element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 15:04:36 -645.052023 2.0075 BFGS: 1 15:04:37 -646.323471 0.9209 BFGS: 2 15:04:37 -646.646840 0.4972 BFGS: 3 15:04:37 -646.665509 0.4901 BFGS: 4 15:04:37 -646.723322 0.4526 BFGS: 5 15:04:37 -646.775878 0.4139 BFGS: 6 15:04:37 -646.829156 0.3800 BFGS: 7 15:04:37 -646.882966 0.3497 BFGS: 8 15:04:37 -646.934993 0.3224 BFGS: 9 15:04:37 -646.983584 0.2973 BFGS: 10 15:04:37 -647.028229 0.2746 BFGS: 11 15:04:37 -647.068946 0.2540 BFGS: 12 15:04:37 -647.106281 0.2349 BFGS: 13 15:04:37 -647.140982 0.2173 BFGS: 14 15:04:37 -647.173802 0.2060 BFGS: 15 15:04:37 -647.205391 0.2106 BFGS: 16 15:04:37 -647.236266 0.2154 BFGS: 17 15:04:38 -647.266741 0.2201 BFGS: 18 15:04:38 -647.296999 0.2238 BFGS: 19 15:04:38 -647.327211 0.2260 BFGS: 20 15:04:38 -647.357472 0.2265 BFGS: 21 15:04:38 -647.387784 0.2253 BFGS: 22 15:04:38 -647.418120 0.2223 BFGS: 23 15:04:38 -647.448377 0.2173 BFGS: 24 15:04:38 -647.478463 0.2104 BFGS: 25 15:04:38 -647.508210 0.2017 BFGS: 26 15:04:38 -647.537482 0.1910 BFGS: 27 15:04:38 -647.566151 0.1785 BFGS: 28 15:04:38 -647.594051 0.1643 BFGS: 29 15:04:38 -647.621062 0.1485 BFGS: 30 15:04:38 -647.647241 0.1313 BFGS: 31 15:04:38 -647.672403 0.1138 BFGS: 32 15:04:38 -647.696388 0.1103 BFGS: 33 15:04:38 -647.719368 0.1155 BFGS: 34 15:04:38 -647.742735 0.1183 BFGS: 35 15:04:38 -647.765872 0.1424 BFGS: 36 15:04:38 -647.794438 0.1853 BFGS: 37 15:04:38 -647.848227 0.2490 BFGS: 38 15:04:38 -647.918581 0.2939 BFGS: 39 15:04:38 -648.028158 0.3084 BFGS: 40 15:04:38 -648.148469 0.3006 BFGS: 41 15:04:38 -648.225465 0.2938 BFGS: 42 15:04:38 -648.291111 0.2886 BFGS: 43 15:04:38 -648.353539 0.2833 BFGS: 44 15:04:38 -648.413256 0.2803 BFGS: 45 15:04:39 -648.471406 0.2779 BFGS: 46 15:04:39 -648.529680 0.2754 BFGS: 47 15:04:39 -648.589045 0.2737 BFGS: 48 15:04:39 -648.649688 0.2719 BFGS: 49 15:04:39 -648.711066 0.2701 BFGS: 50 15:04:40 -648.774010 0.2671 BFGS: 51 15:04:40 -648.838295 0.2638 BFGS: 52 15:04:40 -648.903472 0.2602 BFGS: 53 15:04:40 -648.969021 0.2566 BFGS: 54 15:04:40 -649.034902 0.2531 BFGS: 55 15:04:41 -649.100957 0.2495 BFGS: 56 15:04:41 -649.167132 0.2461 BFGS: 57 15:04:41 -649.233715 0.2425 BFGS: 58 15:04:41 -649.300905 0.2388 BFGS: 59 15:04:42 -649.368487 0.2352 BFGS: 60 15:04:42 -649.436328 0.2315 BFGS: 61 15:04:42 -649.504198 0.2280 BFGS: 62 15:04:42 -649.571974 0.2245 BFGS: 63 15:04:43 -649.639477 0.2215 BFGS: 64 15:04:43 -649.706612 0.2185 BFGS: 65 15:04:43 -649.773269 0.2160 BFGS: 66 15:04:43 -649.839593 0.2138 BFGS: 67 15:04:43 -649.905543 0.2118 BFGS: 68 15:04:43 -649.970637 0.2101 BFGS: 69 15:04:44 -650.034910 0.2089 BFGS: 70 15:04:44 -650.112984 0.2061 BFGS: 71 15:04:44 -650.172294 0.2063 BFGS: 72 15:04:44 -650.232910 0.2073 BFGS: 73 15:04:44 -650.292830 0.2073 BFGS: 74 15:04:45 -650.352065 0.2079 BFGS: 75 15:04:45 -650.410326 0.2068 BFGS: 76 15:04:45 -650.467561 0.2057 BFGS: 77 15:04:45 -650.523606 0.2042 BFGS: 78 15:04:45 -650.578506 0.2028 BFGS: 