element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/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: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 19:31:13 -352.159791 0.3082 BFGS: 1 19:31:13 -352.189391 0.2876 BFGS: 2 19:31:13 -352.220764 0.2840 BFGS: 3 19:31:13 -352.247890 0.2371 BFGS: 4 19:31:13 -352.255174 0.2127 BFGS: 5 19:31:13 -352.266946 0.1975 BFGS: 6 19:31:13 -352.295593 0.2458 BFGS: 7 19:31:13 -352.325870 0.3417 BFGS: 8 19:31:13 -352.358814 0.4082 BFGS: 9 19:31:13 -352.393764 0.4569 BFGS: 10 19:31:13 -352.430120 0.4935 BFGS: 11 19:31:13 -352.467437 0.5201 BFGS: 12 19:31:13 -352.505319 0.5378 BFGS: 13 19:31:13 -352.543383 0.5464 BFGS: 14 19:31:13 -352.581229 0.5459 BFGS: 15 19:31:13 -352.618464 0.5361 BFGS: 16 19:31:13 -352.654736 0.5176 BFGS: 17 19:31:13 -352.689790 0.4911 BFGS: 18 19:31:13 -352.723513 0.4579 BFGS: 19 19:31:13 -352.755955 0.4191 BFGS: 20 19:31:13 -352.787317 0.4295 BFGS: 21 19:31:13 -352.817920 0.4649 BFGS: 22 19:31:13 -352.848147 0.4978 BFGS: 23 19:31:13 -352.878376 0.5274 BFGS: 24 19:31:13 -352.908925 0.5532 BFGS: 25 19:31:13 -352.940016 0.5749 BFGS: 26 19:31:13 -352.971757 0.5925 BFGS: 27 19:31:14 -353.004153 0.6059 BFGS: 28 19:31:14 -353.037121 0.6153 BFGS: 29 19:31:14 -353.070518 0.6210 BFGS: 30 19:31:14 -353.104720 0.6357 BFGS: 31 19:31:14 -353.137744 0.6427 BFGS: 32 19:31:14 -353.171192 0.6326 BFGS: 33 19:31:14 -353.203579 0.6487 BFGS: 34 19:31:14 -353.237753 0.6086 BFGS: 35 19:31:14 -353.270149 0.6196 BFGS: 36 19:31:14 -353.304176 0.5991 BFGS: 37 19:31:14 -353.338382 0.5867 BFGS: 38 19:31:14 -353.372996 0.5686 BFGS: 39 19:31:14 -353.407411 0.5517 BFGS: 40 19:31:14 -353.441462 0.5344 BFGS: 41 19:31:14 -353.474953 0.5182 BFGS: 42 19:31:14 -353.507838 0.5029 BFGS: 43 19:31:14 -353.540093 0.4888 BFGS: 44 19:31:14 -353.571725 0.4760 BFGS: 45 19:31:14 -353.602730 0.4644 BFGS: 46 19:31:14 -353.633091 0.4540 BFGS: 47 19:31:14 -353.662752 0.4448 BFGS: 48 19:31:14 -353.691619 0.4368 BFGS: 49 19:31:14 -353.719535 0.4300 BFGS: 50 19:31:14 -353.746276 0.4243 BFGS: 51 19:31:14 -353.771548 0.4195 BFGS: 52 19:31:14 -353.795024 0.4154 BFGS: 53 19:31:15 -353.816480 0.4110 BFGS: 54 19:31:15 -353.836057 0.4052 BFGS: 55 19:31:15 -353.854331 0.3974 BFGS: 56 19:31:15 -353.871691 0.3892 BFGS: 57 19:31:15 -353.888192 0.3810 BFGS: 58 19:31:15 -353.903854 0.3731 BFGS: 59 19:31:15 -353.918746 0.3656 BFGS: 60 19:31:15 -353.932958 0.3585 BFGS: 61 19:31:15 -353.946599 0.3519 BFGS: 62 19:31:15 -353.963613 0.3455 BFGS: 63 19:31:15 -353.976478 0.3394 BFGS: 64 19:31:15 -353.989033 0.3346 BFGS: 65 19:31:15 -354.001388 0.3292 BFGS: 66 19:31:15 -354.013568 0.3255 BFGS: 67 19:31:15 -354.025686 0.3209 BFGS: 68 19:31:15 -354.037738 0.3184 BFGS: 69 19:31:15 -354.049861 0.3142 BFGS: 70 19:31:15 -354.062009 