----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:58:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.214248310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.750871730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.062839170000000 Atomic positions (fractional): *1 K 0.67311983236048 0.00418846309182 0.93664865012938 39.098 2 K 0.82688016763952 0.99581153690818 0.43664865012938 39.098 3 K 0.32688016763952 0.50418846309182 0.06335134987062 39.098 4 K 0.17311983236048 0.49581153690818 0.56335134987062 39.098 5 K 0.32688016763952 0.99581153690818 0.06335134987062 39.098 6 K 0.17311983236048 0.00418846309182 0.56335134987062 39.098 7 K 0.67311983236048 0.49581153690818 0.93664865012938 39.098 8 K 0.82688016763952 0.50418846309182 0.43664865012938 39.098 *9 I 0.50606839271732 0.25000000000000 0.06420205558351 126.904 *10 I 0.92442351918987 0.45194652475831 0.82804503769651 126.904 11 I 0.57557648081013 0.54805347524169 0.32804503769651 126.904 12 I 0.07557648081013 0.95194652475831 0.17195496230349 126.904 13 I 0.99393160728268 0.75000000000000 0.56420205558351 126.904 *14 I 0.79009653494485 0.25000000000000 0.15956290722403 126.904 15 I 0.00606839271732 0.25000000000000 0.43579794441649 126.904 16 I 0.49393160728268 0.75000000000000 0.93579794441649 126.904 *17 I 0.68478716572226 0.25000000000000 0.62757421591815 126.904 18 I 0.70990346505515 0.75000000000000 0.65956290722403 126.904 19 I 0.20990346505515 0.75000000000000 0.84043709277597 126.904 20 I 0.29009653494485 0.25000000000000 0.34043709277597 126.904 21 I 0.07557648081013 0.54805347524169 0.17195496230349 126.904 22 I 0.81521283427774 0.75000000000000 0.12757421591815 126.904 23 I 0.31521283427774 0.75000000000000 0.37242578408185 126.904 24 I 0.18478716572226 0.25000000000000 0.87242578408185 126.904 25 I 0.57557648081013 0.95194652475831 0.32804503769651 126.904 26 I 0.92442351918987 0.04805347524169 0.82804503769651 126.904 27 I 0.42442351918987 0.45194652475831 0.67195496230349 126.904 28 I 0.42442351918987 0.04805347524169 0.67195496230349 126.904 *29 Pr 0.50711111424911 0.25000000000000 0.41705725589702 140.908 30 Pr 0.00711111424911 0.25000000000000 0.08294274410298 140.908 31 Pr 0.49288888575089 0.75000000000000 0.58294274410298 140.908 32 Pr 0.99288888575089 0.75000000000000 0.91705725589702 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.214248310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.750871730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.062839170000000 Atomic positions (fractional): *1 K 0.67311983236048 0.00418846309182 0.93664865012938 39.098 > 1 2 K 0.82688016763952 0.99581153690818 0.43664865012938 39.098 > 2 3 K 0.32688016763952 0.50418846309182 0.06335134987062 39.098 > 3 4 K 0.17311983236048 0.49581153690818 0.56335134987062 39.098 > 4 5 K 0.32688016763952 0.99581153690818 0.06335134987062 39.098 > 5 6 K 0.17311983236048 0.00418846309182 0.56335134987062 39.098 > 6 7 K 0.67311983236048 0.49581153690818 0.93664865012938 39.098 > 7 8 K 0.82688016763952 0.50418846309182 0.43664865012938 39.098 > 8 *9 I 0.50606839271732 0.25000000000000 0.06420205558351 126.904 > 9 *10 I 0.92442351918987 0.45194652475831 0.82804503769651 126.904 > 10 11 I 0.57557648081013 0.54805347524169 0.32804503769651 126.904 > 11 12 I 0.07557648081013 0.95194652475831 0.17195496230349 126.904 > 12 13 I 0.99393160728268 0.75000000000000 0.56420205558351 126.904 > 13 *14 I 0.79009653494485 0.25000000000000 0.15956290722403 126.904 > 14 15 I 0.00606839271732 0.25000000000000 0.43579794441649 126.904 > 15 16 I 0.49393160728268 0.75000000000000 0.93579794441649 126.904 > 16 *17 I 0.68478716572226 0.25000000000000 0.62757421591815 126.904 > 17 18 I 0.70990346505515 0.75000000000000 0.65956290722403 126.904 > 18 19 I 0.20990346505515 0.75000000000000 0.84043709277597 126.904 > 19 20 I 0.29009653494485 0.25000000000000 0.34043709277597 126.904 > 20 21 I 0.07557648081013 0.54805347524169 0.17195496230349 126.904 > 21 22 I 0.81521283427774 0.75000000000000 0.12757421591815 126.904 > 22 23 I 0.31521283427774 0.75000000000000 0.37242578408185 126.904 > 23 24 I 0.18478716572226 0.25000000000000 0.87242578408185 126.904 > 24 25 I 0.57557648081013 0.95194652475831 0.32804503769651 126.904 > 25 26 I 0.92442351918987 0.04805347524169 0.82804503769651 126.904 > 26 27 I 0.42442351918987 0.45194652475831 0.67195496230349 126.904 > 27 28 I 0.42442351918987 0.04805347524169 0.67195496230349 126.904 > 28 *29 Pr 0.50711111424911 0.25000000000000 0.41705725589702 140.908 > 29 30 Pr 0.00711111424911 0.25000000000000 0.08294274410298 140.908 > 30 31 Pr 0.49288888575089 0.75000000000000 0.58294274410298 140.908 > 31 32 Pr 0.99288888575089 0.75000000000000 0.91705725589702 140.908 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.214248310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.501743460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.125678340000000 Atomic positions (fractional): *1 K 0.67311983236048 0.00209423154591 0.46832432506469 39.098 > 1 2 K 0.67311983236048 0.50209423154591 0.46832432506469 39.098 > 1 3 K 0.67311983236048 0.00209423154591 0.96832432506469 39.098 > 1 4 K 0.67311983236048 0.50209423154591 0.96832432506469 39.098 > 1 5 K 0.82688016763952 0.49790576845409 0.21832432506469 39.098 > 2 6 K 0.82688016763952 0.99790576845409 0.21832432506469 39.098 > 2 7 K 0.82688016763952 0.49790576845409 0.71832432506469 39.098 > 2 8 K 0.82688016763952 0.99790576845409 0.71832432506469 39.098 > 2 9 K 0.32688016763952 0.25209423154591 0.03167567493531 39.098 > 3 10 K 0.32688016763952 0.75209423154591 0.03167567493531 39.098 > 3 11 K 0.32688016763952 0.25209423154591 0.53167567493531 39.098 > 3 12 K 0.32688016763952 0.75209423154591 0.53167567493531 39.098 > 3 13 K 0.17311983236048 0.24790576845409 0.28167567493531 39.098 > 4 14 K 0.17311983236048 0.74790576845409 0.28167567493531 39.098 > 4 15 K 0.17311983236048 0.24790576845409 0.78167567493531 39.098 > 4 16 K 0.17311983236048 0.74790576845409 0.78167567493531 39.098 > 4 17 K 0.32688016763952 0.49790576845409 0.03167567493531 39.098 > 5 18 K 0.32688016763952 0.99790576845409 0.03167567493531 39.098 > 5 19 K 0.32688016763952 0.49790576845409 0.53167567493531 39.098 > 5 20 K 0.32688016763952 0.99790576845409 0.53167567493531 39.098 > 5 21 K 0.17311983236048 0.00209423154591 0.28167567493531 39.098 > 6 22 K 0.17311983236048 0.50209423154591 0.28167567493531 39.098 > 6 23 K 0.17311983236048 0.00209423154591 0.78167567493531 39.098 > 6 24 K 0.17311983236048 0.50209423154591 0.78167567493531 39.098 > 6 25 K 0.67311983236048 0.24790576845409 0.46832432506469 39.098 > 7 26 K 0.67311983236048 0.74790576845409 0.46832432506469 39.098 > 7 27 K 0.67311983236048 0.24790576845409 0.96832432506469 39.098 > 7 28 K 0.67311983236048 0.74790576845409 0.96832432506469 39.098 > 7 29 K 0.82688016763952 0.25209423154591 0.21832432506469 39.098 > 8 30 K 0.82688016763952 0.75209423154591 0.21832432506469 39.098 > 8 31 K 0.82688016763952 0.25209423154591 0.71832432506469 39.098 > 8 32 K 0.82688016763952 0.75209423154591 0.71832432506469 39.098 > 8 *33 I 0.50606839271732 0.12500000000000 0.03210102779176 126.904 > 9 34 I 0.50606839271732 0.62500000000000 0.03210102779176 126.904 > 9 35 I 0.50606839271732 0.12500000000000 0.53210102779176 126.904 > 9 36 I 0.50606839271732 0.62500000000000 0.53210102779176 126.904 > 9 *37 I 0.92442351918987 0.22597326237916 0.41402251884826 126.904 > 10 38 I 0.92442351918987 0.72597326237916 0.41402251884826 126.904 > 10 39 I 0.92442351918987 0.22597326237916 0.91402251884826 126.904 > 10 40 I 0.92442351918987 0.72597326237916 0.91402251884826 126.904 > 10 41 I 0.57557648081013 0.27402673762084 0.16402251884826 126.904 > 11 42 I 0.57557648081013 0.77402673762084 0.16402251884826 126.904 > 11 43 I 0.57557648081013 0.27402673762084 0.66402251884826 126.904 > 11 44 I 0.57557648081013 0.77402673762084 0.66402251884826 126.904 > 11 45 I 0.07557648081013 0.47597326237916 0.08597748115174 126.904 > 12 46 I 0.07557648081013 0.97597326237916 0.08597748115174 126.904 > 12 47 I 0.07557648081013 0.47597326237916 0.58597748115174 126.904 > 12 48 I 0.07557648081013 0.97597326237916 0.58597748115174 126.904 > 12 49 I 0.99393160728268 0.37500000000000 0.28210102779176 126.904 > 13 50 I 0.99393160728268 0.87500000000000 0.28210102779176 126.904 > 13 51 I 0.99393160728268 0.37500000000000 0.78210102779176 126.904 > 13 52 I 0.99393160728268 0.87500000000000 0.78210102779176 126.904 > 13 *53 I 0.79009653494485 0.12500000000000 0.07978145361202 126.904 > 14 54 I 0.79009653494485 0.62500000000000 0.07978145361202 126.904 > 14 55 I 0.79009653494485 0.12500000000000 0.57978145361202 126.904 > 14 56 I 0.79009653494485 0.62500000000000 0.57978145361202 126.904 > 14 57 I 0.00606839271732 0.12500000000000 0.21789897220824 126.904 > 15 58 I 0.00606839271732 0.62500000000000 0.21789897220824 126.904 > 15 59 I 0.00606839271732 0.12500000000000 0.71789897220824 126.904 > 15 60 I 0.00606839271732 0.62500000000000 0.71789897220824 126.904 > 15 61 I 0.49393160728268 0.37500000000000 0.46789897220824 126.904 > 16 62 I 0.49393160728268 0.87500000000000 0.46789897220824 126.904 > 16 63 I 0.49393160728268 0.37500000000000 0.96789897220824 126.904 > 16 64 I 0.49393160728268 0.87500000000000 0.96789897220824 126.904 > 16 *65 I 0.68478716572226 0.12500000000000 0.31378710795907 126.904 > 17 66 I 0.68478716572226 0.62500000000000 0.31378710795907 126.904 > 17 67 I 0.68478716572226 0.12500000000000 0.81378710795907 126.904 > 17 68 I 0.68478716572226 0.62500000000000 0.81378710795907 126.904 > 17 69 I 0.70990346505515 0.37500000000000 0.32978145361202 126.904 > 18 70 I 0.70990346505515 0.87500000000000 0.32978145361202 126.904 > 18 71 I 0.70990346505515 0.37500000000000 0.82978145361202 126.904 > 18 72 I 0.70990346505515 0.87500000000000 0.82978145361202 126.904 > 18 73 I 0.20990346505515 0.37500000000000 0.42021854638798 126.904 > 19 74 I 0.20990346505515 0.87500000000000 0.42021854638798 126.904 > 19 75 I 0.20990346505515 0.37500000000000 0.92021854638798 126.904 > 19 76 I 0.20990346505515 0.87500000000000 0.92021854638798 126.904 > 19 77 I 0.29009653494485 0.12500000000000 0.17021854638798 126.904 > 20 78 I 0.29009653494485 0.62500000000000 0.17021854638798 126.904 > 20 79 I 0.29009653494485 0.12500000000000 0.67021854638798 126.904 > 20 80 I 0.29009653494485 0.62500000000000 0.67021854638798 126.904 > 20 81 I 0.07557648081013 0.27402673762084 0.08597748115174 126.904 > 21 82 I 0.07557648081013 0.77402673762084 0.08597748115174 126.904 > 21 83 I 0.07557648081013 0.27402673762084 0.58597748115174 126.904 > 21 84 I 0.07557648081013 0.77402673762084 0.58597748115174 126.904 > 21 85 I 0.81521283427774 0.37500000000000 0.06378710795907 126.904 > 22 86 I 0.81521283427774 0.87500000000000 0.06378710795907 126.904 > 22 87 I 0.81521283427774 0.37500000000000 0.56378710795907 126.904 > 22 88 I 0.81521283427774 0.87500000000000 0.56378710795907 126.904 > 22 89 I 0.31521283427774 0.37500000000000 0.18621289204093 126.904 > 23 90 I 0.31521283427774 0.87500000000000 0.18621289204093 126.904 > 23 91 I 0.31521283427774 0.37500000000000 0.68621289204093 126.904 > 23 92 I 0.31521283427774 0.87500000000000 0.68621289204093 126.904 > 23 93 I 0.18478716572226 0.12500000000000 0.43621289204093 126.904 > 24 94 I 0.18478716572226 0.62500000000000 0.43621289204093 126.904 > 24 95 I 0.18478716572226 0.12500000000000 0.93621289204093 126.904 > 24 96 I 0.18478716572226 0.62500000000000 0.93621289204093 126.904 > 24 97 I 0.57557648081013 0.47597326237916 0.16402251884826 126.904 > 25 98 I 0.57557648081013 0.97597326237916 0.16402251884826 126.904 > 25 99 I 0.57557648081013 0.47597326237916 0.66402251884826 126.904 > 25 100 I 0.57557648081013 0.97597326237916 0.66402251884826 126.904 > 25 101 I 0.92442351918987 0.02402673762084 0.41402251884826 126.904 > 26 102 I 0.92442351918987 0.52402673762084 0.41402251884826 126.904 > 26 103 I 0.92442351918987 0.02402673762084 0.91402251884826 126.904 > 26 104 I 0.92442351918987 0.52402673762084 0.91402251884826 126.904 > 26 105 I 0.42442351918987 0.22597326237916 0.33597748115174 126.904 > 27 106 I 0.42442351918987 0.72597326237916 0.33597748115174 126.904 > 27 107 I 0.42442351918987 0.22597326237916 0.83597748115174 126.904 > 27 108 I 0.42442351918987 0.72597326237916 0.83597748115174 126.904 > 27 109 I 0.42442351918987 0.02402673762084 0.33597748115174 126.904 > 28 110 I 0.42442351918987 0.52402673762084 0.33597748115174 126.904 > 28 111 I 0.42442351918987 0.02402673762084 0.83597748115174 126.904 > 28 112 I 0.42442351918987 0.52402673762084 0.83597748115174 126.904 > 28 *113 Pr 0.50711111424911 0.12500000000000 0.20852862794851 140.908 > 29 114 Pr 0.50711111424911 0.62500000000000 0.20852862794851 140.908 > 29 115 Pr 0.50711111424911 0.12500000000000 0.70852862794851 140.908 > 29 116 Pr 0.50711111424911 0.62500000000000 0.70852862794851 140.908 > 29 117 Pr 0.00711111424911 0.12500000000000 0.04147137205149 140.908 > 30 118 Pr 0.00711111424911 0.62500000000000 0.04147137205149 140.908 > 30 119 Pr 0.00711111424911 0.12500000000000 0.54147137205149 140.908 > 30 120 Pr 0.00711111424911 0.62500000000000 0.54147137205149 140.908 > 30 121 Pr 0.49288888575089 0.37500000000000 0.29147137205149 140.908 > 31 122 Pr 0.49288888575089 0.87500000000000 0.29147137205149 140.908 > 31 123 Pr 0.49288888575089 0.37500000000000 0.79147137205149 140.908 > 31 124 Pr 0.49288888575089 0.87500000000000 0.79147137205149 140.908 > 31 125 Pr 0.99288888575089 0.37500000000000 0.45852862794851 140.908 > 32 126 Pr 0.99288888575089 0.87500000000000 0.45852862794851 140.908 > 32 127 Pr 0.99288888575089 0.37500000000000 0.95852862794851 140.908 > 32 128 Pr 0.99288888575089 0.87500000000000 0.95852862794851 140.908 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2089582 0.0000000 0.0000000 0.0000000 4.4713477 0.0000000 0.0000000 0.0000000 4.2583084 -------------------------- Born effective charges -------------------------- 1 K 1.3635774 0.0443518 0.1177099 -0.0084698 1.2554594 0.0407925 -0.0041785 0.1341216 1.2963227 2 K 1.3635774 0.0443518 -0.1177099 -0.0084698 1.2554594 -0.0407925 0.0041785 -0.1341216 1.2963227 3 K 1.3635774 -0.0443518 0.1177099 0.0084698 1.2554594 -0.0407925 -0.0041785 -0.1341216 1.2963227 4 K 1.3635774 -0.0443518 -0.1177099 0.0084698 1.2554594 0.0407925 0.0041785 0.1341216 1.2963227 5 K 1.3635774 0.0443518 0.1177099 -0.0084698 1.2554594 0.0407925 -0.0041785 0.1341216 1.2963227 6 K 1.3635774 0.0443518 -0.1177099 -0.0084698 1.2554594 -0.0407925 0.0041785 -0.1341216 1.2963227 7 K 1.3635774 -0.0443518 0.1177099 0.0084698 1.2554594 -0.0407925 -0.0041785 -0.1341216 1.2963227 8 K 1.3635774 -0.0443518 -0.1177099 0.0084698 1.2554594 0.0407925 0.0041785 0.1341216 1.2963227 9 I -1.0349875 0.0000000 0.0953987 0.0000000 -1.0246794 0.0000000 0.0716007 0.0000000 -1.7120252 10 I -0.8275936 -0.0318348 -0.2370356 -0.0776802 -1.8519752 0.2513017 -0.2467310 0.2080275 -1.0004830 11 I -0.8275936 -0.0318348 0.2370356 -0.0776802 -1.8519752 -0.2513017 0.2467310 -0.2080275 -1.0004830 12 I -0.8275936 0.0318348 -0.2370356 0.0776802 -1.8519752 -0.2513017 -0.2467310 -0.2080275 -1.0004830 13 I -1.0349875 0.0000000 -0.0953987 0.0000000 -1.0246794 0.0000000 -0.0716007 0.0000000 -1.7120252 14 I -1.8775260 0.0000000 0.1037959 0.0000000 -0.9593437 0.0000000 0.3501474 0.0000000 -0.9507386 15 I -1.0349875 0.0000000 -0.0953987 0.0000000 -1.0246794 0.0000000 -0.0716007 0.0000000 -1.7120252 16 I -1.0349875 0.0000000 0.0953987 0.0000000 -1.0246794 0.0000000 0.0716007 0.0000000 -1.7120252 17 I -1.5010166 0.0000000 -0.4963909 0.0000000 -1.0119414 0.0000000 -0.4197392 0.0000000 -1.3054659 18 I -1.8775260 0.0000000 -0.1037959 0.0000000 -0.9593437 0.0000000 -0.3501474 0.0000000 -0.9507386 19 I -1.8775260 0.0000000 0.1037959 0.0000000 -0.9593437 0.0000000 0.3501474 0.0000000 -0.9507386 20 I -1.8775260 0.0000000 -0.1037959 0.0000000 -0.9593437 0.0000000 -0.3501474 0.0000000 -0.9507386 21 I -0.8275936 -0.0318348 -0.2370356 -0.0776802 -1.8519752 0.2513017 -0.2467310 0.2080275 -1.0004830 22 I -1.5010166 0.0000000 0.4963909 0.0000000 -1.0119414 0.0000000 0.4197392 0.0000000 -1.3054659 23 I -1.5010166 0.0000000 -0.4963909 0.0000000 -1.0119414 0.0000000 -0.4197392 0.0000000 -1.3054659 24 I -1.5010166 0.0000000 0.4963909 0.0000000 -1.0119414 0.0000000 0.4197392 0.0000000 -1.3054659 25 I -0.8275936 0.0318348 0.2370356 0.0776802 -1.8519752 0.2513017 0.2467310 0.2080275 -1.0004830 26 I -0.8275936 0.0318348 -0.2370356 0.0776802 -1.8519752 -0.2513017 -0.2467310 -0.2080275 -1.0004830 27 I -0.8275936 -0.0318348 0.2370356 -0.0776802 -1.8519752 -0.2513017 0.2467310 -0.2080275 -1.0004830 28 I -0.8275936 0.0318348 0.2370356 0.0776802 -1.8519752 0.2513017 0.2467310 0.2080275 -1.0004830 29 Pr 3.3415624 0.0000000 0.2151068 0.0000000 4.1889962 0.0000000 0.3240115 0.0000000 3.3765503 30 Pr 3.3415624 0.0000000 -0.2151068 0.0000000 4.1889962 0.0000000 -0.3240115 0.0000000 3.3765503 31 Pr 3.3415624 0.0000000 0.2151068 0.0000000 4.1889962 0.0000000 0.3240115 0.0000000 3.3765503 32 Pr 3.3415624 0.0000000 -0.2151068 0.0000000 4.1889962 0.0000000 -0.3240115 0.0000000 3.3765503 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 1.040 Solver_block: 200 / 480 - Time: 1.037 Solver_block: 300 / 480 - Time: 0.797 Solver_block: 400 / 480 - Time: 0.853 Solver_block: 480 / 480 - Time: 0.795 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.861 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:58:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:58:48]------------------------- 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: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.214248310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.750871730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.062839170000000 Atomic positions (fractional): 1 K 0.67311983236048 0.00418846309182 0.93664865012938 39.098 2 K 0.82688016763952 0.99581153690818 0.43664865012938 39.098 3 K 0.32688016763952 0.50418846309182 0.06335134987062 39.098 4 K 0.17311983236048 0.49581153690818 0.56335134987062 39.098 5 K 0.32688016763952 0.99581153690818 0.06335134987062 39.098 6 K 0.17311983236048 0.00418846309182 0.56335134987062 39.098 7 K 0.67311983236048 0.49581153690818 0.93664865012938 39.098 8 K 0.82688016763952 0.50418846309182 0.43664865012938 39.098 9 I 0.50606839271732 0.25000000000000 0.06420205558351 126.904 10 I 0.92442351918987 0.45194652475831 0.82804503769651 126.904 11 I 0.57557648081013 0.54805347524169 0.32804503769651 126.904 12 I 0.07557648081013 0.95194652475831 0.17195496230349 126.904 13 I 0.99393160728268 0.75000000000000 0.56420205558351 126.904 14 I 0.79009653494485 0.25000000000000 0.15956290722403 126.904 15 I 0.00606839271732 0.25000000000000 0.43579794441649 126.904 16 I 0.49393160728268 0.75000000000000 0.93579794441649 126.904 17 I 0.68478716572226 0.25000000000000 0.62757421591815 126.904 18 I 0.70990346505515 0.75000000000000 0.65956290722403 126.904 19 I 0.20990346505515 0.75000000000000 0.84043709277597 126.904 20 I 0.29009653494485 0.25000000000000 0.34043709277597 126.904 21 I 0.07557648081013 0.54805347524169 0.17195496230349 126.904 22 I 0.81521283427774 0.75000000000000 0.12757421591815 126.904 23 I 0.31521283427774 0.75000000000000 0.37242578408185 126.904 24 I 0.18478716572226 0.25000000000000 0.87242578408185 126.904 25 I 0.57557648081013 0.95194652475831 0.32804503769651 126.904 26 I 0.92442351918987 0.04805347524169 0.82804503769651 126.904 27 I 0.42442351918987 0.45194652475831 0.67195496230349 126.904 28 I 0.42442351918987 0.04805347524169 0.67195496230349 126.904 29 Pr 0.50711111424911 0.25000000000000 0.41705725589702 140.908 30 Pr 0.00711111424911 0.25000000000000 0.08294274410298 140.908 31 Pr 0.49288888575089 0.75000000000000 0.58294274410298 140.908 32 Pr 0.99288888575089 0.75000000000000 0.91705725589702 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.214248310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.501743460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.125678340000000 Atomic positions (fractional): 1 K 0.67311983236048 0.00209423154591 0.46832432506469 39.098 > 1 2 K 0.67311983236048 0.50209423154591 0.46832432506469 39.098 > 1 3 K 0.67311983236048 0.00209423154591 0.96832432506469 39.098 > 1 4 K 0.67311983236048 0.50209423154591 0.96832432506469 39.098 > 1 5 K 0.82688016763952 0.49790576845409 0.21832432506469 39.098 > 5 6 K 0.82688016763952 0.99790576845409 0.21832432506469 39.098 > 5 7 K 0.82688016763952 0.49790576845409 0.71832432506469 39.098 > 5 8 K 0.82688016763952 0.99790576845409 0.71832432506469 39.098 > 5 9 K 0.32688016763952 0.25209423154591 0.03167567493531 39.098 > 9 10 K 0.32688016763952 0.75209423154591 0.03167567493531 39.098 > 9 11 K 0.32688016763952 0.25209423154591 0.53167567493531 39.098 > 9 12 K 0.32688016763952 0.75209423154591 0.53167567493531 39.098 > 9 13 K 0.17311983236048 0.24790576845409 0.28167567493531 39.098 > 13 14 K 0.17311983236048 0.74790576845409 0.28167567493531 39.098 > 13 15 K 0.17311983236048 0.24790576845409 