element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 18:40:23 -298.234221 4.5708 BFGS: 1 18:40:23 -303.867526 3.7274 BFGS: 2 18:40:23 -307.032871 2.8099 BFGS: 3 18:40:23 -308.875477 1.7306 BFGS: 4 18:40:23 -309.933734 1.0954 BFGS: 5 18:40:23 -310.548421 1.1472 BFGS: 6 18:40:23 -310.963696 0.9020 BFGS: 7 18:40:23 -311.383691 0.8757 BFGS: 8 18:40:23 -311.732004 0.6745 BFGS: 9 18:40:23 -311.975581 0.5048 BFGS: 10 18:40:23 -312.108378 0.6077 BFGS: 11 18:40:23 -312.235297 0.5496 BFGS: 12 18:40:23 -312.344211 0.3719 BFGS: 13 18:40:23 -312.403232 0.2558 BFGS: 14 18:40:23 -312.430721 0.2090 BFGS: 15 18:40:23 -312.449617 0.1432 BFGS: 16 18:40:23 -312.462804 0.1188 BFGS: 17 18:40:23 -312.468608 0.0957 BFGS: 18 18:40:23 -312.471530 0.0865 BFGS: 19 18:40:23 -312.474259 0.0712 BFGS: 20 18:40:23 -312.477666 0.0670 BFGS: 21 18:40:24 -312.481527 0.0666 BFGS: 22 18:40:24 -312.485170 0.0725 BFGS: 23 18:40:24 -312.488218 0.0824 BFGS: 24 18:40:24 -312.491226 0.0819 BFGS: 25 18:40:24 -312.494969 0.0799 BFGS: 26 18:40:24 -312.499587 0.0794 BFGS: 27 18:40:24 -312.504467 0.1026 BFGS: 28 18:40:24 -312.509072 0.1168 BFGS: 29 18:40:24 -312.513982 0.1238 BFGS: 30 18:40:24 -312.520688 0.1255 BFGS: 31 18:40:24 -312.528669 0.1144 BFGS: 32 18:40:24 -312.536457 0.0876 BFGS: 33 18:40:24 -312.542915 0.0687 BFGS: 34 18:40:24 -312.546008 0.0710 BFGS: 35 18:40:24 -312.549531 0.0732 BFGS: 36 18:40:24 -312.555010 0.1001 BFGS: 37 18:40:24 -312.562201 0.1019 BFGS: 38 18:40:24 -312.568350 0.0930 BFGS: 39 18:40:24 -312.572434 0.0779 BFGS: 40 18:40:24 -312.574896 0.0735 BFGS: 41 18:40:24 -312.578018 0.0766 BFGS: 42 18:40:24 -312.581465 0.0700 BFGS: 43 18:40:24 -312.584116 0.0478 BFGS: 44 18:40:24 -312.585430 0.0329 BFGS: 45 18:40:24 -312.586197 0.0390 BFGS: 46 18:40:24 -312.586857 0.0322 BFGS: 47 18:40:24 -312.587439 0.0353 BFGS: 48 18:40:24 -312.587928 0.0339 BFGS: 49 18:40:24 -312.588570 0.0335 BFGS: 50 18:40:24 -312.589944 0.0495 BFGS: 51 18:40:24 -312.593252 0.0802 BFGS: 52 18:40:24 -312.597434 0.0997 BFGS: 53 18:40:24 -312.602331 0.1111 BFGS: 54 18:40:24 -312.607797 0.1176 BFGS: 55 18:40:24 -312.613680 0.1212 BFGS: 56 18:40:24 -312.619847 0.1223 BFGS: 57 18:40:24 -312.626177 0.1213 BFGS: 58 18:40:24 -312.632554 0.1187 BFGS: 59 18:40:24 -312.638876 0.1148 BFGS: 60 18:40:24 -312.645052 0.1097 BFGS: 61 18:40:24 -312.651006 0.1039 BFGS: 62 18:40:24 -312.656680 0.0973 BFGS: 63 18:40:24 -312.662030 0.0903 BFGS: 64 18:40:24 -312.667028 0.0828 BFGS: 65 18:40:24 -312.671655 0.0752 BFGS: 66 18:40:24 -312.675904 0.0717 BFGS: 67 18:40:24 -312.679774 0.0782 