0.3131 BFGS: 71 19:31:15 -354.074371 0.3091 BFGS: 72 19:31:15 -354.086829 0.3099 BFGS: 73 19:31:15 -354.099675 0.3054 BFGS: 74 19:31:15 -354.112661 0.3085 BFGS: 75 19:31:15 -354.126242 0.3032 BFGS: 76 19:31:16 -354.139988 0.3084 BFGS: 77 19:31:16 -354.154533 0.3031 BFGS: 78 19:31:16 -354.169329 0.3090 BFGS: 79 19:31:16 -354.185057 0.3053 BFGS: 80 19:31:16 -354.201223 0.3103 BFGS: 81 19:31:16 -354.218379 0.3090 BFGS: 82 19:31:16 -354.236170 0.3129 BFGS: 83 19:31:16 -354.254964 0.3133 BFGS: 84 19:31:16 -354.274529 0.3167 BFGS: 85 19:31:16 -354.295079 0.3182 BFGS: 86 19:31:16 -354.316458 0.3213 BFGS: 87 19:31:16 -354.338764 0.3234 BFGS: 88 19:31:16 -354.361878 0.3262 BFGS: 89 19:31:16 -354.385815 0.3309 BFGS: 90 19:31:16 -354.406570 0.3340 BFGS: 91 19:31:16 -354.431665 0.3370 BFGS: 92 19:31:16 -354.457372 0.3389 BFGS: 93 19:31:16 -354.483570 0.3395 BFGS: 94 19:31:16 -354.510156 0.3392 BFGS: 95 19:31:17 -354.537004 0.3404 BFGS: 96 19:31:17 -354.563997 0.3413 BFGS: 97 19:31:17 -354.591005 0.3417 BFGS: 98 19:31:17 -354.617905 0.3416 BFGS: 99 19:31:17 -354.644574 0.3411 BFGS: 100 19:31:17 -354.670892 0.3400 BFGS: 101 19:31:17 -354.696744 0.3384 BFGS: 102 19:31:17 -354.722023 0.3361 BFGS: 103 19:31:17 -354.746625 0.3333 BFGS: 104 19:31:17 -354.770460 0.3299 BFGS: 105 19:31:17 -354.793442 0.3259 BFGS: 106 19:31:17 -354.815495 0.3213 BFGS: 107 19:31:17 -354.836552 0.3160 BFGS: 108 19:31:17 -354.856556 0.3102 BFGS: 109 19:31:17 -354.875455 0.3037 BFGS: 110 19:31:17 -354.893209 0.2966 BFGS: 111 19:31:17 -354.909785 0.2890 BFGS: 112 19:31:17 -354.925157 0.2808 BFGS: 113 19:31:17 -354.939309 0.2721 BFGS: 114 19:31:17 -354.952232 0.2628 BFGS: 115 19:31:17 -354.963929 0.2530 BFGS: 116 19:31:17 -354.974413 0.2427 BFGS: 117 19:31:18 -354.983707 0.2319 BFGS: 118 19:31:18 -354.991853 0.2207 BFGS: 119 19:31:18 -354.999966 0.1929 BFGS: 120 19:31:18 -355.008274 0.1819 BFGS: 121 19:31:18 -355.015290 0.1701 BFGS: 122 19:31:18 -355.021409 0.1563 BFGS: 123 19:31:18 -355.026631 0.1412 BFGS: 124 19:31:18 -355.031680 0.1387 BFGS: 125 19:31:18 -355.036128 0.1230 BFGS: 126 19:31:18 -355.040462 0.1295 BFGS: 127 19:31:18 -355.043712 0.1414 BFGS: 128 19:31:18 -355.050516 0.1655 BFGS: 129 19:31:18 -355.054151 0.1749 BFGS: 130 19:31:18 -355.055653 0.1742 BFGS: 131 19:31:18 -355.056202 0.1718 BFGS: 132 19:31:18 -355.056856 0.1694 BFGS: 133 19:31:18 -355.058302 0.1692 BFGS: 134 19:31:18 -355.060816 0.1727 BFGS: 135 19:31:18 -355.063717 0.1812 BFGS: 136 19:31:18 -355.066180 0.1884 BFGS: 137 19:31:19 -355.068316 0.1938 BFGS: 138 19:31:19 -355.070620 0.1962 BFGS: 139 19:31:19 -355.073051 0.1965 BFGS: 140 19:31:19 -355.074716 0.1922 BFGS: 141 19:31:19 -355.075288 0.1879 BFGS: 142 19:31:19 -355.075498 0.1838 BFGS: 143 19:31:19 -355.075835 0.1821 BFGS: 144 