0.78167567493531 39.098 > 13 16 K 0.17311983236048 0.74790576845409 0.78167567493531 39.098 > 13 17 K 0.32688016763952 0.49790576845409 0.03167567493531 39.098 > 17 18 K 0.32688016763952 0.99790576845409 0.03167567493531 39.098 > 17 19 K 0.32688016763952 0.49790576845409 0.53167567493531 39.098 > 17 20 K 0.32688016763952 0.99790576845409 0.53167567493531 39.098 > 17 21 K 0.17311983236048 0.00209423154591 0.28167567493531 39.098 > 21 22 K 0.17311983236048 0.50209423154591 0.28167567493531 39.098 > 21 23 K 0.17311983236048 0.00209423154591 0.78167567493531 39.098 > 21 24 K 0.17311983236048 0.50209423154591 0.78167567493531 39.098 > 21 25 K 0.67311983236048 0.24790576845409 0.46832432506469 39.098 > 25 26 K 0.67311983236048 0.74790576845409 0.46832432506469 39.098 > 25 27 K 0.67311983236048 0.24790576845409 0.96832432506469 39.098 > 25 28 K 0.67311983236048 0.74790576845409 0.96832432506469 39.098 > 25 29 K 0.82688016763952 0.25209423154591 0.21832432506469 39.098 > 29 30 K 0.82688016763952 0.75209423154591 0.21832432506469 39.098 > 29 31 K 0.82688016763952 0.25209423154591 0.71832432506469 39.098 > 29 32 K 0.82688016763952 0.75209423154591 0.71832432506469 39.098 > 29 33 I 0.50606839271732 0.12500000000000 0.03210102779176 126.904 > 33 34 I 0.50606839271732 0.62500000000000 0.03210102779176 126.904 > 33 35 I 0.50606839271732 0.12500000000000 0.53210102779176 126.904 > 33 36 I 0.50606839271732 0.62500000000000 0.53210102779176 126.904 > 33 37 I 0.92442351918987 0.22597326237916 0.41402251884826 126.904 > 37 38 I 0.92442351918987 0.72597326237916 0.41402251884826 126.904 > 37 39 I 0.92442351918987 0.22597326237916 0.91402251884826 126.904 > 37 40 I 0.92442351918987 0.72597326237916 0.91402251884826 126.904 > 37 41 I 0.57557648081013 0.27402673762084 0.16402251884826 126.904 > 41 42 I 0.57557648081013 0.77402673762084 0.16402251884826 126.904 > 41 43 I 0.57557648081013 0.27402673762084 0.66402251884826 126.904 > 41 44 I 0.57557648081013 0.77402673762084 0.66402251884826 126.904 > 41 45 I 0.07557648081013 0.47597326237916 0.08597748115174 126.904 > 45 46 I 0.07557648081013 0.97597326237916 0.08597748115174 126.904 > 45 47 I 0.07557648081013 0.47597326237916 0.58597748115174 126.904 > 45 48 I 0.07557648081013 0.97597326237916 0.58597748115174 126.904 > 45 49 I 0.99393160728268 0.37500000000000 0.28210102779176 126.904 > 49 50 I 0.99393160728268 0.87500000000000 0.28210102779176 126.904 > 49 51 I 0.99393160728268 0.37500000000000 0.78210102779176 126.904 > 49 52 I 0.99393160728268 0.87500000000000 0.78210102779176 126.904 > 49 53 I 0.79009653494485 0.12500000000000 0.07978145361202 126.904 > 53 54 I 0.79009653494485 0.62500000000000 0.07978145361202 126.904 > 53 55 I 0.79009653494485 0.12500000000000 0.57978145361202 126.904 > 53 56 I 0.79009653494485 0.62500000000000 0.57978145361202 126.904 > 53 57 I 0.00606839271732 0.12500000000000 0.21789897220824 126.904 > 57 58 I 0.00606839271732 0.62500000000000 0.21789897220824 126.904 > 57 59 I 0.00606839271732 0.12500000000000 0.71789897220824 126.904 > 57 60 I 0.00606839271732 0.62500000000000 0.71789897220824 126.904 > 57 61 I 0.49393160728268 0.37500000000000 0.46789897220824 126.904 > 61 62 I 0.49393160728268 0.87500000000000 0.46789897220824 126.904 > 61 63 I 0.49393160728268 0.37500000000000 0.96789897220824 126.904 > 61 64 I 0.49393160728268 0.87500000000000 0.96789897220824 126.904 > 61 65 I 0.68478716572226 0.12500000000000 0.31378710795907 126.904 > 65 66 I 0.68478716572226 0.62500000000000 0.31378710795907 126.904 > 65 67 I 0.68478716572226 0.12500000000000 0.81378710795907 126.904 > 65 68 I 0.68478716572226 0.62500000000000 0.81378710795907 126.904 > 65 69 I 0.70990346505515 0.37500000000000 0.32978145361202 126.904 > 69 70 I 0.70990346505515 0.87500000000000 0.32978145361202 126.904 > 69 71 I 0.70990346505515 0.37500000000000 0.82978145361202 126.904 > 69 72 I 0.70990346505515 0.87500000000000 0.82978145361202 126.904 > 69 73 I 0.20990346505515 0.37500000000000 0.42021854638798 126.904 > 73 74 I 0.20990346505515 0.87500000000000 0.42021854638798 126.904 > 73 75 I 0.20990346505515 0.37500000000000 0.92021854638798 126.904 > 73 76 I 0.20990346505515 0.87500000000000 0.92021854638798 126.904 > 73 77 I 0.29009653494485 0.12500000000000 0.17021854638798 126.904 > 77 78 I 0.29009653494485 0.62500000000000 0.17021854638798 126.904 > 77 79 I 0.29009653494485 0.12500000000000 0.67021854638798 126.904 > 77 80 I 0.29009653494485 0.62500000000000 0.67021854638798 126.904 > 77 81 I 0.07557648081013 0.27402673762084 0.08597748115174 126.904 > 81 82 I 0.07557648081013 0.77402673762084 0.08597748115174 126.904 > 81 83 I 0.07557648081013 0.27402673762084 0.58597748115174 126.904 > 81 84 I 0.07557648081013 0.77402673762084 0.58597748115174 126.904 > 81 85 I 0.81521283427774 0.37500000000000 0.06378710795907 126.904 > 85 86 I 0.81521283427774 0.87500000000000 0.06378710795907 126.904 > 85 87 I 0.81521283427774 0.37500000000000 0.56378710795907 126.904 > 85 88 I 0.81521283427774 0.87500000000000 0.56378710795907 126.904 > 85 89 I 0.31521283427774 0.37500000000000 0.18621289204093 126.904 > 89 90 I 0.31521283427774 0.87500000000000 0.18621289204093 126.904 > 89 91 I 0.31521283427774 0.37500000000000 0.68621289204093 126.904 > 89 92 I 0.31521283427774 0.87500000000000 0.68621289204093 126.904 > 89 93 I 0.18478716572226 0.12500000000000 0.43621289204093 126.904 > 93 94 I 0.18478716572226 0.62500000000000 0.43621289204093 126.904 > 93 95 I 0.18478716572226 0.12500000000000 0.93621289204093 126.904 > 93 96 I 0.18478716572226 0.62500000000000 0.93621289204093 126.904 > 93 97 I 0.57557648081013 0.47597326237916 0.16402251884826 126.904 > 97 98 I 0.57557648081013 0.97597326237916 0.16402251884826 126.904 > 97 99 I 0.57557648081013 0.47597326237916 0.66402251884826 126.904 > 97 100 I 0.57557648081013 0.97597326237916 0.66402251884826 126.904 > 97 101 I 0.92442351918987 0.02402673762084 0.41402251884826 126.904 > 101 102 I 0.92442351918987 0.52402673762084 0.41402251884826 126.904 > 101 103 I 0.92442351918987 0.02402673762084 0.91402251884826 126.904 > 101 104 I 0.92442351918987 0.52402673762084 0.91402251884826 126.904 > 101 105 I 0.42442351918987 0.22597326237916 0.33597748115174 126.904 > 105 106 I 0.42442351918987 0.72597326237916 0.33597748115174 126.904 > 105 107 I 0.42442351918987 0.22597326237916 0.83597748115174 126.904 > 105 108 I 0.42442351918987 0.72597326237916 0.83597748115174 126.904 > 105 109 I 0.42442351918987 0.02402673762084 0.33597748115174 126.904 > 109 110 I 0.42442351918987 0.52402673762084 0.33597748115174 126.904 > 109 111 I 0.42442351918987 0.02402673762084 0.83597748115174 126.904 > 109 112 I 0.42442351918987 0.52402673762084 0.83597748115174 126.904 > 109 113 Pr 0.50711111424911 0.12500000000000 0.20852862794851 140.908 > 113 114 Pr 0.50711111424911 0.62500000000000 0.20852862794851 140.908 > 113 115 Pr 0.50711111424911 0.12500000000000 0.70852862794851 140.908 > 113 116 Pr 0.50711111424911 0.62500000000000 0.70852862794851 140.908 > 113 117 Pr 0.00711111424911 0.12500000000000 0.04147137205149 140.908 > 117 118 Pr 0.00711111424911 0.62500000000000 0.04147137205149 140.908 > 117 119 Pr 0.00711111424911 0.12500000000000 0.54147137205149 140.908 > 117 120 Pr 0.00711111424911 0.62500000000000 0.54147137205149 140.908 > 117 121 Pr 0.49288888575089 0.37500000000000 0.29147137205149 140.908 > 121 122 Pr 0.49288888575089 0.87500000000000 0.29147137205149 140.908 > 121 123 Pr 0.49288888575089 0.37500000000000 0.79147137205149 140.908 > 121 124 Pr 0.49288888575089 0.87500000000000 0.79147137205149 140.908 > 121 125 Pr 0.99288888575089 0.37500000000000 0.45852862794851 140.908 > 125 126 Pr 0.99288888575089 0.87500000000000 0.45852862794851 140.908 > 125 127 Pr 0.99288888575089 0.37500000000000 0.95852862794851 140.908 > 125 128 Pr 0.99288888575089 0.87500000000000 0.95852862794851 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2089582 0.0000000 0.0000000 0.0000000 4.4713477 0.0000000 0.0000000 0.0000000 4.2583084 -------------------------- Born effective charges -------------------------- 1 K 1.3635774 0.0443518 0.1177099 -0.0084698 1.2554594 0.0407925 -0.0041785 0.1341216 1.2963227 2 K 1.3635774 0.0443518 -0.1177099 -0.0084698 1.2554594 -0.0407925 0.0041785 -0.1341216 1.2963227 3 K 1.3635774 -0.0443518 0.1177099 0.0084698 1.2554594 -0.0407925 -0.0041785 -0.1341216 1.2963227 4 K 1.3635774 -0.0443518 -0.1177099 0.0084698 1.2554594 0.0407925 0.0041785 0.1341216 1.2963227 5 K 1.3635774 0.0443518 0.1177099 -0.0084698 1.2554594 0.0407925 -0.0041785 0.1341216 1.2963227 6 K 1.3635774 0.0443518 -0.1177099 -0.0084698 1.2554594 -0.0407925 0.0041785 -0.1341216 1.2963227 7 K 1.3635774 -0.0443518 0.1177099 0.0084698 1.2554594 -0.0407925 -0.0041785 -0.1341216 1.2963227 8 K 1.3635774 -0.0443518 -0.1177099 0.0084698 1.2554594 0.0407925 0.0041785 0.1341216 1.2963227 9 I -1.0349875 0.0000000 0.0953987 0.0000000 -1.0246794 0.0000000 0.0716007 0.0000000 -1.7120252 10 I -0.8275936 -0.0318348 -0.2370356 -0.0776802 -1.8519752 0.2513017 -0.2467310 0.2080275 -1.0004830 11 I -0.8275936 -0.0318348 0.2370356 -0.0776802 -1.8519752 -0.2513017 0.2467310 -0.2080275 -1.0004830 12 I -0.8275936 0.0318348 -0.2370356 0.0776802 -1.8519752 -0.2513017 -0.2467310 -0.2080275 -1.0004830 13 I -1.0349875 0.0000000 -0.0953987 0.0000000 -1.0246794 0.0000000 -0.0716007 0.0000000 -1.7120252 14 I -1.8775260 0.0000000 0.1037959 0.0000000 -0.9593437 0.0000000 0.3501474 0.0000000 -0.9507386 15 I -1.0349875 0.0000000 -0.0953987 0.0000000 -1.0246794 0.0000000 -0.0716007 0.0000000 -1.7120252 16 I -1.0349875 0.0000000 0.0953987 0.0000000 -1.0246794 0.0000000 0.0716007 0.0000000 -1.7120252 17 I -1.5010166 0.0000000 -0.4963909 0.0000000 -1.0119414 0.0000000 -0.4197392 0.0000000 -1.3054659 18 I -1.8775260 0.0000000 -0.1037959 0.0000000 -0.9593437 0.0000000 -0.3501474 0.0000000 -0.9507386 19 I -1.8775260 0.0000000 0.1037959 0.0000000 -0.9593437 0.0000000 0.3501474 0.0000000 -0.9507386 20 I -1.8775260 0.0000000 -0.1037959 0.0000000 -0.9593437 0.0000000 -0.3501474 0.0000000 -0.9507386 21 I -0.8275936 -0.0318348 -0.2370356 -0.0776802 -1.8519752 0.2513017 -0.2467310 0.2080275 -1.0004830 22 I -1.5010166 0.0000000 0.4963909 0.0000000 -1.0119414 0.0000000 0.4197392 0.0000000 -1.3054659 23 I -1.5010166 0.0000000 -0.4963909 0.0000000 -1.0119414 0.0000000 -0.4197392 0.0000000 -1.3054659 24 I -1.5010166 0.0000000 0.4963909 0.0000000 -1.0119414 0.0000000 0.4197392 0.0000000 -1.3054659 25 I -0.8275936 0.0318348 0.2370356 0.0776802 -1.8519752 0.2513017 0.2467310 0.2080275 -1.0004830 26 I -0.8275936 0.0318348 -0.2370356 0.0776802 -1.8519752 -0.2513017 -0.2467310 -0.2080275 -1.0004830 27 I -0.8275936 -0.0318348 0.2370356 -0.0776802 -1.8519752 -0.2513017 0.2467310 -0.2080275 -1.0004830 28 I -0.8275936 0.0318348 0.2370356 0.0776802 -1.8519752 0.2513017 0.2467310 0.2080275 -1.0004830 29 Pr 3.3415624 0.0000000 0.2151068 0.0000000 4.1889962 0.0000000 0.3240115 0.0000000 3.3765503 30 Pr 3.3415624 0.0000000 -0.2151068 0.0000000 4.1889962 0.0000000 -0.3240115 0.0000000 3.3765503 31 Pr 3.3415624 0.0000000 0.2151068 0.0000000 4.1889962 0.0000000 0.3240115 0.0000000 3.3765503 32 Pr 3.3415624 0.0000000 -0.2151068 0.0000000 4.1889962 0.0000000 -0.3240115 0.0000000 3.3765503 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (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 06:59:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:59:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.214248310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.750871730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.062839170000000 Atomic positions (fractional): 1 K 0.67311983236048 0.00418846309182 0.93664865012938 39.098 2 K 0.82688016763952 0.99581153690818 0.43664865012938 39.098 3 K 0.32688016763952 0.50418846309182 0.06335134987062 39.098 4 K 0.17311983236048 0.49581153690818 0.56335134987062 39.098 5 K 0.32688016763952 0.99581153690818 0.06335134987062 39.098 6 K 0.17311983236048 0.00418846309182 0.56335134987062 39.098 7 K 0.67311983236048 0.49581153690818 0.93664865012938 39.098 8 K 0.82688016763952 0.50418846309182 0.43664865012938 39.098 9 I 0.50606839271732 0.25000000000000 0.06420205558351 126.904 10 I 0.92442351918987 0.45194652475831 0.82804503769651 126.904 11 I 0.57557648081013 0.54805347524169 0.32804503769651 126.904 12 I 0.07557648081013 0.95194652475831 0.17195496230349 126.904 13 I 0.99393160728268 0.75000000000000 0.56420205558351 126.904 14 I 0.79009653494485 0.25000000000000 0.15956290722403 126.904 15 I 0.00606839271732 0.25000000000000 0.43579794441649 126.904 16 I 0.49393160728268 0.75000000000000 0.93579794441649 126.904 17 I 0.68478716572226 0.25000000000000 0.62757421591815 126.904 18 I 0.70990346505515 0.75000000000000 0.65956290722403 126.904 19 I 0.20990346505515 0.75000000000000 0.84043709277597 126.904 20 I 0.29009653494485 0.25000000000000 0.34043709277597 126.904 21 I 0.07557648081013 0.54805347524169 0.17195496230349 126.904 22 I 0.81521283427774 0.75000000000000 0.12757421591815 126.904 23 I 0.31521283427774 0.75000000000000 0.37242578408185 126.904 24 I 0.18478716572226 0.25000000000000 0.87242578408185 126.904 25 I 0.57557648081013 0.95194652475831 0.32804503769651 126.904 26 I 0.92442351918987 0.04805347524169 0.82804503769651 126.904 27 I 0.42442351918987 0.45194652475831 0.67195496230349 126.904 28 I 0.42442351918987 0.04805347524169 0.67195496230349 126.904 29 Pr 0.50711111424911 0.25000000000000 0.41705725589702 140.908 30 Pr 0.00711111424911 0.25000000000000 0.08294274410298 140.908 31 Pr 0.49288888575089 0.75000000000000 0.58294274410298 140.908 32 Pr 0.99288888575089 0.75000000000000 0.91705725589702 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.214248310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.501743460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.125678340000000 Atomic positions (fractional): 1 K 0.67311983236048 0.00209423154591 0.46832432506469 39.098 > 1 2 K 0.67311983236048 0.50209423154591 0.46832432506469 39.098 > 1 3 K 0.67311983236048 0.00209423154591 0.96832432506469 39.098 > 1 4 K 0.67311983236048 0.50209423154591 0.96832432506469 39.098 > 1 5 K 0.82688016763952 0.49790576845409 0.21832432506469 39.098 > 5 6 K 0.82688016763952 0.99790576845409 0.21832432506469 39.098 > 5 7 K 0.82688016763952 0.49790576845409 0.71832432506469 39.098 > 5 8 K 0.82688016763952 0.99790576845409 0.71832432506469 39.098 > 5 9 K 0.32688016763952 0.25209423154591 0.03167567493531 39.098 > 9 10 K 0.32688016763952 0.75209423154591 0.03167567493531 39.098 > 9 11 K 0.32688016763952 0.25209423154591 0.53167567493531 39.098 > 9 12 K 0.32688016763952 0.75209423154591 0.53167567493531 39.098 > 9 13 K 0.17311983236048 0.24790576845409 0.28167567493531 39.098 > 13 14 K 0.17311983236048 0.74790576845409 0.28167567493531 39.098 > 13 15 K 0.17311983236048 0.24790576845409 0.78167567493531 39.098 > 13 16 K 0.17311983236048 0.74790576845409 0.78167567493531 39.098 > 13 17 K 0.32688016763952 0.49790576845409 0.03167567493531 39.098 > 17 18 K 0.32688016763952 0.99790576845409 0.03167567493531 39.098 > 17 19 K 0.32688016763952 0.49790576845409 0.53167567493531 39.098 > 17 20 K 0.32688016763952 0.99790576845409 0.53167567493531 39.098 > 17 21 K 0.17311983236048 0.00209423154591 0.28167567493531 39.098 > 21 22 K 0.17311983236048 0.50209423154591 0.28167567493531 39.098 > 21 23 K 0.17311983236048 0.00209423154591 0.78167567493531 39.098 > 21 24 K 0.17311983236048 0.50209423154591 0.78167567493531 39.098 > 21 25 K 0.67311983236048 0.24790576845409 0.46832432506469 39.098 > 25 26 K 0.67311983236048 0.74790576845409 0.46832432506469 39.098 > 25 27 K 0.67311983236048 0.24790576845409 0.96832432506469 39.098 > 25 28 K 0.67311983236048 0.74790576845409 0.96832432506469 39.098 > 25 29 K 0.82688016763952 0.25209423154591 0.21832432506469 39.098 > 29 30 K 0.82688016763952 0.75209423154591 0.21832432506469 39.098 > 29 31 K 0.82688016763952 0.25209423154591 0.71832432506469 39.098 > 29 32 K 0.82688016763952 0.75209423154591 0.71832432506469 39.098 > 29 33 I 0.50606839271732 0.12500000000000 0.03210102779176 126.904 > 33 34 I 0.50606839271732 0.62500000000000 0.03210102779176 126.904 > 33 35 I 0.50606839271732 0.12500000000000 0.53210102779176 126.904 > 33 36 I 0.50606839271732 0.62500000000000 0.53210102779176 126.904 > 33 37 I 0.92442351918987 0.22597326237916 0.41402251884826 126.904 > 37 38 I 0.92442351918987 0.72597326237916 0.41402251884826 126.904 > 37 39 I 0.92442351918987 0.22597326237916 0.91402251884826 126.904 > 37 40 I 0.92442351918987 0.72597326237916 0.91402251884826 126.904 > 37 41 I 0.57557648081013 0.27402673762084 0.16402251884826 126.904 > 41 42 I 0.57557648081013 0.77402673762084 0.16402251884826 126.904 > 41 43 I 0.57557648081013 0.27402673762084 0.66402251884826 126.904 > 41 44 I 0.57557648081013 0.77402673762084 0.66402251884826 126.904 > 41 45 I 0.07557648081013 0.47597326237916 0.08597748115174 126.904 > 45 46 I 0.07557648081013 0.97597326237916 0.08597748115174 126.904 > 45 47 I 0.07557648081013 0.47597326237916 0.58597748115174 126.904 > 45 48 I 0.07557648081013 0.97597326237916 0.58597748115174 126.904 > 45 49 I 0.99393160728268 0.37500000000000 0.28210102779176 126.904 > 49 50 I 0.99393160728268 0.87500000000000 0.28210102779176 126.904 > 49 51 I 0.99393160728268 0.37500000000000 0.78210102779176 126.904 > 49 52 I 0.99393160728268 0.87500000000000 0.78210102779176 126.904 > 49 53 I 0.79009653494485 0.12500000000000 0.07978145361202 126.904 > 53 54 I 0.79009653494485 0.62500000000000 0.07978145361202 126.904 > 53 55 I 0.79009653494485 0.12500000000000 0.57978145361202 126.904 > 53 56 I 0.79009653494485 0.62500000000000 0.57978145361202 126.904 > 53 57 I 0.00606839271732 0.12500000000000 0.21789897220824 126.904 > 57 58 I 0.00606839271732 0.62500000000000 0.21789897220824 126.904 > 57 59 I 0.00606839271732 0.12500000000000 0.71789897220824 126.904 > 57 60 I 0.00606839271732 0.62500000000000 0.71789897220824 126.904 > 57 61 I 0.49393160728268 0.37500000000000 0.46789897220824 126.904 > 61 62 I 0.49393160728268 0.87500000000000 0.46789897220824 126.904 > 61 63 I 0.49393160728268 0.37500000000000 0.96789897220824 126.904 > 61 64 I 0.49393160728268 0.87500000000000 0.96789897220824 126.904 > 61 65 I 0.68478716572226 0.12500000000000 0.31378710795907 126.904 > 65 66 I 0.68478716572226 0.62500000000000 0.31378710795907 126.904 > 65 67 I 0.68478716572226 0.12500000000000 0.81378710795907 126.904 > 65 68 I 0.68478716572226 0.62500000000000 0.81378710795907 126.904 > 65 69 I 0.70990346505515 0.37500000000000 0.32978145361202 126.904 > 69 70 I 0.70990346505515 0.87500000000000 0.32978145361202 126.904 > 69 71 I 0.70990346505515 0.37500000000000 0.82978145361202 126.904 > 69 72 I 0.70990346505515 0.87500000000000 0.82978145361202 126.904 > 69 73 I 0.20990346505515 0.37500000000000 0.42021854638798 126.904 > 73 74 I 0.20990346505515 0.87500000000000 0.42021854638798 126.904 > 73 75 I 0.20990346505515 0.37500000000000 0.92021854638798 126.904 > 73 76 I 0.20990346505515 0.87500000000000 0.92021854638798 126.904 > 73 77 I 0.29009653494485 0.12500000000000 0.17021854638798 126.904 > 77 78 I 0.29009653494485 0.62500000000000 0.17021854638798 126.904 > 77 79 I 0.29009653494485 0.12500000000000 0.67021854638798 126.904 > 77 80 I 0.29009653494485 0.62500000000000 0.67021854638798 126.904 > 77 81 I 0.07557648081013 0.27402673762084 0.08597748115174 126.904 > 81 82 I 0.07557648081013 0.77402673762084 0.08597748115174 126.904 > 81 83 I 0.07557648081013 0.27402673762084 0.58597748115174 126.904 > 81 84 I 0.07557648081013 0.77402673762084 0.58597748115174 126.904 > 81 85 I 0.81521283427774 0.37500000000000 0.06378710795907 126.904 > 85 86 I 0.81521283427774 0.87500000000000 0.06378710795907 126.904 > 85 87 I 0.81521283427774 0.37500000000000 0.56378710795907 126.904 > 85 88 I 0.81521283427774 0.87500000000000 0.56378710795907 126.904 > 85 89 I 0.31521283427774 0.37500000000000 0.18621289204093 126.904 > 89 90 I 0.31521283427774 0.87500000000000 0.18621289204093 126.904 > 89 91 I 0.31521283427774 0.37500000000000 0.68621289204093 126.904 > 89 92 I 0.31521283427774 0.87500000000000 0.68621289204093 126.904 > 89 93 I 0.18478716572226 0.12500000000000 0.43621289204093 126.904 > 93 94 I 0.18478716572226 0.62500000000000 0.43621289204093 126.904 > 93 95 I 0.18478716572226 0.12500000000000 0.93621289204093 126.904 > 93 96 I 0.18478716572226 0.62500000000000 0.93621289204093 126.904 > 93 97 I 0.57557648081013 0.47597326237916 0.16402251884826 126.904 > 97 98 I 0.57557648081013 0.97597326237916 0.16402251884826 126.904 > 97 99 I 0.57557648081013 0.47597326237916 0.66402251884826 126.904 > 97 100 I 0.57557648081013 0.97597326237916 0.66402251884826 126.904 > 97 101 I 0.92442351918987 0.02402673762084 0.41402251884826 126.904 > 101 102 I 0.92442351918987 0.52402673762084 0.41402251884826 126.904 > 101 103 I 0.92442351918987 0.02402673762084 0.91402251884826 126.904 > 101 104 I 0.92442351918987 0.52402673762084 0.91402251884826 126.904 > 101 105 I 0.42442351918987 0.22597326237916 