79 15:04:45 -650.632217 0.2011 BFGS: 80 15:04:45 -650.684763 0.1992 BFGS: 81 15:04:45 -650.736066 0.1969 BFGS: 82 15:04:45 -650.786126 0.1942 BFGS: 83 15:04:45 -650.834998 0.1919 BFGS: 84 15:04:45 -650.882983 0.1889 BFGS: 85 15:04:46 -650.929612 0.1848 BFGS: 86 15:04:46 -650.974755 0.1805 BFGS: 87 15:04:46 -651.018334 0.1757 BFGS: 88 15:04:46 -651.060445 0.1714 BFGS: 89 15:04:46 -651.101094 0.1673 BFGS: 90 15:04:46 -651.140210 0.1631 BFGS: 91 15:04:46 -651.177772 0.1585 BFGS: 92 15:04:46 -651.213801 0.1534 BFGS: 93 15:04:46 -651.248283 0.1481 BFGS: 94 15:04:46 -651.281181 0.1424 BFGS: 95 15:04:46 -651.312464 0.1365 BFGS: 96 15:04:46 -651.342119 0.1301 BFGS: 97 15:04:47 -651.370170 0.1237 BFGS: 98 15:04:47 -651.396535 0.1173 BFGS: 99 15:04:47 -651.421254 0.1108 BFGS: 100 15:04:47 -651.444212 0.1045 BFGS: 101 15:04:47 -651.465290 0.0966 BFGS: 102 15:04:47 -651.484439 0.0881 BFGS: 103 15:04:47 -651.501524 0.0787 BFGS: 104 15:04:47 -651.516602 0.0696 BFGS: 105 15:04:47 -651.529753 0.0603 BFGS: 106 15:04:47 -651.541073 0.0517 BFGS: 107 15:04:47 -651.550585 0.0423 BFGS: 108 15:04:47 -651.558563 0.0349 BFGS: 109 15:04:48 -651.565068 0.0277 BFGS: 110 15:04:48 -651.570387 0.0222 BFGS: 111 15:04:48 -651.574677 0.0185 BFGS: 112 15:04:48 -651.577998 0.0145 BFGS: 113 15:04:48 -651.580401 0.0108 BFGS: 114 15:04:48 -651.581742 0.0095 BFGS: 115 15:04:48 -651.581937 0.0070 BFGS: 116 15:04:48 -651.581971 0.0061 BFGS: 117 15:04:48 -651.582039 0.0039 BFGS: 118 15:04:48 -651.582048 0.0023 BFGS: 119 15:04:48 -651.582050 0.0006 BFGS: 120 15:04:48 -651.582050 0.0002 BFGS: 121 15:04:48 -651.582050 0.0001 BFGS: 122 15:04:48 -651.582050 0.0000 BFGS: 123 15:04:48 -651.582050 0.0000 BFGS: 124 15:04:48 -651.582050 0.0000 BFGS: 125 15:04:49 -651.582050 0.0000 BFGS: 126 15:04:49 -651.582050 0.0000 BFGS: 127 15:04:49 -651.582050 0.0000 BFGS: 128 15:04:49 -651.582050 0.0000 BFGS: 129 15:04:49 -651.582050 0.0000 BFGS: 130 15:04:49 -651.582050 0.0000 BFGS: 131 15:04:49 -651.582050 0.0000 BFGS: 132 15:04:49 -651.582050 0.0000 BFGS: 133 15:04:49 -651.582050 0.0000 BFGS: 134 15:04:49 -651.582050 0.0000 BFGS: 135 15:04:49 -651.582050 0.0000 BFGS: 136 15:04:49 -651.582050 0.0000 BFGS: 137 15:04:50 -651.582050 0.0000 BFGS: 138 15:04:50 -651.582050 0.0000 BFGS: 139 15:04:50 -651.582050 0.0000 BFGS: 140 15:04:50 -651.582050 0.0000 Minimization converged after 140 steps. Maximum force component: 8.407661492796512e-09 eV/Angstrom Maximum stress component: 1.1339018986016745e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.48929954 0.79713992 0.09431704] [0.01070046 0.20286008 0.59431704] [0.51070046 0.29713992 0.40568296] [0.98929954 0.70286008 0.90568296] [0.09431704 0.48929954 0.79713992] [0.59431704 0.01070046 0.20286008] [0.40568296 0.51070046 0.29713992] [0.90568296 0.98929954 0.70286008] [0.79713992 0.09431704 0.48929954] [0.20286008 0.59431704 0.01070046] [0.29713992 0.40568296 0.51070046] [0.70286008 0.90568296 0.98929954] [0.51070046 0.20286008 