19:31:19 -355.076730 0.2129 BFGS: 145 19:31:19 -354.992493 0.7192 BFGS: 146 19:31:19 -355.085141 0.1930 BFGS: 147 19:31:19 -355.090044 0.2060 BFGS: 148 19:31:19 -355.098664 0.2261 BFGS: 149 19:31:19 -355.109616 0.2441 BFGS: 150 19:31:19 -355.119907 0.2175 BFGS: 151 19:31:19 -355.126117 0.1801 BFGS: 152 19:31:19 -355.126713 0.1607 BFGS: 153 19:31:19 -355.126687 0.1416 BFGS: 154 19:31:19 -355.126830 0.1383 BFGS: 155 19:31:19 -355.127346 0.1327 BFGS: 156 19:31:19 -355.127635 0.1363 BFGS: 157 19:31:19 -355.127913 0.1421 BFGS: 158 19:31:20 -355.127996 0.1438 BFGS: 159 19:31:20 -355.128144 0.1465 BFGS: 160 19:31:20 -355.128252 0.1480 BFGS: 161 19:31:20 -355.128588 0.1514 BFGS: 162 19:31:20 -355.129177 0.1554 BFGS: 163 19:31:20 -355.130516 0.1611 BFGS: 164 19:31:20 -355.133133 0.1662 BFGS: 165 19:31:20 -355.137180 0.1661 BFGS: 166 19:31:20 -355.143855 0.1540 BFGS: 167 19:31:20 -355.148406 0.1545 BFGS: 168 19:31:20 -355.149569 0.1502 BFGS: 169 19:31:20 -355.149644 0.1385 BFGS: 170 19:31:20 -355.149674 0.1349 BFGS: 171 19:31:20 -355.149697 0.1291 BFGS: 172 19:31:20 -355.149729 0.1275 BFGS: 173 19:31:20 -355.149941 0.1457 BFGS: 174 19:31:20 -355.150341 0.1701 BFGS: 175 19:31:20 -355.151290 0.2020 BFGS: 176 19:31:20 -355.152734 0.2148 BFGS: 177 19:31:20 -355.154104 0.1801 BFGS: 178 19:31:20 -355.154691 0.1354 BFGS: 179 19:31:21 -355.154833 0.1397 BFGS: 180 19:31:21 -355.154862 0.1397 BFGS: 181 19:31:21 -355.154877 0.1396 BFGS: 182 19:31:21 -355.154918 0.1393 BFGS: 183 19:31:21 -355.154989 0.1389 BFGS: 184 19:31:21 -355.155145 0.1381 BFGS: 185 19:31:21 -355.155482 0.1371 BFGS: 186 19:31:21 -355.156267 0.1358 BFGS: 187 19:31:21 -355.158138 0.1378 BFGS: 188 19:31:21 -355.161877 0.1447 BFGS: 189 19:31:21 -355.167045 0.1499 BFGS: 190 19:31:21 -355.173722 0.1533 BFGS: 191 19:31:21 -355.181776 0.1551 BFGS: 192 19:31:21 -355.191029 0.1552 BFGS: 193 19:31:21 -355.201302 0.1539 BFGS: 194 19:31:21 -355.212411 0.1513 BFGS: 195 19:31:21 -355.224165 0.1473 BFGS: 196 19:31:21 -355.236362 0.1421 BFGS: 197 19:31:21 -355.248783 0.1358 BFGS: 198 19:31:21 -355.261203 0.1283 BFGS: 199 19:31:21 -355.273388 0.1199 BFGS: 200 19:31:22 -355.285108 0.1105 BFGS: 201 19:31:22 -355.296279 0.1039 BFGS: 202 19:31:22 -355.306779 0.0972 BFGS: 203 19:31:22 -355.316805 0.0902 BFGS: 204 19:31:22 -355.325820 0.0834 BFGS: 205 19:31:22 -355.333370 0.0773 BFGS: 206 19:31:22 -355.339473 0.0723 BFGS: 207 19:31:22 -355.344144 0.0685 BFGS: 208 19:31:22 -355.347404 0.0660 BFGS: 209 19:31:22 -355.349280 0.0647 BFGS: 210 19:31:22 -355.349846 0.0640 BFGS: 211 19:31:22 -355.349937 0.0630 BFGS: 212 19:31:22 -355.350191 0.0581 BFGS: 213 19:31:22 -355.350486 0.0525 BFGS: 214 19:31:22 -355.351360 0.0343 BFGS: 215 19:31:22 -355.352240 0.0195 BFGS: 216 19:31:22 -355.352836 0.0110 