element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 01:39:11 -547.338960 3.724634 BFGS: 1 01:39:11 -547.199323 2.012374 BFGS: 2 01:39:11 -547.599710 1.482759 BFGS: 3 01:39:11 -547.524085 7.464361 BFGS: 4 01:39:12 -547.800333 2.655928 BFGS: 5 01:39:12 -547.774465 1.428161 BFGS: 6 01:39:12 -547.928058 0.903405 BFGS: 7 01:39:12 -548.010361 0.738968 BFGS: 8 01:39:12 -548.033636 0.265622 BFGS: 9 01:39:12 -548.060634 0.239234 BFGS: 10 01:39:12 -548.116185 0.391454 BFGS: 11 01:39:13 -548.145237 0.355621 BFGS: 12 01:39:13 -548.177980 0.262596 BFGS: 13 01:39:13 -548.206110 0.509479 BFGS: 14 01:39:13 -548.240690 0.589549 BFGS: 15 01:39:13 -548.282434 0.419054 BFGS: 16 01:39:14 -548.319571 0.383986 BFGS: 17 01:39:14 -548.351426 0.390972 BFGS: 18 01:39:14 -548.377888 0.411171 BFGS: 19 01:39:14 -548.403330 0.413160 BFGS: 20 01:39:14 -548.431839 0.416189 BFGS: 21 01:39:15 -548.461618 0.413805 BFGS: 22 01:39:15 -548.492245 0.412969 BFGS: 23 01:39:15 -548.523090 0.410525 BFGS: 24 01:39:15 -548.553979 0.407768 BFGS: 25 01:39:15 -548.584685 0.397968 BFGS: 26 01:39:15 -548.615813 0.396646 BFGS: 27 01:39:15 -548.645909 0.395937 BFGS: 28 01:39:16 -548.675589 0.393779 BFGS: 29 01:39:16 -548.704602 0.394708 BFGS: 30 01:39:16 -548.733661 0.394885 BFGS: 31 01:39:16 -548.762095 0.394225 BFGS: 32 01:39:16 -548.791016 0.390833 BFGS: 33 01:39:16 -548.818960 0.387837 BFGS: 34 01:39:16 -548.848042 0.382094 BFGS: 35 01:39:16 -548.875709 0.375655 BFGS: 36 01:39:16 -548.903747 0.368420 BFGS: 37 01:39:16 -548.931110 0.361351 BFGS: 38 01:39:16 -548.958697 0.365937 BFGS: 39 01:39:16 -548.985758 0.372716 BFGS: 40 01:39:16 -549.012939 0.375228 BFGS: 41 01:39:16 -549.039539 0.382258 BFGS: 42 01:39:16 -549.066271 0.382171 BFGS: 43 01:39:16 -549.092523 0.387568 BFGS: 44 01:39:16 -549.118795 0.383163 BFGS: 45 01:39:17 -549.144753 0.390498 BFGS: 46 01:39:17 -549.170639 0.380343 BFGS: 47 01:39:17 -549.196389 0.391067 BFGS: 48 01:39:17 -549.221851 0.374272 BFGS: 49 01:39:17 -549.247465 0.384757 BFGS: 50 01:39:17 -549.272561 0.366719 BFGS: 51 01:39:17 -549.298178 0.363303 BFGS: 52 01:39:17 -549.322973 0.365729 BFGS: 53 01:39:18 -549.347225 0.369940 BFGS: 54 01:39:18 -549.372091 0.355339 BFGS: 55 01:39:18 -549.396879 0.347912 BFGS: 56 01:39:18 -549.420679 0.349662 BFGS: 57 01:39:18 -549.444540 0.358773 BFGS: 58 01:39:18 -549.468749 0.362903 BFGS: 59 01:39:19 -549.492233 0.367704 BFGS: 60 01:39:19 -549.515120 0.441586 BFGS: 61 01:39:19 -549.537656 0.527118 BFGS: 62 