0.33597748115174 126.904 > 105 106 I 0.42442351918987 0.72597326237916 0.33597748115174 126.904 > 105 107 I 0.42442351918987 0.22597326237916 0.83597748115174 126.904 > 105 108 I 0.42442351918987 0.72597326237916 0.83597748115174 126.904 > 105 109 I 0.42442351918987 0.02402673762084 0.33597748115174 126.904 > 109 110 I 0.42442351918987 0.52402673762084 0.33597748115174 126.904 > 109 111 I 0.42442351918987 0.02402673762084 0.83597748115174 126.904 > 109 112 I 0.42442351918987 0.52402673762084 0.83597748115174 126.904 > 109 113 Pr 0.50711111424911 0.12500000000000 0.20852862794851 140.908 > 113 114 Pr 0.50711111424911 0.62500000000000 0.20852862794851 140.908 > 113 115 Pr 0.50711111424911 0.12500000000000 0.70852862794851 140.908 > 113 116 Pr 0.50711111424911 0.62500000000000 0.70852862794851 140.908 > 113 117 Pr 0.00711111424911 0.12500000000000 0.04147137205149 140.908 > 117 118 Pr 0.00711111424911 0.62500000000000 0.04147137205149 140.908 > 117 119 Pr 0.00711111424911 0.12500000000000 0.54147137205149 140.908 > 117 120 Pr 0.00711111424911 0.62500000000000 0.54147137205149 140.908 > 117 121 Pr 0.49288888575089 0.37500000000000 0.29147137205149 140.908 > 121 122 Pr 0.49288888575089 0.87500000000000 0.29147137205149 140.908 > 121 123 Pr 0.49288888575089 0.37500000000000 0.79147137205149 140.908 > 121 124 Pr 0.49288888575089 0.87500000000000 0.79147137205149 140.908 > 121 125 Pr 0.99288888575089 0.37500000000000 0.45852862794851 140.908 > 125 126 Pr 0.99288888575089 0.87500000000000 0.45852862794851 140.908 > 125 127 Pr 0.99288888575089 0.37500000000000 0.95852862794851 140.908 > 125 128 Pr 0.99288888575089 0.87500000000000 0.95852862794851 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2089582 0.0000000 0.0000000 0.0000000 4.4713477 0.0000000 0.0000000 0.0000000 4.2583084 -------------------------- Born effective charges -------------------------- 1 K 1.3635774 0.0443518 0.1177099 -0.0084698 1.2554594 0.0407925 -0.0041785 0.1341216 1.2963227 2 K 1.3635774 0.0443518 -0.1177099 -0.0084698 1.2554594 -0.0407925 0.0041785 -0.1341216 1.2963227 3 K 1.3635774 -0.0443518 0.1177099 0.0084698 1.2554594 -0.0407925 -0.0041785 -0.1341216 1.2963227 4 K 1.3635774 -0.0443518 -0.1177099 0.0084698 1.2554594 0.0407925 0.0041785 0.1341216 1.2963227 5 K 1.3635774 0.0443518 0.1177099 -0.0084698 1.2554594 0.0407925 -0.0041785 0.1341216 1.2963227 6 K 1.3635774 0.0443518 -0.1177099 -0.0084698 1.2554594 -0.0407925 0.0041785 -0.1341216 1.2963227 7 K 1.3635774 -0.0443518 0.1177099 0.0084698 1.2554594 -0.0407925 -0.0041785 -0.1341216 1.2963227 8 K 1.3635774 -0.0443518 -0.1177099 0.0084698 1.2554594 0.0407925 0.0041785 0.1341216 1.2963227 9 I -1.0349875 0.0000000 0.0953987 0.0000000 -1.0246794 0.0000000 0.0716007 0.0000000 -1.7120252 10 I -0.8275936 -0.0318348 -0.2370356 -0.0776802 -1.8519752 0.2513017 -0.2467310 0.2080275 -1.0004830 11 I -0.8275936 -0.0318348 0.2370356 -0.0776802 -1.8519752 -0.2513017 0.2467310 -0.2080275 -1.0004830 12 I -0.8275936 0.0318348 -0.2370356 0.0776802 -1.8519752 -0.2513017 -0.2467310 -0.2080275 -1.0004830 13 I -1.0349875 0.0000000 -0.0953987 0.0000000 -1.0246794 0.0000000 -0.0716007 0.0000000 -1.7120252 14 I -1.8775260 0.0000000 0.1037959 0.0000000 -0.9593437 0.0000000 0.3501474 0.0000000 -0.9507386 15 I -1.0349875 0.0000000 -0.0953987 0.0000000 -1.0246794 0.0000000 -0.0716007 0.0000000 -1.7120252 16 I -1.0349875 0.0000000 0.0953987 0.0000000 -1.0246794 0.0000000 0.0716007 0.0000000 -1.7120252 17 I -1.5010166 0.0000000 -0.4963909 0.0000000 -1.0119414 0.0000000 -0.4197392 0.0000000 -1.3054659 18 I -1.8775260 0.0000000 -0.1037959 0.0000000 -0.9593437 0.0000000 -0.3501474 0.0000000 -0.9507386 19 I -1.8775260 0.0000000 0.1037959 0.0000000 -0.9593437 0.0000000 0.3501474 0.0000000 -0.9507386 20 I -1.8775260 0.0000000 -0.1037959 0.0000000 -0.9593437 0.0000000 -0.3501474 0.0000000 -0.9507386 21 I -0.8275936 -0.0318348 -0.2370356 -0.0776802 -1.8519752 0.2513017 -0.2467310 0.2080275 -1.0004830 22 I -1.5010166 0.0000000 0.4963909 0.0000000 -1.0119414 0.0000000 0.4197392 0.0000000 -1.3054659 23 I -1.5010166 0.0000000 -0.4963909 0.0000000 -1.0119414 0.0000000 -0.4197392 0.0000000 -1.3054659 24 I -1.5010166 0.0000000 0.4963909 0.0000000 -1.0119414 0.0000000 0.4197392 0.0000000 -1.3054659 25 I -0.8275936 0.0318348 0.2370356 0.0776802 -1.8519752 0.2513017 0.2467310 0.2080275 -1.0004830 26 I -0.8275936 0.0318348 -0.2370356 0.0776802 -1.8519752 -0.2513017 -0.2467310 -0.2080275 -1.0004830 27 I -0.8275936 -0.0318348 0.2370356 -0.0776802 -1.8519752 -0.2513017 0.2467310 -0.2080275 -1.0004830 28 I -0.8275936 0.0318348 0.2370356 0.0776802 -1.8519752 0.2513017 0.2467310 0.2080275 -1.0004830 29 Pr 3.3415624 0.0000000 0.2151068 0.0000000 4.1889962 0.0000000 0.3240115 0.0000000 3.3765503 30 Pr 3.3415624 0.0000000 -0.2151068 0.0000000 4.1889962 0.0000000 -0.3240115 0.0000000 3.3765503 31 Pr 3.3415624 0.0000000 0.2151068 0.0000000 4.1889962 0.0000000 0.3240115 0.0000000 3.3765503 32 Pr 3.3415624 0.0000000 -0.2151068 0.0000000 4.1889962 0.0000000 -0.3240115 0.0000000 3.3765503 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 6 ] 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: 0.38, Number of G-points: 303, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 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 0.664 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.791 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 10.860 0.000 0.000) 10.860 0.238 ( 13.244 0.000 0.000) 13.244 0.307 ( 16.256 0.000 0.000) 16.256 0.560 ( -7.312 0.000 0.000) 7.312 0.640 ( -8.496 0.000 0.000) 8.496 0.731 ( -2.463 0.000 0.000) 2.463 0.800 ( 6.444 0.000 0.000) 6.444 0.834 ( 2.874 0.000 0.000) 2.874 0.876 ( -0.107 0.000 0.000) 0.107 0.926 ( 0.012 0.000 0.000) 0.012 0.934 ( -6.825 0.000 0.000) 6.825 0.955 ( -2.647 0.000 0.000) 2.647 1.085 ( -2.091 0.000 0.000) 2.091 1.148 ( 4.459 0.000 0.000) 4.459 1.246 ( 2.111 0.000 0.000) 2.111 1.247 ( 4.047 0.000 0.000) 4.047 1.270 ( 0.831 0.000 0.000) 0.831 1.272 ( -1.513 0.000 0.000) 1.513 1.302 ( -4.590 0.000 0.000) 4.590 1.375 ( -4.740 0.000 0.000) 4.740 1.400 ( -1.763 0.000 0.000) 1.763 1.423 ( 0.101 0.000 0.000) 0.101 1.424 ( 1.932 0.000 0.000) 1.932 1.430 ( 2.844 0.000 0.000) 2.844 1.467 ( 1.309 0.000 0.000) 1.309 1.531 ( -3.330 0.000 0.000) 3.330 1.557 ( 1.322 0.000 0.000) 1.322 1.579 ( -2.511 0.000 0.000) 2.511 1.619 ( 0.118 0.000 0.000) 0.118 1.627 ( 1.162 0.000 0.000) 1.162 1.634 ( -2.379 0.000 0.000) 2.379 1.657 ( -1.386 0.000 0.000) 1.386 1.684 ( -0.221 0.000 0.000) 0.221 1.747 ( -2.977 0.000 0.000) 2.977 1.769 ( -1.060 0.000 0.000) 1.060 1.779 ( -0.695 0.000 0.000) 0.695 1.841 ( 0.572 0.000 0.000) 0.572 1.851 ( 1.765 0.000 0.000) 1.765 1.875 ( 3.157 0.000 0.000) 3.157 1.884 ( -0.716 0.000 0.000) 0.716 1.944 ( 2.351 0.000 0.000) 2.351 1.992 ( 2.901 0.000 0.000) 2.901 2.012 ( -1.029 0.000 0.000) 1.029 2.052 ( -0.310 0.000 0.000) 0.310 2.140 ( 0.745 0.000 0.000) 0.745 2.144 ( -0.429 0.000 0.000) 0.429 2.251 ( 0.918 0.000 0.000) 0.918 2.254 ( -0.839 0.000 0.000) 0.839 2.263 ( -0.183 0.000 0.000) 0.183 2.282 ( -0.115 0.000 0.000) 0.115 2.331 ( 2.435 0.000 0.000) 2.435 2.345 ( 2.202 0.000 0.000) 2.202 2.387 ( 0.617 0.000 0.000) 0.617 2.435 ( -1.618 0.000 0.000) 1.618 2.459 ( -1.302 0.000 0.000) 1.302 2.470 ( -2.554 0.000 0.000) 2.554 2.477 ( -1.109 0.000 0.000) 1.109 2.515 ( -4.061 0.000 0.000) 4.061 2.544 ( 0.864 0.000 0.000) 0.864 2.568 ( 1.157 0.000 0.000) 1.157 2.573 ( -2.179 0.000 0.000) 2.179 2.592 ( 0.268 0.000 0.000) 0.268 2.602 ( 2.230 0.000 0.000) 2.230 2.675 ( 1.355 0.000 0.000) 1.355 2.701 ( -0.679 0.000 0.000) 0.679 2.725 ( -0.025 0.000 0.000) 0.025 2.800 ( 2.058 0.000 0.000) 2.058 2.819 ( 0.813 0.000 0.000) 0.813 2.907 ( 1.305 0.000 0.000) 1.305 2.929 ( 0.470 0.000 0.000) 0.470 2.953 ( 0.602 0.000 0.000) 0.602 2.958 ( 0.006 0.000 0.000) 0.006 2.998 ( -2.272 0.000 0.000) 2.272 3.016 ( -1.993 0.000 0.000) 1.993 3.112 ( 4.658 0.000 0.000) 4.658 3.132 ( 1.998 0.000 0.000) 1.998 3.189 ( -0.929 0.000 0.000) 0.929 3.251 ( -1.158 0.000 0.000) 1.158 3.259 ( 0.916 0.000 0.000) 0.916 3.304 ( -0.968 0.000 0.000) 0.968 3.356 ( 0.040 0.000 0.000) 0.040 3.404 ( -1.232 0.000 0.000) 1.232 3.422 ( 1.732 0.000 0.000) 1.732 3.559 ( -5.267 0.000 0.000) 5.267 3.641 ( 0.096 0.000 0.000) 0.096 3.647 ( -0.146 0.000 0.000) 0.146 3.701 ( 0.651 0.000 0.000) 0.651 3.729 ( -1.041 0.000 0.000) 1.041 3.867 ( 3.861 0.000 0.000) 3.861 3.961 ( 0.680 0.000 0.000) 0.680 4.039 ( 0.949 0.000 0.000) 0.949 4.042 ( 0.822 0.000 0.000) 0.822 4.079 ( -0.823 0.000 0.000) 0.823 4.130 ( -1.775 0.000 0.000) 1.775 4.320 ( 1.805 0.000 0.000) 1.805 4.417 ( -2.498 0.000 0.000) 2.498 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( -9.418 0.000 0.000) 9.418 0.375 ( 9.418 0.000 0.000) 9.418 0.460 ( -11.711 0.000 0.000) 11.711 0.460 ( 11.711 0.000 0.000) 11.711 0.598 ( -12.019 0.000 0.000) 12.019 0.598 ( 12.019 0.000 0.000) 12.019 0.866 ( -1.365 0.000 0.000) 1.365 0.866 ( 1.365 0.000 0.000) 1.365 0.872 ( -0.972 0.000 0.000) 0.972 0.872 ( 0.972 0.000 0.000) 0.972 0.925 ( -0.451 0.000 0.000) 0.451 0.925 ( 0.451 0.000 0.000) 0.451 1.140 ( -8.225 0.000 0.000) 8.225 1.140 ( 8.225 0.000 0.000) 8.225 1.227 ( -3.889 0.000 0.000) 3.889 1.227 ( 3.889 0.000 0.000) 3.889 1.293 ( -3.536 0.000 0.000) 3.536 1.293 ( 3.536 0.000 0.000) 3.536 1.295 ( -1.040 0.000 0.000) 1.040 1.295 ( 1.040 0.000 0.000) 1.040 1.410 ( -1.525 0.000 0.000) 1.525 1.410 ( 1.525 0.000 0.000) 1.525 1.475 ( -2.079 0.000 0.000) 2.079 1.475 ( 2.079 0.000 0.000) 2.079 1.480 ( -2.559 0.000 0.000) 2.559 1.480 ( 2.559 0.000 0.000) 2.559 1.544 ( -0.622 0.000 0.000) 0.622 1.544 ( 0.622 0.000 0.000) 0.622 1.622 ( -0.067 0.000 0.000) 0.067 1.622 ( 0.067 0.000 0.000) 0.067 1.638 ( -0.520 0.000 0.000) 0.520 1.638 ( 0.520 0.000 0.000) 0.520 1.700 ( -1.984 0.000 0.000) 1.984 1.700 ( 1.984 0.000 0.000) 1.984 1.765 ( -0.543 0.000 0.000) 0.543 1.765 ( 0.543 0.000 0.000) 0.543 1.848 ( -0.521 0.000 0.000) 0.521 1.848 ( 0.521 0.000 0.000) 0.521 1.901 ( -0.586 0.000 0.000) 0.586 1.901 ( 0.586 0.000 0.000) 0.586 1.983 ( -1.967 0.000 0.000) 1.967 1.983 ( 1.967 0.000 0.000) 1.967 2.037 ( -1.635 0.000 0.000) 1.635 2.037 ( 1.635 0.000 0.000) 1.635 2.143 ( -0.213 0.000 0.000) 0.213 2.143 ( 0.213 0.000 0.000) 0.213 2.251 ( -0.569 0.000 0.000) 0.569 2.251 ( 0.569 0.000 0.000) 0.569 2.270 ( -1.084 0.000 0.000) 1.084 2.270 ( 1.084 0.000 0.000) 1.084 2.371 ( -1.322 0.000 0.000) 1.322 2.371 ( 1.322 0.000 0.000) 1.322 2.412 ( -2.393 0.000 0.000) 2.393 2.412 ( 2.393 0.000 0.000) 2.393 2.439 ( -3.620 0.000 0.000) 3.620 2.439 ( 3.620 0.000 0.000) 3.620 2.463 ( -0.497 0.000 0.000) 0.497 2.463 ( 0.497 0.000 0.000) 0.497 2.552 ( -0.389 0.000 0.000) 0.389 2.552 ( 0.389 0.000 0.000) 0.389 2.586 ( -0.776 0.000 0.000) 0.776 2.586 ( 0.776 0.000 0.000) 0.776 2.648 ( -2.729 0.000 0.000) 2.729 2.648 ( 2.729 0.000 0.000) 2.729 2.718 ( -0.966 0.000 0.000) 0.966 2.718 ( 0.966 0.000 0.000) 0.966 2.823 ( -0.417 0.000 0.000) 0.417 2.823 ( 0.417 0.000 0.000) 0.417 2.930 ( -0.785 0.000 0.000) 0.785 2.930 ( 0.785 0.000 0.000) 0.785 2.964 ( -1.098 0.000 0.000) 1.098 2.964 ( 1.098 0.000 0.000) 1.098 2.978 ( -2.122 0.000 0.000) 2.122 2.978 ( 2.122 0.000 0.000) 2.122 3.166 ( -1.718 0.000 0.000) 1.718 3.166 ( 1.718 0.000 0.000) 1.718 3.200 ( -4.592 0.000 0.000) 4.592 3.200 ( 4.592 0.000 0.000) 4.592 3.279 ( -1.361 0.000 0.000) 1.361 3.279 ( 1.361 0.000 0.000) 1.361 3.376 ( -1.718 0.000 0.000) 1.718 3.376 ( 1.718 0.000 0.000) 1.718 3.472 ( -4.074 0.000 0.000) 4.074 3.472 ( 4.074 0.000 0.000) 4.074 3.644 ( -0.171 0.000 0.000) 0.171 3.644 ( 0.171 0.000 0.000) 0.171 3.712 ( -0.748 0.000 0.000) 0.748 3.712 ( 0.748 0.000 0.000) 0.748 3.933 ( -3.202 0.000 0.000) 3.202 3.933 ( 3.202 0.000 0.000) 3.202 4.061 ( -1.164 0.000 0.000) 1.164 4.061 ( 1.164 0.000 0.000) 1.164 4.084 ( -3.265 0.000 0.000) 3.265 4.084 ( 3.265 0.000 0.000) 3.265 4.364 ( -3.050 0.000 0.000) 3.050 4.364 ( 3.050 0.000 0.000) 3.050 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 0.000 13.202 0.000) 13.202 0.327 ( 0.000 15.745 0.000) 15.745 0.536 ( 0.000 23.134 0.000) 23.134 0.702 ( 0.000 4.380 0.000) 4.380 0.705 ( 0.000 2.230 0.000) 2.230 0.753 ( 0.000 0.853 0.000) 0.853 0.827 ( 0.000 3.345 0.000) 3.345 0.846 ( 0.000 2.834 0.000) 2.834 0.907 ( 0.000 2.234 0.000) 2.234 0.913 ( 0.000 1.479 0.000) 1.479 0.959 ( 0.000 1.957 0.000) 1.957 1.079 ( 0.000 0.224 0.000) 0.224 1.085 ( 0.000 -7.071 0.000) 7.071 1.118 ( 0.000 1.565 0.000) 1.565 1.130 ( 0.000 1.480 0.000) 1.480 1.175 ( 0.000 0.817 0.000) 0.817 1.266 ( 0.000 -6.351 0.000) 6.351 1.302 ( 0.000 2.447 0.000) 2.447 1.311 ( 0.000 -6.582 0.000) 6.582 1.368 ( 0.000 2.679 0.000) 2.679 1.398 ( 0.000 0.156 0.000) 0.156 1.417 ( 0.000 6.982 0.000) 6.982 1.430 ( 0.000 -1.850 0.000) 1.850 1.479 ( 0.000 -0.075 0.000) 0.075 1.497 ( 0.000 3.016 0.000) 3.016 1.538 ( 0.000 -9.631 0.000) 9.631 1.559 ( 0.000 1.799 0.000) 1.799 1.571 ( 0.000 -0.977 0.000) 0.977 1.605 ( 0.000 -1.915 0.000) 1.915 1.607 ( 0.000 -3.638 0.000) 3.638 1.612 ( 0.000 -4.599 0.000) 4.599 1.627 ( 0.000 2.884 0.000) 2.884 1.673 ( 0.000 -5.592 0.000) 5.592 1.694 ( 0.000 5.683 0.000) 5.683 1.807 ( 0.000 -0.213 0.000) 0.213 1.820 ( 0.000 2.640 0.000) 2.640 1.827 ( 0.000 0.652 0.000) 0.652 1.855 ( 0.000 2.398 0.000) 2.398 1.881 ( 0.000 4.944 0.000) 4.944 1.926 ( 0.000 0.224 0.000) 0.224 1.972 ( 0.000 4.477 0.000) 4.477 2.016 ( 0.000 -0.777 0.000) 0.777 2.032 ( 0.000 4.778 0.000) 4.778 2.060 ( 0.000 0.473 0.000) 0.473 2.085 ( 0.000 -3.886 0.000) 3.886 2.146 ( 0.000 -0.397 0.000) 0.397 2.220 ( 0.000 -2.069 0.000) 2.069 2.252 ( 0.000 -2.388 0.000) 2.388 2.317 ( 0.000 1.494 0.000) 1.494 2.317 ( 0.000 3.746 0.000) 3.746 2.349 ( 0.000 0.984 0.000) 0.984 2.372 ( 0.000 3.017 0.000) 3.017 2.403 ( 0.000 3.932 0.000) 3.932 2.444 ( 0.000 -3.493 0.000) 3.493 2.455 ( 0.000 -3.019 0.000) 3.019 2.475 ( 0.000 -0.666 0.000) 0.666 2.512 ( 0.000 2.860 0.000) 2.860 2.512 ( 0.000 -2.481 0.000) 2.481 2.520 ( 0.000 -2.306 0.000) 2.306 2.527 ( 0.000 -0.710 0.000) 0.710 2.601 ( 0.000 0.074 0.000) 0.074 2.606 ( 0.000 1.647 0.000) 1.647 2.624 ( 0.000 -0.310 0.000) 0.310 2.631 ( 0.000 -0.445 0.000) 0.445 2.637 ( 0.000 4.225 0.000) 4.225 2.704 ( 0.000 -1.437 0.000) 1.437 2.708 ( 0.000 -0.568 0.000) 0.568 2.749 ( 0.000 -2.314 0.000) 2.314 2.769 ( 0.000 -4.739 0.000) 4.739 2.887 ( 0.000 -3.294 0.000) 3.294 2.897 ( 0.000 -3.241 0.000) 3.241 2.909 ( 0.000 -4.284 0.000) 4.284 2.998 ( 0.000 6.022 0.000) 6.022 3.038 ( 0.000 -0.402 0.000) 0.402 3.071 ( 0.000 3.334 0.000) 3.334 3.125 ( 0.000 1.562 0.000) 1.562 3.217 ( 0.000 -2.725 0.000) 2.725 3.226 ( 0.000 -3.935 0.000) 3.935 3.270 ( 0.000 -6.876 0.000) 6.876 3.298 ( 0.000 -1.834 0.000) 1.834 3.298 ( 0.000 -4.979 0.000) 4.979 3.348 ( 0.000 -1.646 0.000) 1.646 3.416 ( 0.000 0.323 0.000) 0.323 3.489 ( 0.000 -4.710 0.000) 4.710 3.685 ( 0.000 -0.351 0.000) 0.351 3.725 ( 0.000 3.126 0.000) 3.126 3.751 ( 0.000 -2.339 0.000) 2.339 3.850 ( 0.000 2.504 0.000) 2.504 3.874 ( 0.000 12.150 0.000) 12.150 3.925 ( 0.000 -1.656 0.000) 1.656 4.041 ( 0.000 0.432 0.000) 0.432 4.126 ( 0.000 2.215 0.000) 2.215 4.129 ( 0.000 -2.743 0.000) 2.743 4.169 ( 0.000 8.419 0.000) 8.419 4.266 ( 0.000 -2.994 0.000) 2.994 4.533 ( 0.000 -2.006 0.000) 2.006 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 4.973 9.506 0.000) 10.728 0.371 ( 4.605 13.124 0.000) 13.908 0.597 ( -3.980 4.021 0.000) 5.658 0.649 ( 6.764 20.064 0.000) 21.173 0.668 ( -9.456 0.504 0.000) 9.469 0.786 ( -1.208 2.874 0.000) 3.118 0.808 ( 4.753 0.533 0.000) 4.783 0.887 ( 1.551 0.946 0.000) 1.816 0.894 ( -1.227 3.634 0.000) 3.836 0.908 ( 0.321 2.527 0.000) 2.547 0.950 ( -0.174 1.149 0.000) 1.162 1.027 ( -4.425 3.923 0.000) 5.914 1.065 ( 0.476 -1.260 0.000) 1.347 1.168 ( 0.160 1.033 0.000) 1.045 1.170 ( 2.692 -3.506 0.000) 4.420 1.197 ( 3.787 -0.282 0.000) 3.798 1.243 ( 0.105 -5.158 0.000) 5.159 1.308 ( -0.305 -5.853 0.000) 5.861 1.357 ( -3.713 3.981 0.000) 5.444 1.358 ( -2.940 4.130 0.000) 5.069 1.370 ( 3.900 -1.307 0.000) 4.113 1.407 ( 1.008 -0.767 0.000) 1.267 1.439 ( -1.405 2.985 0.000) 3.299 1.459 ( 0.365 2.553 0.000) 2.579 1.489 ( -0.023 0.183 0.000) 0.184 1.519 ( -3.003 -0.373 0.000) 3.026 1.522 ( -1.512 -6.424 0.000) 6.599 1.559 ( -1.536 0.223 0.000) 1.552 1.596 ( -0.131 -2.746 0.000) 2.749 1.606 ( -0.043 -1.833 0.000) 1.833 1.620 ( 0.467 -3.580 0.000) 3.610 1.647 ( 1.072 2.067 0.000) 2.329 1.668 ( -0.971 -7.622 0.000) 7.683 1.692 ( -0.411 4.283 0.000) 4.302 1.786 ( -0.819 3.239 0.000) 3.341 1.803 ( -0.664 0.434 0.000) 0.793 1.844 ( 0.379 2.828 0.000) 2.854 1.865 ( 1.320 0.913 0.000) 1.605 1.912 ( -0.776 2.056 0.000) 2.198 1.912 ( 1.418 3.546 0.000) 3.819 1.991 ( 1.593 2.713 0.000) 3.146 2.015 ( 0.174 -0.087 0.000) 0.195 2.036 ( 0.219 2.543 0.000) 2.552 2.057 ( -0.512 -0.085 0.000) 0.519 2.086 ( 0.443 -3.522 0.000) 3.550 2.132 ( -1.436 -0.948 0.000) 1.721 2.228 ( 0.873 -2.001 0.000) 2.183 2.253 ( -0.068 -2.453 0.000) 2.454 2.294 ( -0.698 2.989 0.000) 3.069 2.325 ( -2.226 2.969 0.000) 3.711 2.356 ( 2.265 2.215 0.000) 3.168 2.382 ( -0.096 1.626 0.000) 1.628 2.398 ( 2.444 3.889 0.000) 4.593 2.425 ( -1.430 -2.737 0.000) 3.089 2.433 ( -1.079 -2.665 0.000) 2.875 2.488 ( -2.484 0.130 0.000) 2.488 2.499 ( -0.616 2.162 0.000) 2.248 2.515 ( 0.653 0.320 0.000) 0.728 2.528 ( 1.198 -1.300 0.000) 1.767 2.538 ( 1.382 -2.075 0.000) 2.493 2.590 ( -1.016 0.795 0.000) 1.290 2.594 ( -1.260 0.733 0.000) 1.458 2.627 ( 0.416 -2.340 0.000) 2.377 2.636 ( -0.155 2.610 0.000) 2.615 2.682 ( 1.811 -0.904 0.000) 2.024 2.700 ( -0.221 -1.595 0.000) 1.610 2.760 ( 2.289 -3.288 0.000) 4.006 2.771 ( 1.613 -2.352 0.000) 2.852 2.805 ( 5.232 -6.555 0.000) 8.387 2.884 ( -0.534 -4.252 0.000) 4.285 2.902 ( 0.635 -2.777 0.000) 2.849 2.913 ( 0.308 -3.981 0.000) 3.993 2.991 ( 0.133 4.230 0.000) 4.232 3.043 ( -2.158 2.973 0.000) 3.674 3.071 ( 3.120 0.156 0.000) 3.124 3.152 ( 1.821 1.464 0.000) 2.336 3.217 ( -1.274 -3.580 0.000) 3.800 3.222 ( 0.491 -3.033 0.000) 3.073 3.244 ( -1.326 -5.165 0.000) 5.332 3.300 ( -4.403 1.031 0.000) 4.522 3.313 ( 1.816 -3.066 0.000) 3.563 3.333 ( 2.624 -3.831 0.000) 4.643 3.394 ( -1.958 -0.595 0.000) 2.047 3.451 ( -3.450 -4.251 0.000) 5.475 3.694 ( 1.154 0.110 0.000) 1.159 3.724 ( -0.231 2.888 0.000) 2.897 3.781 ( 2.312 1.144 0.000) 2.580 3.847 ( -1.926 10.007 0.000) 10.191 3.864 ( 1.380 1.380 0.000) 1.952 3.943 ( -0.276 -1.202 0.000) 1.233 4.020 ( -0.396 -0.982 0.000) 1.059 4.098 ( -2.862 -3.206 0.000) 4.298 4.146 ( 1.437 4.162 0.000) 4.403 4.166 ( -0.049 8.896 0.000) 8.896 4.289 ( 2.626 -2.177 0.000) 3.411 4.455 ( -6.184 0.924 0.000) 6.253 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -5.323 4.887 0.000) 7.226 0.430 ( 5.323 4.887 0.000) 7.226 0.513 ( -0.047 5.626 0.000) 5.627 0.513 ( 0.047 5.626 0.000) 5.627 0.761 ( -3.424 8.905 0.000) 9.540 0.761 ( 3.424 8.905 0.000) 9.540 0.848 ( -1.972 -0.050 0.000) 1.973 0.848 ( 1.972 -0.050 0.000) 1.973 0.919 ( -0.210 3.823 0.000) 3.829 0.919 ( 0.210 3.823 0.000) 3.829 0.964 ( -1.746 3.833 0.000) 4.212 0.964 ( 1.746 3.833 0.000) 4.212 1.134 ( -5.525 -1.575 0.000) 5.746 1.134 ( 5.525 -1.575 0.000) 5.746 1.196 ( -1.512 -1.976 0.000) 2.488 1.196 ( 1.512 -1.976 0.000) 2.488 1.290 ( -3.898 1.773 0.000) 4.282 1.290 ( 3.898 1.773 0.000) 4.282 1.306 ( -0.324 -1.188 0.000) 1.231 1.306 ( 0.324 -1.188 0.000) 1.231 1.424 ( -0.970 -2.822 0.000) 2.984 1.424 ( 0.970 -2.822 0.000) 2.984 1.449 ( -0.220 2.618 0.000) 2.627 1.449 ( 0.220 2.618 0.000) 2.627 1.477 ( -0.938 0.682 0.000) 1.159 1.477 ( 0.938 0.682 0.000) 1.159 1.529 ( -1.771 -1.218 0.000) 2.150 1.529 ( 1.771 -1.218 0.000) 2.150 1.601 ( -0.434 -2.417 0.000) 2.456 1.601 ( 0.434 -2.417 0.000) 2.456 1.634 ( -1.567 -4.861 0.000) 5.108 1.634 ( 1.567 -4.861 0.000) 5.108 1.675 ( -1.424 1.964 0.000) 2.425 1.675 ( 1.424 1.964 0.000) 2.425 1.791 ( -0.750 2.150 0.000) 2.277 1.791 ( 0.750 2.150 0.000) 2.277 1.860 ( -1.147 2.511 0.000) 2.760 1.860 ( 1.147 2.511 0.000) 2.760 1.916 ( -0.653 1.992 0.000) 2.096 1.916 ( 0.653 1.992 0.000) 2.096 2.014 ( -0.766 1.466 0.000) 1.654 2.014 ( 0.766 1.466 0.000) 1.654 2.044 ( -0.832 -0.340 0.000) 0.898 2.044 ( 0.832 -0.340 0.000) 0.898 2.104 ( -1.453 -2.195 0.000) 2.632 2.104 ( 1.453 -2.195 0.000) 2.632 2.245 ( -0.865 -2.357 0.000) 2.511 2.245 ( 0.865 -2.357 0.000) 2.511 2.295 ( -0.912 3.351 0.000) 3.473 2.295 ( 0.912 3.351 0.000) 3.473 2.383 ( -0.427 1.164 0.000) 1.240 2.383 ( 0.427 1.164 0.000) 1.240 2.415 ( -0.277 -2.605 0.000) 2.620 2.415 ( 0.277 -2.605 0.000) 2.620 2.446 ( -2.195 2.407 0.000) 3.257 2.446 ( 2.195 2.407 0.000) 3.257 2.498 ( -0.796 2.206 0.000) 2.345 2.498 ( 0.796 2.206 0.000) 2.345 2.560 ( -0.275 1.363 0.000) 1.391 2.560 ( 0.275 1.363 0.000) 1.391 2.572 ( -0.252 -1.792 0.000) 1.809 2.572 ( 0.252 -1.792 0.000) 1.809 2.633 ( -0.133 -0.614 0.000) 0.628 2.633 ( 0.133 -0.614 0.000) 0.628 2.696 ( -0.317 -1.363 0.000) 1.400 2.696 ( 0.317 -1.363 0.000) 1.400 2.783 ( -0.478 -2.941 0.000) 2.979 2.783 ( 0.478 -2.941 0.000) 2.979 2.867 ( -1.658 -5.904 0.000) 6.133 2.867 ( 1.658 -5.904 0.000) 6.133 2.913 ( -0.399 -2.931 0.000) 2.958 2.913 ( 0.399 -2.931 0.000) 2.958 3.009 ( -1.611 2.894 0.000) 3.312 3.009 ( 1.611 2.894 0.000) 3.312 3.135 ( -3.608 -1.762 0.000) 4.015 