000 0.000 -4.145) 4.145 5.191 ( 0.000 0.000 0.998) 0.998 5.277 ( 0.000 0.000 8.622) 8.622 5.321 ( 0.000 0.000 0.587) 0.587 5.514 ( 0.000 0.000 14.478) 14.478 5.585 ( 0.000 0.000 3.894) 3.894 5.642 ( 0.000 0.000 8.469) 8.469 5.821 ( 0.000 0.000 6.634) 6.634 5.903 ( 0.000 0.000 10.070) 10.070 6.054 ( 0.000 0.000 5.977) 5.977 6.490 ( 0.000 0.000 -1.042) 1.042 6.686 ( 0.000 0.000 -3.673) 3.673 6.734 ( 0.000 0.000 -3.302) 3.302 6.878 ( 0.000 0.000 4.731) 4.731 6.882 ( 0.000 0.000 -4.370) 4.370 7.057 ( 0.000 0.000 2.275) 2.275 7.423 ( 0.000 0.000 -0.299) 0.299 7.545 ( 0.000 0.000 -5.227) 5.227 7.594 ( 0.000 0.000 4.237) 4.237 7.807 ( 0.000 0.000 3.180) 3.180 8.313 ( 0.000 0.000 1.336) 1.336 8.514 ( 0.000 0.000 2.242) 2.242 8.725 ( 0.000 0.000 -1.367) 1.367 9.183 ( 0.000 0.000 -9.196) 9.196 9.291 ( 0.000 0.000 0.852) 0.852 9.343 ( 0.000 0.000 -0.811) 0.811 9.500 ( 0.000 0.000 -0.141) 0.141 9.642 ( 0.000 0.000 -2.767) 2.767 9.685 ( 0.000 0.000 -0.834) 0.834 9.803 ( 0.000 0.000 0.647) 0.647 10.268 ( 0.000 0.000 -11.183) 11.183 10.303 ( 0.000 0.000 -4.707) 4.707 10.423 ( 0.000 0.000 -9.874) 9.874 10.482 ( 0.000 0.000 -1.432) 1.432 10.490 ( 0.000 0.000 -7.948) 7.948 10.527 ( 0.000 0.000 -5.544) 5.544 11.019 ( 0.000 0.000 12.788) 12.788 11.229 ( 0.000 0.000 12.309) 12.309 11.402 ( 0.000 0.000 8.001) 8.001 11.477 ( 0.000 0.000 3.014) 3.014 11.879 ( 0.000 0.000 0.201) 0.201 11.980 ( 0.000 0.000 1.477) 1.477 11.989 ( 0.000 0.000 -1.420) 1.420 12.225 ( 0.000 0.000 -0.622) 0.622 17.443 ( 0.000 0.000 13.563) 13.563 17.600 ( 0.000 0.000 11.265) 11.265 17.629 ( 0.000 0.000 9.004) 9.004 17.684 ( 0.000 0.000 9.993) 9.993 18.243 ( 0.000 0.000 10.202) 10.202 18.331 ( 0.000 0.000 12.858) 12.858 18.538 ( 0.000 0.000 10.342) 10.342 19.360 ( 0.000 0.000 3.238) 3.238 19.378 ( 0.000 0.000 -1.903) 1.903 19.384 ( 0.000 0.000 -3.786) 3.786 19.418 ( 0.000 0.000 -2.500) 2.500 19.722 ( 0.000 0.000 -0.213) 0.213 19.869 ( 0.000 0.000 1.550) 1.550 20.138 ( 0.000 0.000 -2.311) 2.311 20.717 ( 0.000 0.000 0.121) 0.121 20.982 ( 0.000 0.000 3.428) 3.428 21.234 ( 0.000 0.000 -3.987) 3.987 21.564 ( 0.000 0.000 1.046) 1.046 21.675 ( 0.000 0.000 2.995) 2.995 22.059 ( 0.000 0.000 -2.684) 2.684 22.114 ( 0.000 0.000 -2.878) 2.878 22.317 ( 0.000 0.000 -17.418) 17.418 22.364 ( 0.000 0.000 -6.781) 6.781 22.431 ( 0.000 0.000 -9.219) 9.219 ======================= Grid point 28 (12/50) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 9.518 0.000 11.142) 14.654 0.604 ( 16.129 0.000 13.691) 21.156 0.729 ( -19.169 0.000 -2.581) 19.342 0.938 ( -15.916 0.000 8.311) 17.956 1.054 ( 21.894 0.000 19.585) 29.375 1.285 ( 1.757 0.000 -0.183) 1.766 1.301 ( -0.249 0.000 -0.754) 0.794 1.340 ( -2.826 0.000 1.445) 3.174 1.795 ( -6.162 0.000 17.343) 18.405 1.845 ( -11.116 0.000 19.052) 22.058 1.851 ( 9.196 0.000 4.707) 10.331 2.025 ( -7.129 0.000 1.448) 7.274 2.084 ( 4.550 0.000 1.969) 4.958 2.166 ( -2.127 0.000 -1.293) 2.490 2.201 ( 2.882 0.000 -3.349) 4.419 2.274 ( -4.465 0.000 -0.564) 4.500 2.275 ( 0.895 0.000 4.613) 4.699 2.285 ( -0.728 0.000 6.025) 6.069 2.686 ( 6.062 0.000 1.969) 6.374 2.797 ( -4.444 0.000 2.675) 5.187 2.844 ( 0.646 0.000 2.624) 2.703 2.857 ( -0.482 0.000 0.868) 0.993 3.194 ( 8.776 0.000 -7.335) 11.438 3.274 ( 7.055 0.000 -16.597) 18.034 3.565 ( 3.888 0.000 -6.667) 7.717 3.651 ( -3.939 0.000 -7.910) 8.837 3.884 ( 8.377 0.000 -7.522) 11.259 3.984 ( 0.205 0.000 -8.767) 8.769 4.018 ( -2.475 0.000 -10.035) 10.336 4.047 ( -1.307 0.000 0.186) 1.320 4.091 ( 0.605 0.000 -5.423) 5.457 4.111 ( 3.846 0.000 -4.177) 5.678 4.186 ( -3.919 0.000 -3.924) 5.546 4.201 ( -6.383 0.000 -5.772) 8.606 4.401 ( 4.045 0.000 -5.668) 6.964 4.482 ( 8.776 0.000 -11.640) 14.578 4.524 ( -6.985 0.000 -4.117) 8.108 4.645 ( -6.756 0.000 -12.197) 13.943 4.887 ( 7.053 0.000 -4.696) 8.473 4.934 ( 4.764 0.000 4.783) 6.750 4.990 ( -3.626 0.000 -4.096) 5.470 5.063 ( -7.767 0.000 2.586) 8.186 5.302 ( 2.813 0.000 12.095) 12.417 5.398 ( -6.802 0.000 15.412) 16.847 5.441 ( 6.943 0.000 1.340) 7.071 5.548 ( -3.675 0.000 3.128) 4.826 5.767 ( 9.344 0.000 9.064) 13.018 5.848 ( 2.209 0.000 7.346) 7.671 5.888 ( -1.527 0.000 9.095) 9.222 5.959 ( -8.607 0.000 7.052) 11.127 6.531 ( 3.967 0.000 -1.981) 4.434 6.629 ( -4.996 0.000 -3.469) 6.083 6.752 ( 1.513 0.000 -2.423) 2.857 6.795 ( -3.027 0.000 -0.396) 3.053 6.976 ( 4.092 0.000 0.989) 4.209 7.037 ( -2.042 0.000 1.956) 2.828 7.442 ( 2.648 0.000 -0.076) 2.649 7.508 ( -3.014 0.000 -2.905) 4.186 7.620 ( 2.003 0.000 4.025) 4.496 7.691 ( -5.959 0.000 7.261) 9.393 8.343 ( 5.162 0.000 3.292) 6.122 8.484 ( -7.085 0.000 -0.507) 7.103 8.898 ( 13.593 0.000 -6.495) 15.065 9.113 ( -7.258 0.000 -8.814) 11.418 9.310 ( 1.513 0.000 0.129) 1.518 9.335 ( -0.844 0.000 -0.638) 1.058 9.517 ( 2.045 0.000 -0.132) 2.049 9.585 ( -4.302 0.000 -1.189) 4.464 9.730 ( 3.792 0.000 -1.105) 3.949 9.794 ( -1.814 0.000 -0.496) 1.881 10.261 ( -0.324 0.000 -9.402) 9.407 10.271 ( -1.433 0.000 -7.414) 7.551 10.431 ( 0.986 0.000 -9.126) 9.179 10.464 ( -2.051 0.000 -8.063) 8.320 10.515 ( 1.614 0.000 -3.607) 3.952 10.530 ( -0.027 0.000 -4.941) 4.941 11.086 ( 5.558 0.000 11.253) 12.551 11.189 ( -3.953 0.000 10.323) 11.054 11.457 ( 5.965 0.000 13.472) 14.733 11.560 ( 7.509 0.000 2.079) 7.791 11.679 ( -17.311 0.000 18.482) 25.323 11.737 ( -9.434 0.000 0.621) 9.454 12.096 ( 6.054 0.000 -1.096) 6.152 12.191 ( -3.352 0.000 -0.798) 3.445 17.469 ( 2.498 0.000 12.983) 13.221 17.535 ( -3.905 0.000 11.678) 12.313 17.667 ( 1.581 0.000 9.419) 9.551 17.684 ( -0.216 0.000 9.768) 9.770 18.297 ( 2.998 0.000 8.802) 9.299 18.331 ( -0.498 0.000 11.013) 11.024 18.621 ( 9.042 0.000 13.585) 16.319 18.918 ( -21.846 0.000 18.300) 28.498 19.418 ( 1.271 0.000 -2.949) 3.211 19.422 ( 6.021 0.000 2.824) 6.651 19.444 ( -0.926 0.000 -4.032) 4.137 19.580 ( -9.152 0.000 1.654) 9.300 19.988 ( 7.047 0.000 -0.453) 7.061 20.099 ( -3.902 0.000 -1.828) 4.309 20.734 ( 1.781 0.000 0.479) 1.844 20.791 ( -4.543 0.000 2.848) 5.362 21.590 ( 2.434 0.000 1.531) 2.875 21.646 ( -2.638 0.000 2.493) 3.629 21.846 ( 26.054 0.000 -25.576) 36.509 22.075 ( 1.363 0.000 -2.697) 3.022 22.102 ( -1.130 0.000 -2.805) 3.024 22.187 ( -10.957 0.000 -18.949) 21.889 22.398 ( 1.579 0.000 -7.925) 8.081 22.423 ( -0.867 0.000 -8.350) 8.395 ======================= Grid point 30 (13/50) ======================= q-point: ( 0.00 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 10.335 9.525) 14.055 0.599 ( 0.000 12.531 14.612) 19.249 0.831 ( 0.000 6.993 15.310) 16.832 1.011 ( 0.000 2.264 -0.683) 2.365 1.196 ( 0.000 4.452 8.132) 9.271 1.238 ( 0.000 5.000 6.252) 8.006 1.328 ( 0.000 2.308 -0.839) 2.456 1.374 ( 0.000 6.832 -4.185) 8.012 1.654 ( 0.000 -1.675 9.349) 9.498 1.952 ( 0.000 4.762 9.316) 10.463 1.996 ( 0.000 -2.247 2.833) 3.616 2.021 ( 0.000 -0.779 3.590) 3.674 2.095 ( 0.000 -1.913 -1.424) 2.385 2.205 ( 0.000 -0.010 6.851) 6.851 2.216 ( 0.000 -0.198 -2.818) 2.825 2.257 ( 0.000 7.226 6.573) 9.768 2.333 ( 0.000 3.578 3.574) 5.057 2.605 ( 0.000 12.133 -0.545) 12.146 2.614 ( 0.000 0.648 1.647) 1.770 2.848 ( 0.000 0.631 1.041) 1.217 2.868 ( 0.000 1.253 3.073) 3.319 2.932 ( 0.000 3.513 2.497) 4.310 2.933 ( 0.000 3.481 0.771) 3.566 3.037 ( 0.000 -4.375 -2.028) 4.823 3.602 ( 0.000 5.714 -5.247) 7.758 3.706 ( 0.000 0.690 -6.069) 6.109 3.740 ( 0.000 -9.772 -6.722) 11.861 3.907 ( 0.000 -7.482 -3.224) 8.147 3.916 ( 0.000 -7.039 0.485) 7.056 3.980 ( 0.000 -6.664 -3.476) 7.516 3.998 ( 0.000 -8.198 -4.178) 9.202 4.109 ( 0.000 0.167 -4.573) 4.576 4.157 ( 0.000 -15.710 -8.793) 18.003 4.188 ( 0.000 0.479 -5.989) 6.008 4.325 ( 0.000 2.481 -5.832) 6.338 4.382 ( 0.000 -3.581 -8.579) 9.297 4.612 ( 0.000 0.028 -6.513) 6.513 4.727 ( 0.000 -1.451 -1.647) 2.196 4.798 ( 0.000 0.312 -5.200) 5.209 4.912 ( 0.000 4.452 2.696) 5.204 4.981 ( 0.000 -3.895 -1.821) 4.300 5.165 ( 0.000 0.149 6.955) 6.957 5.199 ( 0.000 0.714 0.875) 1.129 5.396 ( 0.000 3.957 4.553) 6.032 5.530 ( 0.000 -3.061 2.045) 3.682 5.534 ( 0.000 5.009 10.399) 11.542 5.730 ( 0.000 5.953 7.167) 9.317 5.852 ( 0.000 2.947 4.812) 5.643 6.067 ( 0.000 1.101 8.290) 8.363 6.089 ( 0.000 13.827 8.146) 16.048 6.501 ( 0.000 0.134 -0.018) 0.135 6.719 ( 0.000 -2.315 -3.687) 4.354 6.723 ( 0.000 -3.469 -1.121) 3.646 6.854 ( 0.000 -1.900 -3.495) 3.978 6.994 ( 0.000 -5.404 1.810) 5.699 7.004 ( 0.000 7.770 -9.052) 11.930 7.407 ( 0.000 -1.774 -0.531) 1.852 7.506 ( 0.000 -3.228 -2.844) 4.302 7.534 ( 0.000 -6.164 4.104) 7.405 7.787 ( 0.000 -2.926 3.107) 4.268 8.280 ( 0.000 -1.249 3.824) 4.023 8.486 ( 0.000 -2.495 4.337) 5.004 8.738 ( 0.000 1.421 -1.713) 2.226 9.063 ( 0.000 -7.257 -3.334) 7.986 9.320 ( 0.000 1.792 1.232) 2.175 9.389 ( 0.000 1.825 0.684) 1.949 9.599 ( 0.000 7.355 -6.103) 9.558 9.666 ( 0.000 2.461 -2.914) 3.814 9.690 ( 0.000 0.499 -0.596) 0.777 9.802 ( 0.000 0.185 0.321) 0.371 10.249 ( 0.000 -3.291 -9.327) 9.891 10.261 ( 0.000 -4.618 -5.690) 7.328 10.293 ( 0.000 -5.619 -4.552) 7.231 10.298 ( 0.000 -6.719 -6.625) 9.437 10.644 ( 0.000 6.669 -8.043) 10.449 10.681 ( 0.000 7.331 -6.834) 10.023 11.027 ( 0.000 1.095 11.962) 12.012 11.190 ( 0.000 -3.460 11.944) 12.435 11.385 ( 0.000 -0.685 5.424) 5.467 11.449 ( 0.000 -20.446 24.502) 31.912 11.521 ( 0.000 3.208 3.883) 5.037 11.888 ( 0.000 0.324 0.133) 0.351 11.986 ( 0.000 -0.742 -1.605) 1.768 12.291 ( 0.000 -2.272 -3.160) 3.892 17.604 ( 0.000 13.884 7.648) 15.851 17.676 ( 0.000 6.835 7.755) 10.338 17.754 ( 0.000 6.764 3.359) 7.552 17.928 ( 0.000 15.271 -14.512) 21.067 18.352 ( 0.000 10.260 12.392) 16.088 18.391 ( 0.000 5.803 12.512) 13.792 18.599 ( 0.000 6.038 7.136) 9.348 19.327 ( 0.000 -2.867 -0.260) 2.879 19.331 ( 0.000 -5.636 -4.954) 7.504 19.378 ( 0.000 -4.329 -4.065) 5.939 19.428 ( 0.000 3.860 3.568) 5.256 19.664 ( 0.000 -4.889 -0.363) 4.902 19.878 ( 0.000 1.215 2.841) 3.090 20.056 ( 0.000 -4.863 2.903) 5.664 20.745 ( 0.000 2.196 -0.080) 2.198 20.972 ( 0.000 -0.856 4.268) 4.353 21.161 ( 0.000 -5.162 -2.740) 5.844 21.624 ( 0.000 -2.247 1.006) 2.462 21.850 ( 0.000 8.783 -8.605) 12.296 21.958 ( 0.000 -10.626 -7.586) 13.056 22.125 ( 0.000 1.151 -3.306) 3.501 22.286 ( 0.000 -1.399 -9.711) 9.811 22.344 ( 0.000 -3.876 -4.622) 6.033 22.431 ( 0.000 3.677 -6.897) 7.816 ======================= Grid point 31 (14/50) ======================= q-point: ( 0.33 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 4.764 13.597 8.853) 16.910 0.630 ( 10.218 5.849 6.442) 13.421 0.816 ( -12.252 6.087 1.059) 13.722 0.897 ( -9.060 0.089 5.151) 10.423 1.201 ( 12.028 9.858 14.275) 21.110 1.297 ( 0.812 1.376 -0.686) 1.738 1.337 ( 1.776 3.716 0.590) 4.161 1.444 ( -1.253 7.908 3.931) 8.920 1.694 ( 4.681 -1.742 11.740) 12.759 1.841 ( -8.605 0.332 13.377) 15.909 1.942 ( -0.415 2.115 3.823) 4.389 2.034 ( -6.355 0.813 0.873) 6.466 2.117 ( 5.080 1.683 1.003) 5.445 2.158 ( -0.740 1.860 0.615) 2.095 2.236 ( 1.683 1.002 1.645) 2.558 2.272 ( -0.960 2.393 2.637) 3.688 2.325 ( 1.371 5.106 4.626) 7.025 2.433 ( -8.782 11.047 4.084) 14.692 2.703 ( 6.527 1.356 1.911) 6.935 2.822 ( -4.568 1.894 2.699) 5.634 2.880 ( 0.929 2.816 2.163) 3.670 2.896 ( -0.476 3.420 0.215) 3.460 3.096 ( 7.247 -7.079 -5.465) 11.510 3.158 ( 4.576 -7.654 -6.705) 11.157 3.637 ( 2.928 4.745 -5.542) 7.861 3.677 ( -0.590 0.381 -5.499) 5.544 3.766 ( 2.224 -8.091 -7.358) 11.161 3.850 ( -4.261 -10.258 -6.478) 12.859 3.930 ( 0.897 -7.164 -1.522) 7.378 3.961 ( -1.656 -9.616 -1.584) 9.886 4.047 ( 3.256 -6.628 -5.515) 9.216 4.108 ( -0.810 -3.426 -4.667) 5.846 4.143 ( -1.074 -3.377 -7.425) 8.227 4.170 ( -1.940 -2.519 -7.428) 8.079 4.291 ( 2.950 -2.032 -1.093) 3.746 4.404 ( -5.847 -4.461 -5.194) 9.004 4.593 ( 5.925 4.025 -8.751) 11.309 4.724 ( -5.077 1.091 -8.446) 9.915 4.855 ( 5.413 -2.469 -1.915) 6.250 4.938 ( -1.685 -1.848 -1.469) 2.900 4.957 ( 2.633 1.509 2.744) 4.092 5.067 ( -6.369 2.237 2.185) 7.096 5.262 ( 4.004 0.294 7.478) 8.488 5.352 ( -4.732 0.643 10.384) 11.430 5.521 ( 3.888 4.263 1.327) 5.920 5.590 ( -1.200 2.622 3.173) 4.287 5.790 ( 6.615 2.977 7.929) 10.747 5.891 ( 0.787 2.024 3.570) 4.179 6.007 ( -2.890 4.605 9.136) 10.632 6.050 ( -3.849 10.615 7.611) 13.617 6.529 ( 3.106 -0.647 -1.099) 3.358 6.626 ( -6.201 -2.306 -2.198) 6.971 6.791 ( 6.133 2.944 -3.628) 7.710 6.900 ( -0.763 1.774 -5.049) 5.406 6.959 ( -0.982 0.520 -0.965) 1.472 6.990 ( -1.675 -2.375 0.439) 2.939 7.423 ( 2.128 -2.313 -0.630) 3.206 7.478 ( -2.551 -3.121 -2.377) 4.680 7.557 ( 2.624 -5.635 5.499) 8.300 7.660 ( -7.868 -2.832 7.604) 11.303 8.323 ( 4.430 -1.240 3.854) 6.001 8.433 ( -5.498 -3.315 2.899) 7.044 8.850 ( 8.734 -2.504 -2.434) 9.406 9.003 ( -5.787 -6.432 -3.099) 9.190 9.349 ( 2.537 1.932 0.822) 3.293 9.392 ( -0.925 2.332 -0.092) 2.510 9.601 ( 0.534 6.055 -5.068) 7.915 9.629 ( -2.196 3.878 -3.449) 5.635 9.737 ( 4.001 0.874 -1.131) 4.248 9.803 ( -1.511 0.761 -1.091) 2.014 10.245 ( -0.202 -2.696 -8.408) 8.832 10.251 ( -0.832 -1.770 -6.480) 6.769 10.284 ( 0.796 -8.216 -6.755) 10.666 10.305 ( -0.684 -7.386 -5.912) 9.485 10.652 ( 0.748 6.756 -7.489) 10.114 10.670 ( -0.915 7.070 -6.844) 9.882 11.078 ( 4.200 -0.535 12.061) 12.782 11.158 ( -3.166 -2.939 12.137) 12.883 11.393 ( 0.901 -3.664 9.677) 10.387 11.422 ( -1.873 -12.033 18.285) 21.969 11.590 ( 6.422 2.173 2.670) 7.286 11.749 ( -8.816 0.692 0.741) 8.874 12.105 ( 7.006 -0.404 -1.526) 7.182 12.230 ( -5.266 -0.739 -2.155) 5.737 17.639 ( 3.070 13.852 6.520) 15.614 17.681 ( -0.326 8.915 7.124) 11.416 17.763 ( 1.237 7.391 2.021) 7.761 17.837 ( -6.299 13.796 -6.142) 16.363 18.386 ( 1.779 8.233 10.547) 13.498 18.402 ( 0.381 6.998 11.367) 13.354 18.679 ( 9.035 5.433 10.061) 14.573 18.974 ( -20.229 3.548 10.570) 23.098 19.367 ( 0.736 -4.271 -3.378) 5.495 19.381 ( -0.545 -3.958 -2.765) 4.859 19.477 ( 4.037 2.348 3.074) 5.592 19.581 ( -5.978 -0.794 2.169) 6.408 19.964 ( 5.664 -1.816 0.523) 5.971 20.048 ( -2.240 -4.021 -0.127) 4.605 20.762 ( 1.728 2.041 0.434) 2.709 20.824 ( -5.232 2.100 2.319) 6.096 21.430 ( 12.235 -10.438 -2.487) 16.274 21.586 ( -4.412 -5.028 0.878) 6.746 21.904 ( 4.517 -1.306 -12.220) 13.093 21.961 ( -0.645 -9.396 -9.330) 13.257 22.150 ( 2.995 3.844 -4.715) 6.781 22.237 ( -4.494 2.071 -8.868) 10.155 22.362 ( 1.666 -2.626 -4.930) 5.829 22.402 ( -2.221 0.976 -5.817) 6.302 ======================= Grid point 33 (15/50) ======================= q-point: ( 0.00 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.000 14.575 -1.666) 14.670 0.887 ( 0.000 14.666 7.608) 16.522 0.956 ( 0.000 8.881 1.561) 9.018 1.092 ( 0.000 5.348 -2.806) 6.040 1.335 ( 0.000 3.687 4.005) 5.444 1.337 ( 0.000 5.601 3.314) 6.508 1.394 ( 0.000 4.414 0.835) 4.492 1.537 ( 0.000 7.807 11.096) 13.568 1.729 ( 0.000 6.991 1.598) 7.171 1.980 ( 0.000 0.994 -0.712) 1.223 2.005 ( 0.000 -0.199 -1.051) 1.070 2.033 ( 0.000 -3.508 -2.640) 4.390 2.088 ( 0.000 8.508 8.037) 11.704 2.215 ( 0.000 1.393 0.888) 1.652 2.227 ( 0.000 2.655 8.923) 9.310 2.451 ( 0.000 7.824 2.142) 8.112 2.488 ( 0.000 13.704 4.476) 14.416 2.634 ( 0.000 1.652 2.607) 3.087 2.771 ( 0.000 5.373 7.345) 9.101 2.857 ( 0.000 0.320 -0.523) 0.613 2.900 ( 0.000 2.771 1.059) 2.966 2.974 ( 0.000 -1.760 0.674) 1.884 3.003 ( 0.000 3.332 2.413) 4.114 3.029 ( 0.000 5.426 0.009) 5.426 3.472 ( 0.000 -15.420 -3.919) 15.910 3.620 ( 0.000 -10.548 -3.517) 11.119 3.686 ( 0.000 -0.863 -2.059) 2.233 3.725 ( 0.000 -9.830 -1.423) 9.933 3.746 ( 0.000 -10.163 -1.166) 10.230 3.807 ( 0.000 -6.903 -3.943) 7.950 3.853 ( 0.000 -12.980 -3.384) 13.414 3.895 ( 0.000 0.975 -5.317) 5.405 4.075 ( 0.000 -3.159 1.857) 3.664 4.228 ( 0.000 2.331 -9.002) 9.299 4.297 ( 0.000 -5.357 -5.716) 7.834 4.354 ( 0.000 -0.087 -7.897) 7.898 4.609 ( 0.000 0.562 -4.425) 4.461 4.657 ( 0.000 -4.789 1.958) 5.174 4.784 ( 0.000 -0.442 -3.137) 3.168 4.903 ( 0.000 -3.433 4.649) 5.779 5.034 ( 0.000 6.431 -1.281) 6.557 5.219 ( 0.000 1.261 -0.821) 1.504 5.297 ( 0.000 10.318 -0.379) 10.325 5.479 ( 0.000 3.387 -1.349) 3.646 5.499 ( 0.000 0.647 -2.954) 3.024 5.669 ( 0.000 7.367 6.360) 9.733 5.822 ( 0.000 2.203 3.571) 4.196 5.932 ( 0.000 4.312 3.114) 5.319 6.094 ( 0.000 1.403 10.355) 10.450 6.355 ( 0.000 11.368 6.958) 13.329 6.487 ( 0.000 -3.341 1.321) 3.592 6.621 ( 0.000 -6.511 -2.049) 6.826 6.622 ( 0.000 -3.501 4.358) 5.590 6.788 ( 0.000 -6.024 -0.563) 6.050 6.930 ( 0.000 1.461 0.399) 1.515 7.058 ( 0.000 -1.511 -6.565) 6.737 7.341 ( 0.000 -4.644 -0.129) 4.646 7.356 ( 0.000 -9.910 3.872) 10.640 7.438 ( 0.000 -3.272 0.577) 3.322 7.692 ( 0.000 -5.844 3.037) 6.586 8.284 ( 0.000 1.150 5.031) 5.161 8.428 ( 0.000 -2.721 7.797) 8.258 8.776 ( 0.000 2.032 -1.884) 2.772 8.946 ( 0.000 -4.157 0.453) 4.182 9.348 ( 0.000 1.035 1.798) 2.075 9.414 ( 0.000 0.736 1.254) 1.454 9.704 ( 0.000 1.225 -0.022) 1.225 9.706 ( 0.000 2.374 -5.925) 6.383 9.748 ( 0.000 5.259 -2.795) 5.955 9.826 ( 0.000 1.838 -0.463) 1.896 10.141 ( 0.000 -5.233 -7.545) 9.182 10.143 ( 0.000 -5.750 -6.740) 8.859 10.193 ( 0.000 -4.151 -4.537) 6.150 10.208 ( 0.000 -5.033 -4.446) 6.716 10.756 ( 0.000 3.996 -9.945) 10.718 10.791 ( 0.000 3.840 -7.813) 8.705 11.071 ( 0.000 3.134 10.390) 10.853 11.116 ( 0.000 -1.930 15.393) 15.514 11.293 ( 0.000 0.219 7.872) 7.875 11.387 ( 0.000 0.851 2.023) 2.194 11.585 ( 0.000 2.828 3.586) 4.567 11.877 ( 0.000 -1.620 -0.009) 1.620 11.943 ( 0.000 -3.525 -1.428) 3.803 12.187 ( 0.000 -7.051 -1.703) 7.254 17.841 ( 0.000 8.938 -1.375) 9.043 17.924 ( 0.000 15.960 -4.359) 16.545 17.957 ( 0.000 12.865 -5.842) 14.130 18.169 ( 0.000 10.234 -16.969) 19.816 18.562 ( 0.000 10.721 11.031) 15.383 18.621 ( 0.000 14.724 12.472) 19.296 18.769 ( 0.000 9.786 -0.707) 9.812 19.153 ( 0.000 -11.259 -8.686) 14.220 19.231 ( 0.000 -6.392 -5.910) 8.705 19.265 ( 0.000 -6.439 -4.150) 7.661 19.499 ( 0.000 0.225 9.696) 9.699 19.581 ( 0.000 0.064 2.533) 2.534 19.906 ( 0.000 1.078 5.769) 5.869 19.956 ( 0.000 -5.400 2.428) 5.920 20.770 ( 0.000 -1.040 -0.485) 1.147 20.955 ( 0.000 -0.532 4.973) 5.001 21.003 ( 0.000 -10.707 -2.129) 10.917 21.558 ( 0.000 -4.082 1.567) 4.373 21.685 ( 0.000 -13.184 -6.903) 14.882 21.857 ( 0.000 -4.607 -2.668) 5.324 22.155 ( 0.000 1.540 -3.666) 3.977 22.288 ( 0.000 1.361 -3.527) 3.780 22.293 ( 0.000 -1.446 -3.161) 3.476 22.501 ( 0.000 2.046 -4.602) 5.037 ======================= Grid point 34 (16/50) ======================= q-point: ( 0.33 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 4.278 12.822 1.744) 13.629 0.872 ( 3.034 14.894 2.693) 15.437 0.936 ( -4.122 7.633 4.043) 9.571 1.012 ( -7.198 8.912 -2.345) 11.693 1.336 ( 0.768 2.960 -0.812) 3.164 1.352 ( -0.798 4.721 2.099) 5.229 1.447 ( 8.467 5.847 4.555) 11.253 1.588 ( -1.473 5.106 7.104) 8.872 1.749 ( 3.305 6.258 5.626) 9.041 1.871 ( -6.635 3.010 3.224) 7.968 1.983 ( -0.633 1.355 1.437) 2.074 2.012 ( -1.680 -2.141 -2.213) 3.508 2.158 ( 2.696 2.890 2.443) 4.647 2.196 ( -1.624 1.559 1.626) 2.777 2.291 ( 5.838 6.538 7.017) 11.228 2.407 ( -4.738 9.242 3.579) 10.985 2.511 ( 3.580 12.249 5.610) 13.940 2.622 ( -5.468 6.837 6.889) 11.140 2.741 ( 3.992 3.006 2.370) 5.530 2.847 ( -2.971 0.618 1.605) 3.433 2.936 ( -0.249 1.920 -0.038) 1.936 2.958 ( -1.131 1.421 -1.117) 2.132 2.998 ( 4.111 -1.574 -1.042) 4.524 3.063 ( -0.340 -0.166 0.574) 0.687 3.517 ( 4.311 -12.157 -2.855) 13.211 3.605 ( -2.880 -10.815 -1.491) 11.290 3.659 ( -0.480 -6.970 -4.009) 8.055 3.687 ( -2.523 -11.274 -2.841) 11.897 3.747 ( 0.700 -4.655 -2.243) 5.214 3.787 ( -2.873 -4.779 -2.372) 6.060 3.880 ( 5.178 -6.736 -2.722) 8.921 3.961 ( -0.387 -5.870 -4.700) 7.530 4.069 ( 2.876 -3.468 -1.902) 4.890 4.173 ( -4.972 -1.507 -7.762) 9.340 4.297 ( 1.374 0.315 -3.976) 4.219 4.344 ( -2.508 -1.472 -4.963) 5.752 4.625 ( 3.098 0.086 -5.020) 5.900 4.678 ( -0.721 -4.066 -1.858) 4.528 4.805 ( 2.523 -1.748 -0.540) 3.117 4.868 ( -3.086 -3.233 3.154) 5.470 5.072 ( 3.588 6.743 -1.781) 7.843 5.160 ( -4.595 5.125 -2.058) 7.184 5.339 ( 3.116 6.919 1.529) 7.741 5.407 ( -3.649 3.997 1.898) 5.735 5.583 ( 4.357 1.943 -2.982) 5.626 5.653 ( -2.217 3.515 1.569) 4.442 5.859 ( 3.985 2.967 5.511) 7.420 5.936 ( -1.711 2.442 3.455) 4.564 6.100 ( 2.898 3.925 9.137) 10.358 6.230 ( -8.631 6.157 6.450) 12.410 6.508 ( 2.033 -2.662 1.375) 3.620 6.560 ( -2.921 -2.607 2.254) 4.518 6.807 ( 10.595 -2.673 -2.969) 11.323 6.833 ( 