BFGS: 68 18:40:24 -312.683269 0.0847 BFGS: 69 18:40:24 -312.686399 0.0911 BFGS: 70 18:40:24 -312.689179 0.0973 BFGS: 71 18:40:24 -312.691624 0.1034 BFGS: 72 18:40:24 -312.693754 0.1094 BFGS: 73 18:40:24 -312.695593 0.1151 BFGS: 74 18:40:24 -312.697168 0.1207 BFGS: 75 18:40:24 -312.698510 0.1261 BFGS: 76 18:40:24 -312.699656 0.1312 BFGS: 77 18:40:24 -312.700653 0.1361 BFGS: 78 18:40:24 -312.701551 0.1407 BFGS: 79 18:40:24 -312.702410 0.1449 BFGS: 80 18:40:24 -312.703291 0.1488 BFGS: 81 18:40:24 -312.704248 0.1524 BFGS: 82 18:40:24 -312.705319 0.1557 BFGS: 83 18:40:24 -312.706529 0.1587 BFGS: 84 18:40:24 -312.707888 0.1615 BFGS: 85 18:40:24 -312.709398 0.1641 BFGS: 86 18:40:24 -312.711055 0.1666 BFGS: 87 18:40:24 -312.712851 0.1690 BFGS: 88 18:40:24 -312.714777 0.1712 BFGS: 89 18:40:24 -312.716823 0.1734 BFGS: 90 18:40:24 -312.718981 0.1755 BFGS: 91 18:40:24 -312.721241 0.1775 BFGS: 92 18:40:24 -312.723594 0.1795 BFGS: 93 18:40:24 -312.726033 0.1815 BFGS: 94 18:40:24 -312.728548 0.1834 BFGS: 95 18:40:24 -312.731130 0.1853 BFGS: 96 18:40:24 -312.733763 0.1872 BFGS: 97 18:40:24 -312.736317 0.1897 BFGS: 98 18:40:24 -312.739657 0.1902 BFGS: 99 18:40:24 -312.742828 0.1918 BFGS: 100 18:40:24 -312.749103 0.1830 BFGS: 101 18:40:24 -312.753501 0.1819 BFGS: 102 18:40:24 -312.757634 0.1831 BFGS: 103 18:40:24 -312.762546 0.1818 BFGS: 104 18:40:24 -312.770131 0.1733 BFGS: 105 18:40:24 -312.775413 0.1728 BFGS: 106 18:40:24 -312.780934 0.1725 BFGS: 107 18:40:24 -312.786729 0.1721 BFGS: 108 18:40:24 -312.792786 0.1717 BFGS: 109 18:40:24 -312.799089 0.1712 BFGS: 110 18:40:24 -312.805625 0.1706 BFGS: 111 18:40:24 -312.812383 0.1700 BFGS: 112 18:40:24 -312.819350 0.1694 BFGS: 113 18:40:24 -312.826516 0.1686 BFGS: 114 18:40:24 -312.833871 0.1679 BFGS: 115 18:40:24 -312.841406 0.1671 BFGS: 116 18:40:24 -312.849110 0.1662 BFGS: 117 18:40:24 -312.856975 0.1653 BFGS: 118 18:40:24 -312.864993 0.1644 BFGS: 119 18:40:24 -312.873154 0.1635 BFGS: 120 18:40:24 -312.881451 0.1625 BFGS: 121 18:40:24 -312.889877 0.1614 BFGS: 122 18:40:24 -312.898422 0.1604 BFGS: 123 18:40:24 -312.907079 0.1593 BFGS: 124 18:40:24 -312.915841 0.1582 BFGS: 125 18:40:24 -312.924699 0.1570 BFGS: 126 18:40:24 -312.933647 0.1558 BFGS: 127 18:40:24 -312.942677 0.1546 BFGS: 128 18:40:24 -312.951780 0.1534 BFGS: 129 18:40:24 -312.960950 0.1521 BFGS: 130 18:40:24 -312.970178 0.1508 BFGS: 131 18:40:24 -312.979458 0.1495 BFGS: 132 18:40:25 -312.988782 0.1482 BFGS: 133 18:40:25 -312.998145 0.1467 BFGS: 134 18:40:25 -313.007541 0.1452 BFGS: 135 18:40:25 -313.016977 0.1435 BFGS: 136 