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 15:40:28 -352.159791 0.308191 BFGS: 1 15:40:28 -352.189391 0.287616 BFGS: 2 15:40:28 -352.220764 0.284031 BFGS: 3 15:40:29 -352.247890 0.237126 BFGS: 4 15:40:29 -352.255174 0.212731 BFGS: 5 15:40:29 -352.266946 0.197500 BFGS: 6 15:40:30 -352.295593 0.245794 BFGS: 7 15:40:30 -352.325870 0.341668 BFGS: 8 15:40:31 -352.358814 0.408166 BFGS: 9 15:40:31 -352.393764 0.456902 BFGS: 10 15:40:33 -352.430120 0.493499 BFGS: 11 15:40:34 -352.467437 0.520144 BFGS: 12 15:40:34 -352.505319 0.537756 BFGS: 13 15:40:35 -352.543383 0.546376 BFGS: 14 15:40:36 -352.581229 0.545857 BFGS: 15 15:40:37 -352.618464 0.536145 BFGS: 16 15:40:38 -352.654736 0.517617 BFGS: 17 15:40:39 -352.689790 0.491119 BFGS: 18 15:40:40 -352.723513 0.457855 BFGS: 19 15:40:41 -352.755955 0.419141 BFGS: 20 15:40:42 -352.787317 0.429461 BFGS: 21 15:40:43 -352.817920 0.464912 BFGS: 22 15:40:44 -352.848147 0.497785 BFGS: 23 15:40:45 -352.878376 0.527373 BFGS: 24 15:40:45 -352.908925 0.553185 BFGS: 25 15:40:46 -352.940016 0.574931 BFGS: 26 15:40:46 -352.971757 0.592495 BFGS: 27 15:40:47 -353.004153 0.605909 BFGS: 28 15:40:48 -353.037121 0.615318 BFGS: 29 15:40:48 -353.070518 0.620961 BFGS: 30 15:40:49 -353.104720 0.635706 BFGS: 31 15:40:50 -353.137744 0.642670 BFGS: 32 15:40:50 -353.171192 0.632621 BFGS: 33 15:40:50 -353.203579 0.648685 BFGS: 34 15:40:51 -353.237753 0.608608 BFGS: 35 15:40:52 -353.270149 0.619648 BFGS: 36 15:40:52 -353.304176 0.599066 BFGS: 37 15:40:52 -353.338382 0.586686 BFGS: 38 15:40:53 -353.372996 0.568626 BFGS: 39 15:40:53 -353.407411 0.551749 BFGS: 40 15:40:54 -353.441462 0.534450 BFGS: 41 15:40:54 -353.474953 0.518221 BFGS: 42 15:40:54 -353.507838 0.502907 BFGS: 43 15:40:55 -353.540093 0.488842 BFGS: 44 15:40:56 -353.571725 0.475980 BFGS: 45 15:40:57 -353.602730 0.464374 BFGS: 46 15:40:57 -353.633091 0.453985 BFGS: 47 15:40:58 -353.662752 0.444809 BFGS: 48 15:40:59 -353.691619 0.436820 BFGS: 49 15:41:00 -353.719535 0.429999 BFGS: 50 15:41:00 -353.746276 0.424284 BFGS: 51 15:41:01 -353.771548 0.419529 BFGS: 52 15:41:02 -353.795024 0.415363 BFGS: 53 15:41:02 -353.816480 0.410996 BFGS: 54 15:41:03 -353.836057 0.405178 BFGS: 55 15:41:03 -353.854331 0.397378 BFGS: 56 15:41:04 -353.871691 0.389209 BFGS: 57 15:41:05 -353.888192 0.381000 BFGS: 58 15:41:05 -353.903854 0.373138 BFGS: 59 15:41:06 -353.918746 0.365567 BFGS: 60 15:41:07 -353.932958 0.358531 BFGS: 61 15:41:08 -353.946599 0.351865 BFGS: 62 15:41:09 -353.963613 0.345508 BFGS: 63 15:41:10 -353.976478 0.339366 BFGS: 64 15:41:11 -353.989033 0.334565 BFGS: 65 15:41:12 -354.001388 0.329231 BFGS: 66 15:41:12 -354.013568 0.325529 BFGS: 67 15:41:13 -354.025686 0.320873 BFGS: 68 15:41:14 -354.037738 0.318383 BFGS: 69 15:41:14 -354.049861 0.314195 BFGS: 70 15:41:14 -354.062009 0.313144 BFGS: 71 15:41:15 -354.074371 0.309072 BFGS: 72 15:41:15 -354.086829 0.309857 BFGS: 73 15:41:16 -354.099675 0.305370 BFGS: 74 15:41:16 -354.112661 0.308468 BFGS: 75 15:41:16 -354.126242 0.303169 BFGS: 76 15:41:17 -354.139988 0.308441 BFGS: 77 15:41:18 -354.154533 