01:39:19 -549.559922 0.594431 BFGS: 63 01:39:19 -549.581782 0.462274 BFGS: 64 01:39:20 -549.602683 0.337366 BFGS: 65 01:39:20 -549.623147 0.869855 BFGS: 66 01:39:20 -549.649457 0.996085 BFGS: 67 01:39:20 -549.682092 0.978989 BFGS: 68 01:39:20 -549.721346 0.541032 BFGS: 69 01:39:20 -549.752140 0.550852 BFGS: 70 01:39:20 -549.785039 0.451593 BFGS: 71 01:39:21 -549.814515 0.503834 BFGS: 72 01:39:21 -549.842319 0.543016 BFGS: 73 01:39:21 -549.870944 0.563807 BFGS: 74 01:39:21 -549.897549 0.580279 BFGS: 75 01:39:21 -549.924785 0.579134 BFGS: 76 01:39:21 -549.950366 0.576479 BFGS: 77 01:39:21 -549.975901 0.558434 BFGS: 78 01:39:22 -549.999989 0.541435 BFGS: 79 01:39:22 -550.023246 0.511052 BFGS: 80 01:39:22 -550.045412 0.482038 BFGS: 81 01:39:22 -550.066029 0.444798 BFGS: 82 01:39:22 -550.086227 0.405206 BFGS: 83 01:39:22 -550.104580 0.363206 BFGS: 84 01:39:22 -550.121607 0.319644 BFGS: 85 01:39:22 -550.137905 0.264082 BFGS: 86 01:39:22 -550.151878 0.224390 BFGS: 87 01:39:22 -550.166084 0.170653 BFGS: 88 01:39:23 -550.178461 0.198814 BFGS: 89 01:39:23 -550.191341 0.229062 BFGS: 90 01:39:23 -550.204094 0.255047 BFGS: 91 01:39:23 -550.218606 0.272747 BFGS: 92 01:39:23 -550.234722 0.283118 BFGS: 93 01:39:23 -550.248917 0.285009 BFGS: 94 01:39:23 -550.264369 0.259197 BFGS: 95 01:39:23 -550.281223 0.198272 BFGS: 96 01:39:23 -550.294566 0.309645 BFGS: 97 01:39:23 -550.303281 0.232383 BFGS: 98 01:39:24 -550.311017 0.265215 BFGS: 99 01:39:24 -550.315167 0.130788 BFGS: 100 01:39:24 -550.319581 0.142702 BFGS: 101 01:39:24 -550.324245 0.092771 BFGS: 102 01:39:24 -550.328800 0.149380 BFGS: 103 01:39:24 -550.336833 0.356242 BFGS: 104 01:39:24 -549.270561 9.729065 BFGS: 105 01:39:24 -550.336316 1.396918 BFGS: 106 01:39:24 -550.340317 0.738551 BFGS: 107 01:39:24 -550.348470 0.426805 BFGS: 108 01:39:25 -550.351683 0.910893 BFGS: 109 01:39:25 -550.356578 0.124636 BFGS: 110 01:39:25 -550.359169 0.106391 BFGS: 111 01:39:25 -550.367034 0.298732 BFGS: 112 01:39:25 -550.369324 0.084302 BFGS: 113 01:39:25 -550.372660 0.117700 BFGS: 114 01:39:25 -550.374914 0.251634 BFGS: 115 01:39:25 -550.376532 0.195920 BFGS: 116 01:39:25 -550.379663 0.071912 BFGS: 117 01:39:25 -550.381816 0.129443 BFGS: 118 01:39:26 -550.385169 0.266850 BFGS: 119 01:39:26 -550.387856 0.218766 BFGS: 120 01:39:26 -550.390333 0.093588 BFGS: 121 01:39:26 -550.392707 0.096069 BFGS: 122 01:39:26 -550.395656 0.142949 BFGS: 123 01:39:26 -550.398888 0.160794 BFGS: 124 01:39:26 -550.401895 0.085033 BFGS: 