4.405 -4.074 0.575) 6.028 6.894 ( -2.531 -1.198 1.371) 3.118 7.012 ( -6.163 -1.965 -5.481) 8.478 7.341 ( 0.368 -5.335 0.068) 5.348 7.357 ( -0.708 -7.532 1.460) 7.704 7.464 ( 3.781 -3.068 3.797) 6.175 7.590 ( -7.851 -3.977 5.003) 10.124 8.315 ( 2.950 0.432 5.378) 6.150 8.386 ( -3.572 -1.406 6.577) 7.615 8.824 ( 4.068 -0.266 -0.702) 4.137 8.907 ( -3.616 -3.099 0.330) 4.774 9.375 ( 2.374 0.853 1.469) 2.919 9.415 ( -0.884 0.304 0.923) 1.314 9.686 ( 0.347 2.333 -3.757) 4.437 9.713 ( -2.000 3.493 -3.922) 5.620 9.769 ( 3.731 1.953 -1.577) 4.497 9.827 ( -1.341 1.717 -1.126) 2.453 10.141 ( 0.698 -5.015 -7.389) 8.957 10.158 ( -0.016 -4.847 -7.547) 8.969 10.180 ( -0.008 -4.643 -3.684) 5.927 10.201 ( -0.995 -4.642 -4.442) 6.502 10.763 ( 0.715 3.972 -9.357) 10.190 10.781 ( -0.904 3.898 -8.299) 9.213 11.085 ( 1.178 1.648 11.758) 11.932 11.107 ( -0.832 -0.735 13.972) 14.016 11.320 ( 2.448 0.248 6.260) 6.726 11.369 ( -1.927 0.526 3.320) 3.875 11.633 ( 4.662 1.830 2.520) 5.606 11.755 ( -7.141 -0.270 0.678) 7.178 12.052 ( 6.013 -4.606 -1.428) 7.708 12.150 ( -3.561 -6.232 -1.619) 7.358 17.874 ( 2.804 9.966 -1.978) 10.540 17.927 ( -1.936 13.113 -2.840) 13.556 17.980 ( 4.499 13.771 -9.199) 17.161 18.098 ( -6.109 12.023 -14.095) 19.508 18.585 ( 1.990 11.099 10.439) 15.366 18.619 ( -0.899 12.730 10.551) 16.558 18.822 ( 5.951 7.807 0.903) 9.858 19.004 ( -11.118 -1.024 -2.243) 11.389 19.239 ( 1.434 -7.914 -5.081) 9.514 19.270 ( -1.044 -7.398 -5.675) 9.382 19.517 ( 1.648 0.480 8.738) 8.905 19.555 ( -1.968 0.331 5.325) 5.686 19.932 ( 1.975 -1.318 3.696) 4.393 19.960 ( -0.420 -4.554 1.440) 4.795 20.780 ( 1.232 -1.428 0.161) 1.893 20.832 ( -4.425 -2.286 1.665) 5.251 21.219 ( 12.404 -9.825 -1.001) 15.856 21.441 ( -9.431 -8.633 -0.787) 12.810 21.744 ( 3.964 -8.937 -4.704) 10.849 21.819 ( -3.282 -6.129 -3.470) 7.771 22.197 ( 3.418 1.175 -3.616) 5.112 22.259 ( -2.389 0.675 -3.792) 4.533 22.347 ( 4.589 0.698 -3.077) 5.569 22.449 ( -4.714 2.016 -3.948) 6.470 ======================= Grid point 36 (17/50) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 10.797 -4.702) 11.777 1.162 ( 0.000 11.480 1.248) 11.547 1.207 ( 0.000 5.562 -2.996) 6.318 1.219 ( 0.000 14.110 -1.748) 14.217 1.393 ( 0.000 2.603 -0.163) 2.608 1.401 ( 0.000 1.155 -2.323) 2.594 1.494 ( 0.000 4.811 4.056) 6.293 1.628 ( 0.000 0.878 6.234) 6.296 1.879 ( 0.000 6.962 -2.277) 7.325 1.953 ( 0.000 -2.948 -4.289) 5.205 2.022 ( 0.000 1.460 2.143) 2.593 2.034 ( 0.000 2.407 -1.379) 2.774 2.218 ( 0.000 4.687 0.159) 4.690 2.325 ( 0.000 6.788 7.115) 9.834 2.341 ( 0.000 9.891 2.710) 10.255 2.635 ( 0.000 8.467 0.113) 8.468 2.705 ( 0.000 6.639 2.593) 7.127 2.767 ( 0.000 12.298 3.274) 12.727 2.848 ( 0.000 2.669 5.340) 5.970 2.872 ( 0.000 1.134 -2.330) 2.591 2.944 ( 0.000 -1.271 2.189) 2.531 3.011 ( 0.000 6.893 3.785) 7.863 3.072 ( 0.000 2.972 4.349) 5.268 3.090 ( 0.000 -5.106 -3.328) 6.095 3.231 ( 0.000 -0.281 3.074) 3.086 3.317 ( 0.000 -15.310 -4.415) 15.934 3.484 ( 0.000 -12.566 -3.139) 12.953 3.518 ( 0.000 -10.551 1.707) 10.689 3.608 ( 0.000 -11.236 1.164) 11.296 3.647 ( 0.000 -4.230 2.898) 5.127 3.721 ( 0.000 -3.562 -3.533) 5.017 3.938 ( 0.000 0.831 -0.526) 0.984 4.011 ( 0.000 -3.358 5.527) 6.467 4.159 ( 0.000 -6.334 -0.697) 6.372 4.232 ( 0.000 -3.310 -9.351) 9.919 4.284 ( 0.000 -6.969 -1.073) 7.051 4.603 ( 0.000 0.950 0.904) 1.311 4.656 ( 0.000 3.492 -2.708) 4.419 4.789 ( 0.000 0.935 -2.498) 2.668 4.849 ( 0.000 -1.589 5.627) 5.847 5.141 ( 0.000 3.623 -7.832) 8.630 5.244 ( 0.000 0.767 -4.896) 4.955 5.500 ( 0.000 6.253 -7.869) 10.051 5.552 ( 0.000 3.552 -7.584) 8.374 5.558 ( 0.000 7.695 1.108) 7.774 5.811 ( 0.000 6.071 3.840) 7.184 5.834 ( 0.000 0.087 1.192) 1.195 5.988 ( 0.000 0.640 4.021) 4.072 6.104 ( 0.000 -1.173 7.918) 8.004 6.336 ( 0.000 -9.477 2.718) 9.859 6.503 ( 0.000 -4.186 0.021) 4.186 6.518 ( 0.000 3.437 5.580) 6.553 6.624 ( 0.000 1.703 5.492) 5.750 6.675 ( 0.000 -3.614 0.924) 3.730 7.002 ( 0.000 -1.658 0.174) 1.667 7.012 ( 0.000 5.431 1.883) 5.748 7.193 ( 0.000 -5.521 2.062) 5.894 7.232 ( 0.000 -5.633 1.887) 5.941 7.372 ( 0.000 -3.253 2.026) 3.832 7.559 ( 0.000 -7.151 2.282) 7.506 8.312 ( 0.000 1.421 6.551) 6.703 8.386 ( 0.000 -1.429 9.421) 9.529 8.813 ( 0.000 1.497 -0.875) 1.734 8.885 ( 0.000 -2.077 1.820) 2.761 9.368 ( 0.000 0.987 0.817) 1.281 9.419 ( 0.000 -0.236 0.788) 0.823 9.726 ( 0.000 0.364 -4.459) 4.474 9.739 ( 0.000 2.267 0.509) 2.323 9.840 ( 0.000 -0.003 0.703) 0.703 9.854 ( 0.000 3.064 -0.650) 3.132 10.033 ( 0.000 -5.580 -2.454) 6.096 10.044 ( 0.000 -2.106 -7.062) 7.369 10.090 ( 0.000 -5.859 -1.673) 6.094 10.175 ( 0.000 1.877 -8.409) 8.616 10.804 ( 0.000 0.859 -12.329) 12.359 10.841 ( 0.000 0.946 -10.465) 10.508 11.125 ( 0.000 2.045 11.697) 11.874 11.141 ( 0.000 3.256 9.436) 9.982 11.335 ( 0.000 2.895 1.707) 3.361 11.411 ( 0.000 1.251 -0.668) 1.418 11.636 ( 0.000 2.369 3.092) 3.896 11.825 ( 0.000 -3.246 0.365) 3.266 11.859 ( 0.000 -3.966 -0.810) 4.048 12.029 ( 0.000 -7.892 -1.210) 7.984 18.044 ( 0.000 11.123 -8.974) 14.291 18.223 ( 0.000 13.188 -13.494) 18.869 18.251 ( 0.000 15.167 -11.107) 18.799 18.387 ( 0.000 11.443 -16.474) 20.058 18.800 ( 0.000 11.316 6.101) 12.855 18.842 ( 0.000 2.336 -6.691) 7.087 18.896 ( 0.000 -13.109 -9.334) 16.093 18.960 ( 0.000 9.308 1.279) 9.396 19.108 ( 0.000 -4.663 -9.472) 10.558 19.125 ( 0.000 -7.112 -9.006) 11.476 19.444 ( 0.000 -1.423 4.334) 4.562 19.686 ( 0.000 7.583 15.728) 17.460 19.826 ( 0.000 -7.264 1.970) 7.527 19.914 ( 0.000 -0.311 9.891) 9.896 20.632 ( 0.000 -12.221 -1.327) 12.293 20.739 ( 0.000 -14.411 0.228) 14.412 20.994 ( 0.000 4.962 4.977) 7.028 21.456 ( 0.000 -6.083 1.953) 6.388 21.524 ( 0.000 -2.042 0.017) 2.042 21.753 ( 0.000 -5.090 0.507) 5.115 22.183 ( 0.000 1.175 -3.710) 3.892 22.261 ( 0.000 -1.724 -2.153) 2.758 22.331 ( 0.000 2.740 -2.175) 3.498 22.507 ( 0.000 -1.272 -2.913) 3.179 ======================= Grid point 37 (18/50) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 3.213 10.032 -4.694) 11.533 1.130 ( -3.677 9.317 -3.150) 10.500 1.160 ( -0.039 12.563 3.221) 12.969 1.198 ( -2.524 8.836 -1.418) 9.298 1.394 ( 1.357 2.648 -1.356) 3.270 1.433 ( -2.318 2.873 -0.575) 3.736 1.544 ( 7.202 3.823 2.787) 8.617 1.640 ( -1.089 0.308 3.922) 4.082 1.897 ( 1.723 6.718 -1.342) 7.064 1.955 ( -2.907 3.237 -3.172) 5.384 1.965 ( -0.080 -0.368 -2.047) 2.081 2.005 ( -2.642 0.986 0.574) 2.878 2.229 ( 0.874 4.669 2.793) 5.510 2.258 ( -2.303 5.257 4.538) 7.317 2.482 ( 8.389 10.521 2.971) 13.780 2.619 ( -4.223 11.264 1.171) 12.087 2.709 ( 2.966 3.227 2.117) 4.867 2.771 ( -0.995 10.027 4.500) 11.036 2.826 ( 0.032 4.497 5.219) 6.890 2.879 ( -2.178 2.198 0.263) 3.105 2.925 ( -1.611 -1.161 1.063) 2.253 2.950 ( -2.826 -1.096 0.549) 3.080 3.062 ( 3.855 6.471 1.979) 7.788 3.128 ( -1.696 4.086 0.001) 4.424 3.291 ( 4.281 -8.277 2.236) 9.583 3.323 ( 0.344 -14.295 -2.796) 14.570 3.431 ( -1.334 -10.908 -1.437) 11.083 3.486 ( -4.734 -8.752 1.251) 10.029 3.624 ( 1.753 -8.737 -0.803) 8.948 3.643 ( 0.340 -9.107 -1.123) 9.182 3.807 ( 5.743 -2.620 -0.072) 6.313 3.910 ( -3.722 -1.610 0.374) 4.072 4.007 ( 1.606 -2.707 2.318) 3.909 4.085 ( -5.145 -5.105 -1.260) 7.357 4.270 ( 1.983 -3.737 -5.190) 6.695 4.290 ( 0.011 -5.480 -2.186) 5.900 4.620 ( 1.503 0.689 0.487) 1.723 4.647 ( -0.941 2.019 -1.188) 2.524 4.794 ( 0.771 0.448 -1.280) 1.559 4.825 ( -1.955 -0.968 2.860) 3.597 5.181 ( 3.177 3.544 -7.198) 8.629 5.232 ( -1.485 1.933 -5.799) 6.291 5.498 ( 0.134 6.160 -6.206) 8.745 5.513 ( -1.329 6.380 -4.011) 7.653 5.628 ( 4.182 3.950 -2.409) 6.236 5.720 ( -5.058 3.414 0.108) 6.104 5.911 ( 3.909 2.236 4.165) 6.134 5.973 ( -1.950 0.760 4.394) 4.867 6.139 ( 4.244 -0.609 6.623) 7.889 6.276 ( -8.638 -2.145 3.732) 9.651 6.399 ( 3.485 -5.611 4.532) 8.011 6.508 ( -6.510 -4.182 4.023) 8.721 6.748 ( 10.951 -2.278 -0.487) 11.195 6.791 ( 6.279 0.091 0.791) 6.329 6.936 ( -4.877 4.237 2.779) 7.033 6.953 ( -5.881 -0.452 1.846) 6.181 7.224 ( 1.806 -4.614 1.490) 5.174 7.240 ( 0.210 -5.075 1.703) 5.358 7.399 ( 3.129 -3.612 2.753) 5.515 7.493 ( -5.433 -5.536 2.939) 8.294 8.330 ( 1.698 0.851 7.126) 7.375 8.367 ( -1.697 -0.567 8.551) 8.736 8.829 ( 1.504 0.519 0.012) 1.591 8.865 ( -1.787 -1.280 1.365) 2.588 9.388 ( 1.622 0.465 0.577) 1.783 9.414 ( -0.734 -0.279 0.513) 0.938 9.715 ( 0.746 0.923 -2.588) 2.848 9.755 ( -2.221 0.982 -2.582) 3.545 9.813 ( 1.921 1.750 0.801) 2.719 9.859 ( -1.414 1.197 0.684) 1.974 10.045 ( 1.158 -5.418 -3.629) 6.623 10.073 ( -1.375 -5.768 -2.022) 6.265 10.090 ( 3.543 -0.663 -6.491) 7.425 10.153 ( -2.286 0.918 -7.403) 7.802 10.812 ( 0.795 0.938 -11.833) 11.897 10.831 ( -0.910 0.980 -10.894) 10.976 11.129 ( 0.385 2.264 11.081) 11.316 11.138 ( -0.381 2.795 9.965) 10.357 11.356 ( 1.893 2.449 1.031) 3.262 11.395 ( -1.601 1.579 -0.156) 2.254 11.665 ( 2.783 1.464 2.431) 3.975 11.741 ( -4.625 -0.857 1.033) 4.815 11.939 ( 4.173 -5.920 -0.917) 7.301 12.005 ( -2.362 -7.385 -1.140) 7.837 18.087 ( 4.085 11.184 -9.900) 15.485 18.185 ( -4.898 12.230 -12.064) 17.864 18.270 ( 3.783 13.905 -12.670) 19.189 18.353 ( -3.512 13.152 -15.181) 20.391 18.808 ( 0.777 9.419 2.559) 9.791 18.827 ( -1.030 4.185 -4.480) 6.217 18.917 ( 1.781 -7.702 -6.655) 10.333 18.951 ( -1.162 3.285 -1.449) 3.774 19.099 ( -0.413 -3.633 -7.703) 8.527 19.107 ( -1.184 -6.317 -8.823) 10.916 19.502 ( 5.064 0.137 6.231) 8.031 19.614 ( -5.544 3.420 10.662) 12.494 19.870 ( 2.684 -3.546 6.213) 7.641 19.906 ( -0.965 -1.188 8.929) 9.059 20.644 ( 1.359 -11.655 -0.681) 11.754 20.690 ( -3.154 -11.608 0.413) 12.036 21.110 ( 9.541 0.455 3.303) 10.107 21.314 ( -9.961 -2.683 1.983) 10.505 21.606 ( 4.845 -5.143 0.238) 7.070 21.702 ( -4.406 -5.294 0.360) 6.897 22.216 ( 2.913 0.676 -3.807) 4.841 22.268 ( -1.413 0.017 -3.373) 3.658 22.367 ( 4.473 1.252 -1.395) 4.850 22.464 ( -4.092 -0.403 -2.259) 4.692 ======================= Grid point 39 (19/50) ======================= q-point: ( 0.00 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.000 7.632 -5.608) 9.471 1.295 ( 0.000 1.141 -2.715) 2.945 1.319 ( 0.000 4.661 -5.770) 7.417 1.389 ( 0.000 -1.844 -4.667) 5.018 1.442 ( 0.000 6.218 -0.598) 6.246 1.454 ( 0.000 3.237 -0.513) 3.278 1.566 ( 0.000 1.616 3.148) 3.539 1.598 ( 0.000 -2.715 1.012) 2.898 1.931 ( 0.000 1.405 -1.552) 2.093 1.970 ( 0.000 0.455 -0.124) 0.472 2.038 ( 0.000 0.685 3.351) 3.421 2.060 ( 0.000 -0.228 1.323) 1.342 2.356 ( 0.000 9.300 -7.569) 11.991 2.457 ( 0.000 3.291 -4.458) 5.541 2.580 ( 0.000 12.811 -3.496) 13.280 2.714 ( 0.000 0.748 -3.667) 3.743 2.801 ( 0.000 -5.312 -3.620) 6.428 2.824 ( 0.000 -8.483 -3.785) 9.289 2.886 ( 0.000 1.681 0.059) 1.682 2.930 ( 0.000 4.955 5.892) 7.698 2.968 ( 0.000 -4.146 -5.698) 7.047 2.993 ( 0.000 4.168 3.353) 5.350 3.015 ( 0.000 6.869 4.844) 8.405 3.099 ( 0.000 -3.644 3.151) 4.817 3.179 ( 0.000 -3.609 0.354) 3.626 3.302 ( 0.000 -8.132 5.239) 9.674 3.336 ( 0.000 4.420 4.834) 6.550 3.368 ( 0.000 2.592 6.309) 6.821 3.507 ( 0.000 -0.197 8.133) 8.135 3.525 ( 0.000 -7.351 7.901) 10.792 3.629 ( 0.000 1.727 1.345) 2.189 3.858 ( 0.000 -9.890 4.047) 10.686 3.965 ( 0.000 1.267 2.752) 3.030 4.078 ( 0.000 -9.064 -0.944) 9.113 4.112 ( 0.000 0.929 2.520) 2.686 4.162 ( 0.000 -3.937 1.681) 4.281 4.670 ( 0.000 3.964 -2.307) 4.587 4.709 ( 0.000 0.707 -2.215) 2.325 4.816 ( 0.000 1.332 -0.536) 1.436 4.833 ( 0.000 -0.463 1.638) 1.702 5.191 ( 0.000 2.061 -13.594) 13.749 5.235 ( 0.000 -1.721 -10.706) 10.843 5.574 ( 0.000 2.553 -5.615) 6.168 5.598 ( 0.000 0.450 -7.803) 7.816 5.756 ( 0.000 9.121 -0.164) 9.123 5.851 ( 0.000 0.544 1.078) 1.207 5.901 ( 0.000 2.723 3.232) 4.227 5.962 ( 0.000 -3.458 4.653) 5.797 6.063 ( 0.000 -0.134 4.294) 4.296 6.152 ( 0.000 -7.755 3.516) 8.515 6.462 ( 0.000 0.148 -0.160) 0.218 6.502 ( 0.000 -3.059 1.154) 3.270 6.646 ( 0.000 0.376 5.483) 5.496 6.646 ( 0.000 -0.027 3.132) 3.133 7.049 ( 0.000 4.902 2.995) 5.744 7.109 ( 0.000 2.567 4.224) 4.943 7.125 ( 0.000 -1.342 3.539) 3.785 7.134 ( 0.000 -3.750 3.030) 4.821 7.325 ( 0.000 0.116 2.142) 2.145 7.411 ( 0.000 -6.909 2.056) 7.208 8.340 ( 0.000 1.309 8.034) 8.140 8.363 ( 0.000 -1.014 9.211) 9.266 8.837 ( 0.000 0.901 0.605) 1.085 8.855 ( 0.000 -1.041 1.695) 1.989 9.388 ( 0.000 0.967 -0.095) 0.972 9.407 ( 0.000 -0.849 0.008) 0.849 9.745 ( 0.000 2.020 -2.916) 3.548 9.795 ( 0.000 2.843 -0.041) 2.844 9.815 ( 0.000 -4.063 -0.563) 4.102 9.844 ( 0.000 -0.507 0.063) 0.511 9.944 ( 0.000 -1.930 0.691) 2.049 9.979 ( 0.000 -4.200 0.890) 4.294 10.118 ( 0.000 5.874 -7.576) 9.586 10.197 ( 0.000 -1.073 -7.499) 7.575 10.810 ( 0.000 0.469 -14.145) 14.153 10.833 ( 0.000 -1.344 -13.262) 13.329 11.170 ( 0.000 1.849 9.637) 9.813 11.184 ( 0.000 0.685 9.163) 9.188 11.392 ( 0.000 2.468 -0.044) 2.469 11.424 ( 0.000 -0.394 -1.077) 1.147 11.687 ( 0.000 2.783 2.629) 3.828 11.753 ( 0.000 -3.616 1.469) 3.903 11.818 ( 0.000 0.604 -1.042) 1.205 11.886 ( 0.000 -5.687 -1.279) 5.829 18.294 ( 0.000 13.330 -13.222) 18.776 18.457 ( 0.000 9.259 -15.494) 18.050 18.520 ( 0.000 8.269 -10.222) 13.148 18.560 ( 0.000 -6.080 -17.754) 18.766 18.666 ( 0.000 2.314 -11.326) 11.560 18.758 ( 0.000 -5.625 -20.591) 21.346 18.957 ( 0.000 -3.576 -1.550) 3.898 18.988 ( 0.000 -7.311 -11.257) 13.423 19.036 ( 0.000 5.023 -10.187) 11.358 19.091 ( 0.000 1.900 0.250) 1.916 19.512 ( 0.000 7.004 3.104) 7.661 19.669 ( 0.000 -7.917 1.732) 8.105 19.843 ( 0.000 6.272 17.772) 18.846 19.902 ( 0.000 -0.784 15.454) 15.473 20.404 ( 0.000 -6.138 1.353) 6.286 20.467 ( 0.000 -10.651 2.539) 10.949 21.137 ( 0.000 8.387 4.452) 9.495 21.310 ( 0.000 -8.146 2.992) 8.678 21.557 ( 0.000 3.907 2.591) 4.688 21.651 ( 0.000 -4.968 2.117) 5.400 22.204 ( 0.000 0.988 -3.144) 3.296 22.228 ( 0.000 -1.446 -2.301) 2.718 22.394 ( 0.000 3.334 -1.962) 3.869 22.461 ( 0.000 -3.001 -2.174) 3.705 ======================= Grid point 40 (20/50) ======================= q-point: ( 0.33 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 1.809 6.767 -5.575) 8.952 1.282 ( -2.390 5.555 -4.987) 7.838 1.305 ( 0.762 1.503 -2.712) 3.193 1.339 ( -2.861 1.917 -2.632) 4.335 1.443 ( 1.235 2.732 -0.005) 2.998 1.472 ( -1.168 1.379 -0.588) 1.901 1.595 ( 2.769 0.875 0.226) 2.912 1.620 ( 0.640 -1.535 -0.299) 1.690 1.953 ( 2.151 1.539 -0.446) 2.682 1.986 ( 1.552 0.583 0.100) 1.661 2.007 ( -2.728 1.061 2.159) 3.637 2.029 ( -2.468 0.374 0.797) 2.621 2.368 ( 1.300 8.528 -6.119) 10.577 2.409 ( -2.749 7.207 -4.649) 9.006 2.666 ( 5.027 4.203 -6.060) 8.925 2.737 ( -0.895 -1.599 -3.948) 4.353 2.752 ( 1.413 0.139 -3.149) 3.454 2.838 ( -2.529 0.145 -1.835) 3.128 2.887 ( 1.512 0.181 0.080) 1.525 2.925 ( -1.304 4.059 3.257) 5.364 2.953 ( 0.446 -2.336 -0.266) 2.393 2.989 ( -1.794 4.147 3.994) 6.031 3.042 ( 2.047 0.294 2.280) 3.079 3.076 ( -1.719 -3.268 2.769) 4.615 3.209 ( 3.455 -0.246 3.488) 4.916 3.281 ( -2.652 -4.513 4.209) 6.717 3.330 ( 1.753 -2.452 3.769) 4.827 3.395 ( -2.113 3.389 6.081) 7.275 3.452 ( -0.541 -6.748 4.837) 8.320 3.488 ( -2.403 1.724 7.308) 7.883 3.715 ( 5.623 -4.436 3.350) 7.907 3.814 ( -4.025 -8.329 3.912) 10.044 3.970 ( 1.656 -0.263 2.292) 2.840 4.032 ( -3.991 -0.818 -0.237) 4.081 4.153 ( 3.305 -4.965 3.576) 6.954 4.185 ( 0.376 -3.243 1.709) 3.684 4.675 ( 0.725 2.963 -2.682) 4.062 4.698 ( -1.184 1.714 -2.221) 3.045 4.807 ( -0.199 0.348 -0.324) 0.515 4.819 ( -1.064 0.216 0.586) 1.234 5.223 ( 2.189 1.135 -12.241) 12.487 5.243 ( 0.226 -0.622 -10.922) 10.942 5.573 ( 0.031 1.758 -6.462) 6.697 5.584 ( -1.019 0.919 -7.236) 7.365 5.773 ( 1.531 7.920 -0.206) 8.070 5.813 ( -2.402 4.579 0.495) 5.194 5.934 ( 1.931 -0.311 3.922) 4.383 5.961 ( -0.586 -2.140 4.705) 5.202 6.094 ( 3.199 -1.598 3.176) 4.783 6.156 ( -1.116 -6.876 1.909) 7.223 6.348 ( -2.203 -0.431 5.324) 5.778 6.424 ( -7.647 -2.779 4.393) 9.247 6.718 ( 8.456 -0.591 0.001) 8.477 6.789 ( 3.684 -0.204 -0.457) 3.718 7.015 ( -2.461 4.227 5.413) 7.295 7.034 ( -3.366 3.329 4.553) 6.568 7.154 ( 1.575 -2.386 3.199) 4.290 7.168 ( 0.802 -1.119 3.379) 3.648 7.330 ( 1.024 -1.911 2.217) 3.101 7.375 ( -2.935 -5.409 2.232) 6.546 8.347 ( 0.597 0.721 8.434) 8.485 8.358 ( -0.474 -0.425 9.023) 9.046 8.839 ( 0.286 0.413 0.713) 0.872 8.848 ( -0.545 -0.464 1.250) 1.441 9.395 ( 0.692 0.290 -0.292) 0.805 9.407 ( -0.252 -0.327 -0.109) 0.427 9.734 ( 0.087 1.211 -1.674) 2.068 9.761 ( -2.394 -0.774 -1.334) 2.848 9.839 ( 2.503 1.230 0.533) 2.839 9.871 ( 0.018 0.415 0.149) 0.441 9.949 ( 0.889 -3.176 0.505) 3.336 9.971 ( -0.860 -3.518 0.554) 3.664 10.135 ( 1.700 3.502 -7.648) 8.582 10.176 ( -1.941 0.048 -7.521) 7.767 10.816 ( 0.534 0.060 -13.853) 13.863 10.827 ( -0.487 -0.847 -13.412) 13.448 11.172 ( 0.236 1.521 9.332) 9.458 11.179 ( -0.424 0.935 9.095) 9.153 11.401 ( 0.781 1.689 -0.270) 1.880 11.417 ( -0.678 0.251 -0.783) 1.066 11.700 ( 1.235 2.086 2.359) 3.382 11.731 ( -1.674 -0.376 1.743) 2.446 11.841 ( 1.761 -2.565 -1.052) 3.285 11.873 ( -1.239 -4.970 -1.207) 5.262 18.327 ( 3.169 11.830 -13.545) 18.261 18.413 ( -5.110 8.558 -14.223) 17.368 18.500 ( 3.157 6.162 -14.328) 15.913 18.582 ( -4.154 6.010 -15.518) 17.152 18.689 ( 5.883 -8.741 -11.579) 15.655 18.785 ( -1.270 -4.710 -16.899) 17.589 18.898 ( -0.220 -2.748 -6.922) 7.451 18.964 ( -4.490 0.844 -16.279) 16.908 19.063 ( 3.057 0.247 0.661) 3.138 19.100 ( -0.418 1.093 -2.247) 2.534 19.549 ( 3.353 3.894 2.808) 5.856 19.625 ( -3.718 -2.742 2.463) 5.236 19.864 ( 1.630 2.503 16.608) 16.875 19.893 ( -1.009 -0.119 15.824) 15.856 20.420 ( 1.413 -6.925 1.850) 7.306 20.451 ( -1.420 -9.123 2.463) 9.556 21.187 ( 4.635 5.428 3.715) 8.047 21.282 ( -3.537 -2.440 2.999) 5.240 21.541 ( 0.678 -0.588 2.509) 2.664 21.603 ( -4.174 -4.121 2.625) 6.426 22.225 ( 2.650 0.200 -3.930) 4.744 22.263 ( 0.313 -0.257 -3.066) 3.092 22.398 ( 1.417 1.534 -1.372) 2.499 22.442 ( -1.946 -1.357 -1.401) 2.755 ======================= Grid point 54 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 0.000 15.618) 15.618 0.849 ( 0.000 0.000 21.136) 21.136 1.102 ( 0.000 0.000 11.069) 11.069 1.103 ( 0.000 0.000 1.865) 1.865 1.222 ( 0.000 0.000 0.853) 0.853 1.280 ( 0.000 0.000 -0.710) 0.710 1.358 ( 0.000 0.000 22.092) 22.092 1.370 ( 0.000 0.000 10.998) 10.998 1.913 ( 0.000 0.000 11.054) 11.054 2.060 ( 0.000 0.000 -1.409) 1.409 2.069 ( 0.000 0.000 -4.260) 4.260 2.084 ( 0.000 0.000 -1.373) 1.373 2.091 ( 0.000 0.000 0.029) 0.029 2.158 ( 0.000 0.000 8.390) 8.390 2.400 ( 0.000 0.000 11.283) 11.283 2.403 ( 0.000 0.000 3.576) 3.576 2.446 ( 0.000 0.000 10.166) 10.166 2.542 ( 0.000 0.000 18.588) 18.588 2.633 ( 0.000 0.000 1.180) 1.180 2.859 ( 0.000 0.000 -1.461) 1.461 2.898 ( 0.000 0.000 0.640) 0.640 2.901 ( 0.000 0.000 2.476) 2.476 2.963 ( 0.000 0.000 2.964) 2.964 3.031 ( 0.000 0.000 -2.581) 2.581 3.398 ( 0.000 0.000 -4.668) 4.668 3.474 ( 0.000 0.000 -10.863) 10.863 3.743 ( 0.000 0.000 -3.876) 3.876 3.792 ( 0.000 0.000 -12.941) 12.941 3.863 ( 0.000 0.000 -7.738) 7.738 3.867 ( 0.000 0.000 -10.251) 10.251 3.935 ( 0.000 0.000 -11.401) 11.401 3.987 ( 0.000 0.000 -4.009) 4.009 4.050 ( 0.000 0.000 -12.083) 12.083 4.120 ( 0.000 0.000 -13.794) 13.794 4.219 ( 0.000 0.000 -6.883) 6.883 4.286 ( 0.000 0.000 2.002) 2.002 4.418 ( 0.000 0.000 -15.753) 15.753 4.632 ( 0.000 0.000 0.649) 0.649 4.709 ( 0.000 0.000 4.685) 4.685 4.933 ( 0.000 0.000 -1.356) 1.356 5.029 ( 0.000 0.000 5.019) 5.019 5.201 ( 0.000 0.000 -0.369) 0.369 5.274 ( 0.000 0.000 -5.135) 5.135 5.491 ( 0.000 0.000 11.909) 11.909 5.662 ( 0.000 0.000 2.426) 2.426 5.814 ( 0.000 0.000 7.498) 7.498 5.821 ( 0.000 0.000 14.016) 14.016 5.983 ( 0.000 0.000 7.407) 7.407 6.160 ( 0.000 0.000 11.359) 11.359 6.198 ( 0.000 0.000 6.833) 6.833 6.479 ( 0.000 0.000 0.711) 0.711 6.628 ( 0.000 0.000 -1.352) 1.352 6.639 ( 0.000 0.000 -5.358) 5.358 6.826 ( 0.000 0.000 -0.481) 0.481 6.983 ( 0.000 0.000 5.760) 5.760 7.085 ( 0.000 0.000 0.867) 0.867 7.384 ( 0.000 0.000 -8.431) 8.431 7.411 ( 0.000 0.000 -2.412) 2.412 7.593 ( 0.000 0.000 -4.811) 4.811 7.820 ( 0.000 0.000 -4.171) 4.171 8.402 ( 0.000 0.000 7.950) 7.950 8.585 ( 0.000 0.000 5.098) 5.098 8.748 ( 0.000 0.000 4.408) 4.408 9.058 ( 0.000 0.000 -1.852) 1.852 9.296 ( 0.000 0.000 -0.940) 0.940 9.309 ( 0.000 0.000 -2.600) 2.600 9.492 ( 0.000 0.000 -1.427) 1.427 9.524 ( 0.000 0.000 -9.196) 9.196 9.665 ( 0.000 0.000 -0.670) 0.670 