0.303108 BFGS: 78 15:41:18 -354.169329 0.308961 BFGS: 79 15:41:19 -354.185057 0.305350 BFGS: 80 15:41:20 -354.201223 0.310302 BFGS: 81 15:41:20 -354.218379 0.308959 BFGS: 82 15:41:21 -354.236170 0.312934 BFGS: 83 15:41:21 -354.254964 0.313326 BFGS: 84 15:41:22 -354.274529 0.316717 BFGS: 85 15:41:22 -354.295079 0.318206 BFGS: 86 15:41:23 -354.316458 0.321285 BFGS: 87 15:41:23 -354.338764 0.323378 BFGS: 88 15:41:24 -354.361878 0.326234 BFGS: 89 15:41:24 -354.385815 0.330940 BFGS: 90 15:41:25 -354.406570 0.333960 BFGS: 91 15:41:25 -354.431665 0.337034 BFGS: 92 15:41:26 -354.457372 0.338851 BFGS: 93 15:41:26 -354.483570 0.339498 BFGS: 94 15:41:26 -354.510156 0.339212 BFGS: 95 15:41:27 -354.537004 0.340448 BFGS: 96 15:41:27 -354.563997 0.341278 BFGS: 97 15:41:28 -354.591005 0.341695 BFGS: 98 15:41:28 -354.617905 0.341639 BFGS: 99 15:41:29 -354.644574 0.341087 BFGS: 100 15:41:29 -354.670892 0.340001 BFGS: 101 15:41:29 -354.696744 0.338361 BFGS: 102 15:41:29 -354.722023 0.336143 BFGS: 103 15:41:30 -354.746625 0.333334 BFGS: 104 15:41:30 -354.770460 0.329920 BFGS: 105 15:41:30 -354.793442 0.325897 BFGS: 106 15:41:31 -354.815495 0.321259 BFGS: 107 15:41:31 -354.836552 0.316010 BFGS: 108 15:41:31 -354.856556 0.310153 BFGS: 109 15:41:31 -354.875455 0.303696 BFGS: 110 15:41:32 -354.893209 0.296648 BFGS: 111 15:41:32 -354.909785 0.289022 BFGS: 112 15:41:33 -354.925157 0.280833 BFGS: 113 15:41:33 -354.939309 0.272094 BFGS: 114 15:41:34 -354.952232 0.262820 BFGS: 115 15:41:34 -354.963929 0.253026 BFGS: 116 15:41:34 -354.974413 0.242724 BFGS: 117 15:41:35 -354.983707 0.231926 BFGS: 118 15:41:35 -354.991853 0.220650 BFGS: 119 15:41:36 -354.999966 0.192897 BFGS: 120 15:41:36 -355.008274 0.181942 BFGS: 121 15:41:37 -355.015290 0.170090 BFGS: 122 15:41:37 -355.021409 0.156281 BFGS: 123 15:41:37 -355.026631 0.141224 BFGS: 124 15:41:37 -355.031680 0.138743 BFGS: 125 15:41:38 -355.036128 0.123014 BFGS: 126 15:41:38 -355.040462 0.129471 BFGS: 127 15:41:38 -355.043712 0.141426 BFGS: 128 15:41:38 -355.050516 0.165473 BFGS: 129 15:41:38 -355.054151 0.174893 BFGS: 130 15:41:38 -355.055653 0.174170 BFGS: 131 15:41:38 -355.056202 0.171758 BFGS: 132 15:41:38 -355.056856 0.169425 BFGS: 133 15:41:38 -355.058302 0.169191 BFGS: 134 15:41:38 -355.060816 0.172663 BFGS: 135 15:41:38 -355.063717 0.181178 BFGS: 136 15:41:38 -355.066180 0.188384 BFGS: 137 15:41:38 -355.068316 0.193757 BFGS: 138 15:41:39 -355.070620 0.196201 BFGS: 139 15:41:39 -355.073051 0.196473 BFGS: 140 15:41:39 -355.074716 0.192193 BFGS: 141 15:41:39 -355.075288 0.187898 BFGS: 142 15:41:39 -355.075498 0.183784 BFGS: 143 15:41:39 -355.075835 0.182114 BFGS: 144 15:41:39 -355.076730 0.212868 BFGS: 145 15:41:39 -354.992493 0.719163 BFGS: 146 15:41:40 -355.085141 0.193041 BFGS: 147 15:41:40 -355.090044 0.206011 BFGS: 148 15:41:40 -355.098664 0.226083 BFGS: 149 15:41:40 -355.109616 0.244133 BFGS: 150 15:41:40 -355.119907 0.217463 BFGS: 151 15:41:40 -355.126117 0.180100 BFGS: 152 15:41:40 -355.126713 0.160670 BFGS: 153 15:41:40 -355.126687 0.141582 BFGS: 154 15:41:40 -355.126830 0.138314 