18:40:25 -313.026586 0.1405 BFGS: 137 18:40:25 -313.035641 0.1419 BFGS: 138 18:40:25 -313.044890 0.1411 BFGS: 139 18:40:25 -313.054132 0.1403 BFGS: 140 18:40:25 -313.063340 0.1395 BFGS: 141 18:40:25 -313.072592 0.1387 BFGS: 142 18:40:25 -313.081878 0.1379 BFGS: 143 18:40:25 -313.091288 0.1368 BFGS: 144 18:40:25 -313.100758 0.1356 BFGS: 145 18:40:25 -313.110414 0.1340 BFGS: 146 18:40:25 -313.120082 0.1321 BFGS: 147 18:40:25 -313.130017 0.1299 BFGS: 148 18:40:25 -313.139779 0.1271 BFGS: 149 18:40:25 -313.149977 0.1242 BFGS: 150 18:40:25 -313.159644 0.1206 BFGS: 151 18:40:25 -313.169492 0.1171 BFGS: 152 18:40:25 -313.179067 0.1125 BFGS: 153 18:40:25 -313.188008 0.1084 BFGS: 154 18:40:25 -313.196872 0.1034 BFGS: 155 18:40:25 -313.204877 0.0987 BFGS: 156 18:40:25 -313.212597 0.0935 BFGS: 157 18:40:25 -313.219638 0.0885 BFGS: 158 18:40:25 -313.226338 0.0831 BFGS: 159 18:40:25 -313.232417 0.0779 BFGS: 160 18:40:25 -313.238167 0.0724 BFGS: 161 18:40:25 -313.243291 0.0670 BFGS: 162 18:40:25 -313.248123 0.0614 BFGS: 163 18:40:25 -313.252338 0.0559 BFGS: 164 18:40:25 -313.256219 0.0502 BFGS: 165 18:40:25 -313.259596 0.0445 BFGS: 166 18:40:25 -313.262517 0.0389 BFGS: 167 18:40:25 -313.265054 0.0329 BFGS: 168 18:40:25 -313.267052 0.0274 BFGS: 169 18:40:25 -313.268747 0.0210 BFGS: 170 18:40:25 -313.269883 0.0158 BFGS: 171 18:40:25 -313.270693 0.0092 BFGS: 172 18:40:25 -313.271036 0.0047 BFGS: 173 18:40:25 -313.271081 0.0126 BFGS: 174 18:40:25 -313.271101 0.0074 BFGS: 175 18:40:25 -313.271142 0.0058 BFGS: 176 18:40:25 -313.271372 0.0143 BFGS: 177 18:40:25 -313.271646 0.0232 BFGS: 178 18:40:25 -313.271908 0.0233 BFGS: 179 18:40:25 -313.272075 0.0113 BFGS: 180 18:40:25 -313.272141 0.0096 BFGS: 181 18:40:25 -313.272168 0.0073 BFGS: 182 18:40:25 -313.272193 0.0057 BFGS: 183 18:40:25 -313.272201 0.0021 BFGS: 184 18:40:25 -313.272203 0.0008 BFGS: 185 18:40:25 -313.272203 0.0006 BFGS: 186 18:40:25 -313.272203 0.0003 BFGS: 187 18:40:25 -313.272203 0.0001 BFGS: 188 18:40:25 -313.272203 0.0001 BFGS: 189 18:40:25 -313.272203 0.0000 BFGS: 190 18:40:25 -313.272203 0.0000 BFGS: 191 18:40:25 -313.272203 0.0000 BFGS: 192 18:40:25 -313.272203 0.0000 BFGS: 193 18:40:25 -313.272203 0.0000 BFGS: 194 18:40:25 -313.272203 0.0000 BFGS: 195 18:40:25 -313.272203 0.0000 BFGS: 196 18:40:25 -313.272203 0.0000 BFGS: 197 18:40:25 -313.272203 0.0000 Minimization converged after 197 steps. Maximum force component: 2.488411157686166e-09 eV/Angstrom Maximum stress component: 1.0531778528636967e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.71674709e-01 