125 01:39:26 -550.404746 0.063225 BFGS: 126 01:39:26 -550.406762 0.117163 BFGS: 127 01:39:26 -550.408939 0.122626 BFGS: 128 01:39:26 -550.411163 0.075590 BFGS: 129 01:39:26 -550.413732 0.088531 BFGS: 130 01:39:26 -550.415980 0.126007 BFGS: 131 01:39:26 -550.417973 0.121535 BFGS: 132 01:39:27 -550.419247 0.105744 BFGS: 133 01:39:27 -550.420587 0.076358 BFGS: 134 01:39:27 -550.421989 0.064540 BFGS: 135 01:39:27 -550.423360 0.071859 BFGS: 136 01:39:27 -550.424569 0.048953 BFGS: 137 01:39:27 -550.425664 0.048690 BFGS: 138 01:39:27 -550.426685 0.068376 BFGS: 139 01:39:27 -550.427548 0.083921 BFGS: 140 01:39:27 -550.428253 0.072175 BFGS: 141 01:39:28 -550.428923 0.073166 BFGS: 142 01:39:28 -550.429736 0.071066 BFGS: 143 01:39:28 -550.430721 0.087619 BFGS: 144 01:39:28 -550.431700 0.069040 BFGS: 145 01:39:28 -550.432493 0.043593 BFGS: 146 01:39:29 -550.433131 0.041072 BFGS: 147 01:39:29 -550.433657 0.066703 BFGS: 148 01:39:29 -550.434043 0.060826 BFGS: 149 01:39:30 -550.434289 0.035075 BFGS: 150 01:39:31 -550.434482 0.042187 BFGS: 151 01:39:31 -550.434688 0.045046 BFGS: 152 01:39:31 -550.434924 0.044376 BFGS: 153 01:39:32 -550.435157 0.031842 BFGS: 154 01:39:32 -550.435370 0.027922 BFGS: 155 01:39:32 -550.435578 0.034041 BFGS: 156 01:39:33 -550.435790 0.039463 BFGS: 157 01:39:33 -550.435977 0.025555 BFGS: 158 01:39:34 -550.436112 0.018306 BFGS: 159 01:39:34 -550.436212 0.018678 BFGS: 160 01:39:35 -550.436312 0.022633 BFGS: 161 01:39:35 -550.436427 0.023594 BFGS: 162 01:39:36 -550.436542 0.021114 BFGS: 163 01:39:36 -550.436676 0.039786 BFGS: 164 01:39:37 -550.439821 0.287885 BFGS: 165 01:39:37 -550.014585 19.883164 BFGS: 166 01:39:38 -550.446105 0.172094 BFGS: 167 01:39:38 -550.447668 0.095501 BFGS: 168 01:39:39 -550.449773 0.110215 BFGS: 169 01:39:40 -550.450395 0.134331 BFGS: 170 01:39:40 -550.451307 0.138618 BFGS: 171 01:39:41 -550.451841 0.096018 BFGS: 172 01:39:42 -550.452253 0.039258 BFGS: 173 01:39:42 -550.452505 0.044860 BFGS: 174 01:39:43 -550.452682 0.079665 BFGS: 175 01:39:43 -550.452832 0.071590 BFGS: 176 01:39:44 -550.452998 0.039635 BFGS: 177 01:39:44 -550.453189 0.014134 BFGS: 178 01:39:45 -550.453389 0.030724 BFGS: 179 01:39:45 -550.453587 0.053427 BFGS: 180 01:39:45 -550.453766 0.060471 BFGS: 181 01:39:46 -550.453883 0.044803 BFGS: 182 01:39:46 -550.453912 0.012354 BFGS: 183 01:39:47 -550.453905 0.017978 BFGS: 184 01:39:47 -550.453914 0.034579 BFGS: 185 01:39:47 -550.453967 0.036312 BFGS: 186 01:39:48 -550.454061 0.022540 