BFGS: 155 15:41:41 -355.127346 0.132669 BFGS: 156 15:41:41 -355.127635 0.136292 BFGS: 157 15:41:41 -355.127913 0.142077 BFGS: 158 15:41:41 -355.127996 0.143773 BFGS: 159 15:41:41 -355.128144 0.146527 BFGS: 160 15:41:41 -355.128252 0.147956 BFGS: 161 15:41:42 -355.128588 0.151364 BFGS: 162 15:41:42 -355.129177 0.155435 BFGS: 163 15:41:43 -355.130516 0.161138 BFGS: 164 15:41:44 -355.133133 0.166219 BFGS: 165 15:41:44 -355.137180 0.166135 BFGS: 166 15:41:44 -355.143855 0.153958 BFGS: 167 15:41:44 -355.148406 0.154503 BFGS: 168 15:41:44 -355.149569 0.150152 BFGS: 169 15:41:44 -355.149644 0.138494 BFGS: 170 15:41:44 -355.149674 0.134878 BFGS: 171 15:41:45 -355.149697 0.129121 BFGS: 172 15:41:45 -355.149729 0.127482 BFGS: 173 15:41:46 -355.149941 0.145724 BFGS: 174 15:41:46 -355.150341 0.170139 BFGS: 175 15:41:46 -355.151290 0.202043 BFGS: 176 15:41:47 -355.152734 0.214790 BFGS: 177 15:41:47 -355.154104 0.180138 BFGS: 178 15:41:47 -355.154691 0.135428 BFGS: 179 15:41:48 -355.154833 0.139669 BFGS: 180 15:41:48 -355.154862 0.139735 BFGS: 181 15:41:49 -355.154877 0.139619 BFGS: 182 15:41:49 -355.154918 0.139299 BFGS: 183 15:41:50 -355.154989 0.138857 BFGS: 184 15:41:50 -355.155145 0.138139 BFGS: 185 15:41:50 -355.155482 0.137116 BFGS: 186 15:41:51 -355.156267 0.135759 BFGS: 187 15:41:51 -355.158138 0.137783 BFGS: 188 15:41:52 -355.161877 0.144727 BFGS: 189 15:41:52 -355.167045 0.149933 BFGS: 190 15:41:53 -355.173722 0.153337 BFGS: 191 15:41:53 -355.181776 0.155053 BFGS: 192 15:41:54 -355.191029 0.155212 BFGS: 193 15:41:54 -355.201302 0.153920 BFGS: 194 15:41:54 -355.212411 0.151263 BFGS: 195 15:41:55 -355.224165 0.147311 BFGS: 196 15:41:55 -355.236362 0.142129 BFGS: 197 15:41:56 -355.248783 0.135784 BFGS: 198 15:41:56 -355.261203 0.128348 BFGS: 199 15:41:56 -355.273388 0.119894 BFGS: 200 15:41:57 -355.285108 0.110498 BFGS: 201 15:41:57 -355.296279 0.103891 BFGS: 202 15:41:58 -355.306779 0.097235 BFGS: 203 15:41:58 -355.316805 0.090203 BFGS: 204 15:41:58 -355.325820 0.083364 BFGS: 205 15:41:59 -355.333370 0.077330 BFGS: 206 15:41:59 -355.339473 0.072301 BFGS: 207 15:42:00 -355.344144 0.068476 BFGS: 208 15:42:00 -355.347404 0.065957 BFGS: 209 15:42:01 -355.349280 0.064658 BFGS: 210 15:42:01 -355.349846 0.064031 BFGS: 211 15:42:02 -355.349937 0.062970 BFGS: 212 15:42:02 -355.350191 0.058111 BFGS: 213 15:42:02 -355.350486 0.052472 BFGS: 214 15:42:03 -355.351360 0.034339 BFGS: 215 15:42:03 -355.352240 0.019487 BFGS: 216 15:42:04 -355.352836 0.010972 BFGS: 217 15:42:04 -355.353033 0.003982 BFGS: 218 15:42:05 -355.353086 0.001071 BFGS: 219 15:42:05 -355.353100 0.000464 BFGS: 220 15:42:06 -355.353103 0.000730 BFGS: 221 15:42:06 -355.353103 0.000142 BFGS: 222 15:42:06 -355.353103 0.000150 BFGS: 223 15:42:06 -355.353103 0.000014 BFGS: 224 15:42:06 -355.353103 0.000002 BFGS: 225 15:42:06 -355.353103 0.000000 BFGS: 226 15:42:06 -355.353103 0.000000 Minimization converged after 226 steps. Maximum force component: 7.013322761288553e-09 eV/Angstrom Maximum stress component: 1.2000406022484782e-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([[12.153913586270617, 