7.28325291e-01 7.60797592e-02] [7.28325291e-01 2.71674709e-01 7.60797592e-02] [7.28325291e-01 7.28325291e-01 9.23920241e-01] [2.71674709e-01 2.71674709e-01 9.23920241e-01] [2.28325291e-01 2.28325291e-01 4.23920241e-01] [7.71674709e-01 7.71674709e-01 4.23920241e-01] [7.71674709e-01 2.28325291e-01 5.76079759e-01] [2.28325291e-01 7.71674709e-01 5.76079759e-01] [7.82224890e-01 8.36989390e-02 1.88838388e-01] [2.17775110e-01 9.16301061e-01 1.88838388e-01] [8.36989390e-02 2.17775110e-01 8.11161612e-01] [9.16301061e-01 7.82224890e-01 8.11161612e-01] [7.17775110e-01 5.83698939e-01 3.11161612e-01] [2.82224890e-01 4.16301061e-01 3.11161612e-01] [4.16301061e-01 7.17775110e-01 6.88838388e-01] [5.83698939e-01 2.82224890e-01 6.88838388e-01] [7.82224890e-01 9.16301061e-01 8.11161612e-01] [2.17775110e-01 8.36989389e-02 8.11161612e-01] [9.16301061e-01 2.17775110e-01 1.88838388e-01] [8.36989389e-02 7.82224890e-01 1.88838388e-01] [7.17775110e-01 4.16301061e-01 6.88838388e-01] [2.82224890e-01 5.83698939e-01 6.88838388e-01] [5.83698939e-01 7.17775110e-01 3.11161612e-01] [4.16301061e-01 2.82224890e-01 3.11161612e-01] [9.19111279e-01 8.08887211e-02 8.81443560e-01] [8.08887211e-02 9.19111279e-01 8.81443560e-01] [8.08887211e-02 8.08887211e-02 1.18556440e-01] [9.19111279e-01 9.19111279e-01 1.18556440e-01] [5.80888721e-01 5.80888721e-01 6.18556440e-01] [4.19111279e-01 4.19111279e-01 6.18556440e-01] [4.19111279e-01 5.80888721e-01 3.81443560e-01] [5.80888721e-01 4.19111279e-01 3.81443560e-01] [2.97040700e-01 7.02959300e-01 7.72444021e-01] [7.02959300e-01 2.97040700e-01 7.72444021e-01] [7.02959300e-01 7.02959300e-01 2.27555979e-01] [2.97040700e-01 2.97040700e-01 2.27555979e-01] [2.02959300e-01 2.02959300e-01 7.27555979e-01] [7.97040700e-01 7.97040700e-01 7.27555979e-01] [7.97040700e-01 2.02959300e-01 2.72444021e-01] [2.02959300e-01 7.97040700e-01 2.72444021e-01] [6.62932375e-01 5.00000000e-01 5.00000000e-01] [3.37067625e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.37067625e-01 5.00000000e-01] [5.00000000e-01 6.62932375e-01 5.00000000e-01] [8.37067625e-01 2.90924694e-11 1.00000000e+00] [1.62932375e-01 1.00000000e+00 1.00000000e+00] [1.00000000e+00 8.37067625e-01 5.93347593e-12] [2.90924425e-11 1.62932375e-01 5.93347593e-12]] cellpar = Cell([[13.280856911470767, -1.76180024287596e-36, 1.1503462709942443e-37], [1.6080392544823426e-35, 13.280856911470767, 1.2182934380639642e-17], [-3.858220728769529e-37, 6.353706610050837e-18, 5.139628152225786]]) forces = [[ 5.82535955e-11 -1.67399549e-10 1.37999021e-10] [-5.82535955e-11 1.67399549e-10 