BFGS: 217 19:31:22 -355.353033 0.0040 BFGS: 218 19:31:22 -355.353086 0.0011 BFGS: 219 19:31:22 -355.353100 0.0005 BFGS: 220 19:31:22 -355.353103 0.0007 BFGS: 221 19:31:22 -355.353103 0.0001 BFGS: 222 19:31:22 -355.353103 0.0001 BFGS: 223 19:31:23 -355.353103 0.0000 BFGS: 224 19:31:23 -355.353103 0.0000 BFGS: 225 19:31:23 -355.353103 0.0000 BFGS: 226 19:31:23 -355.353103 0.0000 Minimization converged after 226 steps. Maximum force component: 7.013689685601397e-09 eV/Angstrom Maximum stress component: 1.2000870654690062e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.36894118 0.94700106 0.38065925] [0.05299894 0.42194013 0.38065925] [0.57805987 0.63105882 0.38065925] [0.03560785 0.28033439 0.71399258] [0.71966561 0.75527346 0.71399258] [0.24472654 0.96439215 0.71399258] [0.70227452 0.61366772 0.04732591] [0.38633228 0.08860679 0.04732591] [0.91139321 0.29772548 0.04732591] [0.63105882 0.05299894 0.61934075] [0.94700106 0.57805987 0.61934075] [0.42194013 0.36894118 0.61934075] [0.29772548 0.38633228 0.95267409] [0.61366772 0.91139321 0.95267409] [0.08860679 0.70227452 0.95267409] [0.96439215 0.71966561 0.28600742] [0.28033439 0.24472654 0.28600742] [0.75527346 0.03560785 0.28600742] [0.59198517 0.11746325 0.2361219 ] [0.88253675 0.47452192 0.2361219 ] [0.52547808 0.40801483 0.2361219 ] [0.25865184 0.45079659 0.56945524] [0.54920341 0.80785525 0.56945524] [0.19214475 0.74134816 0.56945524] [0.92531851 0.78412992 0.90278857] [0.21587008 0.14118859 0.90278857] [0.85881141 0.07468149 0.90278857] [0.40801483 0.88253675 0.7638781 ] [0.11746325 0.52547808 0.7638781 ] [0.47452192 0.59198517 0.7638781 ] [0.07468149 0.21587008 0.09721143] [0.78412992 0.85881141 0.09721143] [0.14118859 0.92531851 0.09721143] [0.74134816 0.54920341 0.43054476] [0.45079659 0.19214475 0.43054476] [0.80785525 0.25865184 0.43054476] [0.44781161 0.0857773 0.27360698] [0.9142227 0.36203431 0.27360698] [0.63796569 0.55218839 0.27360698] [0.11447828 0.41911063 0.60694032] [0.58088937 0.69536764 0.60694032] [0.30463236 0.88552172 0.60694032] [0.78114494 0.75244397 0.94027365] [0.24755603 0.02870098 0.94027365] [0.97129902 0.21885506 0.94027365] [0.55218839 0.9142227 0.72639302] [0.0857773 0.63796569 0.72639302] [0.36203431 0.44781161 0.72639302] [0.21885506 0.24755603 0.05972635] [0.75244397 0.97129902 0.05972635] [0.02870098 0.78114494 0.05972635] [0.88552172 0.58088937 0.39305968] [0.41911063 0.30463236 0.39305968] [0.69536764 0.11447828 0.39305968]] cellpar = Cell([[12.153913586270496, -1.67694496623267e-07, -2.649359784779592e-17], [-6.076956647907558, 10.525598004958319, -1.814125618044008e-17], [-1.6086131266153184e-17, 5.49101874414715e-16, 6.272722997929907]]) forces = [[-2.40788801e-09 -1.95761703e-09 6.08584005e-09] [ 2.89929009e-09 -1.10648367e-09 