4.178189043658525e-07, -2.6493648663524103e-17], [-6.076957154977097, 10.52559771220174, -1.8141231546854935e-17], [-1.608613136365573e-17, 5.491018747019526e-16, 6.272722997929611]]) forces = [[-2.40770794e-09 -1.95739057e-09 6.08548325e-09] [ 2.89900393e-09 -1.10644096e-09 6.08548325e-09] [-4.91295988e-10 3.06383153e-09 6.08548325e-09] [-2.40770794e-09 -1.95739057e-09 6.08548325e-09] [ 2.89900393e-09 -1.10644096e-09 6.08548325e-09] [-4.91295988e-10 3.06383153e-09 6.08548325e-09] [-2.40770794e-09 -1.95739057e-09 6.08548325e-09] [ 2.89900393e-09 -1.10644096e-09 6.08548325e-09] [-4.91295988e-10 3.06383153e-09 6.08548325e-09] [ 2.40770794e-09 1.95739057e-09 -6.08548325e-09] [-2.89900393e-09 1.10644096e-09 -6.08548325e-09] [ 4.91295988e-10 -3.06383153e-09 -6.08548325e-09] [ 2.40770794e-09 1.95739057e-09 -6.08548325e-09] [-2.89900393e-09 1.10644096e-09 -6.08548325e-09] [ 4.91295988e-10 -3.06383153e-09 -6.08548325e-09] [ 2.40770794e-09 1.95739057e-09 -6.08548325e-09] [-2.89900393e-09 1.10644096e-09 -6.08548325e-09] [ 4.91295988e-10 -3.06383153e-09 -6.08548325e-09] [-7.49630738e-10 1.19489359e-09 -6.13045768e-09] [-6.59992836e-10 -1.24664606e-09 -6.13045768e-09] [ 1.40962357e-09 5.17524670e-11 -6.13045768e-09] [-7.49630738e-10 1.19489359e-09 -6.13045768e-09] [-6.59992836e-10 -1.24664606e-09 -6.13045768e-09] [ 1.40962357e-09 5.17524670e-11 -6.13045768e-09] [-7.49630738e-10 1.19489359e-09 -6.13045768e-09] [-6.59992836e-10 -1.24664606e-09 -6.13045768e-09] [ 1.40962357e-09 5.17524670e-11 -6.13045768e-09] [ 7.49630738e-10 -1.19489359e-09 6.13045768e-09] [ 6.59992836e-10 1.24664606e-09 6.13045768e-09] [-1.40962357e-09 -5.17524670e-11 6.13045768e-09] [ 7.49630738e-10 -1.19489359e-09 6.13045768e-09] [ 6.59992836e-10 1.24664606e-09 6.13045768e-09] [-1.40962357e-09 -5.17524670e-11 6.13045768e-09] [ 7.49630738e-10 -1.19489359e-09 6.13045768e-09] [ 6.59992836e-10 1.24664606e-09 6.13045768e-09] [-1.40962357e-09 -5.17524670e-11 6.13045768e-09] [ 1.69324627e-10 -3.81988113e-10 -7.01332276e-09] [ 2.46149097e-10 3.37633485e-10 -7.01332276e-09] [-4.15473723e-10 4.43546284e-11 -7.01332276e-09] [ 1.69324627e-10 -3.81988113e-10 -7.01332276e-09] [ 2.46149097e-10 3.37633485e-10 -7.01332276e-09] [-4.15473723e-10 4.43546284e-11 -7.01332276e-09] [ 1.69324627e-10 -3.81988113e-10 -7.01332276e-09] [ 2.46149097e-10 3.37633485e-10 -7.01332276e-09] [-4.15473723e-10 4.43546284e-11 -7.01332276e-09] [-1.69324627e-10 3.81988113e-10 7.01332276e-09] [-2.46149097e-10 -3.37633485e-10 7.01332276e-09] [ 4.15473723e-10 -4.43546284e-11 7.01332276e-09] [-1.69324627e-10 3.81988113e-10 7.01332276e-09] [-2.46149097e-10 -3.37633485e-10 7.01332276e-09] [ 4.15473723e-10 -4.43546284e-11 7.01332276e-09] [-1.69324627e-10 3.81988113e-10 7.01332276e-09] [-2.46149097e-10 -3.37633485e-10 7.01332276e-09] [ 4.15473723e-10 -4.43546284e-11 7.01332276e-09]] stress = [-7.11501737e-11 -7.11501737e-11 1.20004060e-10 1.05183996e-26 1.44122116e-27 -5.03103716e-26] energy per atom = -6.484606403128173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0