9.772 ( 0.000 0.000 -4.409) 4.409 10.048 ( 0.000 0.000 -9.385) 9.385 10.166 ( 0.000 0.000 -7.868) 7.868 10.230 ( 0.000 0.000 -5.756) 5.756 10.324 ( 0.000 0.000 -6.028) 6.028 10.418 ( 0.000 0.000 -4.862) 4.862 10.434 ( 0.000 0.000 -2.763) 2.763 11.253 ( 0.000 0.000 9.177) 9.177 11.473 ( 0.000 0.000 10.043) 10.043 11.534 ( 0.000 0.000 1.949) 1.949 11.587 ( 0.000 0.000 8.323) 8.323 11.872 ( 0.000 0.000 -1.053) 1.053 11.947 ( 0.000 0.000 -2.520) 2.520 12.020 ( 0.000 0.000 2.207) 2.207 12.204 ( 0.000 0.000 -1.372) 1.372 17.826 ( 0.000 0.000 21.102) 21.102 17.897 ( 0.000 0.000 16.576) 16.576 17.922 ( 0.000 0.000 18.354) 18.354 17.982 ( 0.000 0.000 17.751) 17.751 18.504 ( 0.000 0.000 13.576) 13.576 18.644 ( 0.000 0.000 14.697) 14.697 18.780 ( 0.000 0.000 10.404) 10.404 19.278 ( 0.000 0.000 -5.849) 5.849 19.296 ( 0.000 0.000 -6.491) 6.491 19.327 ( 0.000 0.000 -6.151) 6.151 19.382 ( 0.000 0.000 -2.740) 2.740 19.792 ( 0.000 0.000 8.424) 8.424 19.860 ( 0.000 0.000 -4.111) 4.111 20.130 ( 0.000 0.000 3.463) 3.463 20.757 ( 0.000 0.000 3.863) 3.863 21.090 ( 0.000 0.000 7.060) 7.060 21.101 ( 0.000 0.000 -8.902) 8.902 21.611 ( 0.000 0.000 3.455) 3.455 21.744 ( 0.000 0.000 3.301) 3.301 21.861 ( 0.000 0.000 -23.625) 23.625 21.967 ( 0.000 0.000 -6.289) 6.289 22.015 ( 0.000 0.000 -6.749) 6.749 22.184 ( 0.000 0.000 -9.428) 9.428 22.206 ( 0.000 0.000 -11.072) 11.072 ======================= Grid point 55 (22/50) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -2.841 0.000 18.796) 19.009 0.842 ( -9.908 0.000 11.856) 15.451 0.955 ( 9.492 0.000 18.011) 20.360 1.152 ( -8.007 0.000 9.288) 12.263 1.284 ( 0.544 0.000 -0.117) 0.556 1.311 ( -2.795 0.000 4.650) 5.425 1.377 ( 10.884 0.000 6.993) 12.937 1.450 ( 3.817 0.000 12.611) 13.176 1.982 ( 4.383 0.000 6.398) 7.756 2.040 ( -1.894 0.000 -0.785) 2.050 2.046 ( -0.287 0.000 1.204) 1.238 2.073 ( -1.901 0.000 -0.213) 1.913 2.144 ( 5.547 0.000 -0.405) 5.561 2.175 ( 2.766 0.000 11.209) 11.545 2.294 ( -8.220 0.000 3.294) 8.855 2.295 ( -8.537 0.000 15.421) 17.626 2.448 ( 2.176 0.000 12.068) 12.263 2.511 ( -3.254 0.000 15.021) 15.369 2.729 ( 6.979 0.000 1.441) 7.127 2.846 ( 1.209 0.000 -1.727) 2.108 2.853 ( -4.722 0.000 2.239) 5.226 2.886 ( -2.141 0.000 -0.387) 2.176 3.049 ( 5.268 0.000 -3.483) 6.315 3.086 ( 2.201 0.000 -3.617) 4.234 3.412 ( 1.314 0.000 -6.758) 6.885 3.447 ( -2.044 0.000 -10.092) 10.297 3.766 ( 3.296 0.000 -4.443) 5.532 3.780 ( -0.441 0.000 -11.058) 11.067 3.796 ( -2.225 0.000 -8.779) 9.056 3.868 ( -5.533 0.000 -9.194) 10.730 3.961 ( 4.661 0.000 -9.840) 10.889 4.034 ( -2.405 0.000 -10.269) 10.547 4.056 ( 5.490 0.000 -3.980) 6.781 4.166 ( -4.702 0.000 -4.786) 6.710 4.195 ( 7.100 0.000 -15.609) 17.148 4.343 ( 4.960 0.000 0.553) 4.991 4.345 ( -6.641 0.000 -15.698) 17.045 4.474 ( -8.210 0.000 1.147) 8.290 4.864 ( 8.005 0.000 3.816) 8.868 4.966 ( 3.325 0.000 -1.885) 3.822 4.987 ( -4.225 0.000 4.731) 6.343 5.066 ( -6.697 0.000 -2.518) 7.155 5.443 ( 9.629 0.000 -1.494) 9.745 5.544 ( 4.959 0.000 11.826) 12.823 5.603 ( -5.833 0.000 1.169) 5.949 5.670 ( -7.199 0.000 11.467) 13.539 5.972 ( 8.044 0.000 9.636) 12.553 6.027 ( 4.046 0.000 8.118) 9.071 6.117 ( -4.047 0.000 10.269) 11.038 6.125 ( -6.607 0.000 7.836) 10.249 6.487 ( 1.962 0.000 -2.245) 2.981 6.561 ( -4.735 0.000 -2.885) 5.545 6.711 ( 5.080 0.000 0.030) 5.080 6.799 ( -3.120 0.000 1.822) 3.613 7.017 ( 2.782 0.000 2.829) 3.967 7.067 ( -1.844 0.000 1.144) 2.170 7.384 ( 0.184 0.000 -7.647) 7.649 7.396 ( -1.004 0.000 -4.121) 4.242 7.645 ( 4.702 0.000 -3.263) 5.723 7.755 ( -5.511 0.000 -2.573) 6.082 8.443 ( 3.770 0.000 7.222) 8.147 8.531 ( -4.390 0.000 5.393) 6.954 8.853 ( 8.224 0.000 1.964) 8.455 9.001 ( -5.625 0.000 -1.097) 5.731 9.296 ( 0.274 0.000 -1.846) 1.866 9.306 ( -0.432 0.000 -2.279) 2.320 9.499 ( 0.766 0.000 -2.747) 2.852 9.518 ( -0.814 0.000 -6.444) 6.495 9.691 ( 2.596 0.000 -1.916) 3.226 9.748 ( -2.424 0.000 -4.036) 4.708 10.067 ( 1.959 0.000 -8.529) 8.751 10.123 ( -3.319 0.000 -7.508) 8.208 10.250 ( 1.903 0.000 -5.762) 6.068 10.296 ( -2.350 0.000 -5.916) 6.365 10.425 ( 0.644 0.000 -4.676) 4.720 10.435 ( -0.198 0.000 -3.913) 3.918 11.296 ( 3.899 0.000 8.641) 9.479 11.390 ( -5.238 0.000 8.585) 10.057 11.597 ( 5.830 0.000 1.091) 5.932 11.711 ( 9.282 0.000 9.391) 13.204 11.741 ( -7.990 0.000 -0.496) 8.005 11.909 ( -9.474 0.000 6.304) 11.380 12.062 ( 6.388 0.000 -2.107) 6.726 12.165 ( -3.779 0.000 -1.633) 4.117 17.837 ( 1.083 0.000 20.536) 20.564 17.867 ( -1.841 0.000 18.970) 19.059 17.948 ( 1.509 0.000 16.818) 16.886 17.973 ( -0.901 0.000 17.204) 17.227 18.546 ( 3.350 0.000 13.436) 13.847 18.609 ( -2.751 0.000 13.947) 14.216 18.882 ( 9.377 0.000 8.573) 12.705 19.111 ( -12.046 0.000 1.298) 12.116 19.323 ( 0.437 0.000 -6.136) 6.151 19.327 ( -0.047 0.000 -6.488) 6.489 19.452 ( 6.681 0.000 -1.418) 6.830 19.623 ( -9.860 0.000 1.463) 9.968 19.994 ( 6.708 0.000 2.063) 7.019 20.096 ( -3.454 0.000 3.163) 4.683 20.781 ( 2.560 0.000 3.940) 4.699 20.872 ( -7.130 0.000 3.999) 8.175 21.450 ( 17.828 0.000 -13.403) 22.304 21.643 ( 2.896 0.000 3.385) 4.455 21.709 ( -3.146 0.000 3.272) 4.539 21.745 ( -11.022 0.000 -20.933) 23.657 21.982 ( 1.248 0.000 -6.331) 6.453 22.005 ( -0.927 0.000 -6.593) 6.658 22.195 ( 0.748 0.000 -10.352) 10.379 22.205 ( -0.171 0.000 -11.010) 11.011 ======================= Grid point 57 (23/50) ======================= q-point: ( 0.00 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 -0.261 18.788) 18.790 0.926 ( 0.000 7.079 14.046) 15.729 1.027 ( 0.000 -3.872 5.634) 6.837 1.072 ( 0.000 -1.653 7.992) 8.161 1.265 ( 0.000 2.667 -0.771) 2.777 1.308 ( 0.000 2.348 -0.074) 2.349 1.423 ( 0.000 4.197 10.255) 11.081 1.519 ( 0.000 11.575 13.178) 17.540 1.912 ( 0.000 -1.721 10.959) 11.093 1.990 ( 0.000 -3.914 -0.587) 3.958 2.042 ( 0.000 -4.332 -2.605) 5.055 2.053 ( 0.000 -2.367 1.406) 2.753 2.139 ( 0.000 7.096 2.094) 7.399 2.201 ( 0.000 4.920 8.859) 10.133 2.399 ( 0.000 0.209 10.110) 10.112 2.434 ( 0.000 2.827 5.050) 5.787 2.472 ( 0.000 2.641 9.742) 10.094 2.646 ( 0.000 0.834 1.039) 1.332 2.700 ( 0.000 11.918 9.934) 15.515 2.869 ( 0.000 0.414 0.583) 0.715 2.901 ( 0.000 -0.004 -0.389) 0.389 2.948 ( 0.000 3.858 1.134) 4.021 2.987 ( 0.000 1.877 2.715) 3.300 2.995 ( 0.000 -1.220 -1.498) 1.932 3.457 ( 0.000 3.575 -8.327) 9.061 3.551 ( 0.000 7.092 -7.138) 10.063 3.619 ( 0.000 -8.492 -4.649) 9.682 3.765 ( 0.000 -7.964 -10.203) 12.943 3.786 ( 0.000 -5.478 -9.363) 10.848 3.821 ( 0.000 -2.279 -8.284) 8.592 3.916 ( 0.000 -11.439 -10.057) 15.231 3.929 ( 0.000 -1.189 -7.968) 8.056 4.032 ( 0.000 3.381 -3.790) 5.079 4.085 ( 0.000 -4.761 -1.527) 5.000 4.177 ( 0.000 -1.527 -11.587) 11.687 4.236 ( 0.000 1.027 -5.641) 5.733 4.504 ( 0.000 2.375 -2.701) 3.597 4.669 ( 0.000 2.892 -4.581) 5.418 4.737 ( 0.000 1.010 4.350) 4.466 4.945 ( 0.000 1.487 -1.157) 1.884 4.987 ( 0.000 -2.632 3.288) 4.212 5.216 ( 0.000 0.709 0.367) 0.798 5.240 ( 0.000 -1.941 -3.230) 3.768 5.479 ( 0.000 -0.381 8.720) 8.728 5.591 ( 0.000 -5.511 2.556) 6.074 5.808 ( 0.000 0.418 13.462) 13.469 5.856 ( 0.000 2.578 4.347) 5.054 5.975 ( 0.000 0.029 6.045) 6.045 6.239 ( 0.000 2.710 6.589) 7.125 6.287 ( 0.000 9.918 7.821) 12.631 6.528 ( 0.000 3.834 2.506) 4.580 6.624 ( 0.000 -1.567 -5.050) 5.288 6.635 ( 0.000 -0.382 -3.964) 3.982 6.813 ( 0.000 -0.661 0.406) 0.775 7.001 ( 0.000 1.638 5.028) 5.288 7.024 ( 0.000 -4.555 1.563) 4.816 7.380 ( 0.000 -1.416 -3.022) 3.338 7.424 ( 0.000 1.305 -4.260) 4.456 7.534 ( 0.000 -5.845 -4.588) 7.431 7.796 ( 0.000 -2.638 -3.872) 4.685 8.399 ( 0.000 0.252 8.396) 8.400 8.598 ( 0.000 1.146 6.382) 6.484 8.762 ( 0.000 1.501 4.704) 4.938 9.036 ( 0.000 -1.752 1.332) 2.201 9.323 ( 0.000 2.086 -1.183) 2.398 9.357 ( 0.000 3.549 -3.260) 4.819 9.515 ( 0.000 2.671 -2.880) 3.928 9.547 ( 0.000 2.309 -9.259) 9.543 9.677 ( 0.000 1.160 -0.233) 1.183 9.759 ( 0.000 -0.965 -5.065) 5.156 10.051 ( 0.000 -0.085 -8.805) 8.805 10.115 ( 0.000 -4.815 -5.773) 7.517 10.174 ( 0.000 -4.005 -5.227) 6.585 10.222 ( 0.000 -5.850 -1.926) 6.159 10.464 ( 0.000 3.069 -8.149) 8.708 10.520 ( 0.000 4.555 -7.310) 8.613 11.249 ( 0.000 -0.100 8.705) 8.705 11.422 ( 0.000 -4.116 9.964) 10.780 11.514 ( 0.000 -1.610 4.938) 5.194 11.609 ( 0.000 1.685 4.711) 5.003 11.801 ( 0.000 -13.702 10.030) 16.981 11.881 ( 0.000 -0.832 -0.522) 0.982 11.940 ( 0.000 -0.920 -2.697) 2.850 12.220 ( 0.000 -1.516 -3.347) 3.674 17.860 ( 0.000 2.072 16.228) 16.360 17.879 ( 0.000 -0.073 6.956) 6.956 17.912 ( 0.000 -0.944 14.075) 14.107 17.914 ( 0.000 -4.448 11.787) 12.599 18.636 ( 0.000 10.172 13.745) 17.100 18.672 ( 0.000 2.351 11.531) 11.768 18.753 ( 0.000 -0.674 5.581) 5.621 19.198 ( 0.000 -8.183 -6.828) 10.658 19.219 ( 0.000 -7.285 -8.800) 11.425 19.269 ( 0.000 -4.685 -6.100) 7.692 19.495 ( 0.000 8.059 -1.744) 8.245 19.757 ( 0.000 -1.970 11.569) 11.735 19.881 ( 0.000 1.589 -4.512) 4.783 20.117 ( 0.000 -0.997 5.894) 5.978 20.781 ( 0.000 1.584 3.199) 3.569 21.063 ( 0.000 -3.704 -6.948) 7.874 21.097 ( 0.000 0.366 7.781) 7.790 21.655 ( 0.000 0.335 2.385) 2.409 21.690 ( 0.000 -10.641 -16.139) 19.331 21.775 ( 0.000 3.448 -0.126) 3.450 22.017 ( 0.000 1.060 -7.050) 7.130 22.082 ( 0.000 5.333 -9.285) 10.707 22.190 ( 0.000 -0.716 -8.767) 8.797 22.253 ( 0.000 5.719 -9.208) 10.840 ======================= Grid point 58 (24/50) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -1.084 5.165 15.355) 16.236 0.884 ( -3.216 4.496 14.057) 15.104 0.947 ( 2.837 1.611 11.310) 11.772 1.067 ( -4.352 -4.622 9.527) 11.448 1.289 ( 1.048 0.957 0.337) 1.458 1.315 ( -1.142 1.592 1.538) 2.491 1.478 ( 7.153 5.233 8.699) 12.419 1.569 ( 0.437 8.158 7.903) 11.367 1.940 ( 2.593 -2.427 6.944) 7.799 1.961 ( -0.433 -5.373 2.124) 5.794 2.025 ( -1.655 -3.531 -2.417) 4.588 2.030 ( -2.442 -1.623 -0.934) 3.077 2.202 ( 3.548 3.762 4.807) 7.060 2.208 ( 1.160 4.373 10.152) 11.115 2.356 ( -2.816 4.281 8.070) 9.559 2.377 ( -4.381 6.275 8.350) 11.327 2.499 ( 3.986 5.033 11.746) 13.386 2.620 ( -6.710 9.975 13.271) 17.907 2.729 ( 6.683 0.099 0.110) 6.684 2.856 ( -4.368 1.578 -0.959) 4.742 2.888 ( -0.426 1.108 0.193) 1.203 2.905 ( -1.107 1.804 -0.185) 2.124 3.008 ( 4.590 -2.486 -1.947) 5.571 3.065 ( 0.531 -0.876 -2.071) 2.311 3.473 ( 1.707 3.640 -9.718) 10.517 3.519 ( -2.526 5.068 -9.335) 10.918 3.634 ( 2.262 -6.067 -3.328) 7.280 3.711 ( -4.624 -4.778 -5.806) 8.828 3.797 ( 1.000 -6.701 -9.796) 11.911 3.818 ( -0.899 -5.140 -10.638) 11.849 3.899 ( 1.514 -6.687 -7.319) 10.029 3.939 ( -1.747 -5.204 -9.178) 10.694 4.077 ( 3.801 -0.545 -2.268) 4.460 4.105 ( 1.195 -3.959 -0.675) 4.190 4.212 ( 0.971 0.979 -12.538) 12.614 4.224 ( -0.684 0.604 -6.646) 6.709 4.478 ( 0.349 3.917 -1.385) 4.170 4.560 ( -6.308 4.794 -4.543) 9.133 4.854 ( 6.293 -1.311 2.860) 7.036 4.947 ( -2.567 -2.293 2.532) 4.273 4.981 ( 2.416 1.139 -0.880) 2.812 5.074 ( -6.373 0.835 -1.799) 6.675 5.397 ( 7.608 -2.759 2.238) 8.397 5.514 ( -2.024 -3.457 5.417) 6.737 5.571 ( 3.362 -0.407 4.929) 5.980 5.701 ( -6.933 1.467 6.908) 9.897 5.956 ( 5.430 -0.145 7.883) 9.573 6.002 ( 1.360 -0.808 6.174) 6.373 6.196 ( -2.224 4.733 7.299) 8.979 6.232 ( -4.529 7.602 7.355) 11.507 6.511 ( 1.044 2.049 -1.470) 2.729 6.572 ( -4.353 0.616 -2.766) 5.194 6.732 ( 6.863 1.698 -0.245) 7.074 6.825 ( -1.418 1.698 0.011) 2.213 6.998 ( 0.557 -1.503 3.382) 3.743 7.018 ( -0.783 -3.391 1.860) 3.946 7.381 ( 0.417 -1.077 -3.596) 3.777 7.403 ( -1.588 0.262 -4.347) 4.636 7.594 ( 5.459 -4.692 -2.967) 7.785 7.721 ( -6.338 -3.218 -2.501) 7.535 8.439 ( 3.706 0.109 7.817) 8.652 8.530 ( -4.961 0.347 6.664) 8.315 8.858 ( 7.081 0.616 3.549) 7.944 8.985 ( -4.903 -1.120 1.935) 5.389 9.334 ( 1.031 2.772 -2.200) 3.686 9.354 ( -0.580 3.537 -3.230) 4.825 9.519 ( 0.587 2.207 -4.223) 4.801 9.537 ( -0.960 2.133 -6.622) 7.023 9.701 ( 2.174 0.942 -1.723) 2.929 9.744 ( -1.644 -0.244 -4.459) 4.759 10.066 ( 1.694 -0.575 -8.324) 8.514 10.111 ( -1.801 -1.382 -7.478) 7.815 10.165 ( 0.873 -6.078 -3.098) 6.878 10.202 ( -1.905 -6.001 -2.633) 6.825 10.479 ( 1.335 3.374 -7.959) 8.747 10.507 ( -1.209 4.086 -7.576) 8.692 11.287 ( 3.421 -0.615 8.274) 8.974 11.365 ( -4.055 -2.066 8.393) 9.548 11.586 ( 5.854 -2.772 4.842) 8.087 11.665 ( 4.919 -1.620 6.253) 8.119 11.721 ( -6.946 -6.058 5.027) 10.499 11.775 ( -5.655 -4.986 5.410) 9.279 12.060 ( 6.732 -0.907 -2.666) 7.298 12.174 ( -4.377 -1.175 -2.977) 5.422 17.859 ( 0.142 1.216 13.731) 13.785 17.869 ( -0.741 0.113 9.517) 9.546 17.916 ( 0.338 -1.516 13.375) 13.465 17.919 ( 0.178 -3.100 12.743) 13.116 18.649 ( 0.922 7.706 12.833) 14.998 18.665 ( -0.596 4.372 11.800) 12.598 18.843 ( 8.467 -2.185 3.803) 9.536 19.047 ( -10.621 -5.683 -2.286) 12.261 19.255 ( 0.950 -6.578 -7.243) 9.830 19.268 ( -0.338 -5.309 -6.744) 8.589 19.540 ( 4.389 6.443 -0.252) 7.800 19.654 ( -6.551 2.315 3.676) 7.861 19.983 ( 6.159 -0.675 2.349) 6.626 20.081 ( -3.528 -1.092 5.038) 6.246 20.804 ( 2.502 1.515 3.222) 4.351 20.891 ( -6.603 0.992 2.935) 7.294 21.342 ( 12.940 -6.838 -5.032) 15.477 21.561 ( -8.504 -8.690 -7.014) 14.037 21.719 ( 2.539 0.410 -4.447) 5.137 21.766 ( -1.530 0.967 -3.084) 3.576 22.033 ( 1.449 2.962 -7.115) 7.841 22.065 ( -1.511 5.129 -8.293) 9.867 22.204 ( 1.302 0.634 -8.865) 8.982 22.235 ( -1.522 3.807 -9.038) 9.924 ======================= Grid point 60 (25/50) ======================= q-point: ( 0.00 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 2.800 7.176) 7.703 1.063 ( 0.000 2.000 5.235) 5.604 1.063 ( 0.000 7.623 8.378) 11.327 1.104 ( 0.000 8.205 6.904) 10.723 1.312 ( 0.000 1.894 -2.362) 3.028 1.361 ( 0.000 2.482 1.150) 2.736 1.508 ( 0.000 4.055 7.240) 8.299 1.687 ( 0.000 3.644 2.436) 4.383 1.850 ( 0.000 -2.389 5.240) 5.759 1.943 ( 0.000 -4.638 -3.693) 5.929 1.978 ( 0.000 2.289 0.315) 2.310 2.018 ( 0.000 -0.691 2.435) 2.531 2.254 ( 0.000 3.016 7.072) 7.688 2.319 ( 0.000 3.846 6.127) 7.234 2.426 ( 0.000 2.197 8.572) 8.849 2.540 ( 0.000 3.951 5.973) 7.162 2.598 ( 0.000 13.953 6.691) 15.474 2.664 ( 0.000 1.217 0.335) 1.262 2.868 ( 0.000 0.295 2.135) 2.155 2.871 ( 0.000 -1.154 -3.816) 3.987 2.934 ( 0.000 7.457 2.688) 7.927 2.999 ( 0.000 1.235 1.801) 2.184 3.040 ( 0.000 4.794 5.745) 7.482 3.053 ( 0.000 5.570 1.464) 5.759 3.435 ( 0.000 -8.322 1.605) 8.476 3.440 ( 0.000 -9.842 -13.125) 16.405 3.614 ( 0.000 0.878 -3.348) 3.461 3.653 ( 0.000 -11.855 -7.480) 14.017 3.683 ( 0.000 -3.056 -5.504) 6.295 3.741 ( 0.000 -5.679 -0.750) 5.729 3.755 ( 0.000 7.762 -5.089) 9.282 3.795 ( 0.000 -8.992 -1.409) 9.102 4.086 ( 0.000 2.531 -0.610) 2.603 4.096 ( 0.000 2.162 -2.826) 3.558 4.170 ( 0.000 -0.571 -6.651) 6.675 4.250 ( 0.000 0.391 -3.914) 3.933 4.527 ( 0.000 1.454 -1.870) 2.369 4.692 ( 0.000 -0.314 -4.419) 4.430 4.709 ( 0.000 -3.189 3.946) 5.074 4.948 ( 0.000 -1.863 1.252) 2.244 4.987 ( 0.000 1.220 -3.800) 3.991 5.210 ( 0.000 -1.509 -0.160) 1.517 5.234 ( 0.000 1.236 -7.812) 7.909 5.487 ( 0.000 -3.978 -0.216) 3.984 5.509 ( 0.000 4.156 7.197) 8.310 5.855 ( 0.000 3.652 10.169) 10.805 5.871 ( 0.000 -0.870 1.411) 1.658 6.012 ( 0.000 3.421 4.037) 5.291 6.266 ( 0.000 -0.611 4.341) 4.383 6.455 ( 0.000 2.432 -0.441) 2.471 6.568 ( 0.000 -3.820 -3.517) 5.192 6.588 ( 0.000 2.926 9.275) 9.726 6.633 ( 0.000 1.908 -3.983) 4.416 6.789 ( 0.000 -2.722 2.721) 3.849 6.986 ( 0.000 2.689 4.751) 5.459 7.034 ( 0.000 1.322 4.632) 4.817 7.331 ( 0.000 -3.156 -1.099) 3.342 7.371 ( 0.000 -9.229 -2.836) 9.655 7.436 ( 0.000 -0.353 -1.104) 1.159 7.713 ( 0.000 -5.165 -2.040) 5.554 8.426 ( 0.000 2.272 8.601) 8.896 8.624 ( 0.000 1.210 9.960) 10.033 8.807 ( 0.000 2.685 5.318) 5.957 8.999 ( 0.000 -1.699 5.000) 5.281 9.357 ( 0.000 0.988 -1.230) 1.577 9.408 ( 0.000 1.160 -2.131) 2.426 9.599 ( 0.000 4.320 -3.882) 5.808 9.624 ( 0.000 5.378 -9.194) 10.651 9.709 ( 0.000 1.962 0.407) 2.004 9.758 ( 0.000 1.771 -7.290) 7.503 9.999 ( 0.000 -5.767 -2.594) 6.323 10.024 ( 0.000 -2.916 -5.248) 6.004 10.091 ( 0.000 -3.862 -5.973) 7.113 10.127 ( 0.000 -3.736 -1.788) 4.141 10.506 ( 0.000 0.648 -12.460) 12.477 10.580 ( 0.000 1.216 -10.685) 10.754 11.265 ( 0.000 1.841 7.339) 7.567 11.349 ( 0.000 -2.334 8.549) 8.862 11.480 ( 0.000 -1.604 5.882) 6.097 11.563 ( 0.000 -8.426 13.773) 16.146 11.642 ( 0.000 1.418 1.730) 2.237 11.858 ( 0.000 -1.914 -1.959) 2.739 11.902 ( 0.000 -2.748 -2.336) 3.607 12.136 ( 0.000 -6.140 -2.975) 6.822 17.834 ( 0.000 -2.178 2.165) 3.071 17.867 ( 0.000 1.307 -2.357) 2.695 17.935 ( 0.000 3.375 3.328) 4.739 17.958 ( 0.000 5.619 0.631) 5.654 18.696 ( 0.000 -2.239 -3.177) 3.887 18.699 ( 0.000 -2.381 -3.451) 4.193 18.897 ( 0.000 9.122 8.317) 12.344 18.988 ( 0.000 -10.331 -6.221) 12.059 19.038 ( 0.000 -7.508 -9.807) 12.351 19.159 ( 0.000 -5.410 -2.099) 5.802 19.549 ( 0.000 -2.871 -2.213) 3.625 19.825 ( 0.000 8.492 15.767) 17.908 19.889 ( 0.000 -1.745 -5.553) 5.820 20.109 ( 0.000 0.682 10.064) 10.087 20.772 ( 0.000 -4.151 -0.426) 4.173 20.944 ( 0.000 -8.080 -3.834) 8.944 21.096 ( 0.000 0.168 8.581) 8.583 21.533 ( 0.000 -3.197 -5.423) 6.295 21.616 ( 0.000 -3.483 4.047) 5.339 21.806 ( 0.000 -0.703 -1.395) 1.562 22.041 ( 0.000 1.269 -7.193) 7.304 22.174 ( 0.000 3.841 -7.361) 8.303 22.190 ( 0.000 0.257 -6.350) 6.355 22.364 ( 0.000 4.084 -8.130) 9.098 ======================= Grid point 61 (26/50) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 4.447 2.595 5.876) 7.812 1.001 ( -5.062 2.895 4.463) 7.343 1.060 ( 0.512 8.712 9.562) 12.946 1.089 ( -1.545 7.938 8.352) 11.625 1.323 ( 1.645 2.247 0.167) 2.790 1.365 ( -1.710 3.114 1.039) 3.702 1.553 ( 6.093 2.540 5.212) 8.411 1.683 ( -4.107 2.299 2.797) 5.475 1.882 ( 2.780 -1.733 3.523) 4.810 1.899 ( -0.761 -1.430 0.278) 1.644 1.952 ( 0.240 -2.478 -2.045) 3.222 2.016 ( -3.581 0.350 1.499) 3.897 2.265 ( 1.317 2.249 6.409) 6.919 2.295 ( -1.609 2.650 5.600) 6.401 2.456 ( 2.357 5.746 7.980) 10.112 2.512 ( -2.714 5.794 5.715) 8.578 2.671 ( 5.916 8.811 5.969) 12.176 2.710 ( 4.060 1.288 1.923) 4.673 2.848 ( -2.704 6.357 3.724) 7.848 2.891 ( -0.408 1.081 2.568) 2.816 2.917 ( -3.439 4.149 1.478) 5.588 2.953 ( -3.244 3.479 2.645) 5.443 2.986 ( 3.197 2.418 1.475) 4.271 3.066 ( -2.559 1.042 -0.377) 2.788 3.435 ( 3.717 -6.942 -9.493) 12.333 3.517 ( 2.539 -4.452 -4.890) 7.084 3.558 ( -4.008 -10.996 -5.075) 12.757 3.601 ( -2.846 -5.645 -4.211) 7.596 3.698 ( -1.297 -1.380 -1.955) 2.722 3.705 ( -2.280 0.914 -2.818) 3.738 3.764 ( 4.101 -3.736 -5.373) 7.723 3.827 ( -0.623 -3.802 -5.306) 6.557 4.066 ( 1.096 0.702 0.817) 1.536 4.103 ( -0.812 0.635 -0.726) 1.261 4.224 ( 2.533 -0.560 -4.555) 5.242 4.248 ( -0.319 0.824 -4.467) 4.553 4.533 ( 1.976 2.528 -2.444) 4.034 4.611 ( -4.722 0.869 -3.225) 5.784 4.801 ( 5.159 -3.512 1.115) 6.340 4.897 ( -4.321 -2.783 0.947) 5.226 5.021 ( 3.179 1.692 -3.515) 5.032 5.104 ( -5.027 1.676 -3.462) 6.330 5.355 ( 5.987 -1.881 -2.118) 6.624 5.448 ( -3.199 -2.816 0.321) 4.274 5.586 ( 6.193 2.580 5.054) 8.400 5.728 ( -7.391 1.576 5.069) 9.100 5.968 ( 4.371 1.333 5.626) 7.248 6.018 ( -0.322 2.280 4.468) 5.027 6.258 ( 0.860 0.864 4.041) 4.221 6.345 ( -7.106 2.262 2.463) 7.854 6.540 ( 1.204 -0.871 0.096) 1.490 6.586 ( -3.013 1.106 -1.274) 3.453 6.755 ( 7.989 0.327 0.669) 8.023 6.828 ( 1.215 -1.406 0.669) 1.975 6.972 ( -0.422 1.427 5.523) 5.720 7.003 ( -2.787 1.078 4.561) 5.453 7.333 ( 0.604 -3.688 -1.162) 3.913 7.356 ( -1.424 -5.234 -1.565) 5.645 7.501 ( 5.994 -3.169 -1.143) 6.876 7.638 ( -6.619 -4.559 -1.295) 8.141 8.462 ( 3.525 2.144 8.632) 9.567 8.553 ( -5.155 1.807 8.997) 10.526 8.877 ( 5.085 1.125 5.974) 7.925 8.966 ( -3.326 -0.788 5.515) 6.488 9.375 ( 1.560 0.965 -1.784) 2.558 9.403 ( -0.803 0.932 -2.333) 2.637 9.593 ( 0.238 4.584 -5.356) 7.054 9.613 ( -1.202 5.058 -6.425) 8.264 9.727 ( 1.323 1.579 -1.870) 2.782 9.749 ( -0.826 1.325 -6.021) 6.220 10.005 ( 1.606 -4.706 -4.955) 7.020 10.049 ( -1.059 -5.213 -2.976) 6.096 10.076 ( 1.049 -1.825 -5.633) 6.014 10.114 ( -1.450 -3.097 -2.378) 4.165 10.524 ( 1.657 0.707 -11.980) 12.115 10.561 ( -1.724 1.016 -11.106) 11.285 11.287 ( 1.977 0.913 7.203) 7.525 11.328 ( -1.838 -1.034 7.654) 7.939 11.504 ( 2.048 -3.666 8.304) 9.305 11.544 ( -1.685 -6.941 12.098) 14.049 11.671 ( 2.854 0.817 1.015) 3.137 11.754 ( -5.403 -0.526 -0.837) 5.493 12.008 ( 5.723 -4.078 -2.697) 7.527 12.102 ( -3.394 -5.510 -2.898) 7.090 