BFGS: 187 01:39:48 -550.454157 0.008041 BFGS: 188 01:39:49 -550.454218 0.013806 BFGS: 189 01:39:49 -550.454245 0.022077 BFGS: 190 01:39:50 -550.454244 0.023445 BFGS: 191 01:39:50 -550.454220 0.017017 BFGS: 192 01:39:51 -550.454197 0.007130 BFGS: 193 01:39:51 -550.454194 0.003355 BFGS: 194 01:39:52 -550.454207 0.005463 BFGS: 195 01:39:52 -550.454235 0.008019 BFGS: 196 01:39:53 -550.454268 0.007560 BFGS: 197 01:39:54 -550.454289 0.004507 BFGS: 198 01:39:54 -550.454292 0.004595 BFGS: 199 01:39:55 -550.454282 0.005154 BFGS: 200 01:39:55 -550.454266 0.005463 BFGS: 201 01:39:56 -550.454253 0.004863 BFGS: 202 01:39:56 -550.454249 0.002900 BFGS: 203 01:39:56 -550.454251 0.002563 BFGS: 204 01:39:56 -550.454255 0.002847 BFGS: 205 01:39:57 -550.454258 0.004236 BFGS: 206 01:39:57 -550.454258 0.004041 BFGS: 207 01:39:57 -550.454257 0.003922 BFGS: 208 01:39:57 -550.454256 0.004663 BFGS: 209 01:39:58 -550.454257 0.005188 BFGS: 210 01:39:58 -550.454260 0.005262 BFGS: 211 01:40:00 -550.454264 0.004856 BFGS: 212 01:40:00 -550.454269 0.004114 BFGS: 213 01:40:01 -550.454272 0.003811 BFGS: 214 01:40:02 -550.454273 0.004138 BFGS: 215 01:40:03 -550.454271 0.004457 BFGS: 216 01:40:03 -550.454270 0.004873 BFGS: 217 01:40:04 -550.454272 0.003853 BFGS: 218 01:40:04 -550.454280 0.003911 BFGS: 219 01:40:05 -550.454291 0.004220 BFGS: 220 01:40:06 -550.454305 0.004054 BFGS: 221 01:40:06 -550.454319 0.004188 BFGS: 222 01:40:07 -550.454335 0.003833 BFGS: 223 01:40:07 -550.454347 0.003125 BFGS: 224 01:40:08 -550.454353 0.002810 BFGS: 225 01:40:08 -550.454355 0.003926 BFGS: 226 01:40:09 -550.454357 0.004548 BFGS: 227 01:40:10 -550.454362 0.003953 BFGS: 228 01:40:10 -550.454369 0.002775 BFGS: 229 01:40:11 -550.454375 0.001282 BFGS: 230 01:40:11 -550.454378 0.001392 BFGS: 231 01:40:12 -550.454379 0.002237 BFGS: 232 01:40:12 -550.454379 0.002818 BFGS: 233 01:40:13 -550.454377 0.002579 BFGS: 234 01:40:13 -550.454375 0.001622 BFGS: 235 01:40:14 -550.454375 0.001587 BFGS: 236 01:40:14 -550.454377 0.001665 BFGS: 237 01:40:15 -550.454383 0.002653 BFGS: 238 01:40:15 -550.454389 0.002547 BFGS: 239 01:40:16 -550.454392 0.001587 BFGS: 240 01:40:17 -550.454394 0.000972 BFGS: 241 01:40:17 -550.454394 0.001052 BFGS: 242 01:40:17 -550.454394 0.001411 BFGS: 243 01:40:18 -550.454395 0.001142 BFGS: 244 01:40:19 -550.454397 0.000701 BFGS: 245 01:40:20 -550.454399 0.000653 BFGS: 246 01:40:22 -550.454402 0.000941 BFGS: 247 01:40:23 -550.454404 0.001212 BFGS: 248 01:40:23 -550.454404 