3.135 ( 3.608 -1.762 0.000) 4.015 3.228 ( -3.183 1.460 0.000) 3.502 3.228 ( 3.183 1.460 0.000) 3.502 3.231 ( -0.522 -3.877 0.000) 3.912 3.231 ( 0.522 -3.877 0.000) 3.912 3.353 ( -2.560 -2.029 0.000) 3.267 3.353 ( 2.560 -2.029 0.000) 3.267 3.387 ( -3.514 -3.724 0.000) 5.121 3.387 ( 3.514 -3.724 0.000) 5.121 3.714 ( -0.911 1.874 0.000) 2.083 3.714 ( 0.911 1.874 0.000) 2.083 3.817 ( -1.699 7.283 0.000) 7.479 3.817 ( 1.699 7.283 0.000) 7.479 3.901 ( -2.924 -1.236 0.000) 3.174 3.901 ( 2.924 -1.236 0.000) 3.174 4.049 ( -2.585 -3.151 0.000) 4.076 4.049 ( 2.585 -3.151 0.000) 4.076 4.163 ( -0.471 7.005 0.000) 7.021 4.163 ( 0.471 7.005 0.000) 7.021 4.356 ( -4.864 -0.300 0.000) 4.873 4.356 ( 4.864 -0.300 0.000) 4.873 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 11.602 0.000) 11.602 0.634 ( 0.000 13.318 0.000) 13.318 0.699 ( 0.000 -2.408 0.000) 2.408 0.780 ( 0.000 2.558 0.000) 2.558 0.785 ( 0.000 -3.691 0.000) 3.691 0.796 ( 0.000 6.311 0.000) 6.311 0.904 ( 0.000 -3.271 0.000) 3.271 0.917 ( 0.000 5.014 0.000) 5.014 0.945 ( 0.000 -10.566 0.000) 10.566 0.959 ( 0.000 -1.536 0.000) 1.536 0.967 ( 0.000 -2.767 0.000) 2.767 0.993 ( 0.000 -0.878 0.000) 0.878 1.010 ( 0.000 16.150 0.000) 16.150 1.144 ( 0.000 -0.407 0.000) 0.407 1.170 ( 0.000 3.760 0.000) 3.760 1.185 ( 0.000 -1.480 0.000) 1.480 1.222 ( 0.000 -0.005 0.000) 0.005 1.241 ( 0.000 3.348 0.000) 3.348 1.325 ( 0.000 -7.231 0.000) 7.231 1.340 ( 0.000 -7.584 0.000) 7.584 1.341 ( 0.000 1.512 0.000) 1.512 1.384 ( 0.000 -3.035 0.000) 3.035 1.455 ( 0.000 3.010 0.000) 3.010 1.487 ( 0.000 -0.585 0.000) 0.585 1.495 ( 0.000 -3.815 0.000) 3.815 1.499 ( 0.000 3.305 0.000) 3.305 1.538 ( 0.000 -4.991 0.000) 4.991 1.543 ( 0.000 1.317 0.000) 1.317 1.561 ( 0.000 -1.544 0.000) 1.544 1.584 ( 0.000 -0.537 0.000) 0.537 1.588 ( 0.000 2.128 0.000) 2.128 1.634 ( 0.000 -0.252 0.000) 0.252 1.751 ( 0.000 9.744 0.000) 9.744 1.794 ( 0.000 4.663 0.000) 4.663 1.839 ( 0.000 1.675 0.000) 1.675 1.859 ( 0.000 0.239 0.000) 0.239 1.870 ( 0.000 3.857 0.000) 3.857 1.909 ( 0.000 2.191 0.000) 2.191 1.936 ( 0.000 1.995 0.000) 1.995 1.947 ( 0.000 -0.191 0.000) 0.191 1.975 ( 0.000 -5.927 0.000) 5.927 2.023 ( 0.000 2.999 0.000) 2.999 2.024 ( 0.000 -3.504 0.000) 3.504 2.083 ( 0.000 -0.847 0.000) 0.847 2.091 ( 0.000 4.427 0.000) 4.427 2.137 ( 0.000 -0.042 0.000) 0.042 2.166 ( 0.000 -2.716 0.000) 2.716 2.185 ( 0.000 -4.115 0.000) 4.115 2.325 ( 0.000 -0.782 0.000) 0.782 2.346 ( 0.000 1.586 0.000) 1.586 2.352 ( 0.000 -3.876 0.000) 3.876 2.379 ( 0.000 -0.198 0.000) 0.198 2.419 ( 0.000 0.471 0.000) 0.471 2.441 ( 0.000 2.490 0.000) 2.490 2.449 ( 0.000 0.554 0.000) 0.554 2.472 ( 0.000 -2.578 0.000) 2.578 2.474 ( 0.000 -1.253 0.000) 1.253 2.501 ( 0.000 -2.036 0.000) 2.036 2.520 ( 0.000 3.933 0.000) 3.933 2.571 ( 0.000 -2.005 0.000) 2.005 2.588 ( 0.000 4.886 0.000) 4.886 2.624 ( 0.000 1.024 0.000) 1.024 2.638 ( 0.000 -0.278 0.000) 0.278 2.649 ( 0.000 2.305 0.000) 2.305 2.677 ( 0.000 -3.603 0.000) 3.603 2.695 ( 0.000 -2.425 0.000) 2.425 2.707 ( 0.000 2.340 0.000) 2.340 2.708 ( 0.000 1.226 0.000) 1.226 2.731 ( 0.000 3.845 0.000) 3.845 2.798 ( 0.000 -6.297 0.000) 6.297 2.807 ( 0.000 -3.553 0.000) 3.553 2.835 ( 0.000 -3.160 0.000) 3.160 3.035 ( 0.000 0.496 0.000) 0.496 3.065 ( 0.000 -1.298 0.000) 1.298 3.112 ( 0.000 -2.108 0.000) 2.108 3.128 ( 0.000 -4.354 0.000) 4.354 3.162 ( 0.000 2.179 0.000) 2.179 3.170 ( 0.000 1.648 0.000) 1.648 3.189 ( 0.000 3.327 0.000) 3.327 3.239 ( 0.000 -1.844 0.000) 1.844 3.253 ( 0.000 -2.678 0.000) 2.678 3.284 ( 0.000 -4.379 0.000) 4.379 3.429 ( 0.000 0.687 0.000) 0.687 3.441 ( 0.000 -0.715 0.000) 0.715 3.684 ( 0.000 0.499 0.000) 0.499 3.708 ( 0.000 -1.770 0.000) 1.770 3.796 ( 0.000 3.916 0.000) 3.916 3.874 ( 0.000 -3.311 0.000) 3.311 3.926 ( 0.000 4.803 0.000) 4.803 4.035 ( 0.000 -5.403 0.000) 5.403 4.057 ( 0.000 2.309 0.000) 2.309 4.108 ( 0.000 8.224 0.000) 8.224 4.113 ( 0.000 -2.997 0.000) 2.997 4.216 ( 0.000 -2.534 0.000) 2.534 4.344 ( 0.000 7.500 0.000) 7.500 4.468 ( 0.000 -4.530 0.000) 4.530 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -0.842 11.089 0.000) 11.121 0.640 ( 0.230 11.113 0.000) 11.115 0.673 ( -1.781 -0.787 0.000) 1.947 0.683 ( -7.266 1.383 0.000) 7.396 0.771 ( -2.521 -1.063 0.000) 2.736 0.793 ( -2.054 0.913 0.000) 2.247 0.884 ( -1.264 -3.106 0.000) 3.353 0.889 ( -0.986 -3.773 0.000) 3.900 0.961 ( 2.771 2.756 0.000) 3.908 0.992 ( 0.509 2.131 0.000) 2.191 1.002 ( 3.080 -2.808 0.000) 4.168 1.006 ( 2.741 1.937 0.000) 3.356 1.070 ( 3.332 6.251 0.000) 7.084 1.148 ( 0.441 -1.172 0.000) 1.252 1.169 ( -2.136 1.120 0.000) 2.412 1.192 ( -1.776 0.260 0.000) 1.795 1.219 ( 4.662 2.223 0.000) 5.165 1.277 ( 4.306 4.051 0.000) 5.912 1.342 ( 1.072 -2.537 0.000) 2.754 1.349 ( 2.106 -4.049 0.000) 4.564 1.383 ( 2.891 -2.776 0.000) 4.008 1.402 ( 1.633 -3.364 0.000) 3.740 1.436 ( -2.679 2.399 0.000) 3.596 1.449 ( -2.162 -0.675 0.000) 2.264 1.484 ( -3.309 3.974 0.000) 5.171 1.499 ( -0.614 -4.923 0.000) 4.962 1.510 ( -2.039 0.574 0.000) 2.118 1.517 ( -2.101 -4.195 0.000) 4.692 1.562 ( 0.095 -0.573 0.000) 0.581 1.576 ( -0.970 1.223 0.000) 1.561 1.581 ( -0.038 -0.374 0.000) 0.376 1.615 ( -1.758 -0.781 0.000) 1.924 1.749 ( -0.105 8.945 0.000) 8.946 1.782 ( -1.157 4.152 0.000) 4.310 1.827 ( -0.826 0.935 0.000) 1.248 1.847 ( -0.836 0.973 0.000) 1.283 1.902 ( 2.806 3.107 0.000) 4.186 1.909 ( 0.374 2.629 0.000) 2.656 1.934 ( -0.192 2.067 0.000) 2.076 1.953 ( 0.251 -0.417 0.000) 0.486 1.984 ( 0.514 -5.086 0.000) 5.112 2.028 ( 0.672 -3.255 0.000) 3.324 2.031 ( 0.019 2.046 0.000) 2.046 2.068 ( -1.447 0.175 0.000) 1.457 2.089 ( -0.182 4.259 0.000) 4.263 2.113 ( -1.915 -0.114 0.000) 1.919 2.169 ( 0.198 -3.683 0.000) 3.688 2.184 ( -0.239 -4.244 0.000) 4.251 2.329 ( 0.348 -0.584 0.000) 0.680 2.341 ( -0.300 1.551 0.000) 1.580 2.353 ( 0.126 -3.262 0.000) 3.264 2.371 ( -0.923 -1.647 0.000) 1.888 2.418 ( 0.460 2.647 0.000) 2.686 2.449 ( -1.004 2.626 0.000) 2.812 2.466 ( 0.860 -0.656 0.000) 1.082 2.481 ( 0.488 -2.375 0.000) 2.425 2.486 ( 0.815 -1.592 0.000) 1.788 2.486 ( -0.466 3.125 0.000) 3.160 2.507 ( 1.233 -1.741 0.000) 2.133 2.523 ( -1.459 -0.811 0.000) 1.669 2.606 ( -0.025 2.004 0.000) 2.004 2.644 ( -0.588 3.106 0.000) 3.161 2.658 ( 1.684 2.439 0.000) 2.964 2.675 ( -1.114 0.978 0.000) 1.482 2.676 ( 0.824 -0.193 0.000) 0.846 2.698 ( 3.309 -0.813 0.000) 3.407 2.712 ( -1.000 1.420 0.000) 1.737 2.722 ( 2.223 -1.748 0.000) 2.828 2.738 ( 0.944 1.120 0.000) 1.465 2.798 ( -1.172 -3.693 0.000) 3.875 2.806 ( 0.961 -6.188 0.000) 6.262 2.831 ( -0.263 -4.020 0.000) 4.028 3.038 ( 0.460 1.002 0.000) 1.103 3.075 ( 1.035 -1.987 0.000) 2.240 3.084 ( -1.973 0.039 0.000) 1.974 3.120 ( -1.105 -4.172 0.000) 4.315 3.163 ( 0.498 1.193 0.000) 1.293 3.186 ( -0.401 2.735 0.000) 2.764 3.197 ( 1.929 0.174 0.000) 1.937 3.262 ( 2.805 -1.006 0.000) 2.980 3.268 ( -1.722 -3.637 0.000) 4.024 3.284 ( 2.963 -2.061 0.000) 3.609 3.397 ( -3.295 0.637 0.000) 3.356 3.409 ( -3.105 -0.695 0.000) 3.182 3.713 ( 3.224 1.733 0.000) 3.660 3.757 ( 4.692 -2.223 0.000) 5.192 3.797 ( -0.178 4.296 0.000) 4.300 3.884 ( 0.694 -3.536 0.000) 3.604 3.919 ( -0.584 3.771 0.000) 3.816 3.995 ( -6.373 2.235 0.000) 6.754 4.007 ( -4.037 -0.160 0.000) 4.040 4.011 ( -2.400 -4.803 0.000) 5.369 4.217 ( 5.403 3.234 0.000) 6.297 4.263 ( 4.305 -0.927 0.000) 4.404 4.332 ( -1.417 6.684 0.000) 6.833 4.432 ( -3.739 -3.016 0.000) 4.804 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -5.576 6.795 0.000) 8.790 0.551 ( 5.576 6.795 0.000) 8.790 0.653 ( -0.475 2.571 0.000) 2.615 0.653 ( 0.475 2.571 0.000) 2.615 0.754 ( -1.162 0.698 0.000) 1.355 0.754 ( 1.162 0.698 0.000) 1.355 0.878 ( -0.284 -3.870 0.000) 3.880 0.878 ( 0.284 -3.870 0.000) 3.880 0.998 ( -0.757 3.017 0.000) 3.111 0.998 ( 0.757 3.017 0.000) 3.111 1.033 ( -0.410 -0.663 0.000) 0.780 1.033 ( 0.410 -0.663 0.000) 0.780 1.118 ( -3.005 2.748 0.000) 4.072 1.118 ( 3.005 2.748 0.000) 4.072 1.162 ( -1.336 -1.125 0.000) 1.746 1.162 ( 1.336 -1.125 0.000) 1.746 1.337 ( -6.201 3.707 0.000) 7.224 1.337 ( 6.201 3.707 0.000) 7.224 1.359 ( -2.760 1.559 0.000) 3.170 1.359 ( 2.760 1.559 0.000) 3.170 1.381 ( -1.479 2.241 0.000) 2.685 1.381 ( 1.479 2.241 0.000) 2.685 1.420 ( -0.842 -2.277 0.000) 2.428 1.420 ( 0.842 -2.277 0.000) 2.428 1.466 ( -2.749 -4.259 0.000) 5.069 1.466 ( 2.749 -4.259 0.000) 5.069 1.495 ( -0.050 -2.726 0.000) 2.727 1.495 ( 0.050 -2.726 0.000) 2.727 1.564 ( -0.352 0.282 0.000) 0.451 1.564 ( 0.352 0.282 0.000) 0.451 1.589 ( -0.933 -0.838 0.000) 1.254 1.589 ( 0.933 -0.838 0.000) 1.254 1.758 ( -1.232 6.170 0.000) 6.292 1.758 ( 1.232 6.170 0.000) 6.292 1.829 ( -0.954 0.259 0.000) 0.988 1.829 ( 0.954 0.259 0.000) 0.988 1.924 ( -0.976 1.999 0.000) 2.224 1.924 ( 0.976 1.999 0.000) 2.224 1.947 ( -1.306 2.325 0.000) 2.667 1.947 ( 1.306 2.325 0.000) 2.667 1.999 ( -2.148 -2.377 0.000) 3.204 1.999 ( 2.148 -2.377 0.000) 3.204 2.050 ( -1.319 -1.479 0.000) 1.982 2.050 ( 1.319 -1.479 0.000) 1.982 2.089 ( -0.448 2.659 0.000) 2.697 2.089 ( 0.448 2.659 0.000) 2.697 2.176 ( -0.563 -4.231 0.000) 4.268 2.176 ( 0.563 -4.231 0.000) 4.268 2.336 ( -0.360 0.349 0.000) 0.501 2.336 ( 0.360 0.349 0.000) 0.501 2.357 ( -0.508 -2.038 0.000) 2.101 2.357 ( 0.508 -2.038 0.000) 2.101 2.426 ( -0.648 2.542 0.000) 2.623 2.426 ( 0.648 2.542 0.000) 2.623 2.483 ( -0.833 -1.134 0.000) 1.407 2.483 ( 0.833 -1.134 0.000) 1.407 2.485 ( -0.297 0.021 0.000) 0.298 2.485 ( 0.297 0.021 0.000) 0.298 2.525 ( -0.018 -1.934 0.000) 1.934 2.525 ( 0.018 -1.934 0.000) 1.934 2.622 ( -1.745 3.137 0.000) 3.590 2.622 ( 1.745 3.137 0.000) 3.590 2.664 ( -0.029 2.715 0.000) 2.715 2.664 ( 0.029 2.715 0.000) 2.715 2.690 ( -1.125 0.691 0.000) 1.320 2.690 ( 1.125 0.691 0.000) 1.320 2.739 ( -1.055 -0.004 0.000) 1.055 2.739 ( 1.055 -0.004 0.000) 1.055 2.767 ( -2.246 -3.684 0.000) 4.315 2.767 ( 2.246 -3.684 0.000) 4.315 2.825 ( -0.740 -5.274 0.000) 5.326 2.825 ( 0.740 -5.274 0.000) 5.326 3.054 ( -1.344 1.136 0.000) 1.760 3.054 ( 1.344 1.136 0.000) 1.760 3.097 ( -1.372 -3.082 0.000) 3.374 3.097 ( 1.372 -3.082 0.000) 3.374 3.175 ( -0.768 1.622 0.000) 1.795 3.175 ( 0.768 1.622 0.000) 1.795 3.232 ( -2.112 -2.015 0.000) 2.919 3.232 ( 2.112 -2.015 0.000) 2.919 3.327 ( -4.227 0.234 0.000) 4.233 3.327 ( 4.227 0.234 0.000) 4.233 3.346 ( -3.837 -1.207 0.000) 4.023 3.346 ( 3.837 -1.207 0.000) 4.023 3.774 ( -2.804 3.921 0.000) 4.820 3.774 ( 2.804 3.921 0.000) 4.820 3.850 ( -5.158 -2.523 0.000) 5.742 3.850 ( 5.158 -2.523 0.000) 5.742 3.921 ( -1.402 2.055 0.000) 2.487 3.921 ( 1.402 2.055 0.000) 2.487 3.972 ( -0.997 -3.423 0.000) 3.565 3.972 ( 0.997 -3.423 0.000) 3.565 4.292 ( -3.169 4.829 0.000) 5.776 4.292 ( 3.169 4.829 0.000) 5.776 4.350 ( -5.193 -0.978 0.000) 5.284 4.350 ( 5.193 -0.978 0.000) 5.284 ======================= Grid point 25 (10/36) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.193 ( 0.000 0.000 10.037) 10.037 0.290 ( 0.000 0.000 15.195) 15.195 0.396 ( 0.000 0.000 20.359) 20.359 0.675 ( 0.000 0.000 -0.041) 0.041 0.728 ( 0.000 0.000 4.154) 4.154 0.736 ( 0.000 0.000 0.478) 0.478 0.737 ( 0.000 0.000 0.431) 0.431 0.825 ( 0.000 0.000 2.668) 2.668 0.881 ( 0.000 0.000 1.250) 1.250 0.914 ( 0.000 0.000 -1.226) 1.226 1.023 ( 0.000 0.000 0.339) 0.339 1.028 ( 0.000 0.000 3.621) 3.621 1.084 ( 0.000 0.000 -2.049) 2.049 1.108 ( 0.000 0.000 1.001) 1.001 1.154 ( 0.000 0.000 -2.342) 2.342 1.220 ( 0.000 0.000 -0.165) 0.165 1.277 ( 0.000 0.000 0.480) 0.480 1.310 ( 0.000 0.000 2.268) 2.268 1.344 ( 0.000 0.000 1.362) 1.362 1.385 ( 0.000 0.000 -0.806) 0.806 1.391 ( 0.000 0.000 -1.433) 1.433 1.408 ( 0.000 0.000 0.816) 0.816 1.411 ( 0.000 0.000 -4.293) 4.293 1.426 ( 0.000 0.000 -2.761) 2.761 1.496 ( 0.000 0.000 1.604) 1.604 1.514 ( 0.000 0.000 -0.438) 0.438 1.556 ( 0.000 0.000 -2.380) 2.380 1.558 ( 0.000 0.000 -2.852) 2.852 1.591 ( 0.000 0.000 -3.639) 3.639 1.624 ( 0.000 0.000 -0.287) 0.287 1.627 ( 0.000 0.000 -0.765) 0.765 1.636 ( 0.000 0.000 -4.510) 4.510 1.672 ( 0.000 0.000 0.057) 0.057 1.766 ( 0.000 0.000 -1.701) 1.701 1.776 ( 0.000 0.000 -3.079) 3.079 1.781 ( 0.000 0.000 -1.042) 1.042 1.809 ( 0.000 0.000 1.539) 1.539 1.815 ( 0.000 0.000 -0.541) 0.541 1.882 ( 0.000 0.000 3.424) 3.424 1.921 ( 0.000 0.000 0.563) 0.563 1.938 ( 0.000 0.000 2.248) 2.248 1.950 ( 0.000 0.000 -0.604) 0.604 1.982 ( 0.000 0.000 -2.411) 2.411 2.056 ( 0.000 0.000 -5.523) 5.523 2.106 ( 0.000 0.000 3.719) 3.719 2.163 ( 0.000 0.000 -0.320) 0.320 2.250 ( 0.000 0.000 -4.120) 4.120 2.271 ( 0.000 0.000 1.038) 1.038 2.288 ( 0.000 0.000 0.932) 0.932 2.289 ( 0.000 0.000 1.576) 1.576 2.349 ( 0.000 0.000 0.332) 0.332 2.379 ( 0.000 0.000 -0.765) 0.765 2.425 ( 0.000 0.000 -1.398) 1.398 2.440 ( 0.000 0.000 -2.762) 2.762 2.450 ( 0.000 0.000 -0.793) 0.793 2.484 ( 0.000 0.000 -0.951) 0.951 2.485 ( 0.000 0.000 -1.840) 1.840 2.541 ( 0.000 0.000 -2.861) 2.861 2.545 ( 0.000 0.000 -1.157) 1.157 2.563 ( 0.000 0.000 1.401) 1.401 2.571 ( 0.000 0.000 -0.240) 0.240 2.590 ( 0.000 0.000 2.902) 2.902 2.630 ( 0.000 0.000 4.463) 4.463 2.658 ( 0.000 0.000 2.319) 2.319 2.664 ( 0.000 0.000 1.087) 1.087 2.716 ( 0.000 0.000 -0.711) 0.711 2.718 ( 0.000 0.000 0.180) 0.180 2.828 ( 0.000 0.000 -2.117) 2.117 2.836 ( 0.000 0.000 2.271) 2.271 2.903 ( 0.000 0.000 -2.174) 2.174 2.911 ( 0.000 0.000 1.737) 1.737 2.937 ( 0.000 0.000 -2.035) 2.035 2.956 ( 0.000 0.000 0.368) 0.368 3.045 ( 0.000 0.000 1.964) 1.964 3.055 ( 0.000 0.000 1.204) 1.204 3.096 ( 0.000 0.000 -1.373) 1.373 3.191 ( 0.000 0.000 -0.720) 0.720 3.205 ( 0.000 0.000 -3.558) 3.558 3.273 ( 0.000 0.000 1.147) 1.147 3.365 ( 0.000 0.000 -0.070) 0.070 3.397 ( 0.000 0.000 -1.487) 1.487 3.408 ( 0.000 0.000 0.619) 0.619 3.500 ( 0.000 0.000 0.571) 0.571 3.536 ( 0.000 0.000 -2.678) 2.678 3.639 ( 0.000 0.000 -0.168) 0.168 3.646 ( 0.000 0.000 -0.257) 0.257 3.696 ( 0.000 0.000 -1.348) 1.348 3.697 ( 0.000 0.000 0.740) 0.740 3.862 ( 0.000 0.000 3.721) 3.721 3.883 ( 0.000 0.000 5.571) 5.571 4.045 ( 0.000 0.000 1.062) 1.062 4.048 ( 0.000 0.000 1.065) 1.065 4.091 ( 0.000 0.000 0.390) 0.390 4.217 ( 0.000 0.000 4.560) 4.560 4.258 ( 0.000 0.000 -2.587) 2.587 4.523 ( 0.000 0.000 -2.018) 2.018 ======================= Grid point 26 (11/36) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 8.381 0.000 7.247) 11.079 0.368 ( 7.796 0.000 11.224) 13.666 0.492 ( 8.282 0.000 15.477) 17.553 0.610 ( -6.707 0.000 5.118) 8.437 0.668 ( -6.705 0.000 2.734) 7.241 0.704 ( 0.221 0.000 -2.421) 2.431 0.824 ( 5.373 0.000 2.425) 5.895 0.851 ( 1.648 0.000 0.635) 1.766 0.885 ( 0.173 0.000 1.540) 1.549 0.912 ( 0.595 0.000 -0.248) 0.645 0.963 ( -6.246 0.000 2.294) 6.654 0.996 ( -2.572 0.000 3.621) 4.442 1.055 ( -0.932 0.000 -2.024) 2.228 1.150 ( 3.719 0.000 0.129) 3.721 1.177 ( 0.243 0.000 -4.246) 4.253 1.238 ( 1.400 0.000 -0.526) 1.495 1.287 ( 1.230 0.000 -0.072) 1.232 1.292 ( -1.710 0.000 1.336) 2.170 1.329 ( -1.773 0.000 1.736) 2.481 1.356 ( -4.036 0.000 -1.839) 4.435 1.374 ( -0.608 0.000 -1.266) 1.404 1.418 ( 2.528 0.000 -1.577) 2.979 1.421 ( 0.171 0.000 -1.091) 1.105 1.441 ( 1.702 0.000 -1.991) 2.620 1.465 ( -1.538 0.000 2.617) 3.035 1.502 ( -2.312 0.000 -2.596) 3.476 1.528 ( 0.033 0.000 -1.962) 1.962 1.568 ( -3.247 0.000 -3.898) 5.074 1.586 ( 1.169 0.000 -3.471) 3.663 1.602 ( -0.306 0.000 -0.190) 0.360 1.621 ( -0.594 0.000 -0.400) 0.717 1.645 ( -1.086 0.000 -2.289) 2.534 1.677 ( 0.565 0.000 -0.101) 0.574 1.732 ( -2.029 0.000 -0.882) 2.212 1.768 ( -0.667 0.000 -0.158) 0.686 1.773 ( 0.085 0.000 -0.880) 0.884 1.822 ( 0.394 0.000 -0.759) 0.855 1.857 ( 1.436 0.000 0.041) 1.437 1.878 ( -0.590 0.000 0.409) 0.718 1.905 ( 0.995 0.000 1.630) 1.910 1.949 ( 1.405 0.000 0.296) 1.436 1.979 ( 0.616 0.000 -1.856) 1.956 1.991 ( 2.449 0.000 -0.120) 2.452 2.076 ( 1.756 0.000 -4.797) 5.108 2.086 ( -2.063 0.000 2.731) 3.423 2.153 ( -1.445 0.000 -0.863) 1.683 2.254 ( 0.384 0.000 -1.075) 1.141 2.280 ( 1.623 0.000 -0.318) 1.653 2.291 ( 0.409 0.000 1.468) 1.524 2.297 ( -0.158 0.000 0.740) 0.757 2.339 ( -3.789 0.000 4.683) 6.024 2.354 ( 0.245 0.000 -1.406) 1.427 2.385 ( 0.576 0.000 0.064) 0.580 2.418 ( 0.035 0.000 -0.204) 0.207 2.440 ( -0.017 0.000 -2.475) 2.475 2.453 ( -1.364 0.000 -1.125) 1.768 2.472 ( -1.457 0.000 -1.091) 1.820 2.516 ( -2.998 0.000 -0.526) 3.044 2.543 ( 0.186 0.000 -3.049) 3.055 2.560 ( 0.294 0.000 1.174) 1.210 2.572 ( -0.466 0.000 -1.011) 1.113 2.599 ( 0.992 0.000 3.117) 3.271 2.629 ( -0.303 0.000 3.839) 3.851 2.662 ( -2.463 0.000 -1.535) 2.902 2.701 ( 2.222 0.000 1.392) 2.622 2.737 ( 0.427 0.000 0.284) 0.513 2.796 ( 3.564 0.000 -2.024) 4.099 2.819 ( 1.367 0.000 1.205) 1.822 2.910 ( 0.686 0.000 -1.961) 2.077 2.916 ( 4.752 0.000 -3.319) 5.797 2.921 ( 0.742 0.000 0.857) 1.133 2.940 ( 0.533 0.000 -1.317) 1.421 2.978 ( 1.754 0.000 -0.360) 1.791 3.012 ( -2.627 0.000 1.262) 2.914 3.082 ( 3.210 0.000 -0.268) 3.221 3.124 ( 2.195 0.000 -0.713) 2.307 3.183 ( -0.914 0.000 -0.694) 1.147 3.201 ( -0.871 0.000 -3.719) 3.819 3.283 ( 0.720 0.000 0.545) 0.903 3.333 ( -3.385 0.000 -0.258) 3.395 3.378 ( -0.458 0.000 1.320) 1.397 3.415 ( -0.330 0.000 1.098) 1.146 3.456 ( -0.646 0.000 3.105) 3.172 3.531 ( -2.270 0.000 -1.977) 3.011 3.640 ( 0.093 0.000 -0.172) 0.196 3.645 ( -0.125 0.000 -0.234) 0.265 3.694 ( 0.768 0.000 -0.432) 0.881 3.737 ( -0.166 0.000 -0.139) 0.216 3.898 ( 4.155 0.000 2.125) 4.667 3.908 ( 3.903 0.000 0.700) 3.965 4.026 ( -1.903 0.000 0.989) 2.145 4.052 ( 0.714 0.000 0.951) 1.189 4.084 ( -0.738 0.000 0.476) 0.878 4.152 ( -5.384 0.000 -0.316) 5.393 4.319 ( 4.564 0.000 1.504) 4.806 4.477 ( -3.996 0.000 1.445) 4.249 ======================= Grid point 27 (12/36) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -9.869 0.000 5.884) 11.490 0.442 ( 9.869 0.000 5.884) 11.490 0.524 ( -9.117 0.000 6.294) 11.078 0.524 ( 9.117 0.000 6.294) 11.078 0.656 ( -6.749 0.000 5.669) 8.814 0.656 ( 6.749 0.000 5.669) 8.814 0.873 ( -1.109 0.000 -0.241) 1.135 0.873 ( 1.109 0.000 -0.241) 1.135 0.883 ( -2.131 0.000 1.909) 2.861 0.883 ( 2.131 0.000 1.909) 2.861 0.949 ( -2.760 0.000 2.936) 4.030 0.949 ( 2.760 0.000 2.936) 4.030 1.106 ( -6.355 0.000 -2.917) 6.993 1.106 ( 6.355 0.000 -2.917) 6.993 1.219 ( -3.647 0.000 -0.934) 3.764 1.219 ( 3.647 0.000 -0.934) 3.764 1.294 ( -2.441 0.000 0.134) 2.445 1.294 ( 2.441 0.000 0.134) 2.445 1.306 ( -1.161 0.000 0.572) 1.295 1.306 ( 1.161 0.000 0.572) 1.295 1.397 ( -2.375 0.000 -1.623) 2.877 1.397 ( 2.375 0.000 -1.623) 2.877 1.463 ( -1.219 0.000 -1.871) 2.233 1.463 ( 1.219 0.000 -1.871) 2.233 1.469 ( -1.435 0.000 -0.781) 1.634 1.469 ( 1.435 0.000 -0.781) 1.634 1.515 ( -1.284 0.000 -2.312) 2.645 1.515 ( 1.284 0.000 -2.312) 2.645 1.611 ( -0.730 0.000 -0.897) 1.156 1.611 ( 0.730 0.000 -0.897) 1.156 1.613 ( -1.978 0.000 -2.095) 2.881 1.613 ( 1.978 0.000 -2.095) 2.881 1.700 ( -1.662 0.000 -0.052) 1.663 1.700 ( 1.662 0.000 -0.052) 1.663 1.767 ( -0.434 0.000 0.131) 0.453 1.767 ( 0.434 0.000 0.131) 0.453 1.833 ( -1.312 0.000 -0.425) 1.379 1.833 ( 1.312 0.000 -0.425) 1.379 1.910 ( -1.373 0.000 -0.109) 1.377 1.910 ( 1.373 0.000 -0.109) 1.377 1.973 ( -1.008 0.000 -1.242) 1.599 1.973 ( 1.008 0.000 -1.242) 1.599 2.042 ( -2.792 0.000 1.002) 2.967 2.042 ( 2.792 0.000 1.002) 2.967 2.115 ( -2.570 0.000 -2.696) 3.725 2.115 ( 2.570 0.000 -2.696) 3.725 2.271 ( -1.446 0.000 1.464) 2.058 2.271 ( 1.446 0.000 1.464) 2.058 2.305 ( -1.118 0.000 2.790) 3.006 2.305 ( 1.118 0.000 2.790) 3.006 2.329 ( -2.622 0.000 -3.042) 4.016 2.329 ( 2.622 0.000 -3.042) 4.016 2.411 ( -2.262 0.000 -0.323) 2.285 2.411 ( 2.262 0.000 -0.323) 2.285 2.452 ( -0.804 0.000 -1.147) 1.401 2.452 ( 0.804 0.000 -1.147) 1.401 2.454 ( -3.536 0.000 0.626) 3.591 2.454 ( 3.536 0.000 0.626) 3.591 2.548 ( -0.625 0.000 -1.399) 1.533 2.548 ( 0.625 0.000 -1.399) 1.533 2.610 ( -3.067 0.000 -1.446) 3.391 2.610 ( 3.067 0.000 -1.446) 3.391 2.618 ( -0.943 0.000 3.293) 3.426 2.618 ( 0.943 0.000 3.293) 3.426 2.732 ( -1.055 0.000 0.811) 1.331 2.732 ( 1.055 0.000 0.811) 1.331 2.825 ( -0.842 0.000 0.005) 0.842 2.825 ( 0.842 0.000 0.005) 0.842 2.922 ( -0.487 0.000 -1.509) 1.585 2.922 ( 0.487 0.000 -1.509) 1.585 2.967 ( -2.321 0.000 0.883) 2.483 2.967 ( 2.321 0.000 0.883) 2.483 2.978 ( -1.981 0.000 -0.428) 2.026 2.978 ( 1.981 0.000 -0.428) 2.026 3.156 ( -4.223 0.000 -3.430) 5.441 3.156 ( 4.223 0.000 -3.430) 5.441 3.160 ( -1.724 0.000 -0.641) 1.839 3.160 ( 1.724 0.000 -0.641) 1.839 3.292 ( -0.814 0.000 0.584) 1.002 3.292 ( 0.814 0.000 0.584) 1.002 3.392 ( -1.571 0.000 1.735) 2.341 3.392 ( 1.571 0.000 1.735) 2.341 3.481 ( -2.710 0.000 0.815) 2.830 3.481 ( 2.710 0.000 0.815) 2.830 3.642 ( -0.154 0.000 -0.194) 0.247 3.642 ( 0.154 0.000 -0.194) 0.247 3.713 ( -1.472 0.000 0.332) 1.509 3.713 ( 1.472 0.000 0.332) 1.509 3.955 ( -2.223 0.000 1.942) 2.952 3.955 ( 2.223 0.000 1.942) 2.952 4.046 ( -5.975 0.000 -2.646) 6.535 4.046 ( 5.975 0.000 -2.646) 6.535 4.068 ( -1.028 0.000 0.701) 1.244 4.068 ( 1.028 0.000 0.701) 1.244 4.401 ( -4.555 0.000 2.492) 5.192 4.401 ( 4.555 0.000 2.492) 5.192 ======================= Grid point 30 (13/36) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 10.416 5.241) 11.661 0.352 ( 0.000 10.205 6.321) 12.004 0.646 ( 0.000 8.584 4.855) 9.862 0.722 ( 0.000 6.673 1.645) 6.873 0.736 ( 0.000 1.327 3.287) 3.544 0.769 ( 0.000 6.863 5.034) 8.511 0.853 ( 0.000 2.535 1.695) 3.049 0.855 ( 0.000 2.214 0.910) 2.393 0.908 ( 0.000 4.637 -0.257) 4.644 0.913 ( 0.000 2.598 1.820) 3.172 