1.37999021e-10] [-1.67399549e-10 -5.82535955e-11 -1.37999021e-10] [ 1.67399549e-10 5.82535955e-11 -1.37999021e-10] [-5.82535955e-11 -1.67399549e-10 -1.37999021e-10] [ 5.82535955e-11 1.67399549e-10 -1.37999021e-10] [ 1.67399549e-10 -5.82535955e-11 1.37999021e-10] [-1.67399549e-10 5.82535955e-11 1.37999021e-10] [-1.11844856e-09 -3.12998269e-10 -5.54409555e-10] [ 1.11844856e-09 3.12998269e-10 -5.54409555e-10] [-3.12998269e-10 1.11844856e-09 5.54409555e-10] [ 3.12998269e-10 -1.11844856e-09 5.54409555e-10] [ 1.11844856e-09 -3.12998269e-10 5.54409555e-10] [-1.11844856e-09 3.12998269e-10 5.54409555e-10] [ 3.12998269e-10 1.11844856e-09 -5.54409555e-10] [-3.12998269e-10 -1.11844856e-09 -5.54409555e-10] [ 6.50148697e-10 -1.01824528e-09 1.74221685e-09] [-6.50148697e-10 1.01824528e-09 1.74221685e-09] [-1.01824528e-09 -6.50148697e-10 -1.74221685e-09] [ 1.01824528e-09 6.50148697e-10 -1.74221685e-09] [-6.50148697e-10 -1.01824528e-09 -1.74221685e-09] [ 6.50148697e-10 1.01824528e-09 -1.74221685e-09] [ 1.01824528e-09 -6.50148697e-10 1.74221685e-09] [-1.01824528e-09 6.50148697e-10 1.74221685e-09] [ 1.89260771e-09 2.48841116e-09 -5.34436016e-10] [-1.89260771e-09 -2.48841116e-09 -5.34436016e-10] [ 2.48841116e-09 -1.89260771e-09 5.34436016e-10] [-2.48841116e-09 1.89260771e-09 5.34436016e-10] [-1.89260771e-09 2.48841116e-09 5.34436016e-10] [ 1.89260771e-09 -2.48841116e-09 5.34436016e-10] [-2.48841116e-09 -1.89260771e-09 -5.34436016e-10] [ 2.48841116e-09 1.89260771e-09 -5.34436016e-10] [ 8.53530163e-11 -6.82775045e-10 1.15718636e-09] [-8.53530163e-11 6.82775045e-10 1.15718636e-09] [-6.82775045e-10 -8.53530163e-11 -1.15718636e-09] [ 6.82775045e-10 8.53530163e-11 -1.15718636e-09] [-8.53530163e-11 -6.82775045e-10 -1.15718636e-09] [ 8.53530163e-11 6.82775045e-10 -1.15718636e-09] [ 6.82775045e-10 -8.53530163e-11 1.15718636e-09] [-6.82775045e-10 8.53530163e-11 1.15718636e-09] [ 2.46170114e-10 -4.93767473e-10 -1.49312952e-09] [-2.46170114e-10 4.93767473e-10 -1.49312952e-09] [-4.93767473e-10 -2.46170114e-10 1.49312952e-09] [ 4.93767473e-10 2.46170114e-10 1.49312952e-09] [-2.46170114e-10 -4.93767473e-10 1.49312952e-09] [ 2.46170114e-10 4.93767473e-10 1.49312952e-09] [ 4.93767473e-10 -2.46170114e-10 -1.49312952e-09] [-4.93767473e-10 2.46170114e-10 -1.49312952e-09]] stress = [-1.05317785e-11 -1.05317785e-11 -7.23658816e-13 1.34910748e-29 -7.82464704e-49 1.55478133e-63] energy per atom = -6.526504232408185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_114_4e_2e, while relaxed is A2B_tI48_121_2ij_fi. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.