0.001068 BFGS: 249 01:40:24 -550.454403 0.000610 BFGS: 250 01:40:25 -550.454401 0.000558 BFGS: 251 01:40:26 -550.454400 0.000694 BFGS: 252 01:40:27 -550.454400 0.001166 BFGS: 253 01:40:27 -550.454400 0.001283 BFGS: 254 01:40:28 -550.454402 0.001084 BFGS: 255 01:40:29 -550.454405 0.000669 BFGS: 256 01:40:29 -550.454408 0.001023 BFGS: 257 01:40:30 -550.454412 0.002063 BFGS: 258 01:40:31 -550.454413 0.002860 BFGS: 259 01:40:33 -550.454411 0.002900 BFGS: 260 01:40:34 -550.454404 0.001989 BFGS: 261 01:40:35 -550.454395 0.001494 BFGS: 262 01:40:35 -550.454386 0.001049 BFGS: 263 01:40:38 -550.454382 0.001415 BFGS: 264 01:40:40 -550.454381 0.000989 BFGS: 265 01:40:41 -550.454381 0.000369 BFGS: 266 01:40:42 -550.454382 0.000560 BFGS: 267 01:40:45 -550.454384 0.000998 BFGS: 268 01:40:47 -550.454385 0.000968 BFGS: 269 01:40:48 -550.454386 0.000628 BFGS: 270 01:40:49 -550.454387 0.000265 BFGS: 271 01:40:50 -550.454388 0.000214 BFGS: 272 01:40:51 -550.454388 0.000323 BFGS: 273 01:40:52 -550.454388 0.000321 BFGS: 274 01:40:52 -550.454387 0.000269 BFGS: 275 01:40:53 -550.454387 0.000267 BFGS: 276 01:40:54 -550.454386 0.000274 BFGS: 277 01:40:56 -550.454385 0.000236 BFGS: 278 01:40:58 -550.454385 0.000196 BFGS: 279 01:41:00 -550.454385 0.000207 BFGS: 280 01:41:01 -550.454385 0.000226 BFGS: 281 01:41:02 -550.454385 0.000223 BFGS: 282 01:41:05 -550.454385 0.000199 BFGS: 283 01:41:06 -550.454384 0.000183 BFGS: 284 01:41:07 -550.454384 0.000205 BFGS: 285 01:41:08 -550.454384 0.000177 BFGS: 286 01:41:09 -550.454384 0.000175 BFGS: 287 01:41:10 -550.454384 0.000147 BFGS: 288 01:41:11 -550.454384 0.000119 BFGS: 289 01:41:12 -550.454384 0.000091 BFGS: 290 01:41:13 -550.454384 0.000080 BFGS: 291 01:41:13 -550.454384 0.000091 BFGS: 292 01:41:14 -550.454384 0.000109 BFGS: 293 01:41:15 -550.454384 0.000120 BFGS: 294 01:41:16 -550.454384 0.000127 BFGS: 295 01:41:17 -550.454384 0.000123 BFGS: 296 01:41:18 -550.454384 0.000119 BFGS: 297 01:41:19 -550.454384 0.000110 BFGS: 298 01:41:20 -550.454384 0.000105 BFGS: 299 01:41:20 -550.454384 0.000111 BFGS: 300 01:41:21 -550.454384 0.000111 BFGS: 301 01:41:22 -550.454384 0.000111 BFGS: 302 01:41:24 -550.454384 0.000115 BFGS: 303 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-550.454384 0.000116 BFGS: 9861 03:15:32 -550.454384 0.000116 BFGS: 9862 03:15:33 -550.454384 0.000116 BFGS: 9863 03:15:33 -550.454384 0.000116 BFGS: 9864 03:15:34 -550.454384 0.000116 BFGS: 9865 03:15:34 -550.454384 0.000116 BFGS: 9866 03:15:35 -550.454384 0.000116 BFGS: 9867 03:15:35 -550.454384 0.000116 BFGS: 9868 03:15:36 -550.454384 0.000116 BFGS: 9869 03:15:36 -550.454384 0.000116 BFGS: 9870 03:15:37 -550.454384 0.000116 BFGS: 9871 03:15:37 -550.454384 0.000116 BFGS: 9872 03:15:38 -550.454384 0.000116 BFGS: 9873 03:15:38 -550.454384 0.000116 BFGS: 9874 03:15:39 -550.454384 0.000116 BFGS: 9875 03:15:39 -550.454384 0.000116 BFGS: 9876 03:15:40 -550.454384 0.000116 BFGS: 9877 03:15:40 -550.454384 0.000116 BFGS: 9878 03:15:41 -550.454384 0.000116 BFGS: 9879 03:15:41 -550.454384 0.000116 BFGS: 9880 03:15:43 -550.454384 0.000116 BFGS: 9881 03:15:44 -550.454384 0.000116 BFGS: 9882 03:15:44 -550.454384 0.000116 BFGS: 9883 03:15:45 -550.454384 0.000116 BFGS: 9884 03:15:46 -550.454384 0.000116 BFGS: 9885 03:15:46 -550.454384 0.000116 BFGS: 9886 03:15:47 -550.454384 0.000116 BFGS: 9887 03:15:47 -550.454384 0.000116 BFGS: 9888 03:15:48 -550.454384 0.000116 BFGS: 9889 03:15:48 -550.454384 0.000116 BFGS: 9890 03:15:48 -550.454384 0.000116 BFGS: 9891 03:15:50 -550.454384 0.000116 BFGS: 9892 03:15:51 -550.454384 0.000116 BFGS: 9893 03:15:51 -550.454384 0.000116 BFGS: 9894 03:15:52 -550.454384 0.000116 BFGS: 9895 03:15:53 -550.454384 0.000116 BFGS: 9896 03:15:53 -550.454384 0.000116 BFGS: 9897 03:15:54 -550.454384 0.000116 BFGS: 9898 03:15:55 -550.454384 0.000116 BFGS: 9899 03:15:55 -550.454384 0.000116 BFGS: 9900 03:15:55 -550.454384 0.000116 BFGS: 9901 03:15:56 -550.454384 0.000116 BFGS: 9902 03:15:56 -550.454384 0.000116 BFGS: 9903 03:15:57 -550.454384 0.000116 BFGS: 9904 03:15:57 -550.454384 0.000116 BFGS: 9905 03:15:58 -550.454384 0.000116 BFGS: 9906 03:15:58 -550.454384 0.000116 BFGS: 9907 03:15:58 -550.454384 0.000116 BFGS: 9908 03:15:59 -550.454384 0.000116 BFGS: 9909 03:15:59 -550.454384 0.000116 BFGS: 9910 03:16:00 -550.454384 0.000116 BFGS: 9911 03:16:00 -550.454384 0.000116 BFGS: 9912 03:16:01 -550.454384 0.000116 BFGS: 9913 03:16:01 -550.454384 0.000116 BFGS: 9914 03:16:02 -550.454384 0.000116 BFGS: 9915 03:16:03 -550.454384 0.000116 BFGS: 9916 03:16:03 -550.454384 0.000116 BFGS: 9917 03:16:04 -550.454384 0.000116 BFGS: 9918 03:16:04 -550.454384 0.000116 BFGS: 9919 03:16:05 -550.454384 0.000116 BFGS: 9920 03:16:06 -550.454384 0.000116 BFGS: 9921 03:16:06 -550.454384 0.000116 BFGS: 9922 03:16:07 -550.454384 0.000116 BFGS: 9923 03:16:07 -550.454384 0.000116 BFGS: 9924 03:16:07 -550.454384 0.000116 BFGS: 9925 03:16:08 -550.454384 0.000116 BFGS: 9926 03:16:08 -550.454384 