0.994 ( 0.000 0.239 2.720) 2.731 1.062 ( 0.000 -1.766 -1.578) 2.368 1.065 ( 0.000 -6.446 -1.649) 6.654 1.113 ( 0.000 2.855 -0.759) 2.954 1.137 ( 0.000 1.391 0.358) 1.437 1.204 ( 0.000 0.985 2.486) 2.674 1.273 ( 0.000 -6.646 0.261) 6.651 1.296 ( 0.000 -2.558 -0.191) 2.566 1.319 ( 0.000 -0.505 -3.381) 3.418 1.328 ( 0.000 -1.502 0.917) 1.759 1.385 ( 0.000 -2.958 -3.115) 4.296 1.405 ( 0.000 5.779 -0.567) 5.807 1.415 ( 0.000 -1.088 -3.613) 3.774 1.452 ( 0.000 2.151 0.562) 2.223 1.492 ( 0.000 1.732 -0.434) 1.786 1.511 ( 0.000 -5.755 -3.058) 6.517 1.546 ( 0.000 1.550 -1.544) 2.188 1.553 ( 0.000 -1.160 -0.492) 1.260 1.587 ( 0.000 -1.994 0.439) 2.042 1.600 ( 0.000 0.976 0.040) 0.977 1.619 ( 0.000 0.860 -0.435) 0.964 1.649 ( 0.000 -2.682 0.558) 2.739 1.652 ( 0.000 -4.457 -2.294) 5.013 1.711 ( 0.000 4.916 0.827) 4.985 1.782 ( 0.000 3.493 -2.694) 4.411 1.793 ( 0.000 1.331 -1.520) 2.021 1.850 ( 0.000 -1.125 0.474) 1.221 1.874 ( 0.000 1.168 3.637) 3.820 1.887 ( 0.000 3.884 -0.286) 3.895 1.928 ( 0.000 1.571 0.081) 1.573 1.981 ( 0.000 -0.730 -1.825) 1.966 1.994 ( 0.000 4.261 1.909) 4.669 2.021 ( 0.000 5.109 -1.514) 5.329 2.050 ( 0.000 0.216 -3.511) 3.518 2.092 ( 0.000 -3.627 0.560) 3.670 2.157 ( 0.000 1.241 2.337) 2.646 2.250 ( 0.000 -2.171 1.560) 2.673 2.266 ( 0.000 -0.118 -1.285) 1.291 2.319 ( 0.000 -1.716 2.051) 2.675 2.323 ( 0.000 2.910 0.491) 2.951 2.349 ( 0.000 1.372 -0.113) 1.377 2.376 ( 0.000 2.409 0.439) 2.448 2.404 ( 0.000 0.013 -0.648) 0.648 2.431 ( 0.000 -2.758 -1.489) 3.134 2.445 ( 0.000 -1.733 -0.933) 1.968 2.461 ( 0.000 -0.877 -1.410) 1.660 2.474 ( 0.000 3.398 -2.315) 4.112 2.488 ( 0.000 -2.711 -1.958) 3.345 2.535 ( 0.000 -1.957 0.369) 1.991 2.539 ( 0.000 -0.651 1.478) 1.615 2.585 ( 0.000 1.218 -1.609) 2.018 2.618 ( 0.000 1.378 1.611) 2.120 2.633 ( 0.000 -0.911 1.102) 1.430 2.638 ( 0.000 -1.798 0.814) 1.974 2.663 ( 0.000 1.001 2.021) 2.255 2.702 ( 0.000 -0.806 -0.000) 0.806 2.725 ( 0.000 1.044 1.778) 2.062 2.767 ( 0.000 -2.963 1.924) 3.533 2.770 ( 0.000 -4.118 -0.299) 4.129 2.869 ( 0.000 -5.695 -2.483) 6.212 2.889 ( 0.000 -2.399 -0.548) 2.461 2.915 ( 0.000 -2.678 0.120) 2.681 2.994 ( 0.000 5.541 0.082) 5.541 3.045 ( 0.000 -0.746 0.737) 1.049 3.073 ( 0.000 2.223 0.005) 2.223 3.114 ( 0.000 1.618 -1.160) 1.991 3.184 ( 0.000 -2.221 -2.494) 3.339 3.240 ( 0.000 -3.820 0.794) 3.902 3.262 ( 0.000 2.666 -3.017) 4.026 3.273 ( 0.000 -7.663 -0.137) 7.664 3.314 ( 0.000 -4.289 1.616) 4.583 3.337 ( 0.000 -3.695 -0.638) 3.749 3.416 ( 0.000 -1.744 0.025) 1.744 3.470 ( 0.000 -4.211 -1.816) 4.586 3.688 ( 0.000 -0.388 0.314) 0.500 3.712 ( 0.000 1.384 -0.956) 1.682 3.783 ( 0.000 3.573 2.734) 4.499 3.853 ( 0.000 4.528 -2.918) 5.387 3.890 ( 0.000 7.490 1.459) 7.631 3.893 ( 0.000 3.273 2.561) 4.156 4.022 ( 0.000 -0.148 -0.875) 0.887 4.120 ( 0.000 1.441 -0.533) 1.537 4.168 ( 0.000 -1.622 1.755) 2.390 4.196 ( 0.000 6.182 3.941) 7.332 4.242 ( 0.000 -1.849 -2.374) 3.009 4.500 ( 0.000 -1.743 -2.659) 3.180 ======================= Grid point 31 (14/36) ======================= q-point: ( 0.25 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 5.029 5.643 6.575) 10.018 0.416 ( 5.490 9.682 5.536) 12.431 0.640 ( -3.532 2.345 4.307) 6.043 0.676 ( -6.452 0.955 0.229) 6.526 0.746 ( 3.247 14.137 7.504) 16.331 0.787 ( -2.379 3.019 0.678) 3.903 0.820 ( 2.499 1.106 1.562) 3.147 0.882 ( -1.680 0.864 -1.057) 2.165 0.884 ( 2.023 2.695 -0.031) 3.370 0.939 ( 1.386 2.924 3.351) 4.658 0.970 ( -1.220 2.174 1.757) 3.050 1.035 ( -2.503 1.074 0.355) 2.747 1.064 ( -0.069 0.086 0.365) 0.382 1.118 ( -0.006 -0.976 -2.852) 3.014 1.174 ( 2.843 0.707 -1.063) 3.117 1.227 ( 2.234 0.128 2.625) 3.449 1.264 ( 0.476 -3.699 -0.357) 3.747 1.300 ( -1.726 -1.173 -1.574) 2.614 1.305 ( -0.137 -5.285 -0.431) 5.304 1.364 ( 1.885 -1.503 -0.640) 2.494 1.393 ( -1.776 3.402 -1.093) 3.990 1.395 ( 1.406 0.007 -1.567) 2.105 1.419 ( -1.583 1.684 -1.436) 2.721 1.421 ( 0.616 -0.629 -1.560) 1.791 1.480 ( -0.561 2.799 -0.097) 2.857 1.511 ( -2.607 0.851 -0.907) 2.888 1.521 ( -0.390 -3.402 -0.599) 3.476 1.548 ( -1.572 0.270 -1.752) 2.369 1.581 ( -0.543 -1.391 -0.985) 1.789 1.591 ( -0.355 -1.324 -0.858) 1.618 1.613 ( -0.379 -2.029 0.231) 2.077 1.636 ( 0.043 0.686 -1.484) 1.635 1.658 ( -0.257 -4.010 -0.656) 4.072 1.691 ( -2.062 2.888 -0.639) 3.606 1.776 ( 0.177 3.063 -0.664) 3.139 1.799 ( 0.369 0.496 -0.845) 1.047 1.855 ( 0.236 2.409 1.721) 2.970 1.870 ( 1.448 0.617 -0.213) 1.588 1.905 ( -0.421 2.047 0.572) 2.167 1.928 ( -0.378 3.731 0.439) 3.776 1.986 ( 0.887 0.020 -1.946) 2.138 2.006 ( 0.208 3.033 -0.595) 3.098 2.017 ( 1.387 1.269 0.066) 1.881 2.071 ( 1.361 0.906 -1.608) 2.294 2.079 ( -1.120 -2.818 0.166) 3.037 2.139 ( -1.711 0.687 1.740) 2.535 2.256 ( 0.572 -2.019 1.886) 2.821 2.274 ( 0.578 -0.545 -0.211) 0.822 2.295 ( -1.106 -0.135 1.266) 1.686 2.334 ( -2.338 1.795 0.628) 3.013 2.345 ( 1.295 2.438 -0.010) 2.761 2.378 ( 0.556 0.263 -0.628) 0.879 2.390 ( 0.948 3.247 -1.298) 3.623 2.421 ( -0.880 -2.530 -0.640) 2.754 2.429 ( -0.739 -1.475 0.074) 1.651 2.455 ( -1.339 0.726 -2.648) 3.055 2.479 ( 0.148 2.138 -1.113) 2.415 2.503 ( 1.860 -1.420 -1.797) 2.950 2.541 ( -0.035 -0.823 1.143) 1.408 2.549 ( -0.260 -1.147 -0.284) 1.210 2.560 ( -1.315 1.605 -1.557) 2.595 2.607 ( -0.746 -0.274 1.687) 1.865 2.627 ( -0.225 -1.688 0.681) 1.834 2.654 ( -0.598 -0.332 0.172) 0.705 2.695 ( 1.635 0.249 1.956) 2.561 2.724 ( 1.521 -1.308 1.688) 2.622 2.745 ( 2.340 -1.727 -0.758) 3.005 2.778 ( 0.839 -3.741 0.852) 3.928 2.801 ( 3.477 -4.728 -0.055) 5.869 2.863 ( -0.315 -5.786 -2.036) 6.142 2.903 ( 1.148 -2.523 -0.666) 2.851 2.918 ( 0.343 -2.668 0.403) 2.720 2.995 ( 0.340 4.146 0.567) 4.198 3.040 ( -1.922 1.977 -0.193) 2.764 3.074 ( 2.354 0.127 0.136) 2.362 3.145 ( 2.008 1.412 -0.860) 2.601 3.177 ( -0.719 -1.844 -2.777) 3.410 3.233 ( -0.843 -1.591 -0.726) 1.942 3.248 ( -1.804 -6.020 0.193) 6.287 3.263 ( -0.744 0.288 -1.675) 1.855 3.325 ( 0.975 -3.671 1.057) 3.942 3.342 ( 1.235 -4.386 0.484) 4.582 3.402 ( -1.376 -2.081 0.467) 2.538 3.441 ( -2.717 -4.189 -1.046) 5.102 3.693 ( 0.950 0.461 0.044) 1.057 3.723 ( 0.197 2.114 -0.517) 2.185 3.797 ( 1.395 5.622 1.815) 6.070 3.861 ( -1.555 5.703 1.276) 6.048 3.902 ( 3.553 0.551 0.142) 3.598 3.909 ( 1.404 4.685 0.881) 4.969 3.991 ( -2.333 -0.430 -0.503) 2.425 4.110 ( -3.630 -2.426 -0.355) 4.381 4.141 ( 0.169 2.439 -0.194) 2.453 4.182 ( -0.858 7.651 0.928) 7.754 4.292 ( 4.112 -2.165 0.855) 4.725 4.455 ( -4.323 -1.506 -0.514) 4.607 ======================= Grid point 32 (15/36) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -5.738 2.810 5.505) 8.434 0.487 ( 5.738 2.810 5.505) 8.434 0.553 ( -2.012 4.634 4.198) 6.569 0.553 ( 2.012 4.634 4.198) 6.569 0.779 ( -0.037 4.029 1.201) 4.204 0.779 ( 0.037 4.029 1.201) 4.204 0.852 ( -1.925 1.970 0.013) 2.754 0.852 ( 1.925 1.970 0.013) 2.754 0.922 ( -1.885 2.993 1.522) 3.851 0.922 ( 1.885 2.993 1.522) 3.851 0.994 ( -2.022 4.076 2.453) 5.169 0.994 ( 2.022 4.076 2.453) 5.169 1.092 ( -2.899 -0.420 -2.205) 3.666 1.092 ( 2.899 -0.420 -2.205) 3.666 1.222 ( -2.901 -0.136 -0.783) 3.008 1.222 ( 2.901 -0.136 -0.783) 3.008 1.280 ( -0.783 -2.250 0.955) 2.567 1.280 ( 0.783 -2.250 0.955) 2.567 1.326 ( -3.187 -0.441 1.360) 3.493 1.326 ( 3.187 -0.441 1.360) 3.493 1.393 ( -0.891 -1.233 -3.321) 3.653 1.393 ( 0.891 -1.233 -3.321) 3.653 1.443 ( -1.591 3.315 -2.166) 4.268 1.443 ( 1.591 3.315 -2.166) 4.268 1.466 ( -1.917 -1.098 1.252) 2.539 1.466 ( 1.917 -1.098 1.252) 2.539 1.518 ( -0.973 0.751 -1.286) 1.779 1.518 ( 0.973 0.751 -1.286) 1.779 1.583 ( -0.614 -2.131 -1.637) 2.757 1.583 ( 0.614 -2.131 -1.637) 2.757 1.630 ( -1.528 -3.515 -0.419) 3.856 1.630 ( 1.528 -3.515 -0.419) 3.856 1.656 ( -1.254 1.830 -1.400) 2.623 1.656 ( 1.254 1.830 -1.400) 2.623 1.792 ( -1.145 1.495 0.199) 1.893 1.792 ( 1.145 1.495 0.199) 1.893 1.875 ( -1.336 3.033 1.132) 3.502 1.875 ( 1.336 3.033 1.132) 3.502 1.906 ( -1.219 1.898 -0.963) 2.452 1.906 ( 1.219 1.898 -0.963) 2.452 2.005 ( -0.642 0.964 -1.256) 1.708 2.005 ( 0.642 0.964 -1.256) 1.708 2.046 ( -1.792 -0.979 0.149) 2.047 2.046 ( 1.792 -0.979 0.149) 2.047 2.106 ( -1.956 0.608 0.457) 2.099 2.106 ( 1.956 0.608 0.457) 2.099 2.269 ( -0.843 -2.441 2.016) 3.277 2.269 ( 0.843 -2.441 2.016) 3.277 2.299 ( -1.344 2.105 0.048) 2.498 2.299 ( 1.344 2.105 0.048) 2.498 2.375 ( -1.707 2.331 -1.488) 3.250 2.375 ( 1.707 2.331 -1.488) 3.250 2.403 ( -1.313 -1.504 -0.235) 2.010 2.403 ( 1.313 -1.504 -0.235) 2.010 2.433 ( -0.747 0.215 -1.117) 1.361 2.433 ( 0.747 0.215 -1.117) 1.361 2.495 ( -1.895 2.541 -0.289) 3.183 2.495 ( 1.895 2.541 -0.289) 3.183 2.545 ( -0.532 -0.525 -2.396) 2.510 2.545 ( 0.532 -0.525 -2.396) 2.510 2.575 ( -2.416 -1.012 0.828) 2.747 2.575 ( 2.416 -1.012 0.828) 2.747 2.637 ( -1.010 -0.300 1.185) 1.585 2.637 ( 1.010 -0.300 1.185) 1.585 2.721 ( -1.051 -0.263 2.165) 2.421 2.721 ( 1.051 -0.263 2.165) 2.421 2.776 ( -1.008 -4.005 -0.725) 4.193 2.776 ( 1.008 -4.005 -0.725) 4.193 2.853 ( -1.468 -5.706 -1.137) 6.000 2.853 ( 1.468 -5.706 -1.137) 6.000 2.920 ( -0.476 -2.757 0.210) 2.805 2.920 ( 0.476 -2.757 0.210) 2.805 3.010 ( -1.325 2.884 0.195) 3.180 3.010 ( 1.325 2.884 0.195) 3.180 3.127 ( -3.158 -1.100 -0.878) 3.458 3.127 ( 3.158 -1.100 -0.878) 3.458 3.198 ( -2.411 0.871 -2.351) 3.478 3.198 ( 2.411 0.871 -2.351) 3.478 3.244 ( -0.788 -3.456 0.560) 3.588 3.244 ( 0.788 -3.456 0.560) 3.588 3.352 ( -1.259 -2.975 0.235) 3.239 3.352 ( 1.259 -2.975 0.235) 3.239 3.395 ( -1.815 -4.030 0.396) 4.438 3.395 ( 1.815 -4.030 0.396) 4.438 3.714 ( -1.049 1.790 -0.173) 2.082 3.714 ( 1.049 1.790 -0.173) 2.082 3.827 ( -2.011 7.866 1.227) 8.211 3.827 ( 2.011 7.866 1.227) 8.211 3.928 ( -1.822 -0.690 2.750) 3.370 3.928 ( 1.822 -0.690 2.750) 3.370 4.021 ( -5.464 -1.619 -2.290) 6.142 4.021 ( 5.464 -1.619 -2.290) 6.142 4.162 ( -1.434 6.043 -0.364) 6.221 4.162 ( 1.434 6.043 -0.364) 6.221 4.372 ( -4.829 -1.997 1.199) 5.362 4.372 ( 4.829 -1.997 1.199) 5.362 ======================= Grid point 35 (16/36) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.000 10.029 1.671) 10.168 0.607 ( 0.000 12.379 -1.495) 12.469 0.687 ( 0.000 -0.919 -0.956) 1.326 0.763 ( 0.000 -0.754 -0.737) 1.055 0.785 ( 0.000 1.470 0.159) 1.478 0.836 ( 0.000 0.979 2.352) 2.547 0.913 ( 0.000 -0.067 0.491) 0.495 0.914 ( 0.000 -1.118 -0.465) 1.211 0.920 ( 0.000 -9.762 -2.756) 10.143 0.957 ( 0.000 -1.718 0.047) 1.719 0.977 ( 0.000 1.664 2.469) 2.978 1.026 ( 0.000 -0.670 3.855) 3.912 1.072 ( 0.000 11.741 4.449) 12.555 1.142 ( 0.000 -1.827 -0.230) 1.842 1.174 ( 0.000 -2.905 1.189) 3.139 1.199 ( 0.000 5.184 -1.120) 5.303 1.216 ( 0.000 2.148 -1.748) 2.769 1.260 ( 0.000 2.102 3.548) 4.124 1.288 ( 0.000 -5.565 -2.304) 6.023 1.340 ( 0.000 -2.066 -0.069) 2.067 1.347 ( 0.000 0.845 0.630) 1.054 1.352 ( 0.000 -3.268 -3.555) 4.829 1.427 ( 0.000 0.430 -1.611) 1.667 1.452 ( 0.000 -0.018 -3.815) 3.815 1.485 ( 0.000 -2.819 -2.023) 3.469 1.506 ( 0.000 2.053 0.254) 2.068 1.538 ( 0.000 -2.804 3.506) 4.490 1.561 ( 0.000 0.295 0.724) 0.782 1.562 ( 0.000 0.952 -0.956) 1.349 1.593 ( 0.000 -2.204 1.899) 2.910 1.616 ( 0.000 0.229 1.699) 1.714 1.624 ( 0.000 0.255 -0.654) 0.702 1.731 ( 0.000 9.080 -1.687) 9.236 1.808 ( 0.000 4.632 0.333) 4.644 1.835 ( 0.000 2.303 -0.251) 2.316 1.835 ( 0.000 0.159 -1.901) 1.907 1.859 ( 0.000 3.273 -2.047) 3.860 1.925 ( 0.000 -1.987 -1.749) 2.647 1.935 ( 0.000 -1.588 0.103) 1.592 1.943 ( 0.000 4.714 3.560) 5.907 1.959 ( 0.000 -1.931 -1.892) 2.703 2.009 ( 0.000 -1.332 1.784) 2.226 2.044 ( 0.000 -0.696 -1.102) 1.304 2.075 ( 0.000 -0.810 -0.979) 1.271 2.103 ( 0.000 4.972 1.158) 5.105 2.179 ( 0.000 0.608 3.756) 3.805 2.189 ( 0.000 -3.203 1.752) 3.650 2.217 ( 0.000 -3.515 3.191) 4.747 2.324 ( 0.000 1.947 -1.387) 2.390 2.344 ( 0.000 -1.008 0.670) 1.210 2.347 ( 0.000 -2.345 -0.617) 2.425 2.374 ( 0.000 -1.126 -0.265) 1.157 2.400 ( 0.000 1.742 -1.851) 2.541 2.420 ( 0.000 -0.825 -2.137) 2.291 2.434 ( 0.000 0.260 -0.799) 0.841 2.455 ( 0.000 -1.752 -0.978) 2.006 2.470 ( 0.000 1.491 -1.709) 2.268 2.493 ( 0.000 -1.698 0.258) 1.718 2.533 ( 0.000 2.511 0.182) 2.518 2.576 ( 0.000 4.860 -0.829) 4.931 2.583 ( 0.000 -2.228 1.196) 2.529 2.610 ( 0.000 0.397 -2.037) 2.075 2.616 ( 0.000 -0.152 -0.230) 0.276 2.647 ( 0.000 0.343 0.217) 0.406 2.679 ( 0.000 0.484 -0.863) 0.990 2.689 ( 0.000 -2.089 0.348) 2.118 2.697 ( 0.000 -2.222 0.119) 2.225 2.720 ( 0.000 1.821 0.205) 1.832 2.742 ( 0.000 -5.441 -2.974) 6.201 2.776 ( 0.000 0.544 2.332) 2.395 2.834 ( 0.000 -0.921 2.539) 2.701 2.869 ( 0.000 -1.853 1.938) 2.681 3.035 ( 0.000 0.060 -0.123) 0.137 3.059 ( 0.000 -1.549 -0.582) 1.654 3.103 ( 0.000 -0.664 -0.978) 1.183 3.119 ( 0.000 -3.958 -0.920) 4.064 3.162 ( 0.000 0.955 -0.709) 1.189 3.164 ( 0.000 1.707 0.266) 1.728 3.167 ( 0.000 1.025 -1.294) 1.651 3.246 ( 0.000 -3.747 -0.418) 3.771 3.264 ( 0.000 -1.008 1.826) 2.086 3.285 ( 0.000 -1.982 -0.247) 1.997 3.400 ( 0.000 0.341 -2.678) 2.699 3.418 ( 0.000 -1.265 -2.355) 2.673 3.690 ( 0.000 0.708 0.625) 0.944 3.715 ( 0.000 -1.349 0.778) 1.557 3.823 ( 0.000 3.317 2.483) 4.144 3.883 ( 0.000 -1.280 0.807) 1.513 3.958 ( 0.000 3.960 3.160) 5.066 4.024 ( 0.000 0.399 -2.547) 2.578 4.068 ( 0.000 -3.151 1.943) 3.702 4.087 ( 0.000 -3.483 -2.820) 4.482 4.107 ( 0.000 7.201 0.884) 7.255 4.212 ( 0.000 -2.066 -0.221) 2.078 4.348 ( 0.000 6.354 0.244) 6.358 4.449 ( 0.000 -3.539 -1.875) 4.005 ======================= Grid point 36 (17/36) ======================= q-point: ( 0.25 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -0.881 9.422 1.074) 9.524 0.643 ( 2.106 8.628 0.719) 8.910 0.655 ( -3.607 0.161 -0.463) 3.640 0.703 ( -4.898 -1.814 0.754) 5.277 0.754 ( -2.354 -0.819 -1.419) 2.868 0.806 ( -2.858 2.980 1.184) 4.295 0.891 ( -1.649 -2.713 0.357) 3.195 0.892 ( -0.348 -5.067 -0.226) 5.084 0.968 ( 3.447 1.974 1.174) 4.142 0.991 ( 2.632 1.820 1.084) 3.379 1.019 ( 2.581 -0.124 1.036) 2.784 1.034 ( 1.305 0.510 2.536) 2.897 1.089 ( 1.112 5.526 1.640) 5.870 1.150 ( 0.580 -2.651 -0.043) 2.714 1.163 ( -2.634 1.091 -1.196) 3.092 1.195 ( 0.854 -0.756 0.514) 1.251 1.227 ( -0.193 -0.302 -1.202) 1.254 1.257 ( 2.229 1.352 -1.272) 2.901 1.307 ( 2.156 2.397 -0.727) 3.305 1.341 ( -0.434 0.838 -3.417) 3.545 1.367 ( 1.250 -1.434 -1.131) 2.213 1.388 ( 3.198 -2.936 0.559) 4.378 1.424 ( -2.379 -1.145 -2.818) 3.861 1.431 ( -1.246 -1.944 -0.394) 2.342 1.451 ( -0.554 0.185 -0.988) 1.148 1.502 ( -0.689 0.902 0.180) 1.149 1.527 ( -1.759 -3.995 1.438) 4.595 1.544 ( -1.947 -1.047 0.272) 2.227 1.579 ( 1.461 1.478 1.080) 2.342 1.588 ( -0.380 -0.485 2.395) 2.472 1.599 ( -0.869 1.747 0.956) 2.173 1.622 ( -0.852 0.798 1.062) 1.579 1.737 ( 0.605 8.490 -0.899) 8.559 1.787 ( -1.764 5.055 0.183) 5.357 1.820 ( -1.105 1.804 -0.521) 2.179 1.826 ( -0.486 0.643 -1.578) 1.771 1.880 ( 1.549 1.590 -2.193) 3.120 1.921 ( -0.742 -1.403 -0.426) 1.643 1.939 ( 0.696 4.114 1.349) 4.385 1.943 ( 0.654 -1.958 -1.252) 2.415 1.972 ( 0.648 -3.092 -0.289) 3.172 2.011 ( 0.493 -1.030 0.687) 1.332 2.035 ( -1.356 0.581 -0.821) 1.688 2.056 ( -1.635 0.244 -0.958) 1.911 2.117 ( 1.260 3.315 1.787) 3.971 2.161 ( -1.332 1.000 3.927) 4.266 2.194 ( 0.262 -3.338 1.961) 3.881 2.213 ( -0.456 -3.683 2.864) 4.688 2.328 ( 0.308 1.786 -1.086) 2.113 2.337 ( -0.495 -0.419 0.094) 0.655 2.349 ( 0.085 -2.206 -0.335) 2.233 2.365 ( -0.946 -1.621 -0.483) 1.938 2.403 ( 0.868 2.247 -1.301) 2.738 2.424 ( 0.073 0.611 -1.982) 2.076 2.447 ( 0.364 -1.071 -1.262) 1.695 2.464 ( 1.557 -2.156 -1.494) 3.050 2.473 ( 0.116 2.662 -1.173) 2.911 2.493 ( -0.022 -0.593 0.199) 0.626 2.528 ( -0.203 -0.355 0.612) 0.736 2.533 ( -1.967 -0.863 1.683) 2.729 2.603 ( 0.072 0.861 -0.071) 0.867 2.616 ( 0.503 3.145 -2.286) 3.920 2.625 ( 1.175 2.427 -1.867) 3.280 2.649 ( -0.568 0.494 -1.122) 1.352 2.675 ( 0.276 -2.503 -1.533) 2.948 2.702 ( 0.350 -1.359 0.562) 1.511 2.713 ( 0.528 -2.450 -0.512) 2.558 2.742 ( 0.628 -5.608 -2.629) 6.226 2.744 ( 2.173 1.806 1.677) 3.286 2.781 ( 0.532 2.370 3.187) 4.007 2.839 ( 0.625 -2.730 2.180) 3.549 2.867 ( -0.298 -2.509 2.181) 3.337 3.038 ( 0.371 0.614 -0.115) 0.727 3.061 ( -0.094 -1.076 -0.991) 1.466 3.091 ( -0.637 -1.024 0.148) 1.215 3.112 ( -0.834 -4.445 -0.908) 4.612 3.159 ( 0.287 1.716 -0.419) 1.790 3.170 ( 0.143 1.599 -1.147) 1.973 3.191 ( 1.948 0.592 -0.670) 2.144 3.252 ( -0.232 -3.826 -0.632) 3.885 3.278 ( 0.836 -1.256 0.783) 1.700 3.283 ( 1.550 -0.891 -0.319) 1.816 3.375 ( -2.625 -0.100 -2.083) 3.353 3.390 ( -2.786 -1.303 -1.987) 3.662 3.716 ( 2.905 1.868 0.398) 3.477 3.756 ( 3.806 -0.888 0.080) 3.909 3.822 ( -0.252 2.726 2.091) 3.445 3.892 ( 0.366 -2.104 0.782) 2.274 3.947 ( -0.586 2.809 2.339) 3.702 3.986 ( -3.325 0.455 -0.356) 3.375 4.014 ( -3.782 0.021 0.887) 3.885 4.037 ( -2.981 -2.591 2.289) 4.565 4.195 ( 5.382 3.585 -1.988) 6.766 4.254 ( 3.928 -1.239 -0.860) 4.208 4.332 ( -1.817 5.546 -0.100) 5.837 4.416 ( -3.491 -2.697 -1.607) 4.695 ======================= Grid point 37 (18/36) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -5.227 4.935 1.120) 7.275 0.559 ( 5.227 4.935 1.120) 7.275 0.661 ( -0.758 -1.370 0.541) 1.656 0.661 ( 0.758 -1.370 0.541) 1.656 0.754 ( -2.403 4.161 0.253) 4.812 0.754 ( 2.403 4.161 0.253) 4.812 0.884 ( -0.482 -3.547 0.251) 3.589 0.884 ( 0.482 -3.547 0.251) 3.589 1.006 ( -0.712 3.887 1.579) 4.255 1.006 ( 0.712 3.887 1.579) 4.255 1.055 ( -0.562 -0.448 1.891) 2.023 1.055 ( 0.562 -0.448 1.891) 2.023 1.112 ( -2.501 2.168 -0.891) 3.428 1.112 ( 2.501 2.168 -0.891) 3.428 1.168 ( -1.741 -3.771 -0.148) 4.156 1.168 ( 1.741 -3.771 -0.148) 4.156 1.276 ( -2.179 3.415 -3.998) 5.692 1.276 ( 2.179 3.415 -3.998) 5.692 1.331 ( -1.411 -1.031 -1.743) 2.468 1.331 ( 1.411 -1.031 -1.743) 2.468 1.372 ( -1.444 0.727 -2.404) 2.897 1.372 ( 1.444 0.727 -2.404) 2.897 1.432 ( -1.310 -1.996 1.463) 2.800 1.432 ( 1.310 -1.996 1.463) 2.800 1.476 ( -2.579 -0.632 0.058) 2.656 1.476 ( 2.579 -0.632 0.058) 2.656 1.506 ( -1.348 -2.607 1.079) 3.127 1.506 ( 1.348 -2.607 1.079) 3.127 1.588 ( -0.405 2.066 2.519) 3.283 1.588 ( 0.405 2.066 2.519) 3.283 1.603 ( -1.033 1.753 0.970) 2.254 1.603 ( 1.033 1.753 0.970) 2.254 1.756 ( -1.608 6.482 -0.093) 6.679 1.756 ( 1.608 6.482 -0.093) 6.679 1.816 ( -0.575 0.221 -1.076) 1.240 1.816 ( 0.575 0.221 -1.076) 1.240 1.903 ( -1.204 0.145 -1.423) 1.870 1.903 ( 1.204 0.145 -1.423) 1.870 1.951 ( -0.264 -0.489 -0.554) 0.784 1.951 ( 0.264 -0.489 -0.554) 0.784 1.995 ( -2.412 0.174 0.049) 2.419 1.995 ( 2.412 0.174 0.049) 2.419 2.030 ( -1.408 -0.455 -0.742) 1.655 2.030 ( 1.408 -0.455 -0.742) 1.655 2.139 ( -1.183 2.167 3.290) 4.113 2.139 ( 1.183 2.167 3.290) 4.113 2.202 ( -0.690 -3.672 2.394) 4.437 2.202 ( 0.690 -3.672 2.394) 4.437 2.331 ( -0.168 0.774 -0.582) 0.983 2.331 ( 0.168 0.774 -0.582) 0.983 2.352 ( -0.427 -1.704 -0.479) 1.821 2.352 ( 0.427 -1.704 -0.479) 1.821 2.419 ( -0.717 1.694 -0.693) 1.966 2.419 ( 0.717 1.694 -0.693) 1.966 2.456 ( -1.095 -0.275 -1.977) 2.277 2.456 ( 1.095 -0.275 -1.977) 2.277 2.496 ( -1.495 -0.958 0.359) 1.811 2.496 ( 1.495 -0.958 0.359) 1.811 2.518 ( -1.147 -1.139 -0.441) 1.676 2.518 ( 1.147 -1.139 -0.441) 1.676 2.614 ( -0.650 2.744 -0.793) 2.929 2.614 ( 0.650 2.744 -0.793) 2.929 2.638 ( -0.591 2.104 -1.267) 2.526 2.638 ( 0.591 2.104 -1.267) 2.526 2.689 ( -1.337 -2.659 -1.505) 3.335 2.689 ( 1.337 -2.659 -1.505) 3.335 2.729 ( -1.357 -3.129 -0.886) 3.523 2.729 ( 1.357 -3.129 -0.886) 3.523 2.783 ( -1.043 1.776 2.612) 3.326 2.783 ( 1.043 1.776 2.612) 3.326 2.856 ( -0.997 -3.659 2.176) 4.372 2.856 ( 0.997 -3.659 2.176) 4.372 3.049 ( -0.902 0.840 -0.470) 1.319 3.049 ( 0.902 0.840 -0.470) 1.319 3.095 ( -0.880 -3.621 -0.298) 3.739 3.095 ( 0.880 -3.621 -0.298) 3.739 3.167 ( -0.492 2.070 -0.726) 2.248 3.167 ( 0.492 2.070 -0.726) 2.248 3.226 ( -2.011 -1.640 -0.726) 2.694 3.226 ( 2.011 -1.640 -0.726) 2.694 3.312 ( -1.691 -0.008 -1.235) 2.094 3.312 ( 1.691 -0.008 -1.235) 2.094 3.339 ( -1.794 -2.001 -0.844) 2.817 3.339 ( 1.794 -2.001 -0.844) 2.817 3.773 ( -2.724 3.970 -0.158) 4.817 3.773 ( 2.724 3.970 -0.158) 4.817 3.855 ( -4.130 -3.013 0.414) 5.129 3.855 ( 4.130 -3.013 0.414) 5.129 3.954 ( -0.478 1.570 3.275) 3.663 3.954 ( 0.478 1.570 3.275) 3.663 3.986 ( -1.794 -1.659 1.276) 2.757 3.986 ( 1.794 -1.659 1.276) 2.757 4.277 ( -3.617 4.673 -1.622) 6.128 4.277 ( 3.617 4.673 -1.622) 6.128 4.339 ( -4.669 -1.612 -0.945) 5.029 4.339 ( 4.669 -1.612 -0.945) 5.029 ======================= Grid point 50 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.000 0.000 8.382) 8.382 0.545 ( 0.000 0.000 12.045) 12.045 0.607 ( 0.000 0.000 -4.084) 4.084 0.726 ( 0.000 0.000 11.351) 11.351 0.748 ( 0.000 0.000 0.215) 0.215 0.821 ( 0.000 0.000 8.537) 8.537 0.833 ( 0.000 0.000 6.690) 6.690 0.844 ( 0.000 0.000 0.269) 0.269 0.883 ( 0.000 0.000 -1.893) 1.893 0.963 ( 0.000 0.000 6.530) 6.530 0.997 ( 0.000 0.000 -4.535) 4.535 1.048 ( 0.000 0.000 -0.381) 0.381 1.090 ( 0.000 0.000 2.199) 2.199 1.098 ( 0.000 0.000 -3.400) 3.400 1.127 ( 0.000 0.000 1.077) 1.077 1.227 ( 0.000 0.000 1.050) 1.050 1.296 ( 0.000 0.000 1.504) 1.504 1.297 ( 0.000 0.000 -7.877) 7.877 1.329 ( 0.000 0.000 -4.231) 4.231 1.358 ( 0.000 0.000 2.847) 2.847 1.375 ( 0.000 0.000 -0.209) 0.209 1.385 ( 0.000 0.000 1.954) 1.954 1.407 ( 0.000 0.000 -0.587) 0.587 1.416 ( 0.000 0.000 1.260) 1.260 1.460 ( 0.000 0.000 -2.806) 2.806 1.503 ( 0.000 0.000 -2.578) 2.578 1.504 ( 0.000 0.000 -4.023) 4.023 1.508 ( 0.000 0.000 -0.315) 0.315 1.533 ( 0.000 0.000 -6.206) 6.206 1.557 ( 