17.839 ( 0.573 -1.182 0.435) 1.384 17.856 ( -0.988 0.417 -2.044) 2.308 17.944 ( 0.928 4.014 3.756) 5.575 17.959 ( -0.250 5.242 2.459) 5.796 18.685 ( 0.024 -4.133 -5.000) 6.487 18.698 ( -0.796 -4.542 -4.747) 6.617 18.916 ( 2.077 6.610 5.813) 9.045 18.968 ( -2.429 1.741 2.629) 3.981 19.063 ( 2.694 -11.647 -10.726) 16.061 19.124 ( -2.949 -7.553 -4.628) 9.336 19.605 ( 4.970 -0.749 -0.369) 5.040 19.720 ( -6.249 3.040 4.174) 8.107 19.988 ( 5.536 1.771 5.566) 8.048 20.077 ( -3.178 1.230 9.029) 9.651 20.792 ( 2.150 -4.167 -0.050) 4.690 20.861 ( -4.776 -4.850 -0.033) 6.807 21.228 ( 9.500 -3.436 2.915) 10.514 21.416 ( -8.686 -4.146 -0.845) 9.662 21.683 ( 4.085 -2.559 0.199) 4.824 21.762 ( -3.650 -1.465 -1.068) 4.075 22.081 ( 3.130 1.472 -7.393) 8.162 22.139 ( -2.401 2.052 -7.575) 8.207 22.245 ( 3.996 2.825 -6.542) 8.169 22.326 ( -3.524 3.951 -7.509) 9.188 ======================= Grid point 63 (27/50) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.000 6.690 -1.306) 6.816 1.119 ( 0.000 3.591 -2.029) 4.124 1.232 ( 0.000 2.768 1.219) 3.024 1.245 ( 0.000 6.824 0.740) 6.864 1.353 ( 0.000 3.587 0.533) 3.626 1.413 ( 0.000 3.196 3.467) 4.715 1.584 ( 0.000 2.861 3.249) 4.329 1.671 ( 0.000 -3.846 -0.991) 3.972 1.871 ( 0.000 4.325 1.332) 4.525 1.885 ( 0.000 -0.253 -1.195) 1.222 2.032 ( 0.000 2.056 1.438) 2.509 2.058 ( 0.000 4.529 1.556) 4.788 2.257 ( 0.000 -2.464 2.986) 3.871 2.387 ( 0.000 4.454 0.815) 4.528 2.446 ( 0.000 -1.554 3.288) 3.637 2.620 ( 0.000 3.009 -0.570) 3.062 2.702 ( 0.000 2.151 -2.193) 3.071 2.792 ( 0.000 1.760 -4.447) 4.783 2.818 ( 0.000 -3.143 -7.557) 8.185 2.910 ( 0.000 4.318 4.666) 6.357 3.017 ( 0.000 0.283 2.828) 2.842 3.039 ( 0.000 2.925 5.562) 6.284 3.114 ( 0.000 -7.206 -2.881) 7.761 3.227 ( 0.000 9.770 10.788) 14.554 3.232 ( 0.000 0.688 0.055) 0.690 3.361 ( 0.000 4.043 9.481) 10.307 3.418 ( 0.000 -8.927 -2.917) 9.391 3.598 ( 0.000 -7.112 4.717) 8.534 3.643 ( 0.000 -4.743 2.018) 5.154 3.664 ( 0.000 -0.272 -0.264) 0.379 3.690 ( 0.000 3.232 1.215) 3.453 3.904 ( 0.000 5.804 -2.498) 6.319 4.092 ( 0.000 -3.168 0.325) 3.184 4.105 ( 0.000 -1.326 -2.001) 2.401 4.160 ( 0.000 0.614 1.653) 1.763 4.244 ( 0.000 -1.457 -3.056) 3.386 4.597 ( 0.000 4.904 -2.293) 5.414 4.641 ( 0.000 -2.734 3.420) 4.378 4.700 ( 0.000 1.948 -5.228) 5.580 4.894 ( 0.000 -3.231 -0.602) 3.287 4.946 ( 0.000 -4.564 -9.532) 10.568 5.146 ( 0.000 -4.883 -3.947) 6.279 5.294 ( 0.000 4.228 -10.978) 11.764 5.433 ( 0.000 -1.654 -5.450) 5.696 5.642 ( 0.000 8.002 6.807) 10.506 5.867 ( 0.000 1.299 2.741) 3.033 5.935 ( 0.000 3.872 7.225) 8.197 6.082 ( 0.000 2.537 4.554) 5.213 6.205 ( 0.000 -4.997 1.690) 5.275 6.371 ( 0.000 -7.034 -0.377) 7.044 6.483 ( 0.000 -3.976 -3.168) 5.084 6.615 ( 0.000 -3.269 -0.214) 3.276 6.712 ( 0.000 4.479 4.864) 6.612 6.740 ( 0.000 -0.967 6.514) 6.585 7.070 ( 0.000 2.860 7.041) 7.600 7.102 ( 0.000 7.208 6.004) 9.381 7.218 ( 0.000 -4.528 -0.322) 4.539 7.259 ( 0.000 -3.716 0.398) 3.737 7.411 ( 0.000 -1.954 1.295) 2.344 7.596 ( 0.000 -6.226 0.540) 6.249 8.484 ( 0.000 3.358 9.625) 10.194 8.640 ( 0.000 0.087 13.584) 13.584 8.863 ( 0.000 2.667 6.134) 6.688 8.968 ( 0.000 -1.386 6.483) 6.630 9.366 ( 0.000 0.093 -1.408) 1.412 9.407 ( 0.000 -0.990 -2.250) 2.458 9.653 ( 0.000 1.659 -2.100) 2.677 9.735 ( 0.000 3.272 -2.898) 4.371 9.781 ( 0.000 6.708 -5.733) 8.825 9.830 ( 0.000 3.384 -4.846) 5.911 9.910 ( 0.000 -2.553 -4.343) 5.038 9.935 ( 0.000 -5.409 -1.763) 5.689 10.041 ( 0.000 -0.249 -5.129) 5.135 10.054 ( 0.000 -3.590 -1.589) 3.926 10.485 ( 0.000 -2.468 -16.551) 16.734 10.568 ( 0.000 -2.423 -13.913) 14.123 11.320 ( 0.000 3.281 5.814) 6.676 11.337 ( 0.000 0.974 6.391) 6.465 11.451 ( 0.000 -1.201 5.222) 5.359 11.455 ( 0.000 -2.782 10.295) 10.664 11.667 ( 0.000 1.185 -0.410) 1.254 11.806 ( 0.000 -2.926 -2.404) 3.787 11.838 ( 0.000 -3.081 -1.140) 3.285 11.994 ( 0.000 -7.339 -2.127) 7.642 17.843 ( 0.000 3.232 -8.026) 8.652 17.932 ( 0.000 5.134 -12.880) 13.866 18.061 ( 0.000 8.949 -6.511) 11.067 18.099 ( 0.000 8.172 -8.528) 11.811 18.520 ( 0.000 -12.775 -18.337) 22.348 18.557 ( 0.000 -11.264 -15.013) 18.769 18.807 ( 0.000 -9.591 -13.172) 16.294 18.831 ( 0.000 -7.947 -14.688) 16.700 19.112 ( 0.000 1.623 9.027) 9.171 19.129 ( 0.000 7.135 7.563) 10.398 19.497 ( 0.000 -0.448 0.675) 0.810 19.806 ( 0.000 -5.932 -3.723) 7.003 20.008 ( 0.000 8.758 14.151) 16.642 20.142 ( 0.000 2.078 11.051) 11.244 20.605 ( 0.000 -10.193 -1.256) 10.270 20.747 ( 0.000 -10.726 0.092) 10.726 21.148 ( 0.000 4.884 9.532) 10.710 21.524 ( 0.000 -5.366 4.636) 7.091 21.549 ( 0.000 3.409 2.825) 4.427 21.773 ( 0.000 -2.282 1.817) 2.917 22.068 ( 0.000 1.439 -7.175) 7.317 22.181 ( 0.000 -1.298 -5.620) 5.768 22.246 ( 0.000 3.418 -6.099) 6.992 22.403 ( 0.000 -0.074 -6.998) 6.998 ======================= Grid point 64 (28/50) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 3.682 5.939 -1.366) 7.120 1.071 ( -4.089 4.475 -1.589) 6.267 1.223 ( -0.194 4.259 1.357) 4.474 1.232 ( -0.896 5.155 1.492) 5.441 1.385 ( 2.707 4.164 1.981) 5.347 1.431 ( -0.835 3.194 2.078) 3.901 1.591 ( 3.021 1.025 1.456) 3.507 1.664 ( -2.173 -3.134 -0.673) 3.872 1.881 ( 1.179 2.213 -0.083) 2.509 1.917 ( 0.265 3.010 0.445) 3.055 1.964 ( -0.139 3.588 1.948) 4.085 2.043 ( -3.842 2.007 2.448) 4.978 2.276 ( 1.952 -1.226 1.878) 2.973 2.325 ( -3.004 0.660 1.540) 3.439 2.537 ( 4.888 1.518 0.432) 5.137 2.625 ( -3.633 4.142 -0.413) 5.525 2.690 ( 4.708 0.336 -2.546) 5.363 2.788 ( -2.481 0.518 -3.632) 4.429 2.851 ( 3.392 -3.213 -5.312) 7.074 2.938 ( -2.574 -0.549 2.997) 3.989 2.949 ( -0.029 1.584 1.254) 2.020 3.005 ( -3.469 4.288 5.021) 7.459 3.153 ( 2.870 3.547 4.524) 6.425 3.191 ( -1.210 4.384 6.399) 7.850 3.277 ( 2.981 0.993 1.413) 3.445 3.350 ( -3.706 -4.516 -0.010) 5.842 3.445 ( 4.487 -0.783 5.980) 7.517 3.545 ( -5.455 -3.956 4.009) 7.841 3.605 ( 0.346 -3.929 0.020) 3.945 3.636 ( -1.687 -3.395 1.816) 4.204 3.791 ( 5.218 2.539 -1.572) 6.012 3.871 ( -2.701 3.441 -3.087) 5.354 4.081 ( -0.925 0.025 2.824) 2.972 4.090 ( -1.007 -1.681 2.422) 3.116 4.196 ( 3.245 -1.586 -2.219) 4.239 4.244 ( -0.928 -1.205 -2.497) 2.924 4.599 ( 0.647 3.225 -1.696) 3.701 4.624 ( -1.502 0.387 -0.696) 1.700 4.744 ( 4.036 -0.695 -2.516) 4.806 4.836 ( -4.477 -2.767 -1.491) 5.470 5.009 ( 4.740 -2.738 -7.968) 9.667 5.101 ( -3.957 -2.739 -6.063) 7.741 5.337 ( 3.458 0.802 -8.459) 9.174 5.404 ( -2.769 -1.364 -6.199) 6.925 5.685 ( 3.932 6.544 6.321) 9.912 5.782 ( -5.412 3.906 5.200) 8.461 6.010 ( 4.295 2.455 5.350) 7.287 6.071 ( -1.595 2.256 4.949) 5.668 6.223 ( 2.637 -4.121 1.019) 4.997 6.315 ( -5.447 -4.544 -0.346) 7.102 6.479 ( 2.270 -4.077 0.372) 4.681 6.559 ( -4.851 -4.108 -0.861) 6.415 6.769 ( 4.901 0.969 4.158) 6.500 6.801 ( 2.213 -0.607 2.141) 3.139 7.049 ( -1.129 4.558 7.852) 9.149 7.065 ( -2.534 5.304 7.266) 9.346 7.245 ( 1.637 -3.124 0.040) 3.527 7.262 ( -0.109 -3.553 0.089) 3.556 7.446 ( 3.655 -2.941 1.214) 4.846 7.540 ( -4.852 -5.104 0.859) 7.095 8.516 ( 3.038 2.951 10.140) 10.989 8.591 ( -3.938 1.563 11.804) 12.542 8.899 ( 2.799 0.905 7.151) 7.732 8.949 ( -1.909 -0.894 7.039) 7.348 9.380 ( 1.168 -0.245 -1.691) 2.069 9.401 ( -0.726 -0.732 -2.057) 2.301 9.662 ( 1.265 2.004 -2.174) 3.216 9.705 ( -2.564 2.671 -2.860) 4.678 9.786 ( 0.957 5.032 -4.864) 7.063 9.813 ( -1.399 4.115 -6.428) 7.759 9.932 ( 2.009 -2.204 -4.085) 5.058 9.958 ( 0.401 -3.694 -2.281) 4.360 10.033 ( 0.178 -2.067 -3.401) 3.984 10.050 ( -0.725 -2.528 -2.676) 3.752 10.505 ( 1.827 -2.405 -15.869) 16.154 10.546 ( -1.937 -2.390 -14.543) 14.865 11.326 ( 0.473 2.650 5.929) 6.512 11.334 ( -0.294 1.492 6.247) 6.429 11.449 ( 0.081 -1.959 7.392) 7.648 11.454 ( -0.222 -2.259 8.022) 8.337 11.686 ( 1.864 0.753 -0.659) 2.115 11.739 ( -3.465 -0.739 -1.354) 3.792 11.909 ( 3.856 -5.207 -1.912) 6.756 11.971 ( -2.232 -6.778 -2.081) 7.433 17.863 ( 1.929 3.737 -9.146) 10.066 17.909 ( -2.237 4.822 -11.676) 12.829 18.066 ( 1.551 7.590 -6.847) 10.339 18.103 ( -1.034 8.833 -7.481) 11.622 18.509 ( 0.824 -11.386 -17.730) 21.087 18.550 ( -1.930 -9.126 -16.112) 18.617 18.810 ( 1.312 -11.741 -13.468) 17.915 18.839 ( -0.604 -10.876 -15.008) 18.544 19.103 ( 0.087 5.139 9.346) 10.666 19.120 ( -1.046 6.366 7.897) 10.197 19.569 ( 6.380 -1.500 0.165) 6.556 19.713 ( -7.228 -3.176 -0.993) 7.957 20.067 ( 3.916 5.415 11.690) 13.465 20.126 ( -1.772 3.012 11.111) 11.648 20.633 ( 2.756 -9.691 -0.564) 10.091 20.702 ( -3.650 -9.682 0.295) 10.352 21.227 ( 7.048 2.773 7.799) 10.871 21.390 ( -8.479 0.339 5.444) 10.082 21.633 ( 4.420 -2.034 2.662) 5.546 21.723 ( -4.279 -2.215 1.999) 5.217 22.102 ( 3.049 0.763 -6.946) 7.624 22.162 ( -2.343 0.446 -6.601) 7.018 22.294 ( 4.222 1.904 -5.790) 7.414 22.372 ( -3.014 0.712 -6.543) 7.239 ======================= Grid point 66 (29/50) ======================= q-point: ( 0.00 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 7.220 -4.980) 8.771 1.202 ( 0.000 4.297 -5.264) 6.796 1.214 ( 0.000 -3.791 -4.449) 5.845 1.273 ( 0.000 -1.999 -6.280) 6.590 1.466 ( 0.000 4.112 2.799) 4.975 1.474 ( 0.000 2.016 2.314) 3.069 1.597 ( 0.000 -1.912 0.060) 1.913 1.604 ( 0.000 -0.742 1.189) 1.402 1.940 ( 0.000 4.521 2.376) 5.107 1.972 ( 0.000 3.330 0.439) 3.359 2.084 ( 0.000 2.396 1.265) 2.709 2.115 ( 0.000 -0.115 3.005) 3.007 2.224 ( 0.000 2.035 -3.350) 3.919 2.346 ( 0.000 -7.420 -4.957) 8.923 2.510 ( 0.000 7.563 -3.463) 8.318 2.663 ( 0.000 0.832 -2.332) 2.476 2.674 ( 0.000 -5.219 -5.772) 7.782 2.729 ( 0.000 -4.377 -5.741) 7.219 2.804 ( 0.000 1.182 -5.927) 6.044 2.873 ( 0.000 -6.689 -4.318) 7.962 3.028 ( 0.000 6.614 2.881) 7.214 3.088 ( 0.000 2.912 6.169) 6.822 3.159 ( 0.000 5.992 8.111) 10.085 3.190 ( 0.000 -7.149 4.295) 8.340 3.216 ( 0.000 -1.311 2.385) 2.721 3.411 ( 0.000 -10.821 5.048) 11.940 3.428 ( 0.000 8.324 4.275) 9.358 3.580 ( 0.000 -0.663 5.931) 5.968 3.618 ( 0.000 4.039 8.587) 9.489 3.709 ( 0.000 -1.775 8.441) 8.626 3.741 ( 0.000 12.458 7.682) 14.636 3.960 ( 0.000 -2.807 4.239) 5.084 4.020 ( 0.000 -2.056 2.010) 2.876 4.030 ( 0.000 -4.615 -1.732) 4.930 4.178 ( 0.000 0.782 2.895) 2.999 4.199 ( 0.000 -1.832 -0.151) 1.838 4.624 ( 0.000 1.147 -0.628) 1.308 4.654 ( 0.000 -0.192 -2.540) 2.547 4.787 ( 0.000 4.010 -2.150) 4.550 4.832 ( 0.000 -2.498 -2.111) 3.270 4.884 ( 0.000 1.857 -13.462) 13.590 5.016 ( 0.000 -7.610 -8.453) 11.374 5.372 ( 0.000 2.925 -12.279) 12.623 5.409 ( 0.000 -1.045 -10.224) 10.278 5.805 ( 0.000 7.405 4.638) 8.738 5.901 ( 0.000 -0.387 3.207) 3.230 6.008 ( 0.000 3.280 5.981) 6.821 6.072 ( 0.000 -3.456 4.822) 5.932 6.136 ( 0.000 0.642 4.197) 4.246 6.223 ( 0.000 -6.848 2.961) 7.461 6.440 ( 0.000 0.450 -3.219) 3.251 6.507 ( 0.000 -5.568 -2.474) 6.093 6.749 ( 0.000 1.169 7.078) 7.174 6.760 ( 0.000 0.534 6.229) 6.251 7.132 ( 0.000 2.364 3.713) 4.402 7.186 ( 0.000 -3.221 1.485) 3.547 7.209 ( 0.000 3.057 4.571) 5.499 7.232 ( 0.000 3.670 6.546) 7.504 7.375 ( 0.000 0.086 2.391) 2.392 7.464 ( 0.000 -6.548 2.513) 7.013 8.557 ( 0.000 3.595 12.007) 12.534 8.619 ( 0.000 -2.197 14.242) 14.410 8.910 ( 0.000 1.896 6.882) 7.138 8.941 ( 0.000 -1.315 7.020) 7.142 9.368 ( 0.000 0.230 -2.116) 2.129 9.382 ( 0.000 -1.155 -2.678) 2.917 9.698 ( 0.000 3.160 -1.469) 3.485 9.765 ( 0.000 -1.302 -1.787) 2.211 9.834 ( 0.000 -1.879 1.287) 2.277 9.849 ( 0.000 -1.110 0.541) 1.235 9.894 ( 0.000 1.096 -5.655) 5.760 9.913 ( 0.000 2.249 -8.149) 8.453 10.010 ( 0.000 1.637 -1.277) 2.076 10.063 ( 0.000 -0.064 -4.174) 4.174 10.441 ( 0.000 -0.374 -19.781) 19.784 10.492 ( 0.000 -4.304 -17.525) 18.046 11.370 ( 0.000 1.612 5.480) 5.713 11.375 ( 0.000 1.475 5.465) 5.661 11.427 ( 0.000 -0.317 6.465) 6.472 11.432 ( 0.000 -0.660 4.694) 4.740 11.697 ( 0.000 1.923 -2.127) 2.867 11.746 ( 0.000 -2.811 -2.517) 3.774 11.802 ( 0.000 0.203 -0.344) 0.400 11.860 ( 0.000 -5.255 -1.116) 5.372 17.966 ( 0.000 8.618 -15.693) 17.903 18.073 ( 0.000 7.740 -19.574) 21.049 18.179 ( 0.000 -6.584 -16.364) 17.639 18.279 ( 0.000 8.495 -16.960) 18.969 18.311 ( 0.000 -8.371 -14.870) 17.064 18.374 ( 0.000 5.562 -15.370) 16.346 18.578 ( 0.000 -11.597 -18.088) 21.487 18.628 ( 0.000 -11.532 -18.340) 21.664 19.179 ( 0.000 3.529 8.294) 9.013 19.213 ( 0.000 0.954 6.492) 6.562 19.547 ( 0.000 4.836 0.071) 4.836 19.670 ( 0.000 -6.840 -1.731) 7.055 20.161 ( 0.000 5.055 12.407) 13.397 20.182 ( 0.000 1.557 11.297) 11.404 20.452 ( 0.000 -2.617 2.858) 3.875 20.536 ( 0.000 -9.025 3.446) 9.660 21.270 ( 0.000 6.593 8.046) 10.402 21.404 ( 0.000 -6.369 5.949) 8.715 21.633 ( 0.000 4.356 4.717) 6.420 21.715 ( 0.000 -3.489 4.003) 5.311 22.101 ( 0.000 1.857 -6.642) 6.897 22.143 ( 0.000 -2.157 -5.886) 6.269 22.314 ( 0.000 3.259 -5.841) 6.689 22.374 ( 0.000 -2.430 -6.225) 6.683 ======================= Grid point 67 (30/50) ======================= q-point: ( 0.33 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 2.246 6.449 -4.861) 8.383 1.173 ( -2.564 5.032 -4.900) 7.477 1.229 ( 1.370 -2.929 -4.540) 5.574 1.258 ( -1.315 -2.001 -5.333) 5.846 1.466 ( 0.609 2.358 2.496) 3.487 1.482 ( -0.395 1.366 2.084) 2.523 1.593 ( 0.716 -0.247 0.279) 0.807 1.610 ( -0.385 -1.372 0.325) 1.462 1.967 ( 2.321 4.438 1.494) 5.226 1.988 ( 1.090 2.755 0.695) 3.043 2.054 ( -1.788 3.519 1.860) 4.364 2.077 ( -3.046 0.661 3.305) 4.543 2.256 ( 2.509 0.869 -3.392) 4.308 2.310 ( -2.753 -2.423 -3.877) 5.337 2.537 ( 2.426 0.169 -5.444) 5.963 2.603 ( -4.107 -4.898 -6.476) 9.099 2.723 ( 4.360 1.751 -1.834) 5.044 2.765 ( 0.885 -2.149 -5.771) 6.222 2.809 ( 0.638 0.080 -5.198) 5.237 2.844 ( -2.478 -3.467 -3.989) 5.837 3.058 ( 2.495 3.585 4.813) 6.499 3.111 ( 0.575 -0.465 3.652) 3.726 3.119 ( -1.608 2.306 6.238) 6.842 3.162 ( -1.940 3.323 3.426) 5.152 3.295 ( 5.779 -2.858 5.477) 8.459 3.390 ( -3.453 -4.956 5.468) 8.148 3.416 ( 1.868 0.736 3.644) 4.161 3.520 ( -6.866 -0.566 4.618) 8.294 3.613 ( 2.215 5.989 10.234) 12.063 3.666 ( -2.725 3.788 8.672) 9.848 3.814 ( 4.330 1.675 5.477) 7.180 3.893 ( -3.842 -1.743 2.852) 5.092 4.040 ( 1.275 -3.295 1.682) 3.913 4.061 ( 0.031 -0.971 5.173) 5.264 4.182 ( 2.207 0.049 -1.574) 2.711 4.218 ( -0.260 -0.719 0.524) 0.927 4.607 ( 0.190 -0.680 -2.315) 2.420 4.640 ( -2.195 0.321 -2.521) 3.358 4.790 ( 0.723 2.014 -1.211) 2.459 4.809 ( -0.988 1.195 -2.054) 2.574 4.956 ( 4.333 -0.877 -11.208) 12.049 5.011 ( -1.018 -5.063 -9.538) 10.846 5.368 ( 0.112 1.424 -11.752) 11.839 5.389 ( -1.635 -0.367 -10.738) 10.868 5.823 ( 1.725 6.155 4.438) 7.782 5.867 ( -2.467 2.878 3.873) 5.419 6.045 ( 2.548 0.260 6.115) 6.629 6.083 ( -0.542 -1.656 6.429) 6.661 6.142 ( 2.238 -1.305 1.912) 3.220 6.205 ( -2.402 -4.819 2.423) 5.905 6.419 ( -0.215 -0.919 -0.610) 1.124 6.460 ( -3.585 -4.348 -1.362) 5.798 6.783 ( 3.105 0.517 5.839) 6.634 6.805 ( 1.555 0.387 3.311) 3.679 7.125 ( -0.031 1.862 4.155) 4.553 7.152 ( -2.738 1.514 4.757) 5.694 7.224 ( 2.221 0.833 3.819) 4.496 7.252 ( 0.009 2.882 4.461) 5.310 7.383 ( 1.252 -2.179 2.495) 3.541 7.430 ( -2.844 -5.354 2.597) 6.596 8.573 ( 1.485 2.433 12.394) 12.718 8.605 ( -1.359 -0.437 13.515) 13.590 8.914 ( 0.517 0.708 7.025) 7.079 8.930 ( -0.928 -0.891 7.121) 7.236 9.373 ( 0.734 -0.288 -2.138) 2.279 9.386 ( -0.171 -0.454 -2.067) 2.123 9.698 ( 0.498 1.813 -1.606) 2.473 9.727 ( -2.166 -0.289 -1.734) 2.789 9.853 ( 1.367 0.005 -0.468) 1.445 9.875 ( -0.236 1.018 -1.347) 1.705 9.899 ( 0.998 0.216 -5.003) 5.106 9.917 ( 0.165 -1.223 -5.161) 5.306 10.012 ( 1.128 1.609 -2.463) 3.151 10.049 ( -1.604 0.745 -3.301) 3.745 10.453 ( 1.149 -1.437 -19.311) 19.398 10.479 ( -1.198 -3.388 -18.172) 18.524 11.371 ( 0.140 1.435 6.065) 6.234 11.375 ( -0.151 1.518 5.879) 6.074 11.425 ( 0.014 -0.425 5.416) 5.433 11.429 ( -0.280 -0.554 4.642) 4.684 11.708 ( 0.978 1.466 -2.073) 2.721 11.731 ( -1.205 -0.311 -2.169) 2.501 11.822 ( 1.492 -2.428 -0.722) 2.940 11.849 ( -1.056 -4.585 -1.006) 4.811 17.986 ( 2.059 7.858 -16.431) 18.329 18.040 ( -2.909 6.805 -18.368) 19.803 18.184 ( 2.018 -0.807 -15.677) 15.827 18.253 ( -4.116 -3.411 -16.552) 17.394 18.347 ( 4.340 5.037 -16.584) 17.867 18.395 ( 0.212 0.101 -16.787) 16.789 18.573 ( 0.411 -11.274 -16.855) 20.282 18.608 ( -2.092 -11.103 -16.918) 20.344 19.183 ( 0.809 2.445 7.178) 7.626 19.206 ( -0.957 1.591 6.475) 6.735 19.573 ( 2.575 1.969 -0.508) 3.281 19.635 ( -3.074 -3.720 -1.373) 5.017 20.169 ( 0.946 3.185 12.165) 12.611 20.185 ( -0.246 2.689 11.953) 12.255 20.476 ( 2.117 -4.054 3.012) 5.477 20.518 ( -1.748 -7.096 3.314) 8.024 21.305 ( 3.369 4.146 7.410) 9.134 21.380 ( -2.986 -2.000 6.280) 7.236 21.617 ( 0.705 0.520 4.678) 4.759 21.676 ( -3.769 -2.108 4.277) 6.078 22.114 ( 2.460 0.382 -6.597) 7.051 22.162 ( -0.947 -0.194 -6.357) 6.430 22.326 ( 1.993 1.271 -5.714) 6.184 22.367 ( -1.219 -0.805 -5.980) 6.156 ======================= Grid point 81 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.000 0.000 8.543) 8.543 1.151 ( 0.000 0.000 2.794) 2.794 1.170 ( 0.000 0.000 4.385) 4.385 1.262 ( 0.000 0.000 -1.036) 1.036 1.344 ( 0.000 0.000 14.982) 14.982 1.434 ( 0.000 0.000 17.501) 17.501 1.616 ( 0.000 0.000 11.153) 11.153 1.712 ( 0.000 0.000 8.381) 8.381 1.965 ( 0.000 0.000 -5.131) 5.131 1.987 ( 0.000 0.000 -3.033) 3.033 2.028 ( 0.000 0.000 -4.813) 4.813 2.040 ( 0.000 0.000 -4.422) 4.422 2.193 ( 0.000 0.000 14.611) 14.611 2.457 ( 0.000 0.000 16.812) 16.812 2.500 ( 0.000 0.000 5.832) 5.832 2.608 ( 0.000 0.000 6.436) 6.436 2.632 ( 0.000 0.000 -0.559) 0.559 2.697 ( 0.000 0.000 11.851) 11.851 2.738 ( 0.000 0.000 -1.464) 1.464 2.847 ( 0.000 0.000 2.574) 2.574 2.858 ( 0.000 0.000 -3.722) 3.722 2.948 ( 0.000 0.000 0.782) 0.782 3.050 ( 0.000 0.000 5.460) 5.460 3.161 ( 0.000 0.000 18.161) 18.161 3.244 ( 0.000 0.000 -8.201) 8.201 3.376 ( 0.000 0.000 -1.975) 1.975 3.495 ( 0.000 0.000 -16.565) 16.565 3.633 ( 0.000 0.000 -8.562) 8.562 3.678 ( 0.000 0.000 -3.434) 3.434 3.727 ( 0.000 0.000 -6.533) 6.533 3.749 ( 0.000 0.000 -4.423) 4.423 3.800 ( 0.000 0.000 -12.742) 12.742 3.805 ( 0.000 0.000 -9.782) 9.782 3.857 ( 0.000 0.000 -7.494) 7.494 3.964 ( 0.000 0.000 -14.978) 14.978 4.070 ( 0.000 0.000 -17.319) 17.319 4.417 ( 0.000 0.000 9.661) 9.661 4.712 ( 0.000 0.000 6.856) 6.856 4.838 ( 0.000 0.000 -7.294) 7.294 4.884 ( 0.000 0.000 9.568) 9.568 5.116 ( 0.000 0.000 -9.424) 9.424 5.165 ( 0.000 0.000 -3.246) 3.246 5.222 ( 0.000 0.000 12.153) 12.153 5.649 ( 0.000 0.000 -4.214) 4.214 5.768 ( 0.000 0.000 13.837) 13.837 5.955 ( 0.000 0.000 5.897) 5.897 6.084 ( 0.000 0.000 1.594) 1.594 6.095 ( 0.000 0.000 11.950) 11.950 6.226 ( 0.000 0.000 -4.689) 4.689 6.323 ( 0.000 0.000 5.056) 5.056 6.472 ( 0.000 0.000 -4.496) 4.496 6.524 ( 0.000 0.000 -5.320) 5.320 6.752 ( 0.000 0.000 14.350) 14.350 6.866 ( 0.000 0.000 3.964) 3.964 7.127 ( 0.000 0.000 3.885) 3.885 7.142 ( 0.000 0.000 9.611) 9.611 7.172 ( 0.000 0.000 -10.224) 10.224 7.354 ( 0.000 0.000 -3.940) 3.940 7.403 ( 0.000 0.000 -12.647) 12.647 7.640 ( 0.000 0.000 -11.537) 11.537 8.629 ( 0.000 0.000 12.844) 12.844 8.751 ( 0.000 0.000 10.808) 10.808 8.899 ( 0.000 0.000 9.019) 9.019 9.081 ( 0.000 0.000 3.071) 3.071 9.227 ( 0.000 0.000 -7.676) 7.676 9.235 ( 0.000 0.000 -4.471) 4.471 9.265 ( 0.000 0.000 -12.655) 12.655 9.351 ( 0.000 0.000 -12.438) 12.438 9.674 ( 0.000 0.000 1.857) 1.857 9.718 ( 0.000 0.000 1.943) 1.943 9.874 ( 0.000 0.000 -7.207) 7.207 9.990 ( 0.000 0.000 -8.472) 8.472 10.202 ( 0.000 0.000 1.582) 1.582 10.269 ( 0.000 0.000 0.427) 0.427 10.325 ( 0.000 0.000 -3.915) 3.915 10.373 ( 0.000 0.000 -3.032) 3.032 11.411 ( 0.000 0.000 6.012) 6.012 11.550 ( 0.000 0.000 -0.560) 0.560 11.646 ( 0.000 0.000 6.560) 6.560 11.728 ( 0.000 0.000 5.199) 5.199 11.832 ( 0.000 0.000 -2.701) 2.701 11.887 ( 0.000 0.000 -3.108) 3.108 12.069 ( 0.000 0.000 2.402) 2.402 12.167 ( 0.000 0.000 -2.075) 2.075 18.228 ( 0.000 0.000 17.878) 17.878 18.335 ( 0.000 0.000 20.219) 20.219 18.348 ( 0.000 0.000 23.564) 23.564 18.390 ( 0.000 0.000 19.618) 19.618 18.781 ( 0.000 0.000 11.826) 11.826 18.810 ( 0.000 0.000 -2.830) 2.830 18.899 ( 0.000 0.000 0.285) 0.285 19.091 ( 0.000 0.000 -12.899) 12.899 19.125 ( 0.000 0.000 -11.454) 11.454 19.255 ( 0.000 0.000 -8.409) 8.409 19.255 ( 0.000 0.000 5.251) 5.251 19.702 ( 0.000 0.000 -9.942) 9.942 20.066 ( 0.000 0.000 16.836) 16.836 20.288 ( 0.000 0.000 10.691) 10.691 20.793 ( 0.000 0.000 -5.676) 5.676 20.860 ( 0.000 0.000 -13.614) 13.614 21.286 ( 0.000 0.000 11.477) 11.477 21.469 ( 0.000 0.000 -8.113) 8.113 21.705 ( 0.000 0.000 5.355) 5.355 21.792 ( 0.000 0.000 -10.271) 10.271 21.810 ( 0.000 0.000 3.024) 3.024 21.826 ( 0.000 0.000 -11.204) 11.204 21.994 ( 0.000 0.000 -8.536) 8.536 22.002 ( 0.000 0.000 -7.592) 7.592 ======================= Grid point 82 (32/50) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.900 0.000 10.045) 10.085 1.092 ( -3.072 0.000 8.839) 9.358 1.199 ( 2.235 0.000 2.183) 3.125 1.240 ( -1.773 0.000 0.357) 1.808 1.404 ( 5.633 0.000 14.594) 15.644 1.539 ( -6.671 0.000 13.069) 14.673 1.555 ( 8.728 0.000 11.083) 14.108 1.689 ( -3.600 0.000 8.287) 9.035 1.967 ( 0.935 0.000 -5.695) 5.771 1.992 ( 0.468 0.000 -3.197) 3.231 2.008 ( -1.150 0.000 -3.556) 3.737 2.009 ( -2.614 0.000 -5.179) 5.802 2.279 ( 6.875 0.000 11.512) 13.409 2.418 ( -6.449 0.000 8.161) 10.401 2.486 ( 3.217 0.000 13.777) 14.148 2.575 ( -4.676 0.000 9.528) 10.613 2.702 ( 3.604 0.000 8.588) 9.314 2.719 ( 7.049 0.000 -2.066) 7.345 2.763 ( -0.300 0.000 2.238) 2.258 2.826 ( -0.463 0.000 3.165) 3.199 2.850 ( -1.806 0.000 0.505) 1.875 2.871 ( -7.054 0.000 -1.393) 7.190 3.078 ( 2.910 0.000 6.763) 7.363 3.138 ( -2.325 0.000 11.944) 12.168 3.258 ( 2.097 0.000 -6.699) 7.020 3.320 ( -3.654 0.000 -4.859) 6.080 3.568 ( 4.179 0.000 -9.589) 10.460 3.622 ( -1.377 0.000 -7.530) 7.654 3.687 ( 1.211 0.000 -3.312) 3.527 3.724 ( -2.069 0.000 -3.746) 4.280 3.743 ( 1.673 0.000 -8.742) 8.900 3.781 ( -1.709 0.000 -12.369) 12.487 3.869 ( 6.007 0.000 -12.879) 14.211 3.895 ( 3.031 0.000 -9.589) 10.057 3.947 ( -1.783 0.000 -13.224) 13.344 4.003 ( -6.117 0.000 -16.352) 17.459 4.459 ( 4.231 0.000 9.154) 10.085 4.583 ( -7.907 0.000 8.050) 11.284 4.865 ( 2.845 0.000 -7.346) 7.878 4.959 ( -6.857 0.000 -7.303) 10.017 5.022 ( 8.763 0.000 9.677) 13.055 5.168 ( -5.345 0.000 11.254) 12.458 5.372 ( 11.449 0.000 -5.323) 12.626 5.569 ( -7.640 0.000 -4.697) 8.968 5.807 ( 3.680 0.000 12.884) 13.399 5.895 ( -4.580 0.000 9.870) 10.881 6.129 ( 4.109 0.000 0.857) 4.197 6.160 ( 5.231 0.000 8.242) 9.762 6.210 ( -2.690 0.000 -2.310) 3.546 6.268 ( -4.906 0.000 5.720) 7.536 6.429 ( -0.457 0.000 -3.410) 3.440 6.480 ( -4.006 0.000 -5.169) 6.539 6.829 ( 5.503 0.000 10.637) 11.976 6.889 ( 0.321 0.000 6.399) 6.407 7.109 ( -0.780 0.000 4.777) 4.840 7.124 ( -1.591 0.000 7.244) 7.417 7.197 ( 2.810 0.000 -9.347) 9.760 7.280 ( -4.941 0.000 -7.168) 8.707 7.492 ( 6.207 0.000 -10.274) 12.004 7.601 ( -3.996 0.000 -10.693) 11.416 8.654 ( 2.353 0.000 12.379) 12.600 8.711 ( -3.024 0.000 11.447) 11.839 8.957 ( 4.599 0.000 7.113) 8.471 9.044 ( -3.513 0.000 4.240) 5.506 9.221 ( -0.408 0.000 -7.292) 7.303 9.222 ( -0.421 0.000 -5.888) 5.903 9.296 ( 2.180 0.000 -11.694) 11.895 9.335 ( -1.500 0.000 -12.245) 12.336 9.689 ( 1.211 0.000 1.924) 2.273 9.711 ( -0.804 0.000 1.950) 2.109 9.901 ( 2.502 0.000 -7.270) 7.688 9.959 ( -2.787 0.000 -7.870) 8.349 10.213 ( 1.200 0.000 1.231) 1.719 10.247 ( -1.862 0.000 0.641) 1.969 10.334 ( 0.922 0.000 -3.871) 3.979 10.358 ( -1.245 0.000 -3.464) 3.681 11.450 ( 3.611 0.000 5.970) 6.978 11.545 ( -5.717 0.000 6.056) 8.328 11.598 ( 4.497 0.000 -1.110) 4.632 11.713 ( -6.678 0.000 -2.189) 7.028 11.858 ( 8.208 0.000 5.066) 9.646 12.006 ( -5.941 0.000 3.496) 6.893 12.009 ( 6.825 0.000 -2.826) 7.387 12.123 ( -4.271 0.000 -2.321) 4.861 18.251 ( 2.181 0.000 18.683) 18.809 18.306 ( -2.937 0.000 20.629) 20.837 18.353 ( 1.062 0.000 21.037) 21.064 18.377 ( -1.136 0.000 19.999) 20.031 18.803 ( 1.353 0.000 7.537) 7.658 18.817 ( 0.162 0.000 2.579) 2.584 18.922 ( 3.109 0.000 -4.235) 5.254 19.015 ( -5.179 0.000 -9.721) 11.014 19.178 ( 3.032 0.000 -7.105) 7.724 19.232 ( -2.178 0.000 1.159) 2.467 19.356 ( 9.198 0.000 -7.068) 11.600 19.568 ( -10.707 0.000 -6.809) 12.688 20.150 ( 5.965 0.000 12.966) 14.272 20.250 ( -3.686 0.000 11.064) 11.661 20.804 ( 1.161 0.000 -6.630) 6.731 20.837 ( -1.865 0.000 -10.162) 10.332 21.339 ( 4.507 0.000 4.984) 6.720 21.429 ( -3.774 0.000 -4.309) 5.728 21.726 ( 1.928 0.000 4.061) 4.495 21.769 ( -2.004 0.000 -0.458) 2.056 21.814 ( 0.468 0.000 -7.185) 7.201 21.824 ( -0.332 0.000 -9.545) 9.551 21.996 ( 0.172 0.000 -8.390) 8.392 22.000 ( -0.208 0.000 -7.923) 7.926 ======================= Grid point 84 (33/50) ======================= q-point: ( 0.00 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.000 -5.220 5.164) 7.343 1.129 ( 0.000 3.114 6.805) 7.484 1.167 ( 0.000 0.334 4.043) 4.057 1.243 ( 0.000 -1.842 1.766) 2.552 1.339 ( 0.000 0.327 12.276) 12.281 1.422 ( 0.000 0.068 13.633) 13.633 1.639 ( 0.000 1.132 9.063) 9.134 1.716 ( 0.000 -0.133 3.263) 3.266 1.952 ( 0.000 -4.316 -4.430) 6.184 1.963 ( 0.000 0.920 -0.643) 1.122 1.977 ( 0.000 -1.682 -0.121) 1.686 2.071 ( 0.000 0.606 -2.008) 2.097 2.262 ( 0.000 4.623 7.367) 8.697 2.463 ( 0.000 -2.213 5.951) 6.349 2.546 ( 0.000 7.060 10.615) 12.749 2.558 ( 0.000 -1.539 4.580) 4.831 2.681 ( 0.000 0.955 5.617) 5.697 2.711 ( 0.000 0.459 9.196) 9.208 2.754 ( 0.000 0.024 -5.702) 5.702 2.864 ( 0.000 2.946 -1.190) 3.178 2.887 ( 0.000 3.691 1.764) 4.091 2.973 ( 0.000 1.575 -0.101) 1.578 3.011 ( 0.000 -1.587 4.375) 4.654 3.188 ( 0.000 2.245 15.355) 15.518 3.260 ( 0.000 -0.430 -10.231) 10.240 3.417 ( 0.000 2.717 -7.748) 8.211 3.490 ( 0.000 0.138 -8.486) 8.487 3.611 ( 0.000 -1.656 -1.352) 2.137 3.627 ( 0.000 -2.990 -2.984) 4.224 3.694 ( 0.000 0.245 -4.604) 4.610 3.713 ( 0.000 -3.270 -4.521) 5.580 3.807 ( 0.000 1.170 -4.354) 4.508 3.865 ( 0.000 5.680 -13.243) 14.410 3.927 ( 0.000 4.667 -7.461) 8.800 4.035 ( 0.000 4.833 -12.456) 13.360 4.051 ( 0.000 -0.065 -6.662) 6.663 4.506 ( 0.000 6.056 4.229) 7.387 4.673 ( 0.000 -3.470 4.972) 6.063 4.859 ( 0.000 1.762 -6.438) 6.675 4.900 ( 0.000 0.483 9.218) 9.231 5.084 ( 0.000 -2.985 -9.912) 10.351 5.103 ( 0.000 -5.356 4.904) 7.262 5.223 ( 0.000 0.122 2.529) 2.532 5.581 ( 0.000 -6.539 -4.623) 8.008 5.740 ( 0.000 -1.807 14.508) 14.621 5.935 ( 0.000 -1.427 4.157) 4.396 6.067 ( 0.000 -0.974 1.711) 1.969 6.070 ( 0.000 -1.091 10.772) 10.827 6.294 ( 0.000 4.977 -5.996) 7.793 6.325 ( 0.000 -0.456 2.561) 2.601 6.476 ( 0.000 0.041 -6.425) 6.425 6.510 ( 0.000 -1.447 -5.731) 5.911 6.769 ( 0.000 1.654 13.707) 13.806 6.885 ( 0.000 2.065 5.909) 6.259 7.082 ( 0.000 -1.473 3.479) 3.778 7.155 ( 0.000 1.184 8.971) 9.049 7.256 ( 0.000 4.299 -6.637) 7.907 7.354 ( 0.000 0.345 -3.603) 3.620 7.360 ( 0.000 -3.980 -10.967) 11.666 7.631 ( 0.000 -0.863 -10.554) 10.589 8.629 ( 0.000 0.322 12.929) 12.933 8.774 ( 0.000 2.246 10.659) 10.893 8.914 ( 0.000 1.539 8.516) 8.654 9.100 ( 0.000 1.633 3.810) 4.145 9.260 ( 0.000 2.093 -4.945) 5.370 9.280 ( 0.000 2.408 -14.944) 15.136 9.281 ( 0.000 3.977 -3.844) 5.531 9.362 ( 0.000 1.496 -12.415) 12.505 9.695 ( 0.000 1.790 2.094) 2.755 9.697 ( 0.000 -1.854 1.719) 2.528 9.888 ( 0.000 1.213 -6.713) 6.822 9.966 ( 0.000 -2.155 -8.296) 8.572 10.153 ( 0.000 -4.483 2.193) 4.991 10.226 ( 0.000 -3.392 2.117) 3.998 10.319 ( 0.000 -0.915 -5.642) 5.716 10.390 ( 0.000 0.805 -5.161) 5.223 11.402 ( 0.000 -0.707 6.034) 6.076 11.554 ( 0.000 0.248 -0.629) 0.676 11.602 ( 0.000 -3.824 7.212) 8.163 11.718 ( 0.000 -0.982 4.972) 5.068 11.820 ( 0.000 -1.537 -3.256) 3.601 11.877 ( 0.000 -0.943 -3.139) 3.278 11.978 ( 0.000 -7.243 5.627) 9.172 12.151 ( 0.000 -2.477 -3.365) 4.178 18.123 ( 0.000 -9.393 14.721) 17.463 18.220 ( 0.000 -11.615 16.392) 20.090 18.245 ( 0.000 -9.195 16.660) 19.028 18.253 ( 0.000 -7.593 20.084) 21.472 18.723 ( 0.000 -8.653 -7.769) 11.629 18.764 ( 0.000 -8.672 -3.886) 9.503 18.930 ( 0.000 10.256 12.926) 16.501 18.974 ( 0.000 -10.388 -14.203) 17.597 19.009 ( 0.000 -10.443 -12.804) 16.523 19.264 ( 0.000 0.897 8.083) 8.133 19.385 ( 0.000 7.256 -7.696) 10.577 19.718 ( 0.000 1.131 -9.883) 9.948 20.076 ( 0.000 1.656 17.312) 17.391 20.307 ( 0.000 1.637 11.439) 11.555 20.776 ( 0.000 -2.320 -8.001) 8.331 20.860 ( 0.000 -0.524 -12.126) 12.137 21.302 ( 0.000 0.676 11.515) 11.535 21.455 ( 0.000 1.008 -1.204) 1.570 21.737 ( 0.000 1.869 5.355) 5.671 21.806 ( 0.000 -0.141 2.675) 2.678 21.828 ( 0.000 1.119 -10.898) 10.955 21.869 ( 0.000 5.223 -11.319) 12.466 22.015 ( 0.000 1.401 -7.334) 7.466 22.062 ( 0.000 5.616 -8.662) 10.323 ======================= Grid point 85 (34/50) ======================= q-point: ( 0.33 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -0.343 -1.477 7.085) 7.245 1.104 ( -1.892 2.123 7.813) 8.315 1.175 ( 1.758 -0.960 4.093) 4.557 1.218 ( -2.097 -1.878 2.489) 3.758 1.387 ( 3.941 -0.166 12.047) 12.676 1.447 ( -0.393 -2.102 11.876) 12.067 1.655 ( 2.845 2.401 7.538) 8.407 1.718 ( -1.395 1.302 4.204) 4.617 1.938 ( -0.428 -2.604 -3.021) 4.011 1.950 ( -0.918 -1.500 -2.851) 3.350 1.985 ( 0.978 -1.394 -0.080) 1.704 2.027 ( -3.105 0.504 -0.802) 3.246 2.317 ( 4.150 2.346 5.948) 7.623 2.401 ( -4.315 -0.799 6.382) 7.745 2.533 ( 1.033 3.040 7.795) 8.431 2.590 ( -2.210 1.095 7.208) 7.619 2.674 ( 2.650 -1.787 -0.466) 3.230 2.744 ( -0.490 -1.139 -0.452) 1.320 2.795 ( 5.817 5.204 5.433) 9.510 2.879 ( 0.554 4.763 2.061) 5.219 2.890 ( -0.804 3.554 3.123) 4.799 2.933 ( -3.907 4.345 -0.011) 5.843 3.043 ( 3.453 -1.354 6.862) 7.800 3.128 ( -4.715 0.930 13.419) 14.254 3.252 ( 1.334 -2.230 -10.304) 10.627 3.331 ( -5.387 0.076 -9.378) 10.816 3.568 ( 3.513 -0.622 -7.470) 8.278 3.606 ( -0.776 -1.215 -5.561) 5.745 3.644 ( 1.414 -2.106 0.276) 2.552 3.668 ( -1.103 -0.055 -0.313) 1.148 3.739 ( 1.607 -2.994 -5.802) 6.724 3.781 ( -2.180 -0.608 -5.160) 5.635 3.902 ( 3.740 5.963 -13.392) 15.129 3.956 ( 0.300 4.308 -10.856) 11.684 4.022 ( -0.181 5.145 -10.043) 11.286 4.043 ( -1.013 3.410 -8.477) 9.193 4.517 ( 1.689 4.106 5.776) 7.286 4.591 ( -5.419 0.102 6.446) 8.422 4.869 ( 2.159 -0.032 -6.231) 6.594 4.949 ( -5.929 -1.378 -6.482) 8.892 5.005 ( 6.831 -1.406 8.196) 10.761 5.116 ( -3.640 -3.927 8.767) 10.273 5.346 ( 9.453 -2.611 -5.283) 11.140 5.513 ( -6.457 -5.371 -5.097) 9.825 5.781 ( 3.786 -1.698 12.997) 13.643 5.872 ( -4.795 -1.525 8.937) 10.256 6.105 ( 3.113 -1.365 2.248) 4.076 6.119 ( 2.789 -1.730 6.818) 7.567 6.269 ( -2.067 2.460 -2.173) 3.878 6.289 ( -3.062 1.357 0.968) 3.486 6.441 ( -0.295 1.115 -4.792) 4.929 6.479 ( -2.894 -0.208 -6.165) 6.814 6.850 ( 5.720 1.705 10.334) 11.934 6.908 ( 0.568 1.645 6.921) 7.136 7.077 ( 0.019 -1.440 3.907) 4.164 7.110 ( -3.301 0.030 6.784) 7.545 7.264 ( 1.133 3.698 -6.111) 7.232 7.304 ( -2.542 1.450 -5.378) 6.122 7.457 ( 6.446 -2.884 -8.886) 11.350 7.579 ( -4.975 -1.887 -9.766) 11.122 8.657 ( 2.602 0.523 12.530) 12.808 8.723 ( -3.679 1.312 11.528) 12.172 8.978 ( 4.740 1.919 6.819) 8.523 9.064 ( -3.430 1.802 4.633) 6.039 9.256 ( -0.131 2.622 -5.794) 6.361 9.261 ( -0.625 3.418 -7.679) 8.429 9.315 ( 1.907 2.250 -10.472) 10.880 9.349 ( -1.275 1.681 -11.862) 12.048 9.700 ( 0.452 0.339 1.887) 1.970 9.703 ( 0.232 -0.077 1.748) 1.765 9.905 ( 1.680 0.227 -6.955) 7.159 9.945 ( -1.896 -1.269 -7.906) 8.228 10.165 ( 1.296 -4.139 2.304) 4.911 10.201 ( -2.025 -3.567 2.123) 4.619 10.336 ( 1.504 -0.398 -5.658) 5.868 10.370 ( -1.703 0.449 -5.448) 5.725 11.437 ( 3.279 -1.063 6.047) 6.961 11.519 ( -4.548 -2.100 6.145) 7.928 11.604 ( 3.681 0.203 -1.281) 3.903 11.707 ( -6.198 -0.637 -2.536) 6.726 11.811 ( 6.419 -3.866 6.068) 9.642 11.927 ( -4.476 -6.357 5.920) 9.772 11.996 ( 6.500 -1.579 -3.318) 7.467 12.107 ( -4.176 -2.180 -3.363) 5.788 18.138 ( 1.484 -9.952 15.233) 18.256 18.180 ( -2.541 -11.004 16.237) 19.778 18.255 ( 0.844 -8.326 17.288) 19.207 18.266 ( 0.112 -7.294 18.956) 20.311 18.735 ( 1.772 -10.499 -7.806) 13.202 18.775 ( -0.877 -9.809 -4.457) 10.810 18.896 ( 0.084 0.230 -2.079) 2.093 18.937 ( -2.545 -3.866 -7.535) 8.843 19.105 ( 6.120 -4.242 -1.522) 7.601 19.216 ( -4.505 -0.499 5.587) 7.194 19.455 ( 6.488 6.173 -7.114) 11.437 19.612 ( -8.294 3.211 -7.170) 11.424 20.159 ( 6.142 1.281 13.707) 15.075 20.266 ( -3.992 1.433 11.822) 12.560 20.791 ( 1.562 -1.847 -8.246) 8.593 20.833 ( -2.271 -0.951 -10.001) 10.299 21.347 ( 3.850 0.629 7.355) 8.325 21.423 ( -3.091 0.805 1.303) 3.450 21.751 ( 1.262 1.244 4.283) 4.635 21.781 ( -1.631 0.164 1.982) 2.573 21.846 ( 1.050 2.397 -9.638) 9.987 21.863 ( -0.614 4.358 -10.827) 11.688 22.025 ( 0.954 2.461 -7.743) 8.180 22.049 ( -1.183 4.567 -8.392) 9.627 ======================= Grid point 87 (35/50) ======================= q-point: ( 0.00 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 0.000 -3.562 5.977) 6.958 1.151 ( 0.000 -2.081 4.158) 4.650 1.178 ( 0.000 0.202 -1.538) 1.551 1.230 ( 0.000 1.140 2.049) 2.345 1.379 ( 0.000 3.860 11.111) 11.763 1.456 ( 0.000 2.957 7.848) 8.386 1.634 ( 0.000 -1.439 3.164) 3.476 1.694 ( 0.000 -1.837 -1.820) 2.586 1.893 ( 0.000 -0.719 0.812) 1.085 1.929 ( 0.000 -2.069 3.847) 4.369 2.018 ( 0.000 3.780 2.600) 4.588 2.070 ( 0.000 -0.371 0.418) 0.558 2.332 ( 0.000 2.413 1.192) 2.691 2.401 ( 0.000 -3.683 2.433) 4.414 2.556 ( 0.000 0.733 4.728) 4.784 2.645 ( 0.000 0.759 -5.308) 5.362 2.654 ( 0.000 -3.727 2.377) 4.420 2.701 ( 0.000 -0.569 6.213) 6.239 2.702 ( 0.000 -4.168 -9.650) 10.512 2.933 ( 0.000 0.608 0.622) 0.870 2.983 ( 0.000 2.392 -4.098) 4.745 3.068 ( 0.000 12.413 12.777) 17.814 3.076 ( 0.000 6.443 1.068) 6.531 3.176 ( 0.000 -5.976 -8.708) 10.562 3.246 ( 0.000 4.543 9.177) 10.240 3.413 ( 0.000 -3.733 -11.841) 12.416 3.517 ( 0.000 2.107 3.747) 4.299 3.600 ( 0.000 0.347 -1.144) 1.195 3.635 ( 0.000 5.585 6.285) 8.408 3.710 ( 0.000 -0.900 -2.329) 2.497 3.752 ( 0.000 5.674 3.841) 6.852 3.812 ( 0.000 1.053 4.016) 4.151 3.973 ( 0.000 4.222 -9.910) 10.772 4.027 ( 0.000 4.370 -5.246) 6.828 4.103 ( 0.000 4.576 -0.861) 4.656 4.118 ( 0.000 2.959 -9.072) 9.542 4.560 ( 0.000 -1.258 4.924) 5.082 4.625 ( 0.000 -0.086 -1.048) 1.051 4.858 ( 0.000 -4.392 9.699) 10.647 4.872 ( 0.000 -2.158 -6.515) 6.863 4.999 ( 0.000 -4.823 3.564) 5.997 5.026 ( 0.000 -1.070 -11.005) 11.057 5.196 ( 0.000 -3.601 -1.259) 3.815 5.416 ( 0.000 -8.513 -7.138) 11.110 5.741 ( 0.000 2.590 13.876) 14.116 5.919 ( 0.000 0.391 3.857) 3.877 6.071 ( 0.000 1.032 9.976) 10.029 6.078 ( 0.000 2.519 1.098) 2.748 6.290 ( 0.000 -2.985 0.035) 2.985 6.350 ( 0.000 -0.818 -9.270) 9.306 6.460 ( 0.000 -3.438 -6.123) 7.022 6.484 ( 0.000 1.005 -9.041) 9.096 6.816 ( 0.000 2.878 11.486) 11.841 6.923 ( 0.000 0.688 8.541) 8.569 7.105 ( 0.000 4.082 5.370) 6.745 7.187 ( 0.000 1.716 5.826) 6.073 7.264 ( 0.000 -4.463 -3.895) 5.924 7.285 ( 0.000 -1.027 -3.025) 3.195 7.387 ( 0.000 2.254 -3.436) 4.110 7.606 ( 0.000 -1.557 -7.527) 7.687 8.654 ( 0.000 2.254 12.881) 13.077 8.840 ( 0.000 3.961 10.886) 11.585 8.961 ( 0.000 2.984 7.654) 8.216 9.134 ( 0.000 1.419 6.148) 6.310 9.284 ( 0.000 0.914 -6.572) 6.635 9.340 ( 0.000 1.102 -4.386) 4.522 9.377 ( 0.000 6.232 -12.058) 13.573 9.455 ( 0.000 7.658 -10.092) 12.669 9.659 ( 0.000 -1.382 0.844) 1.619 9.736 ( 0.000 2.055 2.324) 3.103 9.909 ( 0.000 0.426 -5.360) 5.377 9.918 ( 0.000 -2.066 -8.058) 8.319 10.037 ( 0.000 -6.367 2.740) 6.932 10.148 ( 0.000 -4.154 3.224) 5.258 10.275 ( 0.000 -3.658 -9.049) 9.760 10.383 ( 0.000 -1.831 -7.879) 8.089 11.394 ( 0.000 0.155 5.425) 5.427 11.517 ( 0.000 -3.962 7.447) 8.436 11.556 ( 0.000 -0.006 -0.242) 0.242 11.690 ( 0.000 -1.720 3.895) 4.258 11.756 ( 0.000 -4.860 -0.394) 4.876 11.835 ( 0.000 -5.707 4.895) 7.519 11.848 ( 0.000 -1.904 -2.835) 3.415 12.064 ( 0.000 -5.684 -3.925) 6.908 17.911 ( 0.000 -9.897 7.154) 12.212 17.958 ( 0.000 -12.343 9.291) 15.449 18.071 ( 0.000 -6.974 8.802) 11.230 18.104 ( 0.000 -6.097 11.061) 12.630 18.469 ( 0.000 -15.399 -14.204) 20.950 18.560 ( 0.000 -12.868 -9.173) 15.803 18.725 ( 0.000 -11.734 -14.336) 18.526 18.755 ( 0.000 -13.496 -14.997) 20.176 19.134 ( 0.000 8.805 9.262) 12.779 19.288 ( 0.000 1.339 10.460) 10.545 19.463 ( 0.000 0.994 -5.685) 5.771 19.727 ( 0.000 -0.649 -9.257) 9.280 20.152 ( 0.000 5.425 14.992) 15.943 20.343 ( 0.000 1.746 11.997) 12.123 20.687 ( 0.000 -6.026 -8.326) 10.278 20.819 ( 0.000 -3.740 -8.361) 9.159 21.319 ( 0.000 1.879 12.472) 12.613 21.536 ( 0.000 5.814 6.067) 8.403 21.726 ( 0.000 -2.745 6.124) 6.711 21.827 ( 0.000 1.677 3.644) 4.011 21.852 ( 0.000 1.355 -10.714) 10.799 21.981 ( 0.000 5.237 -10.763) 11.970 22.041 ( 0.000 0.678 -7.299) 7.330 22.174 ( 0.000 4.364 -9.489) 10.444 ======================= Grid point 88 (36/50) ======================= q-point: ( 0.33 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 3.210 -2.948 5.659) 7.143 1.104 ( -3.946 -2.087 4.873) 6.608 1.186 ( 0.857 0.723 -0.123) 1.128 1.212 ( -1.468 1.071 1.563) 2.397 1.419 ( 2.979 3.235 9.877) 10.811 1.460 ( -0.603 2.721 8.036) 8.505 1.646 ( 2.417 -1.941 2.152) 3.774 1.702 ( -1.314 -2.615 -1.556) 3.314 1.902 ( 1.056 -0.411 2.099) 2.385 1.937 ( -1.465 -0.488 3.550) 3.871 1.977 ( 1.156 1.735 2.986) 3.642 2.048 ( -3.223 1.475 0.612) 3.597 2.346 ( 1.365 0.591 1.436) 2.067 2.379 ( -1.677 -1.789 3.218) 4.046 2.553 ( -1.298 -1.576 -2.787) 3.455 2.598 ( -4.716 -1.769 -1.747) 5.331 2.635 ( 5.661 -0.275 1.037) 5.762 2.721 ( -1.817 -0.766 -0.065) 1.973 2.823 ( 8.614 -3.292 -3.218) 9.767 2.951 ( 0.555 0.824 -0.877) 1.326 2.980 ( -2.119 2.139 2.340) 3.813 3.004 ( -4.879 2.743 0.778) 5.651 3.130 ( 5.496 7.799 6.454) 11.518 3.175 ( 2.496 3.898 0.596) 4.667 3.251 ( -1.887 6.227 9.029) 11.129 3.320 ( -7.362 -1.642 -10.372) 12.825 3.510 ( 1.605 -0.181 -0.414) 1.668 3.568 ( -2.947 -0.477 -2.022) 3.605 3.698 ( 3.246 4.172 3.918) 6.580 3.703 ( -0.190 -0.906 0.125) 0.934 3.732 ( -0.333 2.481 2.980) 3.892 3.786 ( -2.776 2.747 3.163) 5.025 4.020 ( 3.262 5.232 -8.024) 10.119 4.045 ( 0.737 3.839 -4.759) 6.159 4.114 ( 0.936 3.366 -5.027) 6.122 4.125 ( 0.179 4.030 -7.378) 8.409 4.559 ( 0.388 -0.042 4.945) 4.961 4.591 ( -2.590 0.681 2.063) 3.381 4.833 ( 0.827 -3.970 -1.721) 4.405 4.888 ( -4.104 -4.538 -4.241) 7.444 4.973 ( 4.430 -1.935 2.701) 5.538 5.048 ( -2.026 -2.725 1.055) 3.555 5.265 ( 5.860 -5.239 -5.669) 9.691 5.373 ( -4.182 -7.559 -7.061) 11.157 5.780 ( 3.611 2.168 12.117) 12.829 5.865 ( -4.338 1.287 7.930) 9.130 6.102 ( 2.275 1.240 4.821) 5.474 6.112 ( 2.084 1.242 4.999) 5.556 6.261 ( -1.209 -2.222 -2.289) 3.412 6.301 ( -4.109 -1.136 -5.720) 7.134 6.455 ( 0.209 -1.597 -7.063) 7.244 6.470 ( -1.069 0.197 -8.318) 8.388 6.884 ( 4.802 1.492 9.481) 10.732 6.934 ( 0.097 0.397 8.146) 8.157 7.099 ( 0.220 3.811 5.519) 6.711 7.140 ( -3.554 2.949 6.299) 7.811 7.286 ( 0.968 -2.218 -2.643) 3.583 7.293 ( 0.396 -2.277 -3.508) 4.201 7.428 ( 4.593 0.672 -5.032) 6.846 7.544 ( -5.607 -1.295 -6.893) 8.979 8.687 ( 3.167 2.538 12.591) 13.229 8.770 ( -4.790 3.262 11.680) 13.038 9.029 ( 4.599 2.900 6.716) 8.642 9.106 ( -2.788 2.034 6.076) 6.988 9.294 ( 0.997 1.231 -6.373) 6.566 9.320 ( -1.421 1.576 -6.090) 6.449 9.400 ( 1.846 6.043 -9.811) 11.670 9.437 ( -1.594 7.019 -9.660) 12.047 9.683 ( 2.056 -0.855 0.891) 2.398 9.723 ( -1.498 0.850 1.594) 2.347 9.896 ( 0.138 -1.251 -5.648) 5.786 9.915 ( -1.070 -1.555 -7.592) 7.823 10.070 ( 2.764 -4.655 2.738) 6.067 10.124 ( -2.254 -3.921 2.867) 5.355 10.302 ( 2.444 -3.130 -8.691) 9.555 10.355 ( -2.454 -2.179 -8.150) 8.786 11.418 ( 2.220 -0.536 5.620) 6.066 11.473 ( -3.004 -2.137 6.298) 7.297 11.598 ( 3.275 -0.800 -1.055) 3.532 11.681 ( -4.860 -2.159 -1.957) 5.666 11.730 ( 3.271 -3.599 5.788) 7.560 11.794 ( -2.704 -5.839 7.200) 9.657 11.941 ( 5.353 -3.710 -3.674) 7.478 12.030 ( -3.287 -5.119 -3.897) 7.224 17.918 ( 0.782 -10.108 7.847) 12.821 17.940 ( -1.337 -11.099 8.826) 14.244 18.095 ( 1.996 -6.937 9.820) 12.187 18.119 ( 0.229 -6.046 11.689) 13.162 18.458 ( 0.356 -15.490 -14.054) 20.918 18.509 ( -3.926 -14.410 -11.151) 18.639 18.745 ( 1.548 -11.088 -14.720) 18.494 18.764 ( 0.005 -13.380 -15.655) 20.594 19.167 ( 3.173 6.575 10.173) 12.521 19.243 ( -3.763 2.777 10.496) 11.491 19.530 ( 5.744 1.078 -6.083) 8.436 19.656 ( -6.030 0.457 -7.483) 9.621 20.214 ( 4.974 4.004 13.210) 14.672 20.306 ( -3.617 2.411 12.139) 12.894 20.715 ( 2.729 -5.360 -7.849) 9.888 20.781 ( -3.284 -4.185 -7.733) 9.386 21.373 ( 4.761 2.181 10.483) 11.718 21.478 ( -4.999 3.833 7.502) 9.796 21.748 ( 1.821 -1.227 4.933) 5.400 21.788 ( -2.184 0.477 2.371) 3.258 21.899 ( 2.784 2.382 -8.526) 9.280 21.949 ( -2.290 3.491 -9.991) 10.828 22.084 ( 3.197 2.845 -8.325) 9.360 22.146 ( -2.635 4.092 -9.182) 10.392 ======================= Grid point 