0.90568296] [0.98929954 0.79713992 0.40568296] [0.48929954 0.70286008 0.59431704] [0.01070046 0.29713992 0.09431704] [0.90568296 0.51070046 0.20286008] [0.40568296 0.98929954 0.79713992] [0.59431704 0.48929954 0.70286008] [0.09431704 0.01070046 0.29713992] [0.20286008 0.90568296 0.51070046] [0.79713992 0.40568296 0.98929954] [0.70286008 0.59431704 0.48929954] [0.29713992 0.09431704 0.01070046] [0.71184712 0.65228807 0.06669978] [0.78815288 0.34771193 0.56669978] [0.28815288 0.15228807 0.43330022] [0.21184712 0.84771193 0.93330022] [0.06669978 0.71184712 0.65228807] [0.56669978 0.78815288 0.34771193] [0.43330022 0.28815288 0.15228807] [0.93330022 0.21184712 0.84771193] [0.65228807 0.06669978 0.71184712] [0.34771193 0.56669978 0.78815288] [0.15228807 0.43330022 0.28815288] [0.84771193 0.93330022 0.21184712] [0.28815288 0.34771193 0.93330022] [0.21184712 0.65228807 0.43330022] [0.71184712 0.84771193 0.56669978] [0.78815288 0.15228807 0.06669978] [0.93330022 0.28815288 0.34771193] [0.43330022 0.21184712 0.65228807] [0.56669978 0.71184712 0.84771193] [0.06669978 0.78815288 0.15228807] [0.34771193 0.93330022 0.28815288] [0.65228807 0.43330022 0.21184712] [0.84771193 0.56669978 0.71184712] [0.15228807 0.06669978 0.78815288] [0.61638576 0.76452225 0.99328027] [0.88361424 0.23547775 0.49328027] [0.38361424 0.26452225 0.50671973] [0.11638576 0.73547775 0.00671973] [0.99328027 0.61638576 0.76452225] [0.49328027 0.88361424 0.23547775] [0.50671973 0.38361424 0.26452225] [0.00671973 0.11638576 0.73547775] [0.76452225 0.99328027 0.61638576] [0.23547775 0.49328027 0.88361424] [0.26452225 0.50671973 0.38361424] [0.73547775 0.00671973 0.11638576] [0.38361424 0.23547775 0.00671973] [0.11638576 0.76452225 0.50671973] [0.61638576 0.73547775 0.49328027] [0.88361424 0.26452225 0.99328027] [0.00671973 0.38361424 0.23547775] [0.50671973 0.11638576 0.76452225] [0.49328027 0.61638576 0.73547775] [0.99328027 0.88361424 0.26452225] [0.23547775 0.00671973 0.38361424] [0.76452225 0.50671973 0.11638576] [0.73547775 0.49328027 0.61638576] [0.26452225 0.99328027 0.88361424]] cellpar = Cell([[9.760989882788557, -9.582348520683788e-37, 0.0], [-1.3159165065400462e-36, 9.760989882788557, 0.0], [0.0, 0.0, 9.760989882788557]]) forces = [[ 5.41589156e-10 -2.68093488e-09 -4.33822652e-09] [-5.41589156e-10 2.68093488e-09 -4.33822652e-09] [-5.41589156e-10 -2.68093488e-09 4.33822652e-09] [ 5.41589156e-10 2.68093488e-09 4.33822652e-09] [-4.33822652e-09 5.41589156e-10 -2.68093488e-09] [-4.33822652e-09 -5.41589156e-10 2.68093488e-09] [ 4.33822652e-09 -5.41589156e-10 -2.68093488e-09] [ 4.33822652e-09 5.41589156e-10 2.68093488e-09] [-2.68093488e-09 -4.33822652e-09 5.41589156e-10] [ 2.68093488e-09 -4.33822652e-09 -5.41589156e-10] [-2.68093488e-09 4.33822652e-09 -5.41589156e-10] [ 2.68093488e-09 4.33822652e-09 5.41589156e-10] [-5.41589156e-10 2.68093488e-09 4.33822652e-09] [ 5.41589156e-10 -2.68093488e-09 4.33822652e-09] [ 5.41589156e-10 2.68093488e-09 -4.33822652e-09] [-5.41589156e-10 -2.68093488e-09 -4.33822652e-09] [ 4.33822652e-09 -5.41589156e-10 2.68093488e-09] [ 4.33822652e-09 5.41589156e-10 -2.68093488e-09] [-4.33822652e-09 5.41589156e-10 2.68093488e-09] [-4.33822652e-09 -5.41589156e-10 -2.68093488e-09] [ 2.68093488e-09 4.33822652e-09 -5.41589156e-10] [-2.68093488e-09 4.33822652e-09 5.41589156e-10] [ 2.68093488e-09 -4.33822652e-09 5.41589156e-10] [-2.68093488e-09 -4.33822652e-09 -5.41589156e-10] [-5.43628757e-09 -8.40766149e-09 -8.91714811e-10] [ 5.43628757e-09 8.40766149e-09 -8.91714811e-10] [ 5.43628757e-09 -8.40766149e-09 8.91714811e-10] [-5.43628757e-09 8.40766149e-09 8.91714811e-10] [-8.91714811e-10 -5.43628757e-09 -8.40766149e-09] [-8.91714811e-10 5.43628757e-09 8.40766149e-09] [ 8.91714811e-10 5.43628757e-09 -8.40766149e-09] [ 8.91714811e-10 -5.43628757e-09 8.40766149e-09] [-8.40766149e-09 -8.91714811e-10 -5.43628757e-09] [ 8.40766149e-09 -8.91714811e-10 5.43628757e-09] [-8.40766149e-09 8.91714811e-10 5.43628757e-09] [ 8.40766149e-09 8.91714811e-10 -5.43628757e-09] [ 5.43628757e-09 8.40766149e-09 8.91714811e-10] [-5.43628757e-09 -8.40766149e-09 8.91714811e-10] [-5.43628757e-09 8.40766149e-09 -8.91714811e-10] [ 5.43628757e-09 -8.40766149e-09 -8.91714811e-10] [ 8.91714811e-10 5.43628757e-09 8.40766149e-09] [ 8.91714811e-10 -5.43628757e-09 -8.40766149e-09] [-8.91714811e-10 -5.43628757e-09 8.40766149e-09] [-8.91714811e-10 5.43628757e-09 -8.40766149e-09] [ 8.40766149e-09 8.91714811e-10 5.43628757e-09] [-8.40766149e-09 8.91714811e-10 -5.43628757e-09] [ 8.40766149e-09 -8.91714811e-10 -5.43628757e-09] [-8.40766149e-09 -8.91714811e-10 5.43628757e-09] [ 3.99074305e-09 7.22375014e-09 -4.54784800e-09] [-3.99074305e-09 -7.22375014e-09 -4.54784800e-09] [-3.99074305e-09 7.22375014e-09 4.54784800e-09] [ 3.99074305e-09 -7.22375014e-09 4.54784800e-09] [-4.54784800e-09 3.99074305e-09 7.22375014e-09] [-4.54784800e-09 -3.99074305e-09 -7.22375014e-09] [ 4.54784800e-09 -3.99074305e-09 7.22375014e-09] [ 4.54784800e-09 3.99074305e-09 -7.22375014e-09] [ 7.22375014e-09 -4.54784800e-09 3.99074305e-09] [-7.22375014e-09 -4.54784800e-09 -3.99074305e-09] [ 7.22375014e-09 4.54784800e-09 -3.99074305e-09] [-7.22375014e-09 4.54784800e-09 3.99074305e-09] [-3.99074305e-09 -7.22375014e-09 4.54784800e-09] [ 3.99074305e-09 7.22375014e-09 4.54784800e-09] [ 3.99074305e-09 -7.22375014e-09 -4.54784800e-09] [-3.99074305e-09 7.22375014e-09 -4.54784800e-09] [ 4.54784800e-09 -3.99074305e-09 -7.22375014e-09] [ 4.54784800e-09 3.99074305e-09 7.22375014e-09] [-4.54784800e-09 3.99074305e-09 -7.22375014e-09] [-4.54784800e-09 -3.99074305e-09 7.22375014e-09] [-7.22375014e-09 4.54784800e-09 -3.99074305e-09] [ 7.22375014e-09 4.54784800e-09 3.99074305e-09] [-7.22375014e-09 -4.54784800e-09 3.99074305e-09] [ 7.22375014e-09 -4.54784800e-09 -3.99074305e-09]] stress = [-1.1339019e-10 -1.1339019e-10 -1.1339019e-10 0.0000000e+00 0.0000000e+00 7.3588005e-64] energy per atom = -9.049750692227974 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0