0.000 0.000 -0.142) 0.142 1.608 ( 0.000 0.000 -1.210) 1.210 1.624 ( 0.000 0.000 -0.770) 0.770 1.694 ( 0.000 0.000 2.194) 2.194 1.730 ( 0.000 0.000 -1.199) 1.199 1.735 ( 0.000 0.000 -1.185) 1.185 1.753 ( 0.000 0.000 -1.621) 1.621 1.806 ( 0.000 0.000 -0.237) 0.237 1.818 ( 0.000 0.000 -0.492) 0.492 1.904 ( 0.000 0.000 -1.925) 1.925 1.942 ( 0.000 0.000 -0.212) 0.212 1.950 ( 0.000 0.000 -1.019) 1.019 1.952 ( 0.000 0.000 -5.175) 5.175 1.969 ( 0.000 0.000 5.552) 5.552 1.993 ( 0.000 0.000 3.514) 3.514 2.136 ( 0.000 0.000 -2.618) 2.618 2.161 ( 0.000 0.000 -5.233) 5.233 2.176 ( 0.000 0.000 3.796) 3.796 2.284 ( 0.000 0.000 -0.406) 0.406 2.312 ( 0.000 0.000 0.712) 0.712 2.317 ( 0.000 0.000 1.955) 1.955 2.327 ( 0.000 0.000 -1.602) 1.602 2.351 ( 0.000 0.000 -1.505) 1.505 2.380 ( 0.000 0.000 -3.155) 3.155 2.431 ( 0.000 0.000 -4.101) 4.101 2.434 ( 0.000 0.000 1.884) 1.884 2.435 ( 0.000 0.000 0.127) 0.127 2.490 ( 0.000 0.000 1.883) 1.883 2.495 ( 0.000 0.000 -1.993) 1.993 2.515 ( 0.000 0.000 -1.964) 1.964 2.566 ( 0.000 0.000 -1.094) 1.094 2.607 ( 0.000 0.000 2.769) 2.769 2.665 ( 0.000 0.000 4.994) 4.994 2.669 ( 0.000 0.000 -0.423) 0.423 2.695 ( 0.000 0.000 1.748) 1.748 2.713 ( 0.000 0.000 0.329) 0.329 2.720 ( 0.000 0.000 5.001) 5.001 2.723 ( 0.000 0.000 0.406) 0.406 2.787 ( 0.000 0.000 -2.357) 2.357 2.846 ( 0.000 0.000 -3.978) 3.978 2.876 ( 0.000 0.000 2.076) 2.076 2.884 ( 0.000 0.000 -3.522) 3.522 2.950 ( 0.000 0.000 -1.267) 1.267 2.956 ( 0.000 0.000 2.790) 2.790 3.060 ( 0.000 0.000 -2.413) 2.413 3.079 ( 0.000 0.000 1.218) 1.218 3.088 ( 0.000 0.000 2.588) 2.588 3.134 ( 0.000 0.000 -3.130) 3.130 3.170 ( 0.000 0.000 -1.552) 1.552 3.295 ( 0.000 0.000 1.244) 1.244 3.350 ( 0.000 0.000 -1.616) 1.616 3.384 ( 0.000 0.000 0.245) 0.245 3.418 ( 0.000 0.000 -0.336) 0.336 3.499 ( 0.000 0.000 -0.896) 0.896 3.506 ( 0.000 0.000 -0.027) 0.027 3.636 ( 0.000 0.000 -0.096) 0.096 3.640 ( 0.000 0.000 -0.292) 0.292 3.692 ( 0.000 0.000 0.684) 0.684 3.711 ( 0.000 0.000 0.490) 0.490 3.940 ( 0.000 0.000 4.148) 4.148 3.971 ( 0.000 0.000 3.838) 3.838 4.069 ( 0.000 0.000 1.362) 1.362 4.070 ( 0.000 0.000 1.347) 1.347 4.096 ( 0.000 0.000 0.052) 0.052 4.195 ( 0.000 0.000 -4.046) 4.046 4.314 ( 0.000 0.000 5.367) 5.367 4.473 ( 0.000 0.000 -3.347) 3.347 ======================= Grid point 51 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 5.603 0.000 7.458) 9.328 0.578 ( 3.473 0.000 10.384) 10.950 0.628 ( 0.082 0.000 -4.082) 4.083 0.721 ( -2.927 0.000 2.288) 3.715 0.736 ( -0.300 0.000 7.806) 7.811 0.779 ( 0.240 0.000 12.413) 12.415 0.851 ( 0.663 0.000 -0.012) 0.663 0.877 ( -0.619 0.000 -1.343) 1.478 0.889 ( 3.342 0.000 4.499) 5.605 0.970 ( -2.785 0.000 -2.845) 3.981 0.980 ( 1.831 0.000 5.666) 5.954 1.032 ( -0.770 0.000 -0.224) 0.802 1.063 ( -2.250 0.000 2.902) 3.672 1.102 ( -0.703 0.000 -3.823) 3.887 1.153 ( 2.171 0.000 0.356) 2.200 1.228 ( -0.370 0.000 -0.756) 0.841 1.284 ( -1.467 0.000 -2.835) 3.192 1.288 ( -0.344 0.000 0.690) 0.771 1.322 ( 0.298 0.000 -4.530) 4.540 1.344 ( -2.419 0.000 -0.930) 2.592 1.351 ( -0.624 0.000 -0.295) 0.690 1.368 ( -1.003 0.000 0.924) 1.364 1.396 ( -1.892 0.000 -0.385) 1.931 1.438 ( 1.017 0.000 -0.442) 1.108 1.459 ( -0.507 0.000 -1.769) 1.841 1.470 ( -1.980 0.000 -2.547) 3.227 1.493 ( -1.521 0.000 -0.457) 1.588 1.519 ( 1.582 0.000 -3.210) 3.578 1.521 ( 0.480 0.000 -0.901) 1.021 1.576 ( 0.138 0.000 -4.524) 4.526 1.596 ( -1.080 0.000 -0.540) 1.208 1.609 ( -0.898 0.000 -1.014) 1.354 1.700 ( 0.568 0.000 2.435) 2.500 1.730 ( 0.149 0.000 0.943) 0.955 1.753 ( 1.229 0.000 -0.748) 1.439 1.763 ( 0.845 0.000 -0.564) 1.016 1.813 ( 0.932 0.000 -0.403) 1.016 1.844 ( 1.566 0.000 -1.204) 1.975 1.880 ( -1.907 0.000 -0.604) 2.000 1.920 ( -2.087 0.000 -1.661) 2.668 1.936 ( 0.020 0.000 -0.829) 0.829 1.953 ( -0.104 0.000 -1.187) 1.192 2.008 ( 2.977 0.000 -0.203) 2.984 2.020 ( 2.662 0.000 2.836) 3.890 2.119 ( -2.056 0.000 -2.749) 3.432 2.129 ( -2.775 0.000 0.527) 2.825 2.201 ( 2.239 0.000 -1.755) 2.845 2.283 ( -0.277 0.000 -1.466) 1.492 2.313 ( -0.970 0.000 -0.043) 0.971 2.322 ( 0.608 0.000 1.589) 1.701 2.325 ( 0.669 0.000 0.289) 0.729 2.350 ( -0.366 0.000 -0.989) 1.055 2.385 ( 0.476 0.000 -2.872) 2.912 2.406 ( -1.923 0.000 -1.735) 2.590 2.433 ( 0.258 0.000 1.439) 1.462 2.439 ( 0.287 0.000 0.201) 0.351 2.453 ( -1.489 0.000 1.652) 2.224 2.496 ( -2.000 0.000 -1.539) 2.523 2.498 ( 0.338 0.000 -1.958) 1.987 2.544 ( -1.854 0.000 -1.679) 2.501 2.600 ( -0.192 0.000 2.050) 2.059 2.646 ( -3.098 0.000 -0.579) 3.151 2.676 ( 1.082 0.000 4.993) 5.109 2.714 ( -0.667 0.000 4.998) 5.043 2.722 ( 2.238 0.000 1.055) 2.474 2.748 ( 1.683 0.000 1.078) 1.999 2.765 ( 4.287 0.000 -1.082) 4.421 2.823 ( 1.538 0.000 -1.002) 1.836 2.855 ( 0.903 0.000 -3.916) 4.019 2.881 ( -0.320 0.000 -3.592) 3.606 2.895 ( 2.977 0.000 0.635) 3.044 2.964 ( 1.037 0.000 -1.676) 1.971 2.966 ( 1.121 0.000 2.470) 2.713 3.031 ( -2.192 0.000 0.183) 2.200 3.087 ( 0.863 0.000 0.504) 1.000 3.115 ( 1.875 0.000 0.137) 1.880 3.130 ( -0.555 0.000 -2.973) 3.024 3.164 ( -0.749 0.000 -1.390) 1.579 3.293 ( -0.168 0.000 0.579) 0.603 3.323 ( -2.165 0.000 -0.830) 2.318 3.396 ( 1.384 0.000 1.043) 1.733 3.431 ( 0.796 0.000 0.168) 0.813 3.492 ( -0.485 0.000 0.743) 0.887 3.505 ( -0.341 0.000 -0.686) 0.766 3.637 ( 0.068 0.000 -0.116) 0.135 3.640 ( -0.067 0.000 -0.254) 0.263 3.700 ( 1.120 0.000 1.091) 1.564 3.732 ( 1.489 0.000 -0.228) 1.507 3.952 ( -0.473 0.000 3.722) 3.752 3.961 ( 1.488 0.000 2.981) 3.332 4.046 ( -1.992 0.000 0.853) 2.167 4.073 ( 0.400 0.000 1.158) 1.225 4.092 ( -0.468 0.000 0.231) 0.522 4.121 ( -6.477 0.000 -2.683) 7.011 4.367 ( 4.063 0.000 3.104) 5.113 4.466 ( -1.035 0.000 -1.886) 2.151 ======================= Grid point 52 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -7.928 0.000 4.011) 8.885 0.541 ( 7.928 0.000 4.011) 8.885 0.653 ( -4.544 0.000 6.502) 7.933 0.653 ( 4.544 0.000 6.502) 7.933 0.771 ( -2.805 0.000 5.990) 6.614 0.771 ( 2.805 0.000 5.990) 6.614 0.864 ( -0.766 0.000 -0.487) 0.907 0.864 ( 0.766 0.000 -0.487) 0.907 0.931 ( -1.718 0.000 2.468) 3.007 0.931 ( 1.718 0.000 2.468) 3.007 1.020 ( -2.509 0.000 4.072) 4.783 1.020 ( 2.509 0.000 4.072) 4.783 1.056 ( -3.579 0.000 -2.321) 4.266 1.056 ( 3.579 0.000 -2.321) 4.266 1.195 ( -2.605 0.000 -1.282) 2.903 1.195 ( 2.605 0.000 -1.282) 2.903 1.294 ( -2.171 0.000 -0.435) 2.215 1.294 ( 2.171 0.000 -0.435) 2.215 1.301 ( -1.896 0.000 -0.510) 1.963 1.301 ( 1.896 0.000 -0.510) 1.963 1.369 ( -1.042 0.000 -0.749) 1.283 1.369 ( 1.042 0.000 -0.749) 1.283 1.387 ( -3.682 0.000 -5.057) 6.256 1.387 ( 3.682 0.000 -5.057) 6.256 1.461 ( -1.371 0.000 -0.146) 1.379 1.461 ( 1.371 0.000 -0.146) 1.379 1.501 ( -2.535 0.000 0.397) 2.566 1.501 ( 2.535 0.000 0.397) 2.566 1.560 ( -1.988 0.000 -3.706) 4.205 1.560 ( 1.988 0.000 -3.706) 4.205 1.595 ( -0.736 0.000 -0.856) 1.129 1.595 ( 0.736 0.000 -0.856) 1.129 1.718 ( -1.209 0.000 2.337) 2.631 1.718 ( 1.209 0.000 2.337) 2.631 1.768 ( -0.374 0.000 0.022) 0.375 1.768 ( 0.374 0.000 0.022) 0.375 1.837 ( -1.692 0.000 0.281) 1.715 1.837 ( 1.692 0.000 0.281) 1.715 1.884 ( -2.002 0.000 -2.389) 3.117 1.884 ( 2.002 0.000 -2.389) 3.117 1.945 ( -0.719 0.000 -1.517) 1.679 1.945 ( 0.719 0.000 -1.517) 1.679 2.067 ( -3.488 0.000 -1.981) 4.011 2.067 ( 3.488 0.000 -1.981) 4.011 2.074 ( -3.258 0.000 2.090) 3.871 2.074 ( 3.258 0.000 2.090) 3.871 2.250 ( -2.939 0.000 -3.018) 4.213 2.250 ( 2.939 0.000 -3.018) 4.213 2.320 ( -1.038 0.000 1.265) 1.636 2.320 ( 1.038 0.000 1.265) 1.636 2.336 ( -0.949 0.000 0.548) 1.096 2.336 ( 0.949 0.000 0.548) 1.096 2.390 ( -0.188 0.000 -2.297) 2.305 2.390 ( 0.188 0.000 -2.297) 2.305 2.442 ( -0.140 0.000 1.153) 1.162 2.442 ( 0.140 0.000 1.153) 1.162 2.456 ( -2.190 0.000 -0.259) 2.205 2.456 ( 2.190 0.000 -0.259) 2.205 2.514 ( -1.462 0.000 -1.697) 2.240 2.514 ( 1.462 0.000 -1.697) 2.240 2.607 ( -1.205 0.000 0.186) 1.219 2.607 ( 1.205 0.000 0.186) 1.219 2.697 ( -1.160 0.000 4.991) 5.124 2.697 ( 1.160 0.000 4.991) 5.124 2.753 ( -0.991 0.000 1.624) 1.903 2.753 ( 0.991 0.000 1.624) 1.903 2.816 ( -1.752 0.000 -1.043) 2.039 2.816 ( 1.752 0.000 -1.043) 2.039 2.871 ( -0.813 0.000 -3.753) 3.840 2.871 ( 0.813 0.000 -3.753) 3.840 2.957 ( -2.362 0.000 -1.504) 2.801 2.957 ( 2.362 0.000 -1.504) 2.801 2.994 ( -1.904 0.000 1.573) 2.470 2.994 ( 1.904 0.000 1.573) 2.470 3.110 ( -1.587 0.000 -1.333) 2.073 3.110 ( 1.587 0.000 -1.333) 2.073 3.144 ( -1.422 0.000 -0.882) 1.673 3.144 ( 1.422 0.000 -0.882) 1.673 3.295 ( -0.709 0.000 -0.010) 0.709 3.295 ( 0.709 0.000 -0.010) 0.709 3.426 ( -1.483 0.000 1.454) 2.077 3.426 ( 1.483 0.000 1.454) 2.077 3.493 ( -0.683 0.000 0.312) 0.751 3.493 ( 0.683 0.000 0.312) 0.751 3.638 ( -0.096 0.000 -0.177) 0.201 3.638 ( 0.096 0.000 -0.177) 0.201 3.729 ( -1.673 0.000 1.157) 2.034 3.729 ( 1.673 0.000 1.157) 2.034 3.982 ( -1.916 0.000 0.400) 1.958 3.982 ( 1.916 0.000 0.400) 1.958 4.022 ( -1.469 0.000 0.230) 1.487 4.022 ( 1.469 0.000 0.230) 1.487 4.082 ( -0.616 0.000 0.682) 0.919 4.082 ( 0.616 0.000 0.682) 0.919 4.431 ( -2.961 0.000 0.797) 3.066 4.431 ( 2.961 0.000 0.797) 3.066 ======================= Grid point 55 (22/36) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.000 6.557 6.044) 8.918 0.544 ( 0.000 1.039 12.669) 12.712 0.628 ( 0.000 1.710 -3.901) 4.260 0.776 ( 0.000 1.786 3.978) 4.360 0.803 ( 0.000 -1.732 2.734) 3.236 0.858 ( 0.000 1.858 0.020) 1.859 0.870 ( 0.000 -0.740 -0.028) 0.740 0.910 ( 0.000 10.328 0.781) 10.358 0.921 ( 0.000 9.542 6.750) 11.688 0.987 ( 0.000 -0.942 -4.187) 4.292 0.996 ( 0.000 2.222 5.550) 5.978 1.035 ( 0.000 -4.026 -1.054) 4.161 1.045 ( 0.000 -2.266 -0.788) 2.399 1.104 ( 0.000 1.982 0.474) 2.037 1.146 ( 0.000 0.018 0.947) 0.947 1.238 ( 0.000 -4.533 -3.454) 5.699 1.248 ( 0.000 3.086 1.878) 3.612 1.261 ( 0.000 -1.246 -4.987) 5.140 1.302 ( 0.000 -3.080 0.969) 3.229 1.308 ( 0.000 -6.224 0.151) 6.226 1.321 ( 0.000 0.310 -1.526) 1.557 1.391 ( 0.000 -1.808 -1.590) 2.408 1.422 ( 0.000 1.900 2.607) 3.225 1.456 ( 0.000 0.905 -1.109) 1.432 1.474 ( 0.000 1.766 0.961) 2.011 1.483 ( 0.000 4.076 -0.113) 4.078 1.518 ( 0.000 -1.011 -1.420) 1.744 1.556 ( 0.000 3.430 -0.491) 3.465 1.577 ( 0.000 -4.828 -0.915) 4.914 1.589 ( 0.000 -0.968 -3.182) 3.326 1.602 ( 0.000 0.950 0.020) 0.951 1.636 ( 0.000 1.433 1.292) 1.930 1.643 ( 0.000 1.902 -1.371) 2.345 1.678 ( 0.000 3.870 -3.275) 5.070 1.769 ( 0.000 0.422 -0.373) 0.563 1.773 ( 0.000 2.246 1.287) 2.588 1.846 ( 0.000 -2.955 -0.868) 3.080 1.861 ( 0.000 2.743 -2.403) 3.647 1.920 ( 0.000 4.181 -0.499) 4.211 1.954 ( 0.000 -0.261 -1.379) 1.404 1.963 ( 0.000 1.617 4.263) 4.559 1.972 ( 0.000 2.377 -3.359) 4.115 1.983 ( 0.000 3.342 -1.473) 3.652 2.045 ( 0.000 3.814 3.252) 5.012 2.083 ( 0.000 -3.262 -1.305) 3.513 2.201 ( 0.000 2.745 -4.559) 5.321 2.216 ( 0.000 2.141 3.271) 3.909 2.287 ( 0.000 -0.944 1.937) 2.155 2.317 ( 0.000 -0.884 -2.184) 2.356 2.328 ( 0.000 1.044 -0.056) 1.045 2.353 ( 0.000 1.364 0.383) 1.417 2.370 ( 0.000 2.522 -0.934) 2.689 2.393 ( 0.000 -0.216 -2.195) 2.206 2.418 ( 0.000 0.189 -2.942) 2.948 2.418 ( 0.000 -1.054 1.895) 2.169 2.431 ( 0.000 -2.806 0.781) 2.912 2.458 ( 0.000 -2.784 -1.407) 3.119 2.473 ( 0.000 2.201 1.554) 2.694 2.521 ( 0.000 -1.655 -1.782) 2.432 2.551 ( 0.000 0.350 -1.920) 1.952 2.583 ( 0.000 -1.386 3.044) 3.344 2.652 ( 0.000 -1.295 0.372) 1.347 2.657 ( 0.000 -2.109 1.259) 2.456 2.668 ( 0.000 -0.207 3.317) 3.323 2.694 ( 0.000 -1.197 1.160) 1.667 2.709 ( 0.000 0.083 0.824) 0.829 2.744 ( 0.000 -3.690 -2.486) 4.449 2.759 ( 0.000 -1.253 1.572) 2.010 2.811 ( 0.000 -2.184 2.190) 3.093 2.822 ( 0.000 -6.548 -2.089) 6.873 2.858 ( 0.000 0.757 -2.178) 2.306 2.910 ( 0.000 -0.966 -0.784) 1.244 3.012 ( 0.000 4.040 1.745) 4.401 3.059 ( 0.000 -1.574 0.435) 1.633 3.067 ( 0.000 -0.799 -0.542) 0.966 3.086 ( 0.000 1.952 -1.713) 2.597 3.150 ( 0.000 0.697 -0.715) 0.999 3.200 ( 0.000 1.919 -3.062) 3.613 3.254 ( 0.000 -4.624 0.702) 4.677 3.273 ( 0.000 -6.619 -0.198) 6.622 3.334 ( 0.000 -3.761 0.354) 3.777 3.345 ( 0.000 -3.858 1.252) 4.056 3.414 ( 0.000 -3.703 -0.243) 3.711 3.430 ( 0.000 -4.020 -2.154) 4.561 3.691 ( 0.000 0.229 -0.073) 0.240 3.697 ( 0.000 1.928 -0.676) 2.043 3.821 ( 0.000 7.260 -0.338) 7.268 3.825 ( 0.000 9.575 1.097) 9.638 3.919 ( 0.000 -2.047 2.048) 2.895 3.957 ( 0.000 2.124 2.853) 3.557 4.045 ( 0.000 0.943 3.324) 3.456 4.110 ( 0.000 -0.670 -0.214) 0.703 4.168 ( 0.000 2.290 -1.228) 2.599 4.187 ( 0.000 0.127 -3.357) 3.360 4.292 ( 0.000 -0.123 5.306) 5.307 4.446 ( 0.000 -1.957 -3.298) 3.835 ======================= Grid point 56 (23/36) ======================= q-point: ( 0.25 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 4.221 4.680 5.947) 8.666 0.583 ( 4.147 1.384 11.539) 12.339 0.642 ( 0.098 0.923 -3.158) 3.292 0.745 ( -2.498 0.479 5.862) 6.390 0.794 ( -1.345 -3.113 0.071) 3.392 0.827 ( -3.918 -1.267 0.921) 4.220 0.867 ( -2.023 6.011 1.131) 6.443 0.879 ( 0.026 4.829 2.158) 5.290 0.924 ( 0.572 5.794 3.050) 6.573 0.970 ( -1.435 1.257 -2.309) 2.995 1.017 ( 1.118 2.591 4.058) 4.943 1.036 ( -0.383 -0.677 -0.103) 0.785 1.060 ( 1.810 -1.653 -1.029) 2.658 1.097 ( -0.544 1.945 0.683) 2.131 1.153 ( 0.905 -0.969 -0.685) 1.492 1.214 ( -2.049 -1.206 -3.007) 3.833 1.252 ( 1.725 1.260 -1.770) 2.774 1.281 ( 1.170 -2.842 -1.516) 3.427 1.299 ( 0.568 -2.848 -0.285) 2.918 1.322 ( 0.648 -5.544 0.329) 5.591 1.351 ( 2.110 1.852 -1.753) 3.310 1.394 ( -0.206 -0.490 0.102) 0.541 1.414 ( -2.232 2.441 0.903) 3.429 1.433 ( -0.153 3.150 0.939) 3.291 1.455 ( -1.632 0.111 -1.805) 2.436 1.494 ( -0.628 3.161 -0.431) 3.252 1.511 ( 0.078 0.952 0.298) 1.000 1.535 ( -1.290 1.225 -0.973) 2.028 1.566 ( -0.608 -1.883 -1.144) 2.285 1.574 ( -1.555 -2.055 -0.830) 2.708 1.601 ( 0.213 2.979 -1.279) 3.249 1.625 ( -0.487 0.482 0.847) 1.089 1.648 ( -0.193 -0.672 -0.709) 0.996 1.663 ( -1.917 2.870 -1.850) 3.916 1.778 ( 1.379 -0.719 -0.423) 1.612 1.783 ( 0.901 1.685 0.948) 2.132 1.858 ( 1.109 -1.241 -1.137) 2.015 1.872 ( 0.912 2.926 -0.556) 3.115 1.918 ( -1.695 2.301 0.041) 2.858 1.923 ( -1.535 4.545 -1.077) 4.916 1.965 ( 0.674 1.272 -0.309) 1.473 1.978 ( 0.685 1.482 -0.427) 1.688 2.008 ( 1.370 1.155 -1.574) 2.385 2.065 ( 0.980 0.867 0.562) 1.424 2.072 ( 0.248 -0.425 0.343) 0.600 2.174 ( -2.454 2.583 0.221) 3.570 2.233 ( 1.499 2.019 -1.651) 3.008 2.294 ( 0.723 -0.393 1.595) 1.795 2.299 ( -1.369 -0.613 -1.685) 2.256 2.337 ( -0.868 -0.419 -0.175) 0.980 2.349 ( -1.049 0.584 -0.043) 1.202 2.356 ( 0.060 1.511 -0.147) 1.519 2.392 ( -0.144 0.041 -0.142) 0.206 2.401 ( 0.112 1.183 -2.120) 2.430 2.419 ( -0.454 -1.174 -0.513) 1.360 2.433 ( 0.127 -0.721 1.692) 1.843 2.459 ( 0.770 -0.680 -1.510) 1.826 2.480 ( 0.672 1.429 0.332) 1.613 2.526 ( -0.054 -0.409 -1.720) 1.769 2.528 ( -1.949 1.398 -1.432) 2.793 2.583 ( 0.229 -1.270 2.255) 2.598 2.623 ( -2.691 -1.915 0.135) 3.305 2.652 ( 0.314 -2.204 1.903) 2.928 2.677 ( -0.313 -2.042 1.771) 2.721 2.714 ( 2.090 -3.305 -0.135) 3.913 2.738 ( 2.525 0.413 1.849) 3.157 2.768 ( 0.288 -4.056 -1.772) 4.436 2.778 ( 1.191 -0.414 0.988) 1.602 2.814 ( 0.941 -3.443 1.887) 4.037 2.830 ( 1.250 -5.581 -0.945) 5.797 2.873 ( 1.624 0.316 -2.301) 2.834 2.915 ( 0.356 -1.090 -0.953) 1.491 3.016 ( 0.385 3.327 1.608) 3.716 3.040 ( -1.393 0.485 0.279) 1.501 3.074 ( 1.379 -0.630 -0.021) 1.516 3.114 ( 1.934 0.537 -2.338) 3.081 3.141 ( -0.983 0.373 -0.698) 1.262 3.186 ( -1.546 1.153 -2.847) 3.439 3.253 ( -0.202 -4.440 0.356) 4.459 3.261 ( -0.880 -4.993 0.108) 5.072 3.343 ( 1.016 -3.986 0.800) 4.190 3.356 ( 1.024 -4.480 0.900) 4.683 3.404 ( -1.030 -3.979 -0.220) 4.116 3.417 ( -1.299 -4.419 -1.335) 4.796 3.694 ( 0.633 1.081 -0.011) 1.253 3.708 ( 0.537 2.032 -0.858) 2.270 3.829 ( 0.768 9.272 1.211) 9.382 3.854 ( 3.199 7.594 -1.001) 8.300 3.915 ( 0.069 -2.446 2.943) 3.827 3.982 ( 1.323 3.683 3.074) 4.976 4.015 ( -1.935 0.236 2.836) 3.442 4.087 ( -4.239 -2.470 -1.220) 5.055 4.129 ( -1.112 1.874 -1.155) 2.466 4.177 ( -1.407 4.894 -1.652) 5.354 4.331 ( 3.311 -2.415 3.039) 5.103 4.431 ( -1.706 -2.670 -1.987) 3.740 ======================= Grid point 57 (24/36) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -6.421 2.196 3.102) 7.461 0.576 ( 6.421 2.196 3.102) 7.461 0.677 ( -5.578 1.004 8.997) 10.633 0.677 ( 5.578 1.004 8.997) 10.633 0.784 ( -0.895 -4.277 -0.633) 4.416 0.784 ( 0.895 -4.277 -0.633) 4.416 0.856 ( -1.938 5.022 1.123) 5.499 0.856 ( 1.938 5.022 1.123) 5.499 0.948 ( -1.349 2.715 -1.356) 3.321 0.948 ( 1.349 2.715 -1.356) 3.321 1.030 ( -0.587 1.496 1.857) 2.456 1.030 ( 0.587 1.496 1.857) 2.456 1.083 ( -0.902 1.467 0.834) 1.913 1.083 ( 0.902 1.467 0.834) 1.913 1.181 ( -1.976 -1.176 -2.302) 3.254 1.181 ( 1.976 -1.176 -2.302) 3.254 1.285 ( -1.064 -1.616 -1.377) 2.375 1.285 ( 1.064 -1.616 -1.377) 2.375 1.325 ( -1.424 -2.734 -2.021) 3.686 1.325 ( 1.424 -2.734 -2.021) 3.686 1.362 ( -1.392 1.601 1.480) 2.587 1.362 ( 1.392 1.601 1.480) 2.587 1.412 ( -1.955 2.046 -0.968) 2.991 1.412 ( 1.955 2.046 -0.968) 2.991 1.462 ( -2.147 3.753 -1.005) 4.439 1.462 ( 2.147 3.753 -1.005) 4.439 1.529 ( -1.153 -0.791 0.891) 1.658 1.529 ( 1.153 -0.791 0.891) 1.658 1.553 ( -0.375 -0.348 -0.384) 0.640 1.553 ( 0.375 -0.348 -0.384) 0.640 1.618 ( -1.606 1.569 -0.648) 2.337 1.618 ( 1.606 1.569 -0.648) 2.337 1.637 ( -0.734 -0.450 -0.746) 1.139 1.637 ( 0.734 -0.450 -0.746) 1.139 1.795 ( -0.188 -0.522 -0.044) 0.557 1.795 ( 0.188 -0.522 -0.044) 0.557 1.879 ( -1.220 1.253 -0.536) 1.829 1.879 ( 1.220 1.253 -0.536) 1.829 1.898 ( -1.230 4.390 0.070) 4.559 1.898 ( 1.230 4.390 0.070) 4.559 1.978 ( -0.598 1.588 -1.287) 2.130 1.978 ( 0.598 1.588 -1.287) 2.130 2.038 ( -1.899 -1.394 -0.847) 2.503 2.038 ( 1.899 -1.394 -0.847) 2.503 2.123 ( -3.199 2.926 1.061) 4.463 2.123 ( 3.199 2.926 1.061) 4.463 2.267 ( -2.174 0.906 -2.479) 3.419 2.267 ( 2.174 0.906 -2.479) 3.419 2.312 ( -1.310 -0.877 1.605) 2.250 2.312 ( 1.310 -0.877 1.605) 2.250 2.348 ( -0.557 0.664 -0.822) 1.194 2.348 ( 0.557 0.664 -0.822) 1.194 2.399 ( -0.550 0.760 -1.656) 1.904 2.399 ( 0.550 0.760 -1.656) 1.904 2.424 ( -0.994 -0.918 1.278) 1.861 2.424 ( 0.994 -0.918 1.278) 1.861 2.490 ( -1.882 2.648 -0.281) 3.261 2.490 ( 1.882 2.648 -0.281) 3.261 2.505 ( -1.469 -0.611 -1.453) 2.155 2.505 ( 1.469 -0.611 -1.453) 2.155 2.593 ( -0.897 -0.901 0.746) 1.474 2.593 ( 0.897 -0.901 0.746) 1.474 2.664 ( -0.915 -2.686 1.746) 3.332 2.664 ( 0.915 -2.686 1.746) 3.332 2.748 ( -1.810 -4.459 -1.027) 4.920 2.748 ( 1.810 -4.459 -1.027) 4.920 2.772 ( -1.293 -0.357 1.618) 2.102 2.772 ( 1.293 -0.357 1.618) 2.102 2.839 ( -0.762 -3.788 0.043) 3.864 2.839 ( 0.762 -3.788 0.043) 3.864 2.908 ( -1.551 -1.134 -1.558) 2.474 2.908 ( 1.551 -1.134 -1.558) 2.474 3.023 ( -0.539 1.822 1.203) 2.249 3.023 ( 0.539 1.822 1.203) 2.249 3.108 ( -2.146 0.029 -0.897) 2.326 3.108 ( 2.146 0.029 -0.897) 2.326 3.153 ( -2.002 0.347 -2.263) 3.041 3.153 ( 2.002 0.347 -2.263) 3.041 3.251 ( -0.203 -4.077 0.236) 4.088 3.251 ( 0.203 -4.077 0.236) 4.088 3.363 ( -0.841 -4.221 0.863) 4.390 3.363 ( 0.841 -4.221 0.863) 4.390 3.395 ( -0.725 -4.764 -0.390) 4.835 3.395 ( 0.725 -4.764 -0.390) 4.835 3.707 ( -0.584 1.990 -0.460) 2.124 3.707 ( 0.584 1.990 -0.460) 2.124 3.859 ( -2.302 8.397 1.926) 8.917 3.859 ( 2.302 8.397 1.926) 8.917 3.966 ( -4.561 -0.387 -0.880) 4.661 3.966 ( 4.561 -0.387 -0.880) 4.661 4.008 ( -1.373 0.185 3.006) 3.310 4.008 ( 1.373 0.185 3.006) 3.310 4.144 ( -1.980 3.908 -1.675) 4.690 4.144 ( 1.980 3.908 -1.675) 4.690 4.388 ( -2.972 -3.321 0.563) 4.493 4.388 ( 2.972 -3.321 0.563) 4.493 ======================= Grid point 60 (25/36) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 6.273 1.889) 6.551 0.614 ( 0.000 4.043 1.559) 4.333 0.679 ( 0.000 3.985 1.026) 4.115 0.758 ( 0.000 -2.022 0.073) 2.023 0.784 ( 0.000 -0.580 -0.085) 0.586 0.859 ( 0.000 -6.075 -0.349) 6.085 0.866 ( 0.000 -2.343 -3.036) 3.835 0.884 ( 0.000 -0.408 -1.699) 1.747 0.946 ( 0.000 -1.345 2.300) 2.664 0.968 ( 0.000 -2.068 1.193) 2.388 1.047 ( 0.000 3.296 4.063) 5.232 1.105 ( 0.000 1.906 2.956) 3.517 1.114 ( 0.000 3.385 0.097) 3.386 1.140 ( 0.000 -0.352 -0.165) 0.389 1.166 ( 0.000 -1.569 -0.871) 1.794 1.178 ( 0.000 3.918 -0.252) 3.926 1.209 ( 0.000 -2.513 1.545) 2.950 1.232 ( 0.000 0.127 -5.392) 5.393 1.285 ( 0.000 2.432 -0.398) 2.464 1.317 ( 0.000 0.641 2.133) 2.228 1.350 ( 0.000 2.662 -2.566) 3.697 1.365 ( 0.000 -0.995 1.235) 1.586 1.397 ( 0.000 -4.010 0.002) 4.010 1.403 ( 0.000 -2.769 -1.248) 3.038 1.472 ( 0.000 1.446 0.910) 1.708 1.513 ( 0.000 0.439 0.676) 0.806 1.540 ( 0.000 0.539 -1.497) 1.591 1.558 ( 0.000 -0.459 -1.365) 1.440 1.591 ( 0.000 -1.598 2.127) 2.660 1.612 ( 0.000 -0.992 0.130) 1.001 1.643 ( 0.000 1.807 2.898) 3.416 1.646 ( 0.000 1.362 0.901) 1.633 1.705 ( 0.000 6.708 -0.882) 6.765 1.771 ( 0.000 3.567 -2.351) 4.272 1.802 ( 0.000 4.249 -1.607) 4.543 1.824 ( 0.000 2.010 -0.740) 2.142 1.854 ( 0.000 3.243 0.767) 3.332 1.898 ( 0.000 -3.894 -0.682) 3.953 1.933 ( 0.000 -2.633 -0.439) 2.670 1.942 ( 0.000 2.301 -0.984) 2.502 2.000 ( 0.000 -0.851 -2.098) 2.264 2.003 ( 0.000 2.283 1.901) 2.971 2.041 ( 0.000 0.036 0.938) 0.938 2.048 ( 0.000 0.289 -1.361) 1.392 2.134 ( 0.000 4.603 2.179) 5.092 2.215 ( 0.000 -2.764 0.248) 2.775 2.238 ( 0.000 0.328 2.238) 2.262 2.272 ( 0.000 -2.187 1.834) 2.854 2.288 ( 0.000 1.986 -1.542) 2.515 2.325 ( 0.000 -0.980 -1.625) 1.898 2.329 ( 0.000 -1.722 -1.381) 2.207 2.373 ( 0.000 -4.407 -0.771) 4.474 2.389 ( 0.000 0.471 -0.328) 0.573 2.399 ( 0.000 1.962 1.509) 