90 (37/50) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 0.000 1.174 2.815) 3.050 1.108 ( 0.000 -1.266 0.975) 1.598 1.167 ( 0.000 -1.084 -5.616) 5.719 1.216 ( 0.000 -3.088 -2.428) 3.928 1.481 ( 0.000 5.213 8.194) 9.712 1.515 ( 0.000 2.056 4.815) 5.235 1.616 ( 0.000 0.360 0.090) 0.371 1.648 ( 0.000 -2.501 -0.711) 2.600 1.927 ( 0.000 2.140 4.009) 4.545 1.928 ( 0.000 3.661 4.797) 6.035 2.072 ( 0.000 0.836 1.065) 1.354 2.086 ( 0.000 2.341 0.233) 2.352 2.319 ( 0.000 -3.326 3.009) 4.485 2.382 ( 0.000 2.323 -0.019) 2.323 2.494 ( 0.000 -7.899 2.915) 8.420 2.608 ( 0.000 -0.027 -1.760) 1.760 2.612 ( 0.000 -2.803 -10.093) 10.475 2.639 ( 0.000 -0.986 -8.534) 8.590 2.682 ( 0.000 -2.286 1.311) 2.636 2.894 ( 0.000 -4.752 -6.388) 7.961 3.002 ( 0.000 -0.443 -0.518) 0.681 3.112 ( 0.000 4.610 -0.203) 4.614 3.211 ( 0.000 2.488 8.583) 8.936 3.270 ( 0.000 7.405 1.498) 7.555 3.351 ( 0.000 0.543 -2.661) 2.716 3.393 ( 0.000 1.397 3.383) 3.660 3.569 ( 0.000 5.628 5.524) 7.886 3.634 ( 0.000 0.603 0.668) 0.900 3.649 ( 0.000 -0.392 4.988) 5.003 3.763 ( 0.000 5.739 6.779) 8.882 3.847 ( 0.000 1.491 12.179) 12.270 3.893 ( 0.000 7.059 2.273) 7.416 4.033 ( 0.000 1.538 -5.268) 5.488 4.079 ( 0.000 0.571 -1.982) 2.063 4.148 ( 0.000 -0.087 -6.335) 6.336 4.185 ( 0.000 2.319 -0.855) 2.471 4.576 ( 0.000 3.979 -0.018) 3.979 4.621 ( 0.000 -0.085 -0.830) 0.834 4.767 ( 0.000 -4.185 8.403) 9.388 4.780 ( 0.000 -4.689 -5.291) 7.070 4.888 ( 0.000 -5.745 0.954) 5.824 5.049 ( 0.000 2.218 -12.017) 12.220 5.066 ( 0.000 -8.489 -3.799) 9.300 5.270 ( 0.000 -5.685 -10.043) 11.541 5.833 ( 0.000 5.508 11.020) 12.320 5.955 ( 0.000 2.501 5.224) 5.792 6.095 ( 0.000 0.950 7.596) 7.655 6.146 ( 0.000 2.199 -0.292) 2.218 6.225 ( 0.000 -1.864 2.000) 2.734 6.306 ( 0.000 -2.184 -5.984) 6.370 6.383 ( 0.000 -3.453 -5.121) 6.177 6.469 ( 0.000 -2.828 -10.309) 10.690 6.876 ( 0.000 2.616 8.852) 9.231 6.921 ( 0.000 -0.280 9.428) 9.432 7.170 ( 0.000 -2.252 -4.000) 4.590 7.201 ( 0.000 2.426 -0.406) 2.460 7.261 ( 0.000 3.256 9.659) 10.193 7.266 ( 0.000 1.584 3.253) 3.618 7.415 ( 0.000 0.380 -1.101) 1.165 7.565 ( 0.000 -2.611 -3.566) 4.420 8.724 ( 0.000 4.578 13.124) 13.899 8.914 ( 0.000 2.548 11.868) 12.139 9.031 ( 0.000 3.720 7.874) 8.709 9.157 ( 0.000 0.956 9.970) 10.016 9.298 ( 0.000 0.333 -4.958) 4.969 9.334 ( 0.000 -1.622 -3.776) 4.110 9.523 ( 0.000 8.042 -12.359) 14.746 9.616 ( 0.000 5.597 -4.717) 7.319 9.663 ( 0.000 3.397 -3.878) 5.155 9.769 ( 0.000 0.973 1.507) 1.794 9.892 ( 0.000 -2.196 -3.138) 3.830 9.899 ( 0.000 0.050 -8.716) 8.716 9.924 ( 0.000 -3.372 2.406) 4.143 10.060 ( 0.000 -4.353 2.510) 5.025 10.169 ( 0.000 -6.523 -11.973) 13.635 10.310 ( 0.000 -5.335 -9.954) 11.294 11.408 ( 0.000 1.098 3.894) 4.046 11.457 ( 0.000 -1.732 5.870) 6.120 11.560 ( 0.000 0.659 1.073) 1.260 11.653 ( 0.000 -1.864 1.913) 2.671 11.653 ( 0.000 -4.275 4.896) 6.499 11.743 ( 0.000 -3.894 -0.946) 4.007 11.806 ( 0.000 -1.976 -2.167) 2.932 11.937 ( 0.000 -6.340 -3.422) 7.204 17.761 ( 0.000 -6.387 0.789) 6.436 17.763 ( 0.000 -4.089 -2.239) 4.662 17.981 ( 0.000 -2.130 -2.072) 2.971 18.017 ( 0.000 -3.454 -1.431) 3.739 18.159 ( 0.000 -12.545 -13.150) 18.174 18.262 ( 0.000 -14.204 -11.093) 18.023 18.485 ( 0.000 -12.728 -15.766) 20.262 18.501 ( 0.000 -11.046 -15.506) 19.038 19.276 ( 0.000 5.026 6.374) 8.117 19.317 ( 0.000 1.482 9.707) 9.820 19.475 ( 0.000 1.073 -2.585) 2.798 19.686 ( 0.000 -3.315 -7.264) 7.984 20.270 ( 0.000 5.738 10.671) 12.116 20.372 ( 0.000 1.081 10.717) 10.771 20.563 ( 0.000 -5.313 -3.212) 6.209 20.713 ( 0.000 -6.338 -3.869) 7.425 21.381 ( 0.000 3.873 12.194) 12.794 21.652 ( 0.000 -4.231 7.436) 8.556 21.657 ( 0.000 5.649 7.427) 9.331 21.847 ( 0.000 -0.017 5.204) 5.204 21.884 ( 0.000 1.874 -10.114) 10.286 22.032 ( 0.000 -1.585 -7.985) 8.141 22.077 ( 0.000 4.180 -9.733) 10.592 22.223 ( 0.000 0.477 -9.670) 9.682 ======================= Grid point 91 (38/50) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 3.095 0.694 2.374) 3.962 1.071 ( -3.303 -0.477 1.483) 3.652 1.179 ( 1.052 -1.381 -4.702) 5.012 1.203 ( -1.140 -2.327 -3.121) 4.056 1.500 ( 1.525 3.797 6.872) 7.998 1.524 ( -0.216 2.542 5.133) 5.732 1.612 ( 1.249 -0.752 0.685) 1.611 1.648 ( -1.047 -2.104 -0.700) 2.452 1.927 ( 1.296 3.093 4.324) 5.472 1.963 ( -0.097 2.795 3.540) 4.512 2.026 ( 0.159 2.828 2.886) 4.044 2.081 ( -2.387 1.534 0.433) 2.870 2.319 ( 0.705 -2.864 2.534) 3.888 2.352 ( -2.140 -0.962 1.954) 3.054 2.501 ( 0.789 -3.037 -3.048) 4.374 2.551 ( -3.849 -1.528 -5.516) 6.898 2.631 ( 3.411 -1.813 -4.483) 5.918 2.688 ( -1.306 -3.076 -3.263) 4.670 2.737 ( 6.844 -3.233 -4.155) 8.634 2.857 ( -4.326 -6.374 -5.885) 9.694 3.027 ( 3.552 3.196 2.252) 5.282 3.094 ( -1.945 6.067 2.774) 6.949 3.224 ( -2.589 4.037 0.442) 4.816 3.236 ( -2.213 -2.219 -0.651) 3.201 3.340 ( 4.498 4.699 3.303) 7.296 3.418 ( 0.168 5.000 5.911) 7.744 3.560 ( -2.600 0.715 -1.362) 3.021 3.589 ( -3.467 0.274 1.315) 3.718 3.679 ( 5.368 3.811 9.841) 11.840 3.791 ( -4.132 5.693 8.820) 11.282 3.807 ( 1.844 3.879 6.042) 7.413 3.852 ( -2.059 3.284 2.491) 4.608 4.089 ( 1.963 0.445 -2.599) 3.287 4.098 ( 1.405 1.757 -2.433) 3.314 4.148 ( 1.450 0.209 -3.735) 4.012 4.187 ( -0.789 1.478 -2.769) 3.237 4.596 ( 1.138 4.079 1.605) 4.529 4.612 ( -0.720 1.596 0.279) 1.773 4.726 ( 0.775 -5.612 -0.409) 5.680 4.794 ( -4.297 -3.619 -1.930) 5.940 4.903 ( 4.529 -4.633 -0.500) 6.499 4.990 ( -3.595 -3.845 -3.604) 6.379 5.154 ( 4.971 -4.455 -8.599) 10.886 5.237 ( -3.109 -5.413 -9.456) 11.330 5.859 ( 2.420 4.703 9.831) 11.164 5.918 ( -3.052 3.122 7.300) 8.506 6.132 ( 3.041 1.270 5.835) 6.701 6.168 ( 1.251 3.135 2.336) 4.105 6.206 ( -0.769 -2.496 -0.737) 2.714 6.261 ( -4.077 -2.037 -4.791) 6.612 6.398 ( 1.807 -3.149 -6.200) 7.185 6.443 ( -2.290 -2.917 -8.530) 9.302 6.911 ( 2.446 1.202 8.265) 8.703 6.932 ( 0.429 -0.184 8.535) 8.548 7.173 ( 0.734 0.274 -0.184) 0.805 7.201 ( -1.267 0.886 -0.406) 1.598 7.253 ( 0.351 2.559 6.401) 6.903 7.263 ( -0.292 1.545 3.099) 3.475 7.440 ( 2.750 -0.119 -1.823) 3.301 7.517 ( -4.152 -1.724 -3.095) 5.458 8.759 ( 3.340 4.354 12.885) 14.005 8.845 ( -4.868 3.646 12.210) 13.641 9.084 ( 3.479 2.248 8.069) 9.070 9.139 ( -1.831 1.076 8.964) 9.212 9.310 ( 1.002 0.311 -4.432) 4.555 9.329 ( -0.651 -0.604 -4.147) 4.241 9.545 ( 2.138 7.630 -10.278) 12.978 9.594 ( -2.196 7.146 -7.559) 10.631 9.679 ( 1.837 1.085 -1.363) 2.531 9.732 ( -3.060 0.119 0.454) 3.096 9.871 ( 0.089 -0.990 -3.945) 4.068 9.887 ( -1.087 -0.614 -6.879) 6.992 9.988 ( 3.609 -3.214 1.131) 4.963 10.043 ( -1.776 -3.910 1.959) 4.720 10.207 ( 3.381 -6.028 -11.110) 13.085 10.277 ( -3.035 -5.465 -10.186) 11.951 11.419 ( 0.990 0.587 4.220) 4.374 11.443 ( -1.209 -0.702 5.126) 5.313 11.581 ( 1.842 -0.520 1.239) 2.280 11.623 ( -2.131 -2.822 2.669) 4.430 11.672 ( 1.358 -2.223 2.513) 3.619 11.707 ( -2.079 -2.930 1.795) 4.017 11.858 ( 3.410 -4.083 -3.056) 6.135 11.915 ( -2.127 -5.745 -3.375) 6.994 17.763 ( 0.227 -5.363 -0.019) 5.368 17.766 ( 0.021 -4.871 -1.042) 4.981 17.983 ( 1.926 -4.488 -2.174) 5.346 18.044 ( -2.188 -1.677 1.474) 3.126 18.146 ( 3.187 -13.362 -15.418) 20.650 18.237 ( -3.540 -11.197 -11.475) 16.419 18.485 ( 0.588 -12.951 -15.817) 20.451 18.500 ( -0.476 -12.201 -16.088) 20.197 19.281 ( 0.657 4.170 7.416) 8.533 19.302 ( -1.217 2.557 9.018) 9.452 19.527 ( 4.690 -0.459 -3.741) 6.017 19.631 ( -4.866 -2.458 -5.940) 8.063 20.305 ( 2.871 4.541 10.327) 11.641 20.356 ( -1.772 2.261 10.437) 10.825 20.599 ( 3.329 -5.341 -3.160) 7.042 20.674 ( -3.501 -5.863 -3.469) 7.659 21.430 ( 4.597 3.119 11.057) 12.375 21.544 ( -6.288 1.954 9.017) 11.166 21.724 ( 3.182 -0.577 5.682) 6.538 21.792 ( -3.561 -0.214 3.438) 4.955 21.937 ( 3.351 1.387 -7.288) 8.141 21.997 ( -2.563 1.239 -8.576) 9.036 22.131 ( 3.820 1.841 -9.202) 10.132 22.198 ( -2.482 1.021 -9.592) 9.960 ======================= Grid point 93 (39/50) ======================= q-point: ( 0.00 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 4.256 -1.374) 4.472 1.108 ( 0.000 0.977 -3.239) 3.383 1.126 ( 0.000 -4.918 -3.587) 6.087 1.140 ( 0.000 -1.598 -5.903) 6.115 1.538 ( 0.000 0.604 3.505) 3.557 1.546 ( 0.000 0.439 4.207) 4.229 1.622 ( 0.000 0.599 1.629) 1.736 1.631 ( 0.000 0.370 0.741) 0.828 1.996 ( 0.000 3.404 2.032) 3.964 2.006 ( 0.000 2.711 3.209) 4.201 2.104 ( 0.000 1.946 -0.148) 1.952 2.115 ( 0.000 0.865 -1.871) 2.061 2.265 ( 0.000 -1.471 5.716) 5.903 2.322 ( 0.000 -7.282 3.940) 8.280 2.452 ( 0.000 4.677 -1.076) 4.799 2.568 ( 0.000 -5.644 -1.943) 5.969 2.575 ( 0.000 -0.235 -7.903) 7.906 2.603 ( 0.000 -2.767 -5.305) 5.983 2.672 ( 0.000 4.009 -7.287) 8.317 2.777 ( 0.000 -5.736 -5.582) 8.004 3.074 ( 0.000 6.988 2.732) 7.503 3.228 ( 0.000 -2.722 6.133) 6.709 3.233 ( 0.000 3.419 -1.472) 3.722 3.272 ( 0.000 -6.358 3.355) 7.189 3.329 ( 0.000 5.935 7.532) 9.589 3.498 ( 0.000 7.947 1.319) 8.056 3.506 ( 0.000 -8.702 3.924) 9.546 3.606 ( 0.000 -2.300 -0.158) 2.306 3.851 ( 0.000 7.911 8.683) 11.746 3.852 ( 0.000 2.819 5.542) 6.218 3.884 ( 0.000 4.953 6.064) 7.830 4.000 ( 0.000 2.936 1.910) 3.502 4.035 ( 0.000 -0.927 -0.535) 1.070 4.048 ( 0.000 -4.812 1.028) 4.921 4.133 ( 0.000 0.522 -5.336) 5.361 4.179 ( 0.000 -2.449 -3.539) 4.304 4.634 ( 0.000 1.430 0.848) 1.662 4.684 ( 0.000 -3.613 5.387) 6.487 4.690 ( 0.000 5.272 -4.604) 6.999 4.756 ( 0.000 3.618 0.541) 3.658 4.784 ( 0.000 -4.609 -1.099) 4.738 4.890 ( 0.000 -8.136 -3.594) 8.894 5.102 ( 0.000 3.077 -12.661) 13.029 5.174 ( 0.000 -3.989 -11.636) 12.300 5.929 ( 0.000 3.556 6.735) 7.616 5.977 ( 0.000 -0.943 4.016) 4.125 6.111 ( 0.000 0.808 2.547) 2.672 6.131 ( 0.000 -1.264 -0.028) 1.264 6.243 ( 0.000 1.365 4.851) 5.040 6.271 ( 0.000 -1.494 1.665) 2.237 6.354 ( 0.000 0.962 -3.295) 3.433 6.400 ( 0.000 -3.164 -6.084) 6.858 6.913 ( 0.000 0.958 7.724) 7.783 6.920 ( 0.000 0.021 8.440) 8.440 7.150 ( 0.000 0.376 -1.990) 2.025 7.179 ( 0.000 -2.085 -2.486) 3.245 7.332 ( 0.000 3.173 6.457) 7.194 7.354 ( 0.000 3.136 4.564) 5.537 7.415 ( 0.000 1.099 1.200) 1.627 7.494 ( 0.000 -4.401 -0.130) 4.403 8.831 ( 0.000 5.449 13.625) 14.674 8.917 ( 0.000 -2.366 12.940) 13.155 9.107 ( 0.000 3.619 10.327) 10.943 9.163 ( 0.000 -1.171 14.157) 14.205 9.294 ( 0.000 -1.210 -5.580) 5.710 9.295 ( 0.000 -0.543 -4.291) 4.325 9.675 ( 0.000 2.879 -1.024) 3.056 9.686 ( 0.000 6.237 -10.063) 11.839 9.765 ( 0.000 -0.835 -1.654) 1.852 9.766 ( 0.000 3.478 -5.187) 6.245 9.837 ( 0.000 -2.328 -1.740) 2.906 9.848 ( 0.000 -3.091 -3.231) 4.471 9.989 ( 0.000 5.126 -4.606) 6.891 9.991 ( 0.000 -1.719 -0.104) 1.722 10.040 ( 0.000 -3.251 -13.915) 14.290 10.170 ( 0.000 -8.124 -11.368) 13.972 11.429 ( 0.000 0.776 2.834) 2.939 11.440 ( 0.000 -0.384 3.689) 3.709 11.589 ( 0.000 1.719 5.450) 5.715 11.600 ( 0.000 -0.936 5.720) 5.796 11.622 ( 0.000 -0.458 -2.934) 2.969 11.668 ( 0.000 -3.484 -2.972) 4.580 11.783 ( 0.000 0.190 -1.831) 1.841 11.826 ( 0.000 -4.068 -2.409) 4.728 17.711 ( 0.000 1.416 -7.214) 7.351 17.746 ( 0.000 1.351 -10.024) 10.114 17.862 ( 0.000 -7.179 -13.144) 14.977 17.906 ( 0.000 -7.076 -14.865) 16.464 18.111 ( 0.000 1.996 -6.040) 6.361 18.114 ( 0.000 5.069 -7.714) 9.230 18.250 ( 0.000 -9.878 -12.680) 16.074 18.278 ( 0.000 -10.251 -13.739) 17.142 19.341 ( 0.000 1.484 5.648) 5.840 19.344 ( 0.000 0.909 7.366) 7.422 19.520 ( 0.000 3.310 -2.479) 4.135 19.603 ( 0.000 -4.476 -4.521) 6.361 20.370 ( 0.000 3.278 7.602) 8.279 20.388 ( 0.000 0.446 8.394) 8.405 20.500 ( 0.000 0.141 1.145) 1.154 20.580 ( 0.000 -6.231 0.067) 6.232 21.467 ( 0.000 4.484 10.511) 11.427 21.561 ( 0.000 -4.609 8.887) 10.012 21.758 ( 0.000 4.166 7.001) 8.147 21.823 ( 0.000 -2.236 6.214) 6.604 21.929 ( 0.000 2.543 -9.307) 9.648 21.985 ( 0.000 -2.770 -8.639) 9.073 22.152 ( 0.000 3.201 -9.270) 9.807 22.205 ( 0.000 -1.935 -9.410) 9.607 ======================= Grid point 94 (40/50) ======================= q-point: ( 0.33 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 1.858 3.522 -1.806) 4.372 1.089 ( -1.823 1.950 -2.740) 3.825 1.131 ( 0.418 -4.167 -4.243) 5.962 1.138 ( -0.214 -2.442 -5.401) 5.931 1.537 ( 0.240 0.264 3.854) 3.871 1.546 ( -0.384 -0.097 3.593) 3.614 1.620 ( 0.559 1.027 1.478) 1.884 1.634 ( -0.338 0.230 0.942) 1.027 2.006 ( 1.060 3.334 2.249) 4.159 2.019 ( 0.460 1.891 2.082) 2.850 2.086 ( -0.495 2.507 0.388) 2.585 2.104 ( -1.337 0.602 -0.868) 1.704 2.276 ( 1.157 -0.884 5.280) 5.477 2.306 ( -1.486 -3.082 4.434) 5.601 2.458 ( 1.144 -0.142 -1.433) 1.839 2.504 ( -3.288 -3.573 -2.475) 5.451 2.610 ( 1.161 -0.130 -7.352) 7.444 2.619 ( 0.509 -1.649 -6.750) 6.967 2.706 ( 2.799 0.298 -6.257) 6.861 2.756 ( -1.902 -3.836 -5.780) 7.193 3.123 ( 4.741 5.889 2.803) 8.063 3.195 ( 0.509 -0.235 3.140) 3.190 3.229 ( -3.305 1.341 3.700) 5.140 3.257 ( -4.699 1.724 5.635) 7.537 3.392 ( 8.103 -0.553 3.082) 8.687 3.450 ( 0.257 2.448 0.030) 2.462 3.492 ( -2.337 -6.158 3.525) 7.471 3.580 ( -6.029 0.632 0.717) 6.104 3.808 ( 0.534 2.521 7.765) 8.182 3.847 ( -2.145 0.867 8.093) 8.417 3.920 ( 2.388 7.884 4.111) 9.207 3.955 ( -1.478 4.515 3.789) 6.077 4.066 ( 2.450 -2.462 0.010) 3.473 4.111 ( -1.283 -1.139 -3.785) 4.156 4.126 ( 3.308 -0.449 -1.318) 3.589 4.174 ( -1.111 -2.422 -3.515) 4.410 4.624 ( -0.537 -0.308 2.353) 2.433 4.634 ( -1.752 -1.556 2.908) 3.735 4.730 ( 2.060 6.424 -3.894) 7.790 4.769 ( -1.437 1.011 -1.948) 2.624 4.818 ( 4.169 -3.045 -0.430) 5.181 4.879 ( -1.574 -6.436 -2.589) 7.113 5.114 ( 1.344 0.182 -11.716) 11.794 5.152 ( -2.002 -3.011 -11.312) 11.876 5.937 ( 0.726 2.463 6.069) 6.590 5.959 ( -1.383 0.466 4.770) 4.988 6.147 ( 3.056 0.345 0.552) 3.125 6.156 ( 2.017 -1.165 -0.308) 2.350 6.217 ( -1.645 0.216 5.375) 5.625 6.246 ( -3.206 0.661 1.970) 3.821 6.354 ( 0.997 -0.870 -3.206) 3.469 6.385 ( -1.478 -1.927 -4.328) 4.963 6.928 ( 1.074 0.381 7.340) 7.428 6.933 ( 0.718 0.231 7.754) 7.791 7.156 ( 0.691 -0.389 -1.419) 1.626 7.174 ( -0.730 -1.558 -2.072) 2.693 7.335 ( 0.585 3.672 5.710) 6.814 7.351 ( -0.569 4.077 4.402) 6.027 7.423 ( 1.184 -0.966 1.014) 1.834 7.465 ( -2.465 -3.362 0.299) 4.180 8.849 ( 1.760 3.972 13.410) 14.097 8.892 ( -2.169 0.305 13.051) 13.234 9.118 ( 1.081 1.340 10.727) 10.864 9.145 ( -1.437 -0.604 12.159) 12.258 9.300 ( 1.406 -0.988 -4.294) 4.625 9.318 ( 0.267 -0.017 -3.766) 3.776 9.658 ( 0.264 1.882 -3.838) 4.283 9.684 ( -1.319 2.718 -4.515) 5.432 9.737 ( -0.964 1.359 -4.665) 4.953 9.746 ( -1.576 2.550 -5.080) 5.898 9.858 ( 2.270 -0.144 -3.701) 4.344 9.887 ( 0.806 -0.156 -3.203) 3.307 9.975 ( 0.119 1.202 -1.521) 1.942 9.992 ( -0.623 1.436 -2.404) 2.869 10.077 ( 3.106 -5.321 -12.530) 13.963 10.141 ( -2.742 -7.495 -11.642) 14.115 11.433 ( 0.320 0.569 2.977) 3.047 11.438 ( -0.152 -0.010 3.400) 3.404 11.584 ( -0.247 0.414 5.286) 5.308 11.587 ( -0.585 -0.376 4.386) 4.440 11.640 ( 1.155 -0.701 -1.661) 2.141 11.660 ( -0.768 -1.877 -2.434) 3.168 11.796 ( 1.092 -1.362 -2.062) 2.701 11.817 ( -0.844 -3.331 -2.329) 4.151 17.717 ( 0.708 0.956 -7.889) 7.978 17.736 ( -0.935 0.944 -9.136) 9.233 17.865 ( 1.092 -6.021 -13.376) 14.709 17.900 ( -1.497 -7.610 -14.696) 16.617 18.105 ( 1.303 4.694 -6.707) 8.289 18.132 ( -0.235 1.363 -7.498) 7.625 18.255 ( 0.835 -9.217 -12.650) 15.674 18.277 ( -0.654 -9.071 -13.275) 16.092 19.331 ( -0.157 0.907 6.552) 6.616 19.340 ( -0.725 1.001 6.283) 6.404 19.534 ( 1.518 1.306 -3.055) 3.653 19.576 ( -2.259 -2.556 -4.098) 5.332 20.381 ( 1.073 2.021 8.006) 8.327 20.395 ( 0.021 1.869 8.021) 8.236 20.523 ( 1.967 -1.481 0.982) 2.650 20.562 ( -1.630 -4.546 0.376) 4.844 21.491 ( 2.342 2.750 9.967) 10.601 21.544 ( -2.118 -1.567 9.140) 9.512 21.733 ( 0.071 0.977 5.904) 5.984 21.781 ( -3.809 -0.663 5.060) 6.368 21.956 ( 3.194 0.504 -7.409) 8.084 22.006 ( -0.750 -0.055 -7.802) 7.838 22.163 ( 1.730 1.231 -9.319) 9.557 22.198 ( -1.087 -0.577 -9.567) 9.646 ======================= Grid point 108 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 0.000 0.000 -0.710) 0.710 1.192 ( 0.000 0.000 0.710) 0.710 1.219 ( 0.000 0.000 -3.641) 3.641 1.219 ( 0.000 0.000 3.641) 3.641 1.653 ( 0.000 0.000 -11.580) 11.580 1.653 ( 0.000 0.000 11.580) 11.580 1.727 ( 0.000 0.000 -6.376) 6.376 1.727 ( 0.000 0.000 6.376) 6.376 1.937 ( 0.000 0.000 -1.717) 1.717 1.937 ( 0.000 0.000 1.717) 1.717 1.939 ( 0.000 0.000 -2.039) 2.039 1.939 ( 0.000 0.000 2.039) 2.039 2.492 ( 0.000 0.000 -12.014) 12.014 2.492 ( 0.000 0.000 12.014) 12.014 2.643 ( 0.000 0.000 -1.090) 1.090 2.643 ( 0.000 0.000 1.090) 1.090 2.644 ( 0.000 0.000 -7.188) 7.188 2.644 ( 0.000 0.000 7.188) 7.188 2.872 ( 0.000 0.000 -6.566) 6.566 2.872 ( 0.000 0.000 6.566) 6.566 3.051 ( 0.000 0.000 -12.457) 12.457 3.051 ( 0.000 0.000 12.457) 12.457 3.060 ( 0.000 0.000 -22.267) 22.267 3.060 ( 0.000 0.000 22.267) 22.267 3.229 ( 0.000 0.000 -9.425) 9.425 3.229 ( 0.000 0.000 9.425) 9.425 3.553 ( 0.000 0.000 -13.724) 13.724 3.553 ( 0.000 0.000 13.724) 13.724 3.642 ( 0.000 0.000 -3.570) 3.570 3.642 ( 0.000 0.000 3.570) 3.570 3.674 ( 0.000 0.000 -10.194) 10.194 3.674 ( 0.000 0.000 10.194) 10.194 3.726 ( 0.000 0.000 -3.320) 3.320 3.726 ( 0.000 0.000 3.320) 3.320 3.765 ( 0.000 0.000 -6.657) 6.657 3.765 ( 0.000 0.000 6.657) 6.657 4.643 ( 0.000 0.000 -10.726) 10.726 4.643 ( 0.000 0.000 10.726) 10.726 4.901 ( 0.000 0.000 -10.360) 10.360 4.901 ( 0.000 0.000 10.360) 10.360 5.060 ( 0.000 0.000 -6.777) 6.777 5.060 ( 0.000 0.000 6.777) 6.777 5.482 ( 0.000 0.000 -11.176) 11.176 5.482 ( 0.000 0.000 11.176) 11.176 6.044 ( 0.000 0.000 -11.651) 11.651 6.044 ( 0.000 0.000 11.651) 11.651 6.057 ( 0.000 0.000 -3.562) 3.562 6.057 ( 0.000 0.000 3.562) 3.562 6.319 ( 0.000 0.000 -9.278) 9.278 6.319 ( 0.000 0.000 9.278) 9.278 6.420 ( 0.000 0.000 -4.534) 4.534 6.420 ( 0.000 0.000 4.534) 4.534 6.984 ( 0.000 0.000 -7.315) 7.315 6.984 ( 0.000 0.000 7.315) 7.315 7.092 ( 0.000 0.000 -16.284) 16.284 7.092 ( 0.000 0.000 16.284) 16.284 7.243 ( 0.000 0.000 -6.199) 6.199 7.243 ( 0.000 0.000 6.199) 6.199 7.380 ( 0.000 0.000 -12.462) 12.462 7.380 ( 0.000 0.000 12.462) 12.462 8.926 ( 0.000 0.000 -15.144) 15.144 8.926 ( 0.000 0.000 15.144) 15.144 9.025 ( 0.000 0.000 -14.484) 14.484 9.025 ( 0.000 0.000 14.484) 14.484 9.091 ( 0.000 0.000 -8.603) 8.603 9.091 ( 0.000 0.000 8.603) 8.603 9.162 ( 0.000 0.000 -4.552) 4.552 9.162 ( 0.000 0.000 4.552) 4.552 9.746 ( 0.000 0.000 -4.867) 4.867 9.746 ( 0.000 0.000 4.867) 4.867 9.823 ( 0.000 0.000 -7.017) 7.017 9.823 ( 0.000 0.000 7.017) 7.017 10.253 ( 0.000 0.000 -2.948) 2.948 10.253 ( 0.000 0.000 2.948) 2.948 10.310 ( 0.000 0.000 -2.805) 2.805 10.310 ( 0.000 0.000 2.805) 2.805 11.509 ( 0.000 0.000 -3.303) 3.303 11.509 ( 0.000 0.000 3.303) 3.303 11.759 ( 0.000 0.000 -4.335) 4.335 11.759 ( 0.000 0.000 4.335) 4.335 11.817 ( 0.000 0.000 -3.559) 3.559 11.817 ( 0.000 0.000 3.559) 3.559 12.120 ( 0.000 0.000 -2.395) 2.395 12.120 ( 0.000 0.000 2.395) 2.395 18.585 ( 0.000 0.000 -15.343) 15.343 18.585 ( 0.000 0.000 15.343) 15.343 18.734 ( 0.000 0.000 -14.468) 14.468 18.734 ( 0.000 0.000 14.468) 14.468 18.756 ( 0.000 0.000 -16.339) 16.339 18.756 ( 0.000 0.000 16.339) 16.339 18.804 ( 0.000 0.000 -18.895) 18.895 18.804 ( 0.000 0.000 18.895) 18.895 19.051 ( 0.000 0.000 -10.579) 10.579 19.051 ( 0.000 0.000 10.579) 10.579 19.468 ( 0.000 0.000 -11.829) 11.829 19.468 ( 0.000 0.000 11.829) 11.829 20.469 ( 0.000 0.000 -20.282) 20.282 20.469 ( 0.000 0.000 20.282) 20.282 20.557 ( 0.000 0.000 -14.362) 14.362 20.557 ( 0.000 0.000 14.362) 14.362 21.552 ( 0.000 0.000 -12.161) 12.161 21.552 ( 0.000 0.000 12.161) 12.161 21.561 ( 0.000 0.000 -12.409) 12.409 21.561 ( 0.000 0.000 12.409) 12.409 21.833 ( 0.000 0.000 -6.804) 6.804 21.833 ( 0.000 0.000 6.804) 6.804 21.882 ( 0.000 0.000 -4.155) 4.155 21.882 ( 0.000 0.000 4.155) 4.155 ======================= Grid point 110 (42/50) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.486 0.000 -1.972) 2.031 1.196 ( 0.486 0.000 1.972) 2.031 1.210 ( -0.752 0.000 -3.387) 3.469 1.210 ( -0.752 0.000 3.387) 3.469 1.687 ( 3.105 0.000 -9.352) 9.854 1.687 ( 3.105 0.000 9.352) 9.854 1.735 ( -0.518 0.000 -0.923) 1.058 1.735 ( -0.518 0.000 0.923) 1.058 1.911 ( -1.247 0.000 -0.631) 1.397 1.911 ( -1.247 0.000 0.631) 1.397 1.921 ( -1.470 0.000 -2.985) 3.327 1.921 ( -1.470 0.000 2.985) 3.327 2.525 ( 3.198 0.000 -9.523) 10.045 2.525 ( 3.198 0.000 9.523) 10.045 