6.08584005e-09] [-4.91402079e-10 3.06410070e-09 6.08584005e-09] [-2.40788801e-09 -1.95761703e-09 6.08584005e-09] [ 2.89929009e-09 -1.10648367e-09 6.08584005e-09] [-4.91402079e-10 3.06410070e-09 6.08584005e-09] [-2.40788801e-09 -1.95761703e-09 6.08584005e-09] [ 2.89929009e-09 -1.10648367e-09 6.08584005e-09] [-4.91402079e-10 3.06410070e-09 6.08584005e-09] [ 2.40788801e-09 1.95761703e-09 -6.08584005e-09] [-2.89929009e-09 1.10648367e-09 -6.08584005e-09] [ 4.91402079e-10 -3.06410070e-09 -6.08584005e-09] [ 2.40788801e-09 1.95761703e-09 -6.08584005e-09] [-2.89929009e-09 1.10648367e-09 -6.08584005e-09] [ 4.91402079e-10 -3.06410070e-09 -6.08584005e-09] [ 2.40788801e-09 1.95761703e-09 -6.08584005e-09] [-2.89929009e-09 1.10648367e-09 -6.08584005e-09] [ 4.91402079e-10 -3.06410070e-09 -6.08584005e-09] [-7.49537686e-10 1.19507996e-09 -6.13093159e-09] [-6.60200759e-10 -1.24665866e-09 -6.13093159e-09] [ 1.40973845e-09 5.15786988e-11 -6.13093159e-09] [-7.49537686e-10 1.19507996e-09 -6.13093159e-09] [-6.60200759e-10 -1.24665866e-09 -6.13093159e-09] [ 1.40973845e-09 5.15786988e-11 -6.13093159e-09] [-7.49537686e-10 1.19507996e-09 -6.13093159e-09] [-6.60200759e-10 -1.24665866e-09 -6.13093159e-09] [ 1.40973845e-09 5.15786988e-11 -6.13093159e-09] [ 7.49537686e-10 -1.19507996e-09 6.13093159e-09] [ 6.60200759e-10 1.24665866e-09 6.13093159e-09] [-1.40973845e-09 -5.15786988e-11 6.13093159e-09] [ 7.49537686e-10 -1.19507996e-09 6.13093159e-09] [ 6.60200759e-10 1.24665866e-09 6.13093159e-09] [-1.40973845e-09 -5.15786988e-11 6.13093159e-09] [ 7.49537686e-10 -1.19507996e-09 6.13093159e-09] [ 6.60200759e-10 1.24665866e-09 6.13093159e-09] [-1.40973845e-09 -5.15786988e-11 6.13093159e-09] [ 1.69277561e-10 -3.81862955e-10 -7.01368969e-09] [ 2.46064239e-10 3.37530145e-10 -7.01368969e-09] [-4.15341800e-10 4.43328097e-11 -7.01368969e-09] [ 1.69277561e-10 -3.81862955e-10 -7.01368969e-09] [ 2.46064239e-10 3.37530145e-10 -7.01368969e-09] [-4.15341800e-10 4.43328097e-11 -7.01368969e-09] [ 1.69277561e-10 -3.81862955e-10 -7.01368969e-09] [ 2.46064239e-10 3.37530145e-10 -7.01368969e-09] [-4.15341800e-10 4.43328097e-11 -7.01368969e-09] [-1.69277561e-10 3.81862955e-10 7.01368969e-09] [-2.46064239e-10 -3.37530145e-10 7.01368969e-09] [ 4.15341800e-10 -4.43328097e-11 7.01368969e-09] [-1.69277561e-10 3.81862955e-10 7.01368969e-09] [-2.46064239e-10 -3.37530145e-10 7.01368969e-09] [ 4.15341800e-10 -4.43328097e-11 7.01368969e-09] [-1.69277561e-10 3.81862955e-10 7.01368969e-09] [-2.46064239e-10 -3.37530145e-10 7.01368969e-09] [ 4.15341800e-10 -4.43328097e-11 7.01368969e-09]] stress = [-7.11598367e-11 -7.11598367e-11 1.20008707e-10 1.05194547e-26 1.44133269e-27 4.99355732e-27] energy per atom = -6.484606403128242 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0