2.475 2.418 ( 0.000 0.135 -0.805) 0.816 2.437 ( 0.000 0.150 -0.895) 0.908 2.452 ( 0.000 1.794 -0.187) 1.803 2.483 ( 0.000 -1.535 -1.044) 1.856 2.536 ( 0.000 3.225 0.396) 3.250 2.566 ( 0.000 1.473 0.056) 1.474 2.571 ( 0.000 0.765 -1.589) 1.763 2.618 ( 0.000 -1.872 1.624) 2.478 2.627 ( 0.000 -1.538 1.289) 2.006 2.640 ( 0.000 -3.635 -2.080) 4.188 2.671 ( 0.000 -1.360 -0.977) 1.675 2.672 ( 0.000 -0.810 -0.438) 0.921 2.700 ( 0.000 -2.268 0.415) 2.305 2.701 ( 0.000 -1.941 0.449) 1.993 2.747 ( 0.000 1.947 0.776) 2.095 2.793 ( 0.000 -1.514 -0.520) 1.601 2.885 ( 0.000 1.760 2.531) 3.083 2.900 ( 0.000 0.036 1.390) 1.390 3.026 ( 0.000 -1.391 -0.856) 1.634 3.039 ( 0.000 -2.259 -1.591) 2.763 3.091 ( 0.000 1.218 0.025) 1.218 3.102 ( 0.000 -2.116 -0.643) 2.211 3.150 ( 0.000 -1.149 -0.587) 1.291 3.150 ( 0.000 -0.434 -0.450) 0.626 3.178 ( 0.000 1.661 1.152) 2.022 3.249 ( 0.000 -4.151 0.840) 4.235 3.262 ( 0.000 1.969 -2.454) 3.147 3.292 ( 0.000 -1.646 0.947) 1.898 3.354 ( 0.000 -1.976 -1.729) 2.626 3.363 ( 0.000 -2.386 -3.140) 3.944 3.707 ( 0.000 1.490 1.193) 1.909 3.731 ( 0.000 0.259 0.618) 0.670 3.874 ( 0.000 1.331 2.865) 3.159 3.898 ( 0.000 1.001 0.788) 1.274 3.963 ( 0.000 1.653 -3.105) 3.518 4.015 ( 0.000 0.441 -2.659) 2.695 4.033 ( 0.000 -2.207 2.597) 3.409 4.111 ( 0.000 -4.960 1.197) 5.102 4.137 ( 0.000 6.383 2.606) 6.894 4.209 ( 0.000 -0.128 -0.374) 0.396 4.351 ( 0.000 3.529 0.204) 3.535 4.406 ( 0.000 -2.062 -2.534) 3.267 ======================= Grid point 61 (26/36) ======================= q-point: ( 0.25 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -0.235 4.468 3.110) 5.449 0.639 ( -0.430 -1.494 -0.883) 1.788 0.687 ( 0.060 3.484 3.000) 4.598 0.711 ( -3.250 -1.646 0.669) 3.704 0.731 ( -2.621 0.549 -0.882) 2.819 0.831 ( -2.723 2.939 1.128) 4.162 0.872 ( 1.398 -5.391 -1.899) 5.884 0.895 ( -1.393 -2.200 -0.145) 2.608 0.995 ( 4.326 -0.246 1.529) 4.595 1.015 ( 4.693 -0.853 0.591) 4.807 1.052 ( -0.118 3.379 2.833) 4.411 1.067 ( -1.538 4.126 0.046) 4.403 1.108 ( -1.434 2.636 -0.473) 3.038 1.140 ( -0.900 1.024 -0.935) 1.653 1.154 ( -1.105 -2.553 1.557) 3.188 1.174 ( -0.559 -2.336 -1.093) 2.639 1.204 ( -0.672 0.040 -3.297) 3.365 1.228 ( 0.856 -0.828 -0.039) 1.191 1.283 ( 0.049 1.435 -1.048) 1.778 1.315 ( -0.775 1.315 -1.368) 2.050 1.349 ( -2.381 -1.846 0.234) 3.022 1.386 ( 2.942 -0.031 -1.169) 3.166 1.395 ( 1.834 -2.045 0.517) 2.795 1.436 ( 1.559 -2.890 -0.253) 3.294 1.456 ( -0.968 2.315 1.853) 3.119 1.507 ( -0.795 0.473 0.581) 1.093 1.528 ( -1.065 -1.392 -1.016) 2.026 1.542 ( -1.612 -2.348 -0.226) 2.857 1.597 ( -0.037 2.951 -0.145) 2.954 1.600 ( -0.073 3.926 -0.132) 3.929 1.644 ( 0.306 1.671 3.056) 3.496 1.652 ( 0.445 0.532 1.926) 2.047 1.730 ( 1.842 6.490 0.138) 6.747 1.770 ( -0.239 5.784 -1.401) 5.956 1.801 ( -0.476 1.597 -1.641) 2.339 1.808 ( -1.625 2.291 -1.043) 2.996 1.857 ( 1.265 2.226 0.656) 2.643 1.908 ( 0.317 -3.508 -0.551) 3.565 1.925 ( -0.515 -2.848 -0.777) 2.997 1.939 ( -0.252 0.750 -0.955) 1.240 1.995 ( 0.104 0.337 0.963) 1.026 2.017 ( 0.343 0.780 -0.547) 1.013 2.026 ( -1.241 0.870 0.411) 1.571 2.032 ( -1.262 -0.437 -1.076) 1.715 2.147 ( 1.601 4.072 1.682) 4.688 2.218 ( -1.217 1.005 0.822) 1.779 2.225 ( 0.390 -2.446 1.762) 3.039 2.263 ( -0.875 -2.330 1.764) 3.051 2.298 ( 0.680 1.628 -1.320) 2.203 2.316 ( -0.703 -0.092 -1.751) 1.889 2.335 ( 0.410 -1.734 -1.101) 2.095 2.362 ( -1.186 -2.579 -0.772) 2.942 2.396 ( 0.890 0.736 0.418) 1.228 2.403 ( 0.523 0.631 0.391) 0.908 2.428 ( 0.411 -0.501 -0.815) 1.041 2.431 ( -0.366 0.408 -1.336) 1.444 2.463 ( 1.212 1.628 0.105) 2.033 2.488 ( 0.575 -0.926 -0.615) 1.252 2.539 ( -0.615 1.432 0.577) 1.662 2.559 ( -1.751 -0.431 0.809) 1.976 2.587 ( 1.080 2.371 -0.796) 2.724 2.598 ( 0.616 1.137 -0.415) 1.358 2.610 ( -0.427 -1.175 0.560) 1.370 2.639 ( -1.251 -0.904 0.013) 1.544 2.652 ( -0.223 -2.456 -0.938) 2.639 2.664 ( -0.354 -4.328 -2.734) 5.131 2.708 ( -0.018 -2.401 0.014) 2.401 2.723 ( 0.492 -3.450 -0.710) 3.557 2.784 ( 3.527 2.482 2.180) 4.832 2.821 ( 2.633 -0.021 0.887) 2.778 2.880 ( -0.399 0.814 2.282) 2.455 2.900 ( -0.112 -0.597 1.401) 1.527 3.030 ( 0.445 -0.728 -0.729) 1.122 3.042 ( 0.199 -1.365 -1.155) 1.799 3.086 ( -0.377 -1.110 -0.380) 1.232 3.094 ( -0.785 -3.115 -0.635) 3.274 3.150 ( 0.243 0.502 -0.366) 0.667 3.156 ( 0.397 1.629 -0.491) 1.747 3.183 ( 0.646 0.443 0.157) 0.799 3.240 ( -1.722 -1.331 -1.342) 2.557 3.267 ( 1.399 -0.946 -0.499) 1.761 3.294 ( 0.305 -1.967 0.556) 2.067 3.340 ( -1.466 -2.220 -1.338) 2.978 3.345 ( -1.759 -2.456 -2.474) 3.905 3.727 ( 2.177 2.370 0.829) 3.323 3.757 ( 2.311 1.320 -0.245) 2.673 3.857 ( -1.215 -0.190 1.696) 2.095 3.903 ( -1.258 -1.712 -0.042) 2.125 3.958 ( 1.729 2.842 0.192) 3.333 4.011 ( -0.977 -3.371 -0.656) 3.570 4.033 ( -0.268 2.101 3.391) 3.998 4.091 ( -2.776 -1.495 2.815) 4.227 4.163 ( 3.611 5.382 -0.858) 6.537 4.233 ( 2.274 0.045 -1.599) 2.780 4.331 ( -2.040 2.192 0.182) 3.000 4.380 ( -2.798 -2.330 -2.129) 4.218 ======================= Grid point 62 (27/36) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -3.851 1.300 2.430) 4.736 0.595 ( 3.851 1.300 2.430) 4.736 0.664 ( -1.017 -4.940 -0.148) 5.045 0.664 ( 1.017 -4.940 -0.148) 5.045 0.774 ( -3.728 6.185 1.930) 7.475 0.774 ( 3.728 6.185 1.930) 7.475 0.882 ( -0.083 -2.884 -0.692) 2.967 0.882 ( 0.083 -2.884 -0.692) 2.967 1.036 ( -1.152 3.908 0.585) 4.116 1.036 ( 1.152 3.908 0.585) 4.116 1.081 ( -2.055 2.394 -0.458) 3.188 1.081 ( 2.055 2.394 -0.458) 3.188 1.100 ( -3.487 0.240 1.238) 3.708 1.100 ( 3.487 0.240 1.238) 3.708 1.147 ( -1.110 -3.722 -1.367) 4.118 1.147 ( 1.110 -3.722 -1.367) 4.118 1.229 ( -1.522 0.169 -1.410) 2.082 1.229 ( 1.522 0.169 -1.410) 2.082 1.281 ( -1.270 -3.489 -2.702) 4.592 1.281 ( 1.270 -3.489 -2.702) 4.592 1.367 ( -3.107 2.690 1.424) 4.349 1.367 ( 3.107 2.690 1.424) 4.349 1.439 ( -1.519 -2.608 -0.808) 3.125 1.439 ( 1.519 -2.608 -0.808) 3.125 1.480 ( -2.260 0.479 0.847) 2.460 1.480 ( 2.260 0.479 0.847) 2.460 1.517 ( -0.545 -2.420 0.101) 2.482 1.517 ( 0.545 -2.420 0.101) 2.482 1.600 ( -0.286 5.866 -0.491) 5.893 1.600 ( 0.286 5.866 -0.491) 5.893 1.653 ( -0.416 1.766 3.017) 3.520 1.653 ( 0.416 1.766 3.017) 3.520 1.757 ( -1.350 7.250 0.208) 7.377 1.757 ( 1.350 7.250 0.208) 7.377 1.792 ( -0.338 1.059 -1.432) 1.814 1.792 ( 0.338 1.059 -1.432) 1.814 1.888 ( -1.829 -0.909 0.066) 2.043 1.888 ( 1.829 -0.909 0.066) 2.043 1.931 ( -0.687 -2.588 -1.290) 2.972 1.931 ( 0.687 -2.588 -1.290) 2.972 2.003 ( -0.961 1.335 0.568) 1.740 2.003 ( 0.961 1.335 0.568) 1.740 2.020 ( -0.227 -0.355 -0.426) 0.600 2.020 ( 0.227 -0.355 -0.426) 0.600 2.184 ( -2.196 2.885 1.450) 3.905 2.184 ( 2.196 2.885 1.450) 3.905 2.244 ( -1.243 -2.749 1.490) 3.365 2.244 ( 1.243 -2.749 1.490) 3.365 2.307 ( -0.416 0.999 -1.551) 1.891 2.307 ( 0.416 0.999 -1.551) 1.891 2.343 ( -0.731 -1.572 -0.924) 1.964 2.343 ( 0.731 -1.572 -0.924) 1.964 2.411 ( -0.473 0.897 0.005) 1.014 2.411 ( 0.473 0.897 0.005) 1.014 2.425 ( -0.834 -0.339 -0.907) 1.278 2.425 ( 0.834 -0.339 -0.907) 1.278 2.498 ( -1.745 0.551 0.135) 1.835 2.498 ( 1.745 0.551 0.135) 1.835 2.519 ( -0.366 -0.655 0.310) 0.812 2.519 ( 0.366 -0.655 0.310) 0.812 2.606 ( -0.543 1.207 0.082) 1.326 2.606 ( 0.543 1.207 0.082) 1.326 2.622 ( -0.911 0.724 -0.500) 1.266 2.622 ( 0.911 0.724 -0.500) 1.266 2.655 ( -0.943 -2.542 -1.793) 3.250 2.655 ( 0.943 -2.542 -1.793) 3.250 2.714 ( -0.940 -4.465 -0.716) 4.619 2.714 ( 0.940 -4.465 -0.716) 4.619 2.836 ( -1.740 2.597 2.698) 4.130 2.836 ( 1.740 2.597 2.698) 4.130 2.888 ( -1.288 -1.670 1.170) 2.412 2.888 ( 1.288 -1.670 1.170) 2.412 3.040 ( -0.498 0.195 -0.501) 0.733 3.040 ( 0.498 0.195 -0.501) 0.733 3.083 ( -0.192 -4.027 -0.885) 4.127 3.083 ( 0.192 -4.027 -0.885) 4.127 3.157 ( -0.387 2.665 -0.245) 2.704 3.157 ( 0.387 2.665 -0.245) 2.704 3.205 ( -1.867 -0.688 -1.389) 2.427 3.205 ( 1.867 -0.688 -1.389) 2.427 3.296 ( -1.188 -1.595 -0.274) 2.008 3.296 ( 1.188 -1.595 -0.274) 2.008 3.318 ( -0.414 -2.861 -1.173) 3.120 3.318 ( 0.414 -2.861 -1.173) 3.120 3.768 ( -1.701 4.189 -0.297) 4.531 3.768 ( 1.701 4.189 -0.297) 4.531 3.863 ( -2.301 -4.210 0.367) 4.812 3.863 ( 2.301 -4.210 0.367) 4.812 4.001 ( -1.219 1.903 0.968) 2.459 4.001 ( 1.219 1.903 0.968) 2.459 4.033 ( -2.451 -0.272 4.078) 4.766 4.033 ( 2.451 -0.272 4.078) 4.766 4.236 ( -3.347 5.294 -2.654) 6.803 4.236 ( 3.347 5.294 -2.654) 6.803 4.324 ( -2.618 -3.132 -0.573) 4.122 4.324 ( 2.618 -3.132 -0.573) 4.122 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 0.000 -6.704) 6.704 0.501 ( 0.000 0.000 6.704) 6.704 0.710 ( 0.000 0.000 -5.342) 5.342 0.710 ( 0.000 0.000 5.342) 5.342 0.855 ( 0.000 0.000 -1.005) 1.005 0.855 ( 0.000 0.000 1.005) 1.005 0.881 ( 0.000 0.000 -6.898) 6.898 0.881 ( 0.000 0.000 6.898) 6.898 0.929 ( 0.000 0.000 -0.819) 0.819 0.929 ( 0.000 0.000 0.819) 0.819 1.054 ( 0.000 0.000 -0.750) 0.750 1.054 ( 0.000 0.000 0.750) 0.750 1.079 ( 0.000 0.000 -4.368) 4.368 1.079 ( 0.000 0.000 4.368) 4.368 1.165 ( 0.000 0.000 -4.441) 4.441 1.165 ( 0.000 0.000 4.441) 4.441 1.262 ( 0.000 0.000 -2.828) 2.828 1.262 ( 0.000 0.000 2.828) 2.828 1.334 ( 0.000 0.000 -3.595) 3.595 1.334 ( 0.000 0.000 3.595) 3.595 1.411 ( 0.000 0.000 -2.583) 2.583 1.411 ( 0.000 0.000 2.583) 2.583 1.415 ( 0.000 0.000 -4.680) 4.680 1.415 ( 0.000 0.000 4.680) 4.680 1.436 ( 0.000 0.000 -0.426) 0.426 1.436 ( 0.000 0.000 0.426) 0.426 1.485 ( 0.000 0.000 -1.973) 1.973 1.485 ( 0.000 0.000 1.973) 1.973 1.515 ( 0.000 0.000 -3.151) 3.151 1.515 ( 0.000 0.000 3.151) 3.151 1.602 ( 0.000 0.000 -0.928) 0.928 1.602 ( 0.000 0.000 0.928) 0.928 1.729 ( 0.000 0.000 -0.484) 0.484 1.729 ( 0.000 0.000 0.484) 0.484 1.731 ( 0.000 0.000 -0.661) 0.661 1.731 ( 0.000 0.000 0.661) 0.661 1.804 ( 0.000 0.000 -0.266) 0.266 1.804 ( 0.000 0.000 0.266) 0.266 1.888 ( 0.000 0.000 -1.221) 1.221 1.888 ( 0.000 0.000 1.221) 1.221 1.941 ( 0.000 0.000 -0.114) 0.114 1.941 ( 0.000 0.000 0.114) 0.114 2.068 ( 0.000 0.000 -4.668) 4.668 2.068 ( 0.000 0.000 4.668) 4.668 2.068 ( 0.000 0.000 -4.733) 4.733 2.068 ( 0.000 0.000 4.733) 4.733 2.243 ( 0.000 0.000 -3.337) 3.337 2.243 ( 0.000 0.000 3.337) 3.337 2.317 ( 0.000 0.000 -0.049) 0.049 2.317 ( 0.000 0.000 0.049) 0.049 2.340 ( 0.000 0.000 -1.037) 1.037 2.340 ( 0.000 0.000 1.037) 1.037 2.364 ( 0.000 0.000 -2.809) 2.809 2.364 ( 0.000 0.000 2.809) 2.809 2.458 ( 0.000 0.000 -1.946) 1.946 2.458 ( 0.000 0.000 1.946) 1.946 2.475 ( 0.000 0.000 -2.320) 2.320 2.475 ( 0.000 0.000 2.320) 2.320 2.532 ( 0.000 0.000 -2.320) 2.320 2.532 ( 0.000 0.000 2.320) 2.320 2.650 ( 0.000 0.000 -1.710) 1.710 2.650 ( 0.000 0.000 1.710) 1.710 2.718 ( 0.000 0.000 -0.156) 0.156 2.718 ( 0.000 0.000 0.156) 0.156 2.741 ( 0.000 0.000 -2.205) 2.205 2.741 ( 0.000 0.000 2.205) 2.205 2.761 ( 0.000 0.000 -5.087) 5.087 2.761 ( 0.000 0.000 5.087) 5.087 2.809 ( 0.000 0.000 -4.540) 4.540 2.809 ( 0.000 0.000 4.540) 4.540 2.915 ( 0.000 0.000 -2.185) 2.185 2.915 ( 0.000 0.000 2.185) 2.185 3.010 ( 0.000 0.000 -2.934) 2.934 3.010 ( 0.000 0.000 2.934) 2.934 3.099 ( 0.000 0.000 -1.079) 1.079 3.099 ( 0.000 0.000 1.079) 1.079 3.134 ( 0.000 0.000 -2.314) 2.314 3.134 ( 0.000 0.000 2.314) 2.314 3.320 ( 0.000 0.000 -1.485) 1.485 3.320 ( 0.000 0.000 1.485) 1.485 3.398 ( 0.000 0.000 -1.192) 1.192 3.398 ( 0.000 0.000 1.192) 1.192 3.500 ( 0.000 0.000 -0.485) 0.485 3.500 ( 0.000 0.000 0.485) 0.485 3.636 ( 0.000 0.000 -0.126) 0.126 3.636 ( 0.000 0.000 0.126) 0.126 3.709 ( 0.000 0.000 -0.716) 0.716 3.709 ( 0.000 0.000 0.716) 0.716 3.996 ( 0.000 0.000 -1.386) 1.386 3.996 ( 0.000 0.000 1.386) 1.386 4.090 ( 0.000 0.000 -0.796) 0.796 4.090 ( 0.000 0.000 0.796) 0.796 4.118 ( 0.000 0.000 -3.980) 3.980 4.118 ( 0.000 0.000 3.980) 3.980 4.403 ( 0.000 0.000 -4.247) 4.247 4.403 ( 0.000 0.000 4.247) 4.247 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 3.329 0.000 -5.850) 6.731 0.535 ( 3.329 0.000 5.850) 6.731 0.715 ( 0.494 0.000 -3.850) 3.881 0.715 ( 0.494 0.000 3.850) 3.881 0.857 ( 0.218 0.000 -0.678) 0.712 0.857 ( 0.218 0.000 0.678) 0.712 0.870 ( -1.636 0.000 -6.556) 6.757 0.870 ( -1.636 0.000 6.556) 6.757 0.935 ( 0.831 0.000 -2.546) 2.678 0.935 ( 0.831 0.000 2.546) 2.678 1.041 ( -1.153 0.000 -2.327) 2.597 1.041 ( -1.153 0.000 2.327) 2.597 1.072 ( -0.561 0.000 -2.846) 2.901 1.072 ( -0.561 0.000 2.846) 2.901 1.178 ( 0.892 0.000 -3.260) 3.379 1.178 ( 0.892 0.000 3.260) 3.379 1.258 ( 0.381 0.000 -1.602) 1.646 1.258 ( 0.381 0.000 1.602) 1.646 1.315 ( -1.080 0.000 -2.178) 2.431 1.315 ( -1.080 0.000 2.178) 2.431 1.384 ( -3.128 0.000 -2.895) 4.263 1.384 ( -3.128 0.000 2.895) 4.263 1.398 ( -2.850 0.000 -1.432) 3.190 1.398 ( -2.850 0.000 1.432) 3.190 1.446 ( 1.620 0.000 -1.570) 2.256 1.446 ( 1.620 0.000 1.570) 2.256 1.495 ( 1.114 0.000 -2.297) 2.553 1.495 ( 1.114 0.000 2.297) 2.553 1.510 ( -0.200 0.000 -1.947) 1.958 1.510 ( -0.200 0.000 1.947) 1.958 1.593 ( -0.776 0.000 -0.459) 0.902 1.593 ( -0.776 0.000 0.459) 0.902 1.743 ( 1.260 0.000 -1.157) 1.711 1.743 ( 1.260 0.000 1.157) 1.711 1.751 ( 1.664 0.000 -0.456) 1.725 1.751 ( 1.664 0.000 0.456) 1.725 1.818 ( 0.871 0.000 -1.536) 1.766 1.818 ( 0.871 0.000 1.536) 1.766 1.874 ( -1.187 0.000 -1.018) 1.564 1.874 ( -1.187 0.000 1.018) 1.564 1.935 ( -0.546 0.000 -0.629) 0.833 1.935 ( -0.546 0.000 0.629) 0.833 2.057 ( -0.880 0.000 -3.697) 3.800 2.057 ( -0.880 0.000 3.697) 3.800 2.082 ( 1.388 0.000 -3.715) 3.966 2.082 ( 1.388 0.000 3.715) 3.966 2.231 ( -1.241 0.000 -3.153) 3.388 2.231 ( -1.241 0.000 3.153) 3.388 2.325 ( 0.711 0.000 -0.539) 0.892 2.325 ( 0.711 0.000 0.539) 0.892 2.345 ( 0.416 0.000 -0.821) 0.920 2.345 ( 0.416 0.000 0.821) 0.920 2.358 ( -0.531 0.000 -1.782) 1.859 2.358 ( -0.531 0.000 1.782) 1.859 2.462 ( 0.511 0.000 -1.878) 1.946 2.462 ( 0.511 0.000 1.878) 1.946 2.464 ( -1.015 0.000 -1.830) 2.092 2.464 ( -1.015 0.000 1.830) 2.092 2.502 ( -1.712 0.000 -2.699) 3.196 2.502 ( -1.712 0.000 2.699) 3.196 2.631 ( -2.158 0.000 -1.251) 2.494 2.631 ( -2.158 0.000 1.251) 2.494 2.741 ( 3.111 0.000 -1.020) 3.274 2.741 ( 3.111 0.000 1.020) 3.274 2.771 ( 1.020 0.000 -5.063) 5.165 2.771 ( 1.020 0.000 5.063) 5.165 2.788 ( 2.139 0.000 -2.374) 3.195 2.788 ( 2.139 0.000 2.374) 3.195 2.804 ( -0.531 0.000 -4.686) 4.717 2.804 ( -0.531 0.000 4.686) 4.717 2.924 ( 1.129 0.000 -2.176) 2.451 2.924 ( 1.129 0.000 2.176) 2.451 3.010 ( 0.033 0.000 -2.071) 2.071 3.010 ( 0.033 0.000 2.071) 2.071 3.098 ( 0.022 0.000 -0.877) 0.877 3.098 ( 0.022 0.000 0.877) 0.877 3.134 ( -0.000 0.000 -1.638) 1.638 3.134 ( -0.000 0.000 1.638) 1.638 3.306 ( -1.061 0.000 -0.847) 1.358 3.306 ( -1.061 0.000 0.847) 1.358 3.418 ( 1.783 0.000 -1.223) 2.163 3.418 ( 1.783 0.000 1.223) 2.163 3.499 ( -0.188 0.000 -0.310) 0.362 3.499 ( -0.188 0.000 0.310) 0.362 3.636 ( 0.008 0.000 -0.089) 0.090 3.636 ( 0.008 0.000 0.089) 0.090 3.722 ( 1.443 0.000 -0.963) 1.735 3.722 ( 1.443 0.000 0.963) 1.735 3.995 ( -0.312 0.000 -0.094) 0.326 3.995 ( -0.312 0.000 0.094) 0.326 4.069 ( -4.187 0.000 -2.353) 4.803 4.069 ( -4.187 0.000 2.353) 4.803 4.089 ( -0.045 0.000 -0.564) 0.566 4.089 ( -0.045 0.000 0.564) 0.566 4.422 ( 1.474 0.000 -2.770) 3.138 4.422 ( 1.474 0.000 2.770) 3.138 ======================= Grid point 79 (30/36) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.000 0.000 0.000) 0.000 0.577 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 -0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.183 ( -0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 -0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.335 ( -0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 -0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.509 ( -0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.584 ( -0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.759 ( -0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 -0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.862 ( -0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.048 ( -0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.099 ( -0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.333 ( -0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 -0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 -0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.452 ( -0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.473 ( -0.000 0.000 -0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 -0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 -0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.789 ( -0.000 0.000 -0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 -0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.791 ( -0.000 0.000 -0.000) 0.000 2.791 ( -0.000 0.000 0.000) 0.000 2.940 ( -0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.439 ( -0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.742 ( -0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.982 ( -0.000 0.000 0.000) 0.000 3.982 ( -0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 85 (31/36) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 3.677 -5.236) 6.398 0.543 ( 0.000 3.677 5.236) 6.398 0.764 ( 0.000 -0.321 -9.669) 9.674 0.764 ( 0.000 -0.321 9.669) 9.674 0.830 ( 0.000 -1.872 -1.247) 2.250 0.830 ( 0.000 -1.872 1.247) 2.250 0.891 ( 0.000 1.152 -4.107) 4.266 0.891 ( 0.000 1.152 4.107) 4.266 0.958 ( 0.000 5.276 -1.846) 5.590 0.958 ( 0.000 5.276 1.846) 5.590 1.025 ( 0.000 -1.081 -0.713) 1.295 1.025 ( 0.000 -1.081 0.713) 1.295 1.088 ( 0.000 0.376 -3.081) 3.104 1.088 ( 0.000 0.376 3.081) 3.104 1.184 ( 0.000 -0.198 -3.368) 3.374 1.184 ( 0.000 -0.198 3.368) 3.374 1.229 ( 0.000 -0.096 -2.562) 2.563 1.229 ( 0.000 -0.096 2.562) 2.563 1.317 ( 0.000 -3.329 -0.103) 3.331 1.317 ( 0.000 -3.329 0.103) 3.331 1.341 ( 0.000 -1.243 -3.179) 3.413 1.341 ( 0.000 -1.243 3.179) 3.413 1.465 ( 0.000 -0.450 -1.544) 1.609 1.465 ( 0.000 -0.450 1.544) 1.609 1.486 ( 0.000 2.241 -1.479) 2.685 1.486 ( 0.000 2.241 1.479) 2.685 1.519 ( 0.000 4.753 -2.349) 5.301 1.519 ( 0.000 4.753 2.349) 5.301 1.555 ( 0.000 0.205 -0.727) 0.756 1.555 ( 0.000 0.205 0.727) 0.756 1.606 ( 0.000 0.980 -0.686) 1.197 1.606 ( 0.000 0.980 0.686) 1.197 1.654 ( 0.000 2.516 -0.509) 2.567 1.654 ( 0.000 2.516 0.509) 2.567 1.789 ( 0.000 -0.307 -1.347) 1.381 1.789 ( 0.000 -0.307 1.347) 1.381 1.823 ( 0.000 -0.153 -0.461) 0.486 1.823 ( 0.000 -0.153 0.461) 0.486 1.916 ( 0.000 4.532 -0.944) 4.629 1.916 ( 0.000 4.532 0.944) 4.629 1.961 ( 0.000 1.681 -0.414) 1.732 1.961 ( 0.000 1.681 0.414) 1.732 2.041 ( 0.000 -1.146 -3.124) 3.327 2.041 ( 0.000 -1.146 3.124) 3.327 2.116 ( 0.000 3.378 -4.365) 5.519 2.116 ( 0.000 3.378 4.365) 5.519 2.268 ( 0.000 1.000 -2.481) 2.675 2.268 ( 0.000 1.000 2.481) 2.675 2.319 ( 0.000 -0.755 -0.934) 1.201 2.319 ( 0.000 -0.755 0.934) 1.201 2.364 ( 0.000 1.911 -0.905) 2.115 2.364 ( 0.000 1.911 0.905) 2.115 2.374 ( 0.000 1.622 -1.454) 2.178 2.374 ( 0.000 1.622 1.454) 2.178 2.432 ( 0.000 -1.998 -1.190) 2.326 2.432 ( 0.000 -1.998 1.190) 2.326 2.479 ( 0.000 -1.710 -2.618) 3.127 2.479 ( 0.000 -1.710 2.618) 3.127 2.512 ( 0.000 0.400 -2.326) 2.360 2.512 ( 0.000 0.400 2.326) 2.360 2.638 ( 0.000 -0.914 -2.266) 2.444 2.638 ( 0.000 -0.914 2.266) 2.444 2.683 ( 0.000 -3.516 -1.888) 3.991 2.683 ( 0.000 -3.516 1.888) 3.991 2.705 ( 0.000 -1.322 -0.010) 1.322 2.705 ( 0.000 -1.322 0.010) 1.322 2.761 ( 0.000 -0.366 -2.906) 2.928 2.761 ( 0.000 -0.366 2.906) 2.928 2.798 ( 0.000 -5.258 -0.164) 5.260 2.798 ( 0.000 -5.258 0.164) 5.260 2.879 ( 0.000 1.555 -2.508) 2.951 2.879 ( 0.000 1.555 2.508) 2.951 3.047 ( 0.000 1.922 -1.772) 2.614 3.047 ( 0.000 1.922 1.772) 2.614 3.065 ( 0.000 -1.254 -0.399) 1.316 3.065 ( 0.000 -1.254 0.399) 1.316 3.158 ( 0.000 1.214 -1.427) 1.873 3.158 ( 0.000 1.214 1.427) 1.873 3.266 ( 0.000 -5.544 -0.524) 5.569 3.266 ( 0.000 -5.544 0.524) 5.569 3.347 ( 0.000 -3.295 -0.821) 3.395 3.347 ( 0.000 -3.295 0.821) 3.395 3.410 ( 0.000 -4.507 -0.003) 4.507 3.410 ( 0.000 -4.507 0.003) 4.507 3.690 ( 0.000 1.397 -0.078) 1.399 3.690 ( 0.000 1.397 0.078) 1.399 3.826 ( 0.000 8.434 -0.460) 8.447 3.826 ( 0.000 8.434 0.460) 8.447 3.963 ( 0.000 -1.569 -1.969) 2.517 3.963 ( 0.000 -1.569 1.969) 2.517 4.117 ( 0.000 0.452 -3.366) 3.396 4.117 ( 0.000 0.452 3.366) 3.396 4.133 ( 0.000 1.665 -1.570) 2.289 4.133 ( 0.000 1.665 1.570) 2.289 4.378 ( 0.000 -1.496 -4.097) 4.362 4.378 ( 0.000 -1.496 4.097) 4.362 ======================= Grid point 87 (32/36) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 2.643 2.885 -4.597) 6.036 0.569 ( 2.643 2.885 4.597) 6.036 0.784 ( 1.356 -1.052 -6.499) 6.722 0.784 ( 1.356 -1.052 6.499) 6.722 0.801 ( -1.170 -2.990 -2.850) 4.293 0.801 ( -1.170 -2.990 2.850) 4.293 0.878 ( -1.792 1.242 -4.431) 4.938 0.878 ( -1.792 1.242 4.431) 4.938 0.940 ( -2.842 5.229 -1.991) 6.275 0.940 ( -2.842 5.229 1.991) 6.275 1.041 ( 1.555 -0.394 -0.811) 1.798 1.041 ( 1.555 -0.394 0.811) 1.798 1.084 ( -0.099 0.498 -2.441) 2.493 1.084 ( -0.099 0.498 2.441) 2.493 1.163 ( -0.971 -1.675 -1.941) 2.742 1.163 ( -0.971 -1.675 1.941) 2.742 1.251 ( 1.651 1.993 -2.476) 3.582 1.251 ( 1.651 1.993 2.476) 3.582 1.304 ( -0.386 -3.872 -0.239) 3.898 1.304 ( -0.386 -3.872 0.239) 3.898 1.374 ( 1.777 -0.071 -1.895) 2.599 1.374 ( 1.777 -0.071 1.895) 2.599 1.437 ( -3.169 0.772 -0.546) 3.307 1.437 ( -3.169 0.772 0.546) 3.307 1.471 ( -0.598 2.830 -2.897) 4.093 1.471 ( -0.598 2.830 2.897) 4.093 1.509 ( -1.006 3.024 -1.176) 3.397 1.509 ( -1.006 3.024 1.176) 3.397 1.561 ( 1.188 1.680 -2.233) 