0.000116 BFGS: 9927 03:16:08 -550.454384 0.000116 BFGS: 9928 03:16:09 -550.454384 0.000116 BFGS: 9929 03:16:09 -550.454384 0.000116 BFGS: 9930 03:16:10 -550.454384 0.000116 BFGS: 9931 03:16:10 -550.454384 0.000116 BFGS: 9932 03:16:11 -550.454384 0.000116 BFGS: 9933 03:16:11 -550.454384 0.000116 BFGS: 9934 03:16:11 -550.454384 0.000116 BFGS: 9935 03:16:12 -550.454384 0.000116 BFGS: 9936 03:16:13 -550.454384 0.000116 BFGS: 9937 03:16:14 -550.454384 0.000116 BFGS: 9938 03:16:15 -550.454384 0.000116 BFGS: 9939 03:16:16 -550.454384 0.000116 BFGS: 9940 03:16:20 -550.454384 0.000116 BFGS: 9941 03:16:21 -550.454384 0.000116 BFGS: 9942 03:16:21 -550.454384 0.000116 BFGS: 9943 03:16:22 -550.454384 0.000116 BFGS: 9944 03:16:22 -550.454384 0.000116 BFGS: 9945 03:16:23 -550.454384 0.000116 BFGS: 9946 03:16:23 -550.454384 0.000116 BFGS: 9947 03:16:24 -550.454384 0.000116 BFGS: 9948 03:16:24 -550.454384 0.000116 BFGS: 9949 03:16:24 -550.454384 0.000116 BFGS: 9950 03:16:25 -550.454384 0.000116 BFGS: 9951 03:16:25 -550.454384 0.000116 BFGS: 9952 03:16:25 -550.454384 0.000116 BFGS: 9953 03:16:26 -550.454384 0.000116 BFGS: 9954 03:16:26 -550.454384 0.000116 BFGS: 9955 03:16:26 -550.454384 0.000116 BFGS: 9956 03:16:27 -550.454384 0.000116 BFGS: 9957 03:16:27 -550.454384 0.000116 BFGS: 9958 03:16:27 -550.454384 0.000116 BFGS: 9959 03:16:32 -550.454384 0.000116 BFGS: 9960 03:16:34 -550.454384 0.000116 BFGS: 9961 03:16:35 -550.454384 0.000116 BFGS: 9962 03:16:36 -550.454384 0.000116 BFGS: 9963 03:16:38 -550.454384 0.000116 BFGS: 9964 03:16:39 -550.454384 0.000116 BFGS: 9965 03:16:40 -550.454384 0.000116 BFGS: 9966 03:16:40 -550.454384 0.000116 BFGS: 9967 03:16:41 -550.454384 0.000116 BFGS: 9968 03:16:41 -550.454384 0.000116 BFGS: 9969 03:16:42 -550.454384 0.000116 BFGS: 9970 03:16:42 -550.454384 0.000116 BFGS: 9971 03:16:42 -550.454384 0.000116 BFGS: 9972 03:16:42 -550.454384 0.000116 BFGS: 9973 03:16:42 -550.454384 0.000116 BFGS: 9974 03:16:43 -550.454384 0.000116 BFGS: 9975 03:16:43 -550.454384 0.000116 BFGS: 9976 03:16:43 -550.454384 0.000116 BFGS: 9977 03:16:44 -550.454384 0.000116 BFGS: 9978 03:16:45 -550.454384 0.000116 BFGS: 9979 03:16:45 -550.454384 0.000116 BFGS: 9980 03:16:48 -550.454384 0.000116 BFGS: 9981 03:16:49 -550.454384 0.000116 BFGS: 9982 03:16:50 -550.454384 0.000116 BFGS: 9983 03:16:53 -550.454384 0.000116 BFGS: 9984 03:16:54 -550.454384 0.000116 BFGS: 9985 03:16:55 -550.454384 0.000116 BFGS: 9986 03:16:55 -550.454384 0.000116 BFGS: 