2.601 ( -3.692 0.000 -7.018) 7.930 2.601 ( -3.692 0.000 7.018) 7.930 2.691 ( 4.319 0.000 -0.915) 4.415 2.691 ( 4.319 0.000 0.915) 4.415 2.795 ( -5.595 0.000 -4.304) 7.059 2.795 ( -5.595 0.000 4.304) 7.059 3.052 ( 1.615 0.000 -14.525) 14.614 3.052 ( 1.615 0.000 14.525) 14.614 3.085 ( -0.812 0.000 -15.877) 15.898 3.085 ( -0.812 0.000 15.877) 15.898 3.315 ( 7.813 0.000 -13.297) 15.423 3.315 ( 7.813 0.000 13.297) 15.423 3.473 ( -6.924 0.000 -14.028) 15.644 3.473 ( -6.924 0.000 14.028) 15.644 3.652 ( 1.139 0.000 -0.892) 1.447 3.652 ( 1.139 0.000 0.892) 1.447 3.676 ( -0.683 0.000 -4.489) 4.541 3.676 ( -0.683 0.000 4.489) 4.541 3.739 ( 1.012 0.000 -2.376) 2.583 3.739 ( 1.012 0.000 2.376) 2.583 3.756 ( -0.693 0.000 -2.420) 2.518 3.756 ( -0.693 0.000 2.420) 2.518 4.674 ( 3.206 0.000 -10.306) 10.793 4.674 ( 3.206 0.000 10.306) 10.793 4.776 ( -7.006 0.000 -9.589) 11.875 4.776 ( -7.006 0.000 9.589) 11.875 5.222 ( 10.535 0.000 -8.695) 13.659 5.222 ( 10.535 0.000 8.695) 13.659 5.406 ( -7.176 0.000 -10.340) 12.586 5.406 ( -7.176 0.000 10.340) 12.586 6.061 ( 1.246 0.000 -10.245) 10.321 6.061 ( 1.246 0.000 10.245) 10.321 6.070 ( 0.615 0.000 -6.388) 6.417 6.070 ( 0.615 0.000 6.388) 6.417 6.321 ( 0.881 0.000 -6.968) 7.024 6.321 ( 0.881 0.000 6.968) 7.024 6.373 ( -3.726 0.000 -4.557) 5.886 6.373 ( -3.726 0.000 4.557) 5.886 7.015 ( 3.505 0.000 -7.689) 8.450 7.015 ( 3.505 0.000 7.689) 8.450 7.094 ( -2.634 0.000 -10.689) 11.008 7.094 ( -2.634 0.000 10.689) 11.008 7.262 ( 3.720 0.000 -10.144) 10.805 7.262 ( 3.720 0.000 10.144) 10.805 7.348 ( -3.385 0.000 -12.490) 12.940 7.348 ( -3.385 0.000 12.490) 12.940 8.945 ( 1.836 0.000 -14.863) 14.976 8.945 ( 1.836 0.000 14.863) 14.976 8.991 ( -2.501 0.000 -14.373) 14.589 8.991 ( -2.501 0.000 14.373) 14.589 9.119 ( 1.921 0.000 -7.800) 8.033 9.119 ( 1.921 0.000 7.800) 8.033 9.151 ( -1.134 0.000 -5.620) 5.733 9.151 ( -1.134 0.000 5.620) 5.733 9.766 ( 1.845 0.000 -5.275) 5.588 9.766 ( 1.845 0.000 5.275) 5.588 9.805 ( -1.684 0.000 -6.352) 6.571 9.805 ( -1.684 0.000 6.352) 6.571 10.262 ( 0.955 0.000 -2.989) 3.138 10.262 ( 0.955 0.000 2.989) 3.138 10.290 ( -1.603 0.000 -2.900) 3.313 10.290 ( -1.603 0.000 2.900) 3.313 11.549 ( 3.779 0.000 -3.517) 5.162 11.549 ( 3.779 0.000 3.517) 5.162 11.648 ( -5.969 0.000 -3.931) 7.147 11.648 ( -5.969 0.000 3.931) 7.147 11.944 ( 7.362 0.000 -3.428) 8.121 11.944 ( 7.362 0.000 3.428) 8.121 12.070 ( -4.801 0.000 -2.746) 5.531 12.070 ( -4.801 0.000 2.746) 5.531 18.616 ( 3.050 0.000 -15.360) 15.659 18.616 ( 3.050 0.000 15.360) 15.659 18.700 ( -4.658 0.000 -16.293) 16.946 18.700 ( -4.658 0.000 16.293) 16.946 18.749 ( 0.215 0.000 -13.861) 13.863 18.749 ( 0.215 0.000 13.861) 13.863 18.762 ( -1.089 0.000 -15.722) 15.760 18.762 ( -1.089 0.000 15.722) 15.760 19.186 ( 10.259 0.000 -7.753) 12.859 19.186 ( 10.259 0.000 7.753) 12.859 19.381 ( -8.089 0.000 -9.890) 12.776 19.381 ( -8.089 0.000 9.890) 12.776 20.494 ( 2.176 0.000 -18.326) 18.455 20.494 ( 2.176 0.000 18.326) 18.455 20.538 ( -1.828 0.000 -15.455) 15.563 20.538 ( -1.828 0.000 15.455) 15.563 21.554 ( 0.227 0.000 -12.128) 12.130 21.554 ( 0.227 0.000 12.128) 12.130 21.559 ( -0.204 0.000 -12.252) 12.254 21.559 ( -0.204 0.000 12.252) 12.254 21.845 ( 1.101 0.000 -6.040) 6.139 21.845 ( 1.101 0.000 6.040) 6.139 21.870 ( -1.105 0.000 -4.722) 4.850 21.870 ( -1.105 0.000 4.722) 4.850 ======================= Grid point 114 (43/50) ======================= q-point: ( 0.00 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 -2.449 -2.130) 3.246 1.166 ( 0.000 -2.449 2.130) 3.246 1.228 ( 0.000 0.608 -2.581) 2.651 1.228 ( 0.000 0.608 2.581) 2.651 1.620 ( 0.000 -2.131 -10.729) 10.939 1.620 ( 0.000 -2.131 10.729) 10.939 1.679 ( 0.000 -4.001 -7.632) 8.617 1.679 ( 0.000 -4.001 7.632) 8.617 1.958 ( 0.000 1.544 -6.370) 6.555 1.958 ( 0.000 1.544 6.370) 6.555 1.974 ( 0.000 2.663 -0.553) 2.720 1.974 ( 0.000 2.663 0.553) 2.720 2.446 ( 0.000 -3.088 -8.446) 8.993 2.446 ( 0.000 -3.088 8.446) 8.993 2.631 ( 0.000 -2.382 -4.575) 5.158 2.631 ( 0.000 -2.382 4.575) 5.158 2.666 ( 0.000 1.519 -5.252) 5.467 2.666 ( 0.000 1.519 5.252) 5.467 2.888 ( 0.000 1.416 -6.062) 6.225 2.888 ( 0.000 1.416 6.062) 6.225 2.978 ( 0.000 -5.673 -10.991) 12.369 2.978 ( 0.000 -5.673 10.991) 12.369 3.147 ( 0.000 7.532 -16.884) 18.488 3.147 ( 0.000 7.532 16.884) 18.488 3.219 ( 0.000 -0.730 -9.150) 9.179 3.219 ( 0.000 -0.730 9.150) 9.179 3.540 ( 0.000 0.321 -8.101) 8.107 3.540 ( 0.000 0.321 8.101) 8.107 3.669 ( 0.000 2.236 -3.259) 3.952 3.669 ( 0.000 2.236 3.259) 3.952 3.726 ( 0.000 4.573 -9.617) 10.649 3.726 ( 0.000 4.573 9.617) 10.649 3.787 ( 0.000 5.407 -8.590) 10.151 3.787 ( 0.000 5.407 8.590) 10.151 3.847 ( 0.000 6.724 -8.071) 10.505 3.847 ( 0.000 6.724 8.070) 10.505 4.668 ( 0.000 1.674 -8.860) 9.017 4.668 ( 0.000 1.674 8.860) 9.017 4.864 ( 0.000 -3.245 -9.902) 10.420 4.864 ( 0.000 -3.245 9.902) 10.420 5.066 ( 0.000 0.003 -5.938) 5.938 5.066 ( 0.000 0.003 5.938) 5.938 5.405 ( 0.000 -6.976 -10.873) 12.918 5.405 ( 0.000 -6.976 10.873) 12.918 6.033 ( 0.000 -1.730 -4.223) 4.564 6.033 ( 0.000 -1.730 4.223) 4.564 6.043 ( 0.000 0.099 -13.008) 13.008 6.043 ( 0.000 0.099 13.008) 13.008 6.314 ( 0.000 -0.619 -8.533) 8.555 6.314 ( 0.000 -0.619 8.533) 8.555 6.397 ( 0.000 -2.151 -4.594) 5.073 6.397 ( 0.000 -2.151 4.594) 5.073 7.031 ( 0.000 3.789 -7.266) 8.194 7.031 ( 0.000 3.789 7.266) 8.194 7.073 ( 0.000 -1.485 -14.148) 14.226 7.073 ( 0.000 -1.485 14.148) 14.226 7.256 ( 0.000 1.286 -5.217) 5.373 7.256 ( 0.000 1.286 5.217) 5.373 7.392 ( 0.000 1.104 -11.434) 11.488 7.392 ( 0.000 1.104 11.434) 11.488 8.922 ( 0.000 0.033 -13.808) 13.808 8.922 ( 0.000 0.033 13.808) 13.808 9.038 ( 0.000 1.402 -13.421) 13.494 9.038 ( 0.000 1.402 13.421) 13.494 9.126 ( 0.000 3.163 -6.582) 7.303 9.126 ( 0.000 3.163 6.582) 7.303 9.206 ( 0.000 3.996 -3.118) 5.068 9.206 ( 0.000 3.996 3.118) 5.068 9.767 ( 0.000 1.864 -4.721) 5.076 9.767 ( 0.000 1.864 4.721) 5.076 9.799 ( 0.000 -2.141 -7.005) 7.325 9.799 ( 0.000 -2.141 7.005) 7.325 10.220 ( 0.000 -3.236 -3.916) 5.080 10.220 ( 0.000 -3.236 3.916) 5.080 10.294 ( 0.000 -1.560 -4.038) 4.329 10.294 ( 0.000 -1.560 4.038) 4.329 11.505 ( 0.000 -0.359 -3.767) 3.784 11.505 ( 0.000 -0.359 3.767) 3.784 11.731 ( 0.000 -2.648 -5.136) 5.779 11.731 ( 0.000 -2.648 5.136) 5.779 11.807 ( 0.000 -0.971 -3.617) 3.745 11.807 ( 0.000 -0.971 3.617) 3.745 12.075 ( 0.000 -4.133 -3.921) 5.696 12.075 ( 0.000 -4.133 3.921) 5.696 18.447 ( 0.000 -12.575 -14.614) 19.280 18.447 ( 0.000 -12.575 14.614) 19.280 18.511 ( 0.000 -16.474 -3.980) 16.948 18.511 ( 0.000 -16.474 3.980) 16.948 18.670 ( 0.000 -7.812 -8.165) 11.300 18.670 ( 0.000 -7.812 8.165) 11.300 18.678 ( 0.000 -11.005 -17.737) 20.874 18.678 ( 0.000 -11.005 17.737) 20.874 19.186 ( 0.000 8.098 -11.059) 13.707 19.186 ( 0.000 8.098 11.059) 13.707 19.490 ( 0.000 1.633 -11.472) 11.588 19.490 ( 0.000 1.633 11.472) 11.588 20.459 ( 0.000 -0.684 -18.494) 18.506 20.459 ( 0.000 -0.684 18.494) 18.506 20.579 ( 0.000 1.625 -13.878) 13.973 20.579 ( 0.000 1.625 13.878) 13.973 21.565 ( 0.000 1.165 -11.869) 11.926 21.565 ( 0.000 1.165 11.869) 11.926 21.617 ( 0.000 5.024 -10.694) 11.815 21.617 ( 0.000 5.024 10.694) 11.815 21.857 ( 0.000 1.026 -3.058) 3.226 21.857 ( 0.000 1.026 3.058) 3.226 21.912 ( 0.000 3.380 -2.553) 4.236 21.912 ( 0.000 3.380 2.553) 4.236 ======================= Grid point 116 (44/50) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 1.296 -1.696 -2.183) 3.053 1.179 ( 1.296 -1.696 2.183) 3.053 1.210 ( -1.562 -0.175 -2.543) 2.990 1.210 ( -1.562 -0.175 2.543) 2.990 1.644 ( 2.317 -2.864 -8.709) 9.456 1.644 ( 2.317 -2.864 8.709) 9.456 1.683 ( -0.638 -3.859 -7.046) 8.058 1.683 ( -0.638 -3.859 7.046) 8.058 1.949 ( -0.155 2.577 -3.937) 4.708 1.949 ( -0.155 2.577 3.937) 4.708 1.963 ( -1.058 2.948 -0.966) 3.277 1.963 ( -1.058 2.948 0.966) 3.277 2.468 ( 2.691 -3.808 -7.432) 8.773 2.468 ( 2.691 -3.808 7.432) 8.773 2.555 ( -5.402 -3.799 -6.635) 9.361 2.555 ( -5.402 -3.799 6.635) 9.361 2.732 ( 5.283 2.384 -6.363) 8.607 2.732 ( 5.283 2.384 6.363) 8.607 2.842 ( -4.928 2.682 -6.226) 8.381 2.842 ( -4.928 2.682 6.226) 8.381 3.009 ( 4.251 -3.425 -8.336) 9.964 3.009 ( 4.251 -3.425 8.336) 9.964 3.107 ( -4.570 1.553 -9.539) 10.691 3.107 ( -4.570 1.553 9.539) 10.691 3.313 ( 8.041 1.220 -12.563) 14.965 3.313 ( 8.041 1.220 12.563) 14.965 3.466 ( -6.502 0.687 -9.888) 11.854 3.466 ( -6.502 0.687 9.888) 11.854 3.690 ( 1.923 3.238 -3.066) 4.856 3.690 ( 1.923 3.238 3.066) 4.856 3.727 ( -1.010 3.988 -4.664) 6.219 3.727 ( -1.010 3.988 4.664) 6.219 3.803 ( 1.561 5.750 -7.889) 9.886 3.803 ( 1.561 5.750 7.889) 9.886 3.833 ( -1.158 6.775 -7.099) 9.881 3.833 ( -1.158 6.775 7.099) 9.881 4.691 ( 2.484 1.080 -8.789) 9.196 4.691 ( 2.484 1.080 8.789) 9.196 4.773 ( -5.596 -0.661 -8.827) 10.472 4.773 ( -5.596 -0.661 8.827) 10.472 5.190 ( 8.652 -3.067 -7.967) 12.155 5.190 ( 8.652 -3.067 7.967) 12.155 5.343 ( -5.950 -5.823 -9.934) 12.961 5.343 ( -5.950 -5.823 9.934) 12.961 6.047 ( 1.173 -1.371 -3.419) 3.866 6.047 ( 1.173 -1.371 3.419) 3.866 6.056 ( 0.560 -0.548 -8.043) 8.081 6.056 ( 0.560 -0.548 8.043) 8.081 6.312 ( 0.611 -0.888 -6.636) 6.723 6.312 ( 0.611 -0.888 6.636) 6.723 6.356 ( -3.220 -1.487 -4.366) 5.625 6.356 ( -3.220 -1.487 4.366) 5.625 7.048 ( 2.427 2.521 -7.176) 7.984 7.048 ( 2.427 2.521 7.176) 7.984 7.096 ( -0.708 0.189 -9.433) 9.461 7.096 ( -0.708 0.189 9.433) 9.461 7.271 ( 2.976 1.033 -7.338) 7.985 7.271 ( 2.976 1.033 7.338) 7.985 7.353 ( -3.755 0.604 -10.553) 11.218 7.353 ( -3.755 0.604 10.553) 11.218 8.945 ( 2.108 0.273 -13.614) 13.779 8.945 ( 2.108 0.273 13.614) 13.779 8.998 ( -2.937 0.918 -13.261) 13.613 8.998 ( -2.937 0.918 13.261) 13.613 9.159 ( 2.195 3.542 -5.883) 7.209 9.159 ( 2.195 3.542 5.883) 7.209 9.194 ( -1.217 3.916 -3.996) 5.725 9.194 ( -1.217 3.916 3.996) 5.725 9.777 ( 0.813 0.826 -5.042) 5.173 9.777 ( 0.813 0.826 5.042) 5.173 9.793 ( -0.645 -1.195 -6.216) 6.363 9.793 ( -0.645 -1.195 6.216) 6.363 10.234 ( 1.411 -2.713 -3.967) 5.009 10.234 ( 1.411 -2.713 3.967) 5.009 10.271 ( -1.962 -1.847 -4.011) 4.832 10.271 ( -1.962 -1.847 4.011) 4.832 11.542 ( 3.501 -0.665 -3.873) 5.263 11.542 ( 3.501 -0.665 3.873) 5.263 11.634 ( -5.547 -1.351 -4.261) 7.124 11.634 ( -5.547 -1.351 4.261) 7.124 11.917 ( 6.667 -2.534 -4.175) 8.264 11.917 ( 6.667 -2.534 4.175) 8.264 12.031 ( -4.315 -3.662 -4.042) 6.954 12.031 ( -4.315 -3.662 4.042) 6.954 18.463 ( 1.474 -13.129 -12.051) 17.882 18.463 ( 1.474 -13.129 12.051) 17.882 18.496 ( -1.505 -14.862 -6.694) 16.369 18.496 ( -1.505 -14.862 6.694) 16.369 18.663 ( -0.095 -9.568 -15.305) 18.050 18.663 ( -0.095 -9.568 15.305) 18.050 18.671 ( -0.610 -9.277 -10.693) 14.170 18.671 ( -0.610 -9.277 10.693) 14.170 19.266 ( 7.071 5.847 -10.171) 13.698 19.266 ( 7.071 5.847 10.171) 13.698 19.416 ( -6.736 2.794 -10.533) 12.811 19.416 ( -6.736 2.794 10.533) 12.811 20.493 ( 2.918 -0.100 -16.838) 17.089 20.493 ( 2.918 -0.100 16.838) 17.089 20.552 ( -2.503 1.047 -14.624) 14.874 20.552 ( -2.503 1.047 14.624) 14.874 21.578 ( 1.223 2.049 -11.513) 11.758 21.578 ( 1.223 2.049 11.513) 11.758 21.604 ( -1.168 3.959 -10.916) 11.671 21.604 ( -1.168 3.959 10.916) 11.671 21.870 ( 1.255 1.732 -2.691) 3.438 21.870 ( 1.255 1.732 2.691) 3.438 21.898 ( -1.287 2.887 -2.438) 3.992 21.898 ( -1.287 2.887 2.438) 3.992 ======================= Grid point 120 (45/50) ======================= q-point: ( 0.00 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 -3.229 -4.608) 5.627 1.103 ( 0.000 -3.229 4.608) 5.627 1.221 ( 0.000 -1.884 -2.183) 2.884 1.221 ( 0.000 -1.884 2.183) 2.884 1.599 ( 0.000 0.161 -7.720) 7.722 1.599 ( 0.000 0.161 7.720) 7.722 1.605 ( 0.000 -2.364 -5.022) 5.551 1.605 ( 0.000 -2.364 5.022) 5.551 1.994 ( 0.000 1.975 -6.509) 6.802 1.994 ( 0.000 1.975 6.508) 6.802 2.016 ( 0.000 1.174 -3.324) 3.525 2.016 ( 0.000 1.174 3.324) 3.525 2.398 ( 0.000 -1.224 -4.653) 4.811 2.398 ( 0.000 -1.224 4.653) 4.811 2.554 ( 0.000 -4.329 -2.771) 5.140 2.554 ( 0.000 -4.329 2.771) 5.140 2.656 ( 0.000 -3.241 -3.160) 4.527 2.656 ( 0.000 -3.241 3.160) 4.527 2.857 ( 0.000 -4.032 -5.366) 6.712 2.857 ( 0.000 -4.032 5.366) 6.712 2.951 ( 0.000 3.000 -6.453) 7.116 2.951 ( 0.000 3.000 6.453) 7.116 3.223 ( 0.000 1.851 -6.778) 7.026 3.223 ( 0.000 1.851 6.778) 7.026 3.295 ( 0.000 5.753 -5.791) 8.163 3.295 ( 0.000 5.753 5.791) 8.163 3.579 ( 0.000 2.524 -3.377) 4.217 3.579 ( 0.000 2.524 3.377) 4.217 3.746 ( 0.000 5.535 -7.672) 9.460 3.746 ( 0.000 5.535 7.671) 9.460 3.834 ( 0.000 5.476 -8.257) 9.908 3.834 ( 0.000 5.476 8.257) 9.908 3.915 ( 0.000 6.503 -6.426) 9.142 3.915 ( 0.000 6.503 6.426) 9.142 3.992 ( 0.000 6.803 -8.942) 11.236 3.992 ( 0.000 6.803 8.942) 11.236 4.658 ( 0.000 -3.354 -1.118) 3.535 4.658 ( 0.000 -3.354 1.118) 3.535 4.812 ( 0.000 -0.844 -6.190) 6.247 4.812 ( 0.000 -0.844 6.190) 6.247 5.030 ( 0.000 -3.872 -3.833) 5.449 5.030 ( 0.000 -3.872 3.833) 5.449 5.232 ( 0.000 -9.304 -7.554) 11.984 5.232 ( 0.000 -9.304 7.554) 11.984 6.024 ( 0.000 1.456 -5.209) 5.409 6.024 ( 0.000 1.456 5.209) 5.409 6.058 ( 0.000 1.490 -15.004) 15.078 6.058 ( 0.000 1.490 15.004) 15.078 6.292 ( 0.000 -1.473 -8.883) 9.004 6.292 ( 0.000 -1.473 8.883) 9.004 6.341 ( 0.000 -3.127 -4.696) 5.642 6.341 ( 0.000 -3.127 4.696) 5.642 7.049 ( 0.000 -0.592 -10.246) 10.263 7.049 ( 0.000 -0.592 10.246) 10.263 7.094 ( 0.000 1.743 -6.620) 6.846 7.094 ( 0.000 1.743 6.620) 6.846 7.298 ( 0.000 2.855 -4.482) 5.314 7.298 ( 0.000 2.855 4.482) 5.314 7.420 ( 0.000 1.535 -9.742) 9.863 7.420 ( 0.000 1.535 9.742) 9.863 8.941 ( 0.000 2.004 -12.634) 12.792 8.941 ( 0.000 2.004 12.634) 12.792 9.084 ( 0.000 2.856 -11.320) 11.675 9.084 ( 0.000 2.856 11.320) 11.675 9.206 ( 0.000 4.431 -5.235) 6.858 9.206 ( 0.000 4.431 5.235) 6.858 9.311 ( 0.000 6.091 -4.050) 7.314 9.311 ( 0.000 6.091 4.050) 7.314 9.750 ( 0.000 -2.320 -6.936) 7.314 9.750 ( 0.000 -2.320 6.936) 7.314 9.807 ( 0.000 1.630 -4.254) 4.556 9.807 ( 0.000 1.630 4.254) 4.556 10.125 ( 0.000 -5.933 -5.447) 8.055 10.125 ( 0.000 -5.933 5.447) 8.055 10.243 ( 0.000 -3.571 -5.556) 6.605 10.243 ( 0.000 -3.571 5.556) 6.605 11.498 ( 0.000 -0.269 -4.299) 4.308 11.498 ( 0.000 -0.269 4.299) 4.308 11.660 ( 0.000 -3.947 -6.123) 7.285 11.660 ( 0.000 -3.947 6.123) 7.285 11.779 ( 0.000 -1.792 -3.862) 4.257 11.779 ( 0.000 -1.792 3.862) 4.257 11.967 ( 0.000 -6.098 -5.504) 8.215 11.967 ( 0.000 -6.098 5.504) 8.215 18.136 ( 0.000 -16.309 -12.830) 20.751 18.136 ( 0.000 -16.309 12.830) 20.751 18.164 ( 0.000 -16.618 -6.164) 17.725 18.164 ( 0.000 -16.618 6.164) 17.725 18.424 ( 0.000 -12.686 -14.913) 19.579 18.424 ( 0.000 -12.686 14.913) 19.579 18.463 ( 0.000 -11.655 -6.783) 13.485 18.463 ( 0.000 -11.655 6.783) 13.485 19.318 ( 0.000 4.903 -7.984) 9.370 19.318 ( 0.000 4.903 7.984) 9.370 19.515 ( 0.000 0.626 -10.655) 10.673 19.515 ( 0.000 0.626 10.655) 10.673 20.450 ( 0.000 -0.106 -13.211) 13.212 20.450 ( 0.000 -0.106 13.211) 13.212 20.600 ( 0.000 0.115 -11.909) 11.909 20.600 ( 0.000 0.115 11.909) 11.909 21.597 ( 0.000 1.916 -13.180) 13.319 21.597 ( 0.000 1.916 13.180) 13.319 21.738 ( 0.000 6.292 -11.624) 13.218 21.738 ( 0.000 6.292 11.624) 13.218 21.859 ( 0.000 -0.731 -5.674) 5.721 21.859 ( 0.000 -0.731 5.674) 5.721 21.988 ( 0.000 3.088 -6.905) 7.564 21.988 ( 0.000 3.088 6.905) 7.564 ======================= Grid point 122 (46/50) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 2.512 -2.882 -4.099) 5.605 1.130 ( 2.512 -2.882 4.099) 5.605 1.189 ( -2.842 -2.230 -2.910) 4.639 1.189 ( -2.842 -2.230 2.910) 4.639 1.606 ( 1.109 -0.817 -4.322) 4.536 1.606 ( 1.109 -0.817 4.322) 4.536 1.620 ( 0.221 -1.651 -4.648) 4.937 1.620 ( 0.221 -1.651 4.648) 4.937 1.993 ( 0.495 1.855 -3.594) 4.074 1.993 ( 0.495 1.855 3.594) 4.074 2.012 ( -0.778 1.710 -2.892) 3.449 2.012 ( -0.778 1.710 2.892) 3.449 2.406 ( 1.625 -1.984 -4.475) 5.158 2.406 ( 1.625 -1.984 4.475) 5.158 2.477 ( -5.049 -3.303 -4.110) 7.301 2.477 ( -5.049 -3.303 4.110) 7.301 2.731 ( 5.349 -3.134 -5.165) 8.069 2.731 ( 5.349 -3.134 5.165) 8.069 2.831 ( -3.877 -3.944 -7.304) 9.161 2.831 ( -3.877 -3.944 7.304) 9.161 2.997 ( 5.746 2.930 -0.750) 6.493 2.997 ( 5.746 2.930 0.750) 6.493 3.137 ( -7.008 2.282 -4.650) 8.715 3.137 ( -7.008 2.282 4.650) 8.715 3.379 ( 6.713 4.095 -5.217) 9.437 3.379 ( 6.713 4.095 5.217) 9.437 3.514 ( -5.958 3.242 -3.977) 7.863 3.514 ( -5.958 3.242 3.977) 7.863 3.773 ( 2.668 4.821 -4.476) 7.099 3.773 ( 2.668 4.821 4.475) 7.099 3.826 ( -1.844 5.322 -4.015) 6.917 3.826 ( -1.844 5.322 4.015) 6.917 3.942 ( 2.568 7.039 -4.937) 8.973 3.942 ( 2.568 7.039 4.937) 8.973 3.984 ( -1.194 7.129 -4.334) 8.428 3.984 ( -1.194 7.129 4.334) 8.428 4.680 ( 2.293 -2.617 -1.598) 3.829 4.680 ( 2.293 -2.617 1.598) 3.829 4.749 ( -4.381 -1.303 -3.662) 5.857 4.749 ( -4.381 -1.303 3.663) 5.857 5.103 ( 5.332 -5.290 -5.220) 9.147 5.103 ( 5.332 -5.290 5.220) 9.147 5.196 ( -3.477 -7.974 -6.882) 11.093 5.196 ( -3.477 -7.974 6.882) 11.093 6.038 ( 1.264 1.018 -5.818) 6.040 6.038 ( 1.264 1.018 5.818) 6.040 6.059 ( -0.409 1.021 -10.687) 10.743 6.059 ( -0.409 1.021 10.687) 10.743 6.287 ( 0.367 -1.447 -6.618) 6.784 6.287 ( 0.367 -1.447 6.618) 6.784 6.317 ( -2.038 -2.206 -3.988) 4.992 6.317 ( -2.038 -2.206 3.988) 4.992 7.079 ( 2.299 0.260 -6.688) 7.077 7.079 ( 2.299 0.260 6.688) 7.077 7.106 ( 0.147 0.590 -5.687) 5.719 7.106 ( 0.147 0.590 5.687) 5.719 7.309 ( 1.871 2.690 -4.890) 5.886 7.309 ( 1.871 2.690 4.890) 5.886 7.376 ( -3.816 1.640 -8.074) 9.080 7.376 ( -3.816 1.641 8.074) 9.080 8.968 ( 2.619 2.212 -12.398) 12.863 8.968 ( 2.619 2.212 12.398) 12.863 9.035 ( -3.643 2.646 -11.695) 12.532 9.035 ( -3.643 2.646 11.695) 12.532 9.248 ( 2.929 4.890 -4.896) 7.514 9.248 ( 2.929 4.890 4.896) 7.514 9.296 ( -1.632 5.747 -4.288) 7.354 9.296 ( -1.632 5.747 4.288) 7.354 9.761 ( 1.114 -1.686 -5.946) 6.280 9.761 ( 1.114 -1.686 5.946) 6.280 9.789 ( -1.468 0.193 -4.482) 4.720 9.789 ( -1.468 0.193 4.482) 4.720 10.156 ( 2.752 -4.843 -5.275) 7.672 10.156 ( 2.752 -4.843 5.275) 7.672 10.214 ( -2.622 -3.759 -5.369) 7.059 10.214 ( -2.622 -3.759 5.369) 7.059 11.526 ( 2.685 -0.809 -4.402) 5.219 11.526 ( 2.685 -0.809 4.402) 5.219 11.597 ( -4.208 -2.164 -4.966) 6.859 11.597 ( -4.208 -2.164 4.966) 6.859 11.850 ( 4.870 -3.792 -4.931) 7.900 11.850 ( 4.870 -3.792 4.931) 7.900 11.934 ( -3.191 -5.465 -5.404) 8.322 11.934 ( -3.191 -5.465 5.404) 8.322 18.151 ( 1.291 -16.140 -8.612) 18.339 18.151 ( 1.291 -16.140 8.611) 18.339 18.169 ( -0.082 -16.334 -4.773) 17.017 18.169 ( -0.082 -16.334 4.774) 17.017 18.418 ( 0.105 -12.610 -14.108) 18.923 18.418 ( 0.105 -12.610 14.108) 18.923 18.441 ( -1.786 -12.149 -9.509) 15.531 18.441 ( -1.786 -12.149 9.509) 15.531 19.368 ( 4.538 3.833 -8.608) 10.459 19.368 ( 4.538 3.833 8.608) 10.459 19.466 ( -4.434 1.731 -9.913) 10.996 19.466 ( -4.434 1.731 9.913) 10.996 20.491 ( 3.565 -0.105 -12.573) 13.069 20.491 ( 3.565 -0.105 12.573) 13.069 20.565 ( -3.253 0.029 -11.958) 12.393 20.565 ( -3.253 0.029 11.958) 12.393 21.625 ( 2.695 2.335 -12.415) 12.917 21.625 ( 2.695 2.335 12.415) 12.917 21.691 ( -3.547 3.934 -11.194) 12.384 21.691 ( -3.547 3.934 11.194) 12.384 21.903 ( 3.292 1.497 -5.345) 6.453 21.903 ( 3.292 1.497 5.345) 6.453 21.963 ( -2.370 2.800 -6.274) 7.268 21.963 ( -2.370 2.800 6.274) 7.268 ======================= Grid point 126 (47/50) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 -1.554 -4.980) 5.217 1.052 ( 0.000 -1.554 4.980) 5.217 1.153 ( 0.000 -4.143 -2.973) 5.099 1.153 ( 0.000 -4.143 2.973) 5.099 1.592 ( 0.000 0.612 -2.462) 2.537 1.592 ( 0.000 0.612 2.462) 2.537 1.614 ( 0.000 0.826 -3.642) 3.735 1.614 ( 0.000 0.826 3.642) 3.735 2.030 ( 0.000 0.777 -5.031) 5.091 2.030 ( 0.000 0.777 5.031) 5.091 2.037 ( 0.000 2.114 -4.321) 4.810 2.037 ( 0.000 2.114 4.321) 4.810 2.398 ( 0.000 0.825 -3.438) 3.536 2.398 ( 0.000 0.825 3.438) 3.536 2.484 ( 0.000 -1.781 -3.351) 3.795 2.484 ( 0.000 -1.781 3.351) 3.795 2.560 ( 0.000 -5.223 -3.028) 6.037 2.560 ( 0.000 -5.223 3.028) 6.037 2.762 ( 0.000 -5.888 -6.499) 8.770 2.762 ( 0.000 -5.888 6.499) 8.770 3.030 ( 0.000 5.000 -4.697) 6.861 3.030 ( 0.000 5.000 4.697) 6.861 3.311 ( 0.000 6.527 -2.186) 6.883 3.311 ( 0.000 6.527 2.186) 6.883 3.364 ( 0.000 0.589 -5.273) 5.306 3.364 ( 0.000 0.589 5.273) 5.306 3.608 ( 0.000 0.136 -1.807) 1.812 3.608 ( 0.000 0.136 1.807) 1.812 3.867 ( 0.000 5.414 -10.078) 11.440 3.867 ( 0.000 5.414 10.078) 11.440 3.934 ( 0.000 4.084 -5.525) 6.871 3.934 ( 0.000 4.084 5.525) 6.871 4.020 ( 0.000 3.217 -1.639) 3.611 4.020 ( 0.000 3.217 1.639) 3.611 4.083 ( 0.000 1.267 -8.722) 8.813 4.083 ( 0.000 1.267 8.722) 8.813 4.602 ( 0.000 -0.260 -2.449) 2.462 4.602 ( 0.000 -0.260 2.449) 2.462 4.815 ( 0.000 1.030 -8.836) 8.896 4.815 ( 0.000 1.030 8.836) 8.896 4.917 ( 0.000 -6.996 -1.526) 7.161 4.917 ( 0.000 -6.996 1.526) 7.161 5.055 ( 0.000 -7.270 -7.368) 10.350 5.055 ( 0.000 -7.270 7.368) 10.350 6.070 ( 0.000 1.663 -5.344) 5.597 6.070 ( 0.000 1.663 5.344) 5.597 6.085 ( 0.000 0.283 -11.853) 11.856 6.085 ( 0.000 0.283 11.853) 11.856 6.275 ( 0.000 0.619 -7.602) 7.627 6.275 ( 0.000 0.619 7.602) 7.627 6.293 ( 0.000 -0.674 -3.671) 3.733 6.293 ( 0.000 -0.674 3.672) 3.733 7.049 ( 0.000 0.455 -7.242) 7.256 7.049 ( 0.000 0.455 7.242) 7.256 7.102 ( 0.000 -0.646 -7.243) 7.272 7.102 ( 0.000 -0.647 7.243) 7.272 7.361 ( 0.000 3.047 -3.963) 4.999 7.361 ( 0.000 3.047 3.963) 4.999 7.447 ( 0.000 0.907 -7.543) 7.597 7.447 ( 0.000 0.907 7.543) 7.597 9.006 ( 0.000 4.208 -11.750) 12.481 9.006 ( 0.000 4.208 11.750) 12.481 9.136 ( 0.000 1.747 -8.977) 9.146 9.136 ( 0.000 1.747 8.977) 9.146 9.301 ( 0.000 4.935 -7.713) 9.157 9.301 ( 0.000 4.935 7.713) 9.157 9.443 ( 0.000 6.439 -9.941) 11.845 9.443 ( 0.000 6.439 9.941) 11.845 9.712 ( 0.000 -1.521 -6.601) 6.774 9.712 ( 0.000 -1.521 6.601) 6.774 9.821 ( 0.000 -0.453 -3.196) 3.228 9.821 ( 0.000 -0.453 3.196) 3.228 9.999 ( 0.000 -5.482 -5.058) 7.459 9.999 ( 0.000 -5.482 5.058) 7.459 10.148 ( 0.000 -5.713 -5.777) 8.124 10.148 ( 0.000 -5.713 5.777) 8.124 11.498 ( 0.000 0.322 -4.413) 4.424 11.498 ( 0.000 0.322 4.413) 4.424 11.585 ( 0.000 -3.176 -5.981) 6.772 11.585 ( 0.000 -3.176 5.981) 6.772 11.740 ( 0.000 -1.780 -4.126) 4.493 11.740 ( 0.000 -1.780 4.126) 4.493 11.844 ( 0.000 -5.613 -5.532) 7.881 11.844 ( 0.000 -5.613 5.532) 7.881 17.839 ( 0.000 -11.913 -8.880) 14.858 17.839 ( 0.000 -11.913 8.880) 14.858 17.866 ( 0.000 -12.139 -7.949) 14.510 17.866 ( 0.000 -12.139 7.949) 14.510 18.196 ( 0.000 -9.082 -10.551) 13.922 18.196 ( 0.000 -9.082 10.551) 13.922 18.235 ( 0.000 -9.947 -8.237) 12.915 18.235 ( 0.000 -9.947 8.237) 12.915 19.395 ( 0.000 2.982 -4.867) 5.708 19.395 ( 0.000 2.982 4.867) 5.708 19.513 ( 0.000 -0.745 -8.889) 8.920 19.513 ( 0.000 -0.745 8.889) 8.920 20.456 ( 0.000 0.734 -7.000) 7.038 20.456 ( 0.000 0.734 7.000) 7.038 20.580 ( 0.000 -2.000 -8.535) 8.767 20.580 ( 0.000 -2.000 8.535) 8.767 21.641 ( 0.000 2.479 -12.036) 12.288 21.641 ( 0.000 2.479 12.036) 12.288 21.826 ( 0.000 -2.445 -8.568) 8.910 21.826 ( 0.000 -2.445 8.568) 8.910 21.858 ( 0.000 5.237 -10.378) 11.624 21.858 ( 0.000 5.237 10.378) 11.624 22.022 ( 0.000 0.256 -8.554) 8.558 22.022 ( 0.000 0.256 8.554) 8.558 ======================= Grid point 128 (48/50) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 2.241 -2.094 -4.522) 5.464 1.076 ( 2.241 -2.094 4.522) 5.464 1.126 ( -2.364 -3.359 -3.517) 5.408 1.126 ( -2.364 -3.359 3.517) 5.408 1.602 ( 0.841 0.324 -1.632) 1.864 1.602 ( 0.841 0.324 1.632) 1.864 1.614 ( -0.204 0.339 -2.708) 2.737 1.614 ( -0.204 0.339 2.708) 2.737 2.028 ( 0.457 1.560 -2.174) 2.715 2.028 ( 0.457 1.560 2.174) 2.715 2.041 ( -0.385 1.519 -1.067) 1.896 2.041 ( -0.385 1.519 1.066) 1.896 2.394 ( 0.529 0.676 -3.782) 3.878 2.394 ( 0.529 0.676 3.782) 3.878 2.434 ( -3.100 -0.829 -3.711) 4.906 2.434 ( -3.100 -0.829 3.711) 4.906 2.632 ( 4.957 -5.425 -4.356) 8.543 2.632 ( 4.957 -5.425 4.356) 8.543 2.724 ( -3.717 -6.119 -6.044) 9.369 2.724 ( -3.717 -6.119 6.044) 9.369 3.082 ( 5.265 4.965 -3.315) 7.960 3.082 ( 5.265 4.965 3.315) 7.960 3.217 ( -7.261 5.167 -0.819) 8.949 3.217 ( -7.261 5.167 0.819) 8.949 3.439 ( 6.174 1.243 -3.772) 7.341 3.439 ( 6.174 1.243 3.772) 7.341 3.564 ( -5.053 1.164 -2.150) 5.613 3.564 ( -5.053 1.164 2.150) 5.613 3.871 ( 2.079 4.458 -4.537) 6.692 3.871 ( 2.079 4.458 4.537) 6.692 3.925 ( -2.128 4.030 -4.474) 6.386 3.925 ( -2.128 4.030 4.474) 6.386 4.053 ( 2.530 3.166 -2.158) 4.591 4.053 ( 2.530 3.166 2.158) 4.591 4.084 ( -0.424 1.923 -5.396) 5.744 4.084 ( -0.423 1.923 5.396) 5.744 4.634 ( 3.283 -0.424 -1.747) 3.742 4.634 ( 3.283 -0.424 1.747) 3.742 4.727 ( -5.673 -0.453 -4.027) 6.972 4.727 ( -5.673 -0.453 4.027) 6.972 4.985 ( 3.894 -5.882 -5.154) 8.737 4.985 ( 3.894 -5.882 5.154) 8.737 5.040 ( -1.604 -6.704 -6.770) 9.662 5.040 ( -1.604 -6.704 6.770) 9.662 6.071 ( 0.410 1.059 -7.222) 7.310 6.071 ( 0.410 1.059 7.222) 7.310 6.084 ( -0.487 0.569 -9.444) 9.474 6.084 ( -0.487 0.569 9.444) 9.474 6.272 ( 0.202 0.633 -5.359) 5.400 6.272 ( 0.202 0.633 5.359) 5.400 6.285 ( -0.769 -0.121 -4.408) 4.476 6.285 ( -0.769 -0.121 4.408) 4.476 7.077 ( 2.098 -0.200 -6.557) 6.887 7.077 ( 2.098 -0.200 6.557) 6.887 7.103 ( -0.287 -0.771 -6.642) 6.693 7.103 ( -0.287 -0.771 6.642) 6.693 7.369 ( 1.133 2.869 -4.681) 5.606 7.369 ( 1.133 2.869 4.681) 5.606 7.413 ( -2.799 1.677 -6.613) 7.374 7.413 ( -2.799 1.677 6.613) 7.374 9.033 ( 2.528 3.840 -11.272) 12.174 9.033 ( 2.528 3.840 11.272) 12.174 9.095 ( -3.261 2.825 -9.923) 10.821 9.095 ( -3.261 2.825 9.923) 10.821 9.346 ( 3.598 4.551 -7.912) 9.811 9.346 ( 3.598 4.551 7.912) 9.811 9.415 ( -2.774 5.511 -9.069) 10.969 9.415 ( -2.774 5.511 9.069) 10.969 9.731 ( 1.897 -1.174 -5.724) 6.143 9.731 ( 1.897 -1.174 5.724) 6.143 9.782 ( -2.898 -0.721 -3.929) 4.935 9.782 ( -2.898 -0.721 3.929) 4.935 10.049 ( 3.847 -5.219 -4.640) 7.972 10.049 ( 3.847 -5.219 4.640) 7.972 10.119 ( -2.753 -5.464 -5.281) 8.082 10.119 ( -2.753 -5.464 5.281) 8.082 11.514 ( 1.574 -0.239 -4.555) 4.825 11.514 ( 1.574 -0.239 4.555) 4.825 11.555 ( -2.287 -1.763 -5.188) 5.937 11.555 ( -2.287 -1.763 5.188) 5.937 11.774 ( 2.690 -3.309 -4.768) 6.397 11.774 ( 2.690 -3.309 4.768) 6.397 11.824 ( -1.942 -5.000 -5.355) 7.579 11.824 ( -1.942 -5.000 5.355) 7.579 17.850 ( 1.122 -12.469 -6.087) 13.921 17.850 ( 1.122 -12.469 6.087) 13.920 17.869 ( -0.293 -12.388 -6.551) 14.017 17.869 ( -0.293 -12.388 6.552) 14.017 18.194 ( 0.516 -8.843 -10.998) 14.122 18.194 ( 0.516 -8.843 10.998) 14.122 18.220 ( -1.507 -8.930 -8.919) 12.711 18.220 ( -1.507 -8.930 8.919) 12.711 19.423 ( 2.589 1.751 -5.943) 6.714 19.423 ( 2.589 1.751 5.943) 6.714 19.482 ( -2.809 -0.066 -7.949) 8.430 19.482 ( -2.809 -0.066 7.949) 8.430 20.491 ( 3.021 0.167 -7.089) 7.708 20.491 ( 3.021 0.167 7.089) 7.708 20.552 ( -2.602 -1.173 -7.854) 8.356 20.552 ( -2.602 -1.173 7.854) 8.356 21.669 ( 2.761 1.950 -10.937) 11.447 21.669 ( 2.761 1.950 10.937) 11.447 21.745 ( -4.563 1.084 -8.467) 9.679 21.745 ( -4.563 1.084 8.467) 9.679 21.934 ( 4.067 1.627 -6.344) 7.710 21.934 ( 4.067 1.627 6.344) 7.710 21.999 ( -2.299 0.708 -7.719) 8.086 21.999 ( -2.299 0.708 7.719) 8.086 ======================= Grid point 132 (49/50) ======================= q-point: ( 0.00 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.000 0.709 -2.871) 2.957 1.044 ( 0.000 0.709 2.871) 2.957 1.079 ( 0.000 -2.769 -0.559) 2.825 1.079 ( 0.000 -2.769 0.559) 2.825 1.609 ( 0.000 0.792 -2.732) 2.845 1.609 ( 0.000 0.792 2.732) 2.845 1.620 ( 0.000 -0.224 -2.206) 2.218 1.620 ( 0.000 -0.224 2.206) 2.218 2.057 ( 0.000 1.565 -3.383) 3.728 2.057 ( 0.000 1.565 3.383) 3.728 2.069 ( 0.000 0.680 -2.723) 2.807 2.069 ( 0.000 0.680 2.723) 2.807 2.412 ( 0.000 1.002 -7.156) 7.226 2.412 ( 0.000 1.002 7.156) 7.226 2.463 ( 0.000 -3.988 -7.276) 8.298 2.463 ( 0.000 -3.988 7.276) 8.298 2.511 ( 0.000 4.131 -6.237) 7.481 2.511 ( 0.000 4.131 6.237) 7.481 2.627 ( 0.000 -6.761 -6.923) 9.677 2.627 ( 0.000 -6.761 6.923) 9.677 3.159 ( 0.000 7.440 -4.713) 8.807 3.159 ( 0.000 7.440 4.713) 8.807 3.306 ( 0.000 -5.934 -0.869) 5.997 3.306 ( 0.000 -5.934 0.869) 5.997 3.460 ( 0.000 7.317 -4.526) 8.603 3.460 ( 0.000 7.317 4.526) 8.603 3.577 ( 0.000 -3.615 -2.595) 4.450 3.577 ( 0.000 -3.615 2.595) 4.450 3.952 ( 0.000 2.927 -2.121) 3.615 3.952 ( 0.000 2.927 2.121) 3.615 3.982 ( 0.000 0.274 -6.546) 6.551 3.982 ( 0.000 0.274 6.546) 6.551 4.052 ( 0.000 0.680 -1.798) 1.922 4.052 ( 0.000 0.680 1.798) 1.922 4.069 ( 0.000 -1.235 -5.422) 5.561 4.069 ( 0.000 -1.235 5.422) 5.561 4.647 ( 0.000 4.031 -0.572) 4.072 4.647 ( 0.000 4.031 0.572) 4.072 4.763 ( 0.000 -7.253 -2.205) 7.581 4.763 ( 0.000 -7.253 2.205) 7.581 4.866 ( 0.000 3.761 -9.219) 9.957 4.866 ( 0.000 3.761 9.219) 9.957 4.947 ( 0.000 -4.072 -9.021) 9.897 4.947 ( 0.000 -4.072 9.021) 9.897 6.069 ( 0.000 -0.986 -5.758) 5.842 6.069 ( 0.000 -0.877 -4.522) 4.607 6.069 ( 0.000 -0.877 4.525) 4.609 6.069 ( 0.000 -0.986 5.756) 5.839 6.311 ( 0.000 1.759 -2.506) 3.062 6.311 ( 0.000 1.759 2.506) 3.062 6.314 ( 0.000 1.413 -1.884) 2.355 6.314 ( 0.000 1.413 1.884) 2.355 7.062 ( 0.000 0.766 -6.024) 6.073 7.062 ( 0.000 0.766 6.024) 6.073 7.081 ( 0.000 -1.118 -6.514) 6.609 7.081 ( 0.000 -1.118 6.514) 6.609 7.416 ( 0.000 2.259 -1.352) 2.633 7.416 ( 0.000 2.259 1.352) 2.633 7.449 ( 0.000 -0.823 -4.124) 4.206 7.449 ( 0.000 -0.823 4.124) 4.206 9.093 ( 0.000 3.776 -10.142) 10.822 9.093 ( 0.000 3.776 10.142) 10.822 9.143 ( 0.000 -1.041 -8.757) 8.818 9.143 ( 0.000 -1.041 8.757) 8.818 9.412 ( 0.000 6.019 -13.562) 14.838 9.412 ( 0.000 6.019 13.562) 14.838 9.515 ( 0.000 -1.808 -17.549) 17.642 9.515 ( 0.000 -1.808 17.549) 17.642 9.705 ( 0.000 2.548 -0.765) 2.661 9.705 ( 0.000 2.548 0.765) 2.661 9.783 ( 0.000 -3.340 -2.327) 4.071 9.783 ( 0.000 -3.340 2.327) 4.071 9.949 ( 0.000 1.037 -1.801) 2.078 9.949 ( 0.000 1.037 1.801) 2.078 10.025 ( 0.000 -5.700 -3.528) 6.704 10.025 ( 0.000 -5.700 3.528) 6.704 11.511 ( 0.000 0.943 -4.740) 4.833 11.511 ( 0.000 0.943 4.740) 4.833 11.536 ( 0.000 -1.650 -5.265) 5.518 11.536 ( 0.000 -1.650 5.265) 5.518 11.719 ( 0.000 0.019 -4.386) 4.386 11.719 ( 0.000 0.019 4.386) 4.386 11.751 ( 0.000 -3.232 -4.794) 5.782 11.751 ( 0.000 -3.232 4.794) 5.782 17.677 ( 0.000 -3.782 -3.359) 5.058 17.677 ( 0.000 -3.782 3.359) 5.058 17.689 ( 0.000 -4.895 -5.087) 7.059 17.689 ( 0.000 -4.895 5.087) 7.059 18.072 ( 0.000 -2.858 -3.643) 4.630 18.072 ( 0.000 -2.858 3.643) 4.630 18.086 ( 0.000 -4.226 -4.037) 5.844 18.086 ( 0.000 -4.226 4.037) 5.844 19.447 ( 0.000 2.248 -4.338) 4.886 19.447 ( 0.000 2.248 4.338) 4.886 19.488 ( 0.000 -1.702 -6.256) 6.483 19.488 ( 0.000 -1.702 6.256) 6.483 20.482 ( 0.000 1.841 -3.067) 3.577 20.482 ( 0.000 1.841 3.067) 3.577 20.529 ( 0.000 -2.638 -4.772) 5.453 20.529 ( 0.000 -2.638 4.772) 5.453 21.698 ( 0.000 3.117 -10.973) 11.407 21.698 ( 0.000 3.117 10.973) 11.407 21.765 ( 0.000 -3.346 -10.067) 10.609 21.765 ( 0.000 -3.346 10.067) 10.609 21.948 ( 0.000 3.603 -9.455) 10.118 21.948 ( 0.000 3.604 9.455) 10.118 22.004 ( 0.000 -1.904 -9.012) 9.211 22.004 ( 0.000 -1.904 9.012) 9.211 ======================= Grid point 134 (50/50) ======================= q-point: ( 0.33 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.838 -0.130 -2.308) 2.459 1.053 ( 0.838 -0.130 2.308) 2.459 1.071 ( -0.777 -1.875 -1.145) 2.330 1.071 ( -0.777 -1.875 1.145) 2.330 1.611 ( 0.223 0.397 -1.965) 2.017 1.611 ( 0.223 0.397 1.965) 2.017 1.617 ( -0.305 -0.124 -1.952) 1.979 1.617 ( -0.305 -0.124 1.952) 1.979 2.059 ( 0.332 1.342 -1.605) 2.118 2.059 ( 0.332 1.342 1.605) 2.118 2.068 ( -0.309 0.669 -0.991) 1.235 2.068 ( -0.309 0.669 0.991) 1.235 2.418 ( 0.633 1.456 -6.310) 6.506 2.418 ( 0.633 1.456 6.310) 6.506 2.438 ( -1.343 0.325 -5.411) 5.584 2.438 ( -1.343 0.325 5.411) 5.584 2.551 ( 2.712 -1.325 -5.655) 6.410 2.551 ( 2.712 -1.325 5.655) 6.410 2.602 ( -2.218 -5.153 -6.545) 8.620 2.603 ( -2.218 -5.153 6.545) 8.620 3.191 ( 3.913 4.984 -2.767) 6.914 3.191 ( 3.913 4.984 2.767) 6.914 3.304 ( -5.347 1.499 -1.815) 5.842 3.304 ( -5.347 1.499 1.815) 5.842 3.433 ( 4.616 -0.354 -1.365) 4.826 3.433 ( 4.616 -0.354 1.365) 4.826 3.555 ( -4.689 -1.550 -2.513) 5.541 3.555 ( -4.689 -1.550 2.513) 5.541 3.945 ( 1.199 2.520 -2.219) 3.566 3.945 ( 1.199 2.520 2.219) 3.566 3.976 ( -1.185 0.882 -2.548) 2.946 3.976 ( -1.185 0.882 2.548) 2.946 4.069 ( 1.410 -0.803 -2.674) 3.128 4.069 ( 1.410 -0.803 2.674) 3.128 4.087 ( 0.329 -0.153 -4.042) 4.059 4.087 ( 0.329 -0.153 4.042) 4.059 4.664 ( 1.823 2.520 -1.519) 3.461 4.664 ( 1.823 2.520 1.519) 3.461 4.718 ( -3.230 -1.558 -2.361) 4.293 4.718 ( -3.230 -1.558 2.361) 4.293 4.904 ( 2.520 -0.896 -6.994) 7.488 4.904 ( 2.520 -0.896 6.994) 7.488 4.940 ( -0.945 -3.308 -7.668) 8.405 4.940 ( -0.945 -3.308 7.668) 8.405 6.067 ( 0.256 -0.687 -5.245) 5.296 6.067 ( 0.256 -0.687 5.245) 5.296 6.073 ( -0.133 -0.915 -6.154) 6.223 6.073 ( -0.133 -0.915 6.154) 6.224 6.306 ( -0.086 1.611 -2.614) 3.072 6.306 ( -0.086 1.611 2.614) 3.072 6.311 ( -0.408 1.438 -3.353) 3.670 6.311 ( -0.408 1.438 3.353) 3.670 7.075 ( 0.922 0.069 -5.747) 5.821 7.075 ( 0.922 0.069 5.747) 5.821 7.084 ( 0.036 -0.829 -5.963) 6.020 7.084 ( 0.036 -0.829 5.963) 6.020 7.417 ( 0.300 1.687 -1.703) 2.416 7.417 ( 0.300 1.687 1.703) 2.416 7.433 ( -1.195 0.164 -3.274) 3.489 7.433 ( -1.195 0.164 3.274) 3.489 9.106 ( 1.132 2.780 -9.727) 10.180 9.106 ( 1.132 2.780 9.727) 10.180 9.131 ( -1.162 0.396 -8.940) 9.024 9.131 ( -1.162 0.396 8.940) 9.024 9.433 ( 2.103 3.900 -12.866) 13.608 9.433 ( 2.103 3.900 12.866) 13.608 9.486 ( -2.658 0.438 -14.294) 14.545 9.486 ( -2.658 0.438 14.294) 14.545 9.723 ( 1.979 0.814 -3.123) 3.786 9.723 ( 1.979 0.814 3.123) 3.786 9.767 ( -1.814 -0.947 -3.681) 4.211 9.767 ( -1.814 -0.947 3.681) 4.211 9.971 ( 2.005 -1.523 -1.482) 2.922 9.971 ( 2.005 -1.523 1.482) 2.922 10.010 ( -1.496 -4.450 -2.607) 5.370 10.010 ( -1.496 -4.450 2.607) 5.370 11.517 ( 0.522 0.428 -4.734) 4.782 11.517 ( 0.522 0.428 4.734) 4.782 11.529 ( -0.624 -0.837 -4.970) 5.079 11.529 ( -0.624 -0.837 4.970) 5.079 11.728 ( 0.786 -0.966 -4.445) 4.616 11.728 ( 0.786 -0.966 4.445) 4.616 11.744 ( -0.695 -2.560 -4.665) 5.366 11.744 ( -0.695 -2.560 4.665) 5.366 17.674 ( 0.445 -4.478 -3.291) 5.575 17.674 ( 0.445 -4.478 3.291) 5.575 17.690 ( -0.624 -4.737 -4.032) 6.252 17.690 ( -0.624 -4.737 4.032) 6.252 18.072 ( 0.937 -2.944 -3.224) 4.466 18.072 ( 0.937 -2.944 3.224) 4.466 18.093 ( -0.395 -3.324 -3.042) 4.523 18.093 ( -0.395 -3.324 3.042) 4.523 19.450 ( 0.478 1.078 -4.724) 4.869 19.450 ( 0.478 1.078 4.725) 4.870 19.470 ( -1.383 -0.913 -5.663) 5.900 19.470 ( -1.383 -0.913 5.663) 5.900 20.500 ( 1.474 0.790 -3.046) 3.475 20.500 ( 1.474 0.790 3.046) 3.475 20.524 ( -0.700 -1.377 -3.811) 4.112 20.524 ( -0.700 -1.377 3.811) 4.112 21.706 ( 1.029 1.666 -9.683) 9.879 21.706 ( 1.029 1.666 9.683) 9.879 21.740 ( -2.073 -1.129 -8.171) 8.505 21.740 ( -2.073 -1.129 8.171) 8.505 21.969 ( 1.692 1.602 -6.841) 7.227 21.969 ( 1.692 1.602 6.841) 7.227 21.997 ( -0.874 -0.774 -7.940) 8.025 21.997 ( -0.874 -0.774 7.940) 8.025 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/23328 10.0 59.065 67.860 67.383 0.000 0.000 -0.000 3/23328 20.0 12.328 14.681 16.781 0.000 0.000 -0.000 3/23328 30.0 5.723 7.053 8.418 0.000 0.000 -0.000 3/23328 40.0 3.618 4.632 5.629 0.000 0.000 -0.000 3/23328 50.0 2.653 3.507 4.316 0.000 0.000 -0.000 3/23328 60.0 2.110 2.853 3.556 0.000 0.000 -0.000 3/23328 70.0 1.762 2.419 3.056 0.000 0.000 -0.000 3/23328 80.0 1.520 2.107 2.699 0.000 0.000 -0.000 3/23328 90.0 1.341 1.871 2.429 0.000 0.000 -0.000 3/23328 100.0 1.202 1.686 2.216 0.000 0.000 -0.000 3/23328 110.0 1.091 1.536 2.044 0.000 0.000 -0.000 3/23328 120.0 1.001 1.413 1.902 0.000 0.000 -0.000 3/23328 130.0 0.925 1.311 1.782 0.000 0.000 -0.000 3/23328 140.0 0.860 1.224 1.679 0.000 0.000 -0.000 3/23328 150.0 0.805 1.149 1.590 0.000 0.000 -0.000 3/23328 160.0 0.757 1.084 1.513 0.000 0.000 -0.000 3/23328 170.0 0.715 1.027 1.444 0.000 0.000 -0.000 3/23328 180.0 0.677 0.977 1.382 0.000 0.000 -0.000 3/23328 190.0 0.644 0.932 1.327 0.000 0.000 -0.000 3/23328 200.0 0.613 0.891 1.277 0.000 0.000 -0.000 3/23328 210.0 0.586 0.855 1.231 0.000 0.000 -0.000 3/23328 220.0 0.561 0.822 1.189 0.000 0.000 -0.000 3/23328 230.0 0.539 0.791 1.150 0.000 0.000 -0.000 3/23328 240.0 0.518 0.763 1.114 0.000 0.000 -0.000 3/23328 250.0 0.499 0.737 1.080 0.000 0.000 -0.000 3/23328 260.0 0.481 0.713 1.049 0.000 0.000 -0.000 3/23328 270.0 0.465 0.690 1.019 0.000 0.000 -0.000 3/23328 280.0 0.449 0.669 0.991 0.000 0.000 -0.000 3/23328 290.0 0.435 0.650 0.965 0.000 0.000 -0.000 3/23328 300.0 0.422 0.631 0.940 0.000 0.000 -0.000 3/23328 310.0 0.409 0.614 0.916 0.000 0.000 -0.000 3/23328 320.0 0.397 0.597 0.894 0.000 0.000 -0.000 3/23328 330.0 0.386 0.581 0.872 0.000 0.000 -0.000 3/23328 340.0 0.376 0.567 0.852 0.000 0.000 -0.000 3/23328 350.0 0.366 0.553 0.832 0.000 0.000 -0.000 3/23328 360.0 0.356 0.539 0.814 0.000 0.000 -0.000 3/23328 370.0 0.347 0.526 0.796 0.000 0.000 -0.000 3/23328 380.0 0.339 0.514 0.779 0.000 0.000 -0.000 3/23328 390.0 0.331 0.502 0.762 0.000 0.000 -0.000 3/23328 400.0 0.323 0.491 0.746 0.000 0.000 -0.000 3/23328 410.0 0.315 0.481 0.731 0.000 0.000 -0.000 3/23328 420.0 0.308 0.470 0.717 0.000 0.000 -0.000 3/23328 430.0 0.302 0.461 0.702 0.000 0.000 -0.000 3/23328 440.0 0.295 0.451 0.689 0.000 0.000 -0.000 3/23328 450.0 0.289 0.442 0.676 0.000 0.000 -0.000 3/23328 460.0 0.283 0.433 0.663 0.000 0.000 -0.000 3/23328 470.0 0.277 0.425 0.651 0.000 0.000 -0.000 3/23328 480.0 0.272 0.417 0.639 0.000 0.000 -0.000 3/23328 490.0 0.267 0.409 0.628 0.000 0.000 -0.000 3/23328 500.0 0.262 0.402 0.617 0.000 0.000 -0.000 3/23328 510.0 0.257 0.395 0.606 0.000 0.000 -0.000 3/23328 520.0 0.252 0.388 0.596 0.000 0.000 -0.000 3/23328 530.0 0.247 0.381 0.586 0.000 0.000 -0.000 3/23328 540.0 0.243 0.374 0.577 0.000 0.000 -0.000 3/23328 550.0 0.239 0.368 0.567 0.000 0.000 -0.000 3/23328 560.0 0.235 0.362 0.558 0.000 0.000 -0.000 3/23328 570.0 0.231 0.356 0.549 0.000 0.000 -0.000 3/23328 580.0 0.227 0.350 0.541 0.000 0.000 -0.000 3/23328 590.0 0.223 0.345 0.533 0.000 0.000 -0.000 3/23328 600.0 0.220 0.339 0.525 0.000 0.000 -0.000 3/23328 610.0 0.216 0.334 0.517 0.000 0.000 -0.000 3/23328 620.0 0.213 0.329 0.509 0.000 0.000 -0.000 3/23328 630.0 0.210 0.324 0.502 0.000 0.000 -0.000 3/23328 640.0 0.207 0.319 0.495 0.000 0.000 -0.000 3/23328 650.0 0.203 0.315 0.488 0.000 0.000 -0.000 3/23328 660.0 0.200 0.310 0.481 0.000 0.000 -0.000 3/23328 670.0 0.198 0.306 0.474 0.000 0.000 -0.000 3/23328 680.0 0.195 0.302 0.468 0.000 0.000 -0.000 3/23328 690.0 0.192 0.298 0.462 0.000 0.000 -0.000 3/23328 700.0 0.189 0.294 0.456 0.000 0.000 -0.000 3/23328 710.0 0.187 0.290 0.450 0.000 0.000 -0.000 3/23328 720.0 0.184 0.286 0.444 0.000 0.000 -0.000 3/23328 730.0 0.182 0.282 0.438 0.000 0.000 -0.000 3/23328 740.0 0.179 0.278 0.433 0.000 0.000 -0.000 3/23328 750.0 0.177 0.275 0.427 0.000 0.000 -0.000 3/23328 760.0 0.175 0.271 0.422 0.000 0.000 -0.000 3/23328 770.0 0.173 0.268 0.417 0.000 0.000 -0.000 3/23328 780.0 0.170 0.265 0.412 0.000 0.000 -0.000 3/23328 790.0 0.168 0.262 0.407 0.000 0.000 -0.000 3/23328 800.0 0.166 0.258 0.402 0.000 0.000 -0.000 3/23328 810.0 0.164 0.255 0.398 0.000 0.000 -0.000 3/23328 820.0 0.162 0.252 0.393 0.000 0.000 -0.000 3/23328 830.0 0.160 0.249 0.389 0.000 0.000 -0.000 3/23328 840.0 0.159 0.247 0.384 0.000 0.000 -0.000 3/23328 850.0 0.157 0.244 0.380 0.000 0.000 -0.000 3/23328 860.0 0.155 0.241 0.376 0.000 0.000 -0.000 3/23328 870.0 0.153 0.238 0.372 0.000 0.000 -0.000 3/23328 880.0 0.151 0.236 0.368 0.000 0.000 -0.000 3/23328 890.0 0.150 0.233 0.364 0.000 0.000 -0.000 3/23328 900.0 0.148 0.231 0.360 0.000 0.000 -0.000 3/23328 910.0 0.147 0.228 0.356 0.000 0.000 -0.000 3/23328 920.0 0.145 0.226 0.352 0.000 0.000 -0.000 3/23328 930.0 0.144 0.223 0.349 0.000 0.000 -0.000 3/23328 940.0 0.142 0.221 0.345 0.000 0.000 -0.000 3/23328 950.0 0.141 0.219 0.342 0.000 0.000 -0.000 3/23328 960.0 0.139 0.217 0.338 0.000 0.000 -0.000 3/23328 970.0 0.138 0.214 0.335 0.000 0.000 -0.000 3/23328 980.0 0.136 0.212 0.332 0.000 0.000 -0.000 3/23328 990.0 0.135 0.210 0.328 0.000 0.000 -0.000 3/23328 1000.0 0.134 0.208 0.325 0.000 0.000 -0.000 3/23328 Thermal conductivity related properties were written into "kappa-m398.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:47:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|