3.037 1.561 ( 1.188 1.680 2.233) 3.037 1.608 ( 0.183 -2.536 -2.446) 3.528 1.608 ( 0.183 -2.536 2.446) 3.528 1.646 ( -1.101 4.244 -0.762) 4.451 1.646 ( -1.101 4.244 0.762) 4.451 1.790 ( 0.196 -2.091 -1.095) 2.368 1.790 ( 0.196 -2.091 1.095) 2.368 1.847 ( 2.125 1.461 -1.065) 2.790 1.847 ( 2.125 1.461 1.065) 2.790 1.912 ( -0.689 4.352 -0.164) 4.410 1.912 ( -0.689 4.352 0.164) 4.410 1.964 ( 0.263 2.244 -0.607) 2.340 1.964 ( 0.263 2.244 0.607) 2.340 2.031 ( -0.674 -1.291 -2.434) 2.837 2.031 ( -0.674 -1.291 2.434) 2.837 2.124 ( 0.829 2.963 -3.596) 4.733 2.124 ( 0.829 2.963 3.596) 4.733 2.253 ( -1.403 1.061 -2.302) 2.897 2.253 ( -1.403 1.061 2.302) 2.897 2.323 ( 0.341 -0.440 -1.163) 1.289 2.323 ( 0.341 -0.440 1.163) 1.289 2.360 ( -1.135 0.874 -0.580) 1.546 2.360 ( -1.135 0.874 0.580) 1.546 2.374 ( 0.423 1.630 -0.250) 1.702 2.374 ( 0.423 1.630 0.250) 1.702 2.430 ( 0.401 -1.922 -1.337) 2.376 2.430 ( 0.401 -1.922 1.337) 2.376 2.481 ( -0.119 -1.104 -2.317) 2.569 2.481 ( -0.119 -1.104 2.317) 2.569 2.503 ( -0.326 2.367 -0.998) 2.589 2.503 ( -0.326 2.367 0.998) 2.589 2.617 ( -1.759 -1.351 -1.122) 2.485 2.617 ( -1.759 -1.351 1.122) 2.485 2.685 ( 0.508 -3.394 -1.496) 3.744 2.685 ( 0.508 -3.394 1.496) 3.744 2.724 ( 0.613 -4.174 -1.913) 4.632 2.724 ( 0.613 -4.174 1.913) 4.632 2.779 ( 0.979 -1.128 -1.852) 2.380 2.779 ( 0.979 -1.128 1.852) 2.380 2.820 ( 2.927 -3.177 -1.376) 4.533 2.820 ( 2.927 -3.177 1.376) 4.533 2.880 ( -0.060 1.416 -2.643) 2.999 2.880 ( -0.060 1.416 2.643) 2.999 3.042 ( -0.319 1.160 -0.682) 1.383 3.042 ( -0.319 1.160 0.682) 1.383 3.080 ( 1.407 -0.223 -1.037) 1.762 3.080 ( 1.407 -0.223 1.037) 1.762 3.146 ( -1.216 0.600 -1.296) 1.875 3.146 ( -1.216 0.600 1.296) 1.875 3.259 ( -0.558 -4.764 -0.284) 4.805 3.259 ( -0.558 -4.764 0.284) 4.805 3.358 ( 1.082 -4.056 -0.727) 4.260 3.358 ( 1.082 -4.056 0.727) 4.260 3.402 ( -0.826 -4.809 -0.359) 4.893 3.402 ( -0.826 -4.809 0.359) 4.893 3.696 ( 0.557 1.733 -0.356) 1.854 3.696 ( 0.557 1.733 0.356) 1.854 3.842 ( 2.052 8.095 -0.454) 8.364 3.842 ( 2.052 8.095 0.454) 8.364 3.975 ( 0.214 -1.001 -2.927) 3.101 3.975 ( 0.214 -1.001 2.927) 3.101 4.071 ( -2.880 1.479 -2.342) 3.995 4.071 ( -2.880 1.479 2.342) 3.995 4.131 ( -1.028 1.911 -2.549) 3.347 4.131 ( -1.028 1.911 2.549) 3.347 4.386 ( 0.660 -2.618 -2.760) 3.861 4.386 ( 0.660 -2.618 2.760) 3.861 ======================= Grid point 89 (33/36) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -0.000 1.949 0.000) 1.949 0.603 ( 0.000 1.949 0.000) 1.949 0.774 ( -0.000 -5.770 -0.000) 5.770 0.774 ( 0.000 -5.770 0.000) 5.770 0.835 ( -0.000 5.433 -0.000) 5.433 0.835 ( 0.000 5.433 -0.000) 5.433 0.850 ( -0.000 -5.626 0.000) 5.626 0.850 ( 0.000 -5.626 0.000) 5.626 0.886 ( 0.000 5.612 -0.000) 5.612 0.886 ( 0.000 5.612 -0.000) 5.612 1.061 ( -0.000 2.055 -0.000) 2.055 1.061 ( 0.000 2.055 -0.000) 2.055 1.083 ( -0.000 0.074 0.000) 0.074 1.083 ( 0.000 0.074 0.000) 0.074 1.158 ( -0.000 -1.604 -0.000) 1.604 1.158 ( 0.000 -1.604 0.000) 1.604 1.274 ( -0.000 -0.703 -0.000) 0.703 1.274 ( 0.000 -0.703 -0.000) 0.703 1.298 ( -0.000 -0.448 0.000) 0.448 1.298 ( 0.000 -0.448 0.000) 0.448 1.388 ( -0.000 0.063 -0.000) 0.063 1.388 ( 0.000 0.063 0.000) 0.063 1.397 ( -0.000 2.549 0.000) 2.549 1.397 ( 0.000 2.549 -0.000) 2.549 1.480 ( -0.000 0.171 -0.000) 0.171 1.480 ( 0.000 0.171 -0.000) 0.171 1.485 ( -0.000 4.086 0.000) 4.086 1.485 ( 0.000 4.086 0.000) 4.086 1.585 ( 0.000 1.082 0.000) 1.082 1.585 ( 0.000 1.082 0.000) 1.082 1.616 ( -0.000 2.705 0.000) 2.705 1.616 ( 0.000 2.705 0.000) 2.705 1.620 ( -0.000 -1.253 -0.000) 1.253 1.620 ( 0.000 -1.253 -0.000) 1.253 1.792 ( -0.000 -2.337 -0.000) 2.337 1.792 ( 0.000 -2.337 0.000) 2.337 1.878 ( -0.000 1.949 -0.000) 1.949 1.878 ( 0.000 1.949 -0.000) 1.949 1.895 ( -0.000 4.380 0.000) 4.380 1.895 ( 0.000 4.380 0.000) 4.380 1.966 ( -0.000 2.706 -0.000) 2.706 1.966 ( 0.000 2.706 -0.000) 2.706 2.026 ( -0.000 -1.193 0.000) 1.193 2.026 ( 0.000 -1.193 0.000) 1.193 2.136 ( -0.000 2.420 0.000) 2.420 2.136 ( 0.000 2.420 0.000) 2.420 2.236 ( -0.000 1.379 0.000) 1.379 2.236 ( 0.000 1.379 0.000) 1.379 2.332 ( 0.000 0.597 0.000) 0.597 2.332 ( -0.000 0.597 0.000) 0.597 2.339 ( -0.000 -1.126 0.000) 1.126 2.339 ( 0.000 -1.126 0.000) 1.126 2.378 ( 0.000 1.495 0.000) 1.495 2.378 ( 0.000 1.495 0.000) 1.495 2.441 ( -0.000 -1.767 0.000) 1.767 2.441 ( 0.000 -1.767 0.000) 1.767 2.487 ( -0.000 0.445 0.000) 0.445 2.487 ( 0.000 0.445 0.000) 0.445 2.491 ( -0.000 2.479 -0.000) 2.479 2.491 ( 0.000 2.479 -0.000) 2.479 2.599 ( 0.000 -0.766 0.000) 0.766 2.599 ( 0.000 -0.766 0.000) 0.766 2.693 ( -0.000 -4.446 0.000) 4.446 2.693 ( 0.000 -4.446 0.000) 4.446 2.725 ( 0.000 -4.927 -0.000) 4.927 2.725 ( 0.000 -4.927 0.000) 4.927 2.786 ( -0.000 -2.387 0.000) 2.387 2.786 ( 0.000 -2.387 0.000) 2.387 2.866 ( -0.000 2.960 0.000) 2.960 2.866 ( 0.000 2.960 0.000) 2.960 2.869 ( -0.000 -3.175 -0.000) 3.175 2.869 ( 0.000 -3.175 -0.000) 3.175 3.039 ( -0.000 0.965 -0.000) 0.965 3.039 ( 0.000 0.965 -0.000) 0.965 3.101 ( -0.000 1.090 -0.000) 1.090 3.101 ( 0.000 1.090 -0.000) 1.090 3.126 ( -0.000 -0.908 0.000) 0.908 3.126 ( 0.000 -0.908 0.000) 0.908 3.253 ( -0.000 -4.165 0.000) 4.165 3.253 ( 0.000 -4.165 0.000) 4.165 3.376 ( -0.000 -4.468 0.000) 4.468 3.376 ( 0.000 -4.468 0.000) 4.468 3.387 ( -0.000 -5.287 -0.000) 5.287 3.387 ( 0.000 -5.287 -0.000) 5.287 3.702 ( 0.000 2.114 0.000) 2.114 3.702 ( 0.000 2.114 0.000) 2.114 3.882 ( -0.000 9.989 -0.000) 9.989 3.882 ( 0.000 9.989 0.000) 9.989 3.948 ( -0.000 -2.936 0.000) 2.936 3.948 ( 0.000 -2.936 0.000) 2.936 4.059 ( -0.000 3.819 -0.000) 3.819 4.059 ( 0.000 3.819 -0.000) 3.819 4.113 ( -0.000 0.818 0.000) 0.818 4.113 ( 0.000 0.818 0.000) 0.818 4.393 ( -0.000 -3.503 0.000) 3.503 4.393 ( 0.000 -3.503 0.000) 3.503 ======================= Grid point 95 (34/36) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 1.930 -1.157) 2.250 0.614 ( 0.000 1.930 1.157) 2.250 0.745 ( 0.000 1.310 -3.412) 3.655 0.745 ( 0.000 1.310 3.412) 3.655 0.792 ( 0.000 -1.751 -2.243) 2.846 0.792 ( 0.000 -1.751 2.243) 2.846 0.860 ( 0.000 -3.263 -0.611) 3.320 0.860 ( 0.000 -3.263 0.611) 3.320 0.980 ( 0.000 -0.185 -0.665) 0.690 0.980 ( 0.000 -0.185 0.665) 0.690 1.107 ( 0.000 1.622 -2.492) 2.974 1.107 ( 0.000 1.622 2.492) 2.974 1.114 ( 0.000 2.222 -0.548) 2.289 1.114 ( 0.000 2.222 0.548) 2.289 1.180 ( 0.000 2.440 -0.201) 2.448 1.180 ( 0.000 2.440 0.201) 2.448 1.206 ( 0.000 -5.051 -1.681) 5.324 1.206 ( 0.000 -5.051 1.681) 5.324 1.293 ( 0.000 4.275 -2.013) 4.725 1.293 ( 0.000 4.275 2.013) 4.725 1.358 ( 0.000 -0.274 -2.080) 2.098 1.358 ( 0.000 -0.274 2.080) 2.098 1.398 ( 0.000 -2.794 -0.498) 2.838 1.398 ( 0.000 -2.794 0.498) 2.838 1.509 ( 0.000 0.784 -2.042) 2.188 1.509 ( 0.000 0.784 2.042) 2.188 1.530 ( 0.000 -0.232 -1.185) 1.208 1.530 ( 0.000 -0.232 1.185) 1.208 1.616 ( 0.000 -0.510 -0.093) 0.518 1.616 ( 0.000 -0.510 0.093) 0.518 1.649 ( 0.000 -0.831 -0.955) 1.266 1.649 ( 0.000 -0.831 0.955) 1.266 1.735 ( 0.000 9.385 -2.528) 9.720 1.735 ( 0.000 9.385 2.528) 9.720 1.802 ( 0.000 1.564 -1.202) 1.972 1.802 ( 0.000 1.564 1.202) 1.972 1.880 ( 0.000 1.818 -2.075) 2.758 1.880 ( 0.000 1.818 2.075) 2.758 1.921 ( 0.000 -0.946 -0.326) 1.001 1.921 ( 0.000 -0.946 0.326) 1.001 1.994 ( 0.000 -1.624 -1.095) 1.959 1.994 ( 0.000 -1.624 1.095) 1.959 2.049 ( 0.000 1.785 -0.188) 1.795 2.049 ( 0.000 1.785 0.188) 1.795 2.182 ( 0.000 2.551 -2.871) 3.841 2.182 ( 0.000 2.551 2.871) 3.841 2.265 ( 0.000 -0.308 -1.102) 1.145 2.265 ( 0.000 -0.308 1.102) 1.145 2.295 ( 0.000 -0.875 -1.423) 1.671 2.295 ( 0.000 -0.875 1.423) 1.671 2.343 ( 0.000 -4.525 -1.828) 4.881 2.343 ( 0.000 -4.525 1.828) 4.881 2.402 ( 0.000 1.042 -0.949) 1.409 2.402 ( 0.000 1.042 0.949) 1.409 2.422 ( 0.000 2.018 -0.878) 2.200 2.422 ( 0.000 2.018 0.878) 2.200 2.463 ( 0.000 -0.084 -1.076) 1.079 2.463 ( 0.000 -0.084 1.076) 1.079 2.548 ( 0.000 2.038 -0.946) 2.247 2.548 ( 0.000 2.038 0.946) 2.247 2.587 ( 0.000 -2.472 -2.185) 3.299 2.587 ( 0.000 -2.472 2.185) 3.299 2.650 ( 0.000 -0.344 -0.196) 0.396 2.650 ( 0.000 -0.344 0.196) 0.396 2.658 ( 0.000 -2.909 -0.052) 2.909 2.658 ( 0.000 -2.909 0.052) 2.909 2.709 ( 0.000 -1.676 -0.043) 1.677 2.709 ( 0.000 -1.676 0.043) 1.677 2.768 ( 0.000 0.446 -1.687) 1.745 2.768 ( 0.000 0.446 1.687) 1.745 2.913 ( 0.000 1.361 -0.273) 1.388 2.913 ( 0.000 1.361 0.273) 1.388 3.017 ( 0.000 -2.250 -0.359) 2.279 3.017 ( 0.000 -2.250 0.359) 2.279 3.096 ( 0.000 -0.242 -0.247) 0.346 3.096 ( 0.000 -0.242 0.247) 0.346 3.145 ( 0.000 -0.847 -0.079) 0.851 3.145 ( 0.000 -0.847 0.079) 0.851 3.210 ( 0.000 2.137 -2.507) 3.294 3.210 ( 0.000 2.137 2.507) 3.294 3.278 ( 0.000 -3.597 -2.089) 4.160 3.278 ( 0.000 -3.597 2.089) 4.160 3.336 ( 0.000 -2.349 -0.341) 2.373 3.336 ( 0.000 -2.349 0.341) 2.373 3.728 ( 0.000 1.971 -0.895) 2.165 3.728 ( 0.000 1.971 0.895) 2.165 3.911 ( 0.000 0.158 -0.266) 0.309 3.911 ( 0.000 0.158 0.266) 0.309 3.946 ( 0.000 -0.111 -2.775) 2.777 3.946 ( 0.000 -0.111 2.775) 2.777 4.095 ( 0.000 -1.764 -2.542) 3.094 4.095 ( 0.000 -1.764 2.542) 3.094 4.188 ( 0.000 2.959 -2.123) 3.642 4.188 ( 0.000 2.959 2.123) 3.642 4.366 ( 0.000 -0.071 -1.587) 1.589 4.366 ( 0.000 -0.071 1.587) 1.589 ======================= Grid point 97 (35/36) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.194 0.419 -2.238) 2.285 0.612 ( 0.194 0.419 2.238) 2.285 0.712 ( -4.306 -2.150 -0.764) 4.873 0.712 ( -4.306 -2.150 0.764) 4.873 0.784 ( 1.997 1.298 -5.166) 5.689 0.784 ( 1.997 1.298 5.166) 5.689 0.877 ( -0.864 -1.844 -1.670) 2.633 0.877 ( -0.864 -1.844 1.670) 2.633 1.016 ( 4.077 -0.646 -0.598) 4.171 1.016 ( 4.077 -0.646 0.598) 4.171 1.072 ( -2.890 3.004 -1.527) 4.439 1.072 ( -2.890 3.004 1.527) 4.439 1.116 ( -0.148 2.428 -2.718) 3.647 1.116 ( -0.148 2.428 2.718) 3.647 1.156 ( -1.559 1.749 -1.011) 2.551 1.156 ( -1.559 1.749 1.011) 2.551 1.210 ( 0.415 -4.514 -2.237) 5.055 1.210 ( 0.415 -4.514 2.237) 5.055 1.286 ( -1.939 -0.035 -1.247) 2.306 1.286 ( -1.939 -0.035 1.247) 2.306 1.366 ( 1.486 0.231 -0.959) 1.783 1.366 ( 1.486 0.231 0.959) 1.783 1.416 ( 1.407 -1.138 -1.521) 2.364 1.416 ( 1.407 -1.138 1.521) 2.364 1.498 ( -0.914 0.400 -2.092) 2.318 1.498 ( -0.914 0.400 2.092) 2.318 1.527 ( -0.543 -1.355 -1.073) 1.812 1.527 ( -0.543 -1.355 1.073) 1.812 1.594 ( -0.701 3.877 -0.225) 3.946 1.594 ( -0.701 3.877 0.225) 3.946 1.674 ( 1.034 -0.926 -1.105) 1.774 1.674 ( 1.034 -0.926 1.105) 1.774 1.746 ( 1.112 7.824 -1.496) 8.043 1.746 ( 1.112 7.824 1.496) 8.043 1.788 ( -1.036 2.826 -0.700) 3.090 1.788 ( -1.036 2.826 0.700) 3.090 1.890 ( 0.971 0.486 -2.271) 2.517 1.890 ( 0.971 0.486 2.271) 2.517 1.917 ( -0.688 -1.925 -0.722) 2.168 1.917 ( -0.688 -1.925 0.722) 2.168 1.999 ( 0.678 -0.916 -0.670) 1.322 1.999 ( 0.678 -0.916 0.670) 1.322 2.033 ( -1.407 1.441 -0.230) 2.027 2.033 ( -1.407 1.441 0.230) 2.027 2.188 ( 0.665 2.897 -2.624) 3.965 2.188 ( 0.665 2.897 2.624) 3.965 2.256 ( -0.813 0.141 -1.482) 1.696 2.256 ( -0.813 0.141 1.482) 1.696 2.302 ( 0.486 -1.338 -1.072) 1.782 2.302 ( 0.486 -1.338 1.072) 1.782 2.333 ( -1.012 -3.496 -1.603) 3.977 2.333 ( -1.012 -3.496 1.603) 3.977 2.410 ( 0.584 0.758 -0.677) 1.172 2.410 ( 0.584 0.758 0.677) 1.172 2.419 ( -0.100 1.746 -0.517) 1.824 2.419 ( -0.100 1.746 0.517) 1.824 2.474 ( 1.263 0.138 -0.849) 1.528 2.474 ( 1.263 0.138 0.849) 1.528 2.552 ( -0.899 0.729 -0.912) 1.473 2.552 ( -0.899 0.729 0.912) 1.473 2.592 ( 1.115 0.587 -0.745) 1.464 2.592 ( 1.115 0.587 0.745) 1.464 2.626 ( -1.054 -1.902 -1.125) 2.449 2.626 ( -1.054 -1.902 1.125) 2.449 2.644 ( -1.168 -2.593 -0.412) 2.874 2.644 ( -1.168 -2.593 0.412) 2.874 2.711 ( -0.113 -2.948 -0.460) 2.986 2.711 ( -0.113 -2.948 0.460) 2.986 2.816 ( 3.982 0.968 -1.209) 4.273 2.816 ( 3.982 0.968 1.209) 4.273 2.910 ( -0.474 0.892 -0.576) 1.162 2.910 ( -0.474 0.892 0.576) 1.162 3.023 ( 0.717 -1.638 -0.392) 1.831 3.023 ( 0.717 -1.638 0.392) 1.831 3.087 ( -0.979 -1.810 -0.274) 2.076 3.087 ( -0.979 -1.810 0.274) 2.076 3.149 ( 0.456 0.757 -0.257) 0.921 3.149 ( 0.456 0.757 0.257) 0.921 3.202 ( -0.934 1.307 -1.897) 2.486 3.202 ( -0.934 1.307 1.897) 2.486 3.282 ( 0.590 -3.473 -1.562) 3.854 3.282 ( 0.590 -3.473 1.562) 3.854 3.325 ( -1.167 -2.396 -0.384) 2.693 3.325 ( -1.167 -2.396 0.384) 2.693 3.745 ( 1.609 2.708 -0.947) 3.289 3.745 ( 1.609 2.708 0.947) 3.289 3.886 ( -1.741 -2.010 -1.429) 3.019 3.886 ( -1.741 -2.010 1.429) 3.019 3.981 ( 2.537 0.972 -1.906) 3.319 3.981 ( 2.537 0.972 1.906) 3.319 4.093 ( -0.451 -1.146 -2.376) 2.676 4.093 ( -0.451 -1.146 2.376) 2.676 4.190 ( 0.508 4.189 -2.878) 5.108 4.190 ( 0.508 4.189 2.878) 5.108 4.345 ( -2.015 -1.336 -1.427) 2.807 4.345 ( -2.015 -1.336 1.427) 2.807 ======================= Grid point 99 (36/36) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -0.000 0.156 0.000) 0.156 0.622 ( -0.000 0.156 0.000) 0.156 0.661 ( -0.000 -4.121 0.000) 4.121 0.661 ( 0.000 -4.121 0.000) 4.121 0.811 ( -0.000 1.759 0.000) 1.759 0.811 ( 0.000 1.759 0.000) 1.759 0.857 ( -0.000 -1.512 0.000) 1.512 0.857 ( 0.000 -1.512 0.000) 1.512 1.036 ( 0.000 6.061 0.000) 6.061 1.036 ( 0.000 6.061 0.000) 6.061 1.080 ( -0.000 0.550 -0.000) 0.550 1.080 ( 0.000 0.550 -0.000) 0.550 1.109 ( -0.000 1.552 0.000) 1.552 1.109 ( 0.000 1.552 0.000) 1.552 1.132 ( -0.000 -1.687 -0.000) 1.687 1.132 ( 0.000 -1.687 -0.000) 1.687 1.223 ( -0.000 -2.419 -0.000) 2.419 1.223 ( 0.000 -2.419 0.000) 2.419 1.251 ( -0.000 -3.470 0.000) 3.470 1.251 ( 0.000 -3.470 0.000) 3.470 1.393 ( -0.000 1.409 -0.000) 1.409 1.393 ( 0.000 1.409 0.000) 1.409 1.421 ( -0.000 0.084 0.000) 0.084 1.421 ( 0.000 0.084 0.000) 0.084 1.494 ( 0.000 -1.587 0.000) 1.587 1.494 ( 0.000 -1.587 0.000) 1.587 1.515 ( -0.000 -1.614 -0.000) 1.614 1.515 ( 0.000 -1.614 -0.000) 1.614 1.592 ( -0.000 6.485 0.000) 6.485 1.592 ( 0.000 6.485 0.000) 6.485 1.681 ( -0.000 -0.119 -0.000) 0.119 1.681 ( 0.000 -0.119 -0.000) 0.119 1.758 ( -0.000 7.550 -0.000) 7.550 1.758 ( 0.000 7.550 0.000) 7.550 1.779 ( 0.000 3.239 0.000) 3.239 1.779 ( 0.000 3.239 0.000) 3.239 1.900 ( 0.000 -1.094 0.000) 1.094 1.900 ( 0.000 -1.094 0.000) 1.094 1.910 ( -0.000 -2.684 -0.000) 2.684 1.910 ( 0.000 -2.684 -0.000) 2.684 2.011 ( -0.000 0.986 0.000) 0.986 2.011 ( 0.000 0.986 0.000) 0.986 2.014 ( -0.000 -0.140 0.000) 0.140 2.014 ( 0.000 -0.140 -0.000) 0.140 2.198 ( -0.000 3.786 -0.000) 3.786 2.198 ( 0.000 3.786 -0.000) 3.786 2.245 ( -0.000 -0.166 0.000) 0.166 2.245 ( 0.000 -0.166 0.000) 0.166 2.307 ( 0.000 -1.975 0.000) 1.975 2.307 ( 0.000 -1.975 0.000) 1.975 2.320 ( 0.000 -2.133 -0.000) 2.133 2.320 ( -0.000 -2.133 -0.000) 2.133 2.414 ( -0.000 1.625 0.000) 1.625 2.414 ( 0.000 1.625 0.000) 1.625 2.420 ( 0.000 0.299 -0.000) 0.299 2.420 ( 0.000 0.299 0.000) 0.299 2.501 ( -0.000 0.805 -0.000) 0.805 2.501 ( 0.000 0.805 0.000) 0.805 2.522 ( -0.000 -0.673 0.000) 0.673 2.522 ( 0.000 -0.673 0.000) 0.673 2.608 ( -0.000 1.449 0.000) 1.449 2.608 ( 0.000 1.449 0.000) 1.449 2.625 ( 0.000 -3.128 0.000) 3.128 2.625 ( -0.000 -3.128 0.000) 3.128 2.629 ( 0.000 -0.058 -0.000) 0.058 2.629 ( 0.000 -0.058 0.000) 0.058 2.707 ( -0.000 -4.467 0.000) 4.467 2.707 ( 0.000 -4.467 0.000) 4.467 2.866 ( -0.000 1.803 0.000) 1.803 2.866 ( 0.000 1.803 0.000) 1.803 2.897 ( -0.000 -0.245 0.000) 0.245 2.897 ( 0.000 -0.245 0.000) 0.245 3.034 ( -0.000 -0.214 0.000) 0.214 3.034 ( 0.000 -0.214 0.000) 0.214 3.073 ( -0.000 -3.951 0.000) 3.951 3.073 ( 0.000 -3.951 0.000) 3.951 3.157 ( -0.000 3.096 -0.000) 3.096 3.157 ( 0.000 3.096 -0.000) 3.096 3.188 ( -0.000 -0.773 0.000) 0.773 3.188 ( 0.000 -0.773 0.000) 0.773 3.301 ( -0.000 -2.654 0.000) 2.654 3.301 ( 0.000 -2.654 0.000) 2.654 3.301 ( -0.000 -2.886 -0.000) 2.886 3.301 ( 0.000 -2.886 -0.000) 2.886 3.765 ( 0.000 4.324 0.000) 4.324 3.765 ( 0.000 4.324 0.000) 4.324 3.866 ( -0.000 -4.907 0.000) 4.907 3.866 ( 0.000 -4.907 0.000) 4.907 4.009 ( -0.000 3.759 0.000) 3.759 4.009 ( 0.000 3.759 0.000) 3.759 4.083 ( -0.000 -3.313 -0.000) 3.313 4.083 ( 0.000 -3.313 -0.000) 3.313 4.201 ( -0.000 7.718 0.000) 7.718 4.201 ( 0.000 7.718 0.000) 7.718 4.319 ( -0.000 -3.981 -0.000) 3.981 4.319 ( 0.000 -3.981 -0.000) 3.981 =================== 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 3/11520 10.0 13.758 24.162 18.217 0.000 0.000 -0.000 3/11520 20.0 3.176 5.678 4.315 0.000 0.000 0.000 3/11520 30.0 1.513 2.745 2.058 0.000 0.000 0.000 3/11520 40.0 0.963 1.779 1.309 0.000 0.000 0.000 3/11520 50.0 0.708 1.325 0.960 0.000 0.000 0.000 3/11520 60.0 0.563 1.065 0.760 0.000 0.000 0.000 3/11520 70.0 0.469 0.894 0.632 0.000 0.000 0.000 3/11520 80.0 0.403 0.773 0.542 0.000 0.000 0.000 3/11520 90.0 0.354 0.682 0.475 0.000 0.000 0.000 3/11520 100.0 0.316 0.610 0.423 0.000 0.000 0.000 3/11520 110.0 0.286 0.553 0.382 0.000 0.000 0.000 3/11520 120.0 0.261 0.506 0.348 0.000 0.000 0.000 3/11520 130.0 0.240 0.466 0.320 0.000 0.000 0.000 3/11520 140.0 0.222 0.432 0.296 0.000 0.000 0.000 3/11520 150.0 0.207 0.403 0.276 0.000 0.000 0.000 3/11520 160.0 0.194 0.377 0.258 0.000 0.000 0.000 3/11520 170.0 0.182 0.355 0.242 0.000 0.000 0.000 3/11520 180.0 0.172 0.335 0.228 0.000 0.000 0.000 3/11520 190.0 0.163 0.317 0.216 0.000 0.000 0.000 3/11520 200.0 0.155 0.301 0.205 0.000 0.000 0.000 3/11520 210.0 0.147 0.287 0.195 0.000 0.000 0.000 3/11520 220.0 0.140 0.274 0.186 0.000 0.000 0.000 3/11520 230.0 0.134 0.262 0.178 0.000 0.000 0.000 3/11520 240.0 0.129 0.251 0.170 0.000 0.000 0.000 3/11520 250.0 0.123 0.241 0.163 0.000 0.000 0.000 3/11520 260.0 0.119 0.231 0.157 0.000 0.000 0.000 3/11520 270.0 0.114 0.223 0.151 0.000 0.000 0.000 3/11520 280.0 0.110 0.215 0.146 0.000 0.000 0.000 3/11520 290.0 0.106 0.207 0.141 0.000 0.000 0.000 3/11520 300.0 0.103 0.201 0.136 0.000 0.000 0.000 3/11520 310.0 0.099 0.194 0.131 0.000 0.000 0.000 3/11520 320.0 0.096 0.188 0.127 0.000 0.000 0.000 3/11520 330.0 0.093 0.182 0.123 0.000 0.000 0.000 3/11520 340.0 0.090 0.177 0.120 0.000 0.000 0.000 3/11520 350.0 0.088 0.172 0.116 0.000 0.000 0.000 3/11520 360.0 0.085 0.167 0.113 0.000 0.000 0.000 3/11520 370.0 0.083 0.163 0.110 0.000 0.000 0.000 3/11520 380.0 0.081 0.158 0.107 0.000 0.000 0.000 3/11520 390.0 0.079 0.154 0.104 0.000 0.000 0.000 3/11520 400.0 0.077 0.150 0.102 0.000 0.000 0.000 3/11520 410.0 0.075 0.147 0.099 0.000 0.000 0.000 3/11520 420.0 0.073 0.143 0.097 0.000 0.000 0.000 3/11520 430.0 0.071 0.140 0.095 0.000 0.000 0.000 3/11520 440.0 0.070 0.137 0.092 0.000 0.000 0.000 3/11520 450.0 0.068 0.134 0.090 0.000 0.000 0.000 3/11520 460.0 0.067 0.131 0.088 0.000 0.000 0.000 3/11520 470.0 0.065 0.128 0.087 0.000 0.000 0.000 3/11520 480.0 0.064 0.125 0.085 0.000 0.000 0.000 3/11520 490.0 0.063 0.123 0.083 0.000 0.000 0.000 3/11520 500.0 0.061 0.120 0.081 0.000 0.000 0.000 3/11520 510.0 0.060 0.118 0.080 0.000 0.000 0.000 3/11520 520.0 0.059 0.116 0.078 0.000 0.000 0.000 3/11520 530.0 0.058 0.113 0.077 0.000 0.000 0.000 3/11520 540.0 0.057 0.111 0.075 0.000 0.000 0.000 3/11520 550.0 0.056 0.109 0.074 0.000 0.000 0.000 3/11520 560.0 0.055 0.107 0.073 0.000 0.000 0.000 3/11520 570.0 0.054 0.105 0.071 0.000 0.000 0.000 3/11520 580.0 0.053 0.104 0.070 0.000 0.000 0.000 3/11520 590.0 0.052 0.102 0.069 0.000 0.000 0.000 3/11520 600.0 0.051 0.100 0.068 0.000 0.000 0.000 3/11520 610.0 0.050 0.099 0.067 0.000 0.000 0.000 3/11520 620.0 0.050 0.097 0.066 0.000 0.000 0.000 3/11520 630.0 0.049 0.095 0.064 0.000 0.000 0.000 3/11520 640.0 0.048 0.094 0.063 0.000 0.000 0.000 3/11520 650.0 0.047 0.092 0.063 0.000 0.000 0.000 3/11520 660.0 0.047 0.091 0.062 0.000 0.000 0.000 3/11520 670.0 0.046 0.090 0.061 0.000 0.000 0.000 3/11520 680.0 0.045 0.088 0.060 0.000 0.000 0.000 3/11520 690.0 0.045 0.087 0.059 0.000 0.000 0.000 3/11520 700.0 0.044 0.086 0.058 0.000 0.000 0.000 3/11520 710.0 0.043 0.085 0.057 0.000 0.000 0.000 3/11520 720.0 0.043 0.083 0.056 0.000 0.000 0.000 3/11520 730.0 0.042 0.082 0.056 0.000 0.000 0.000 3/11520 740.0 0.042 0.081 0.055 0.000 0.000 0.000 3/11520 750.0 0.041 0.080 0.054 0.000 0.000 0.000 3/11520 760.0 0.040 0.079 0.053 0.000 0.000 0.000 3/11520 770.0 0.040 0.078 0.053 0.000 0.000 0.000 3/11520 780.0 0.039 0.077 0.052 0.000 0.000 0.000 3/11520 790.0 0.039 0.076 0.051 0.000 0.000 0.000 3/11520 800.0 0.038 0.075 0.051 0.000 0.000 0.000 3/11520 810.0 0.038 0.074 0.050 0.000 0.000 0.000 3/11520 820.0 0.037 0.073 0.050 0.000 0.000 0.000 3/11520 830.0 0.037 0.072 0.049 0.000 0.000 0.000 3/11520 840.0 0.037 0.072 0.048 0.000 0.000 0.000 3/11520 850.0 0.036 0.071 0.048 0.000 0.000 0.000 3/11520 860.0 0.036 0.070 0.047 0.000 0.000 0.000 3/11520 870.0 0.035 0.069 0.047 0.000 0.000 0.000 3/11520 880.0 0.035 0.068 0.046 0.000 0.000 0.000 3/11520 890.0 0.035 0.068 0.046 0.000 0.000 0.000 3/11520 900.0 0.034 0.067 0.045 0.000 0.000 0.000 3/11520 910.0 0.034 0.066 0.045 0.000 0.000 0.000 3/11520 920.0 0.033 0.065 0.044 0.000 0.000 0.000 3/11520 930.0 0.033 0.065 0.044 0.000 0.000 0.000 3/11520 940.0 0.033 0.064 0.043 0.000 0.000 0.000 3/11520 950.0 0.032 0.063 0.043 0.000 0.000 0.000 3/11520 960.0 0.032 0.063 0.042 0.000 0.000 0.000 3/11520 970.0 0.032 0.062 0.042 0.000 0.000 0.000 3/11520 980.0 0.031 0.061 0.041 0.000 0.000 0.000 3/11520 990.0 0.031 0.061 0.041 0.000 0.000 0.000 3/11520 1000.0 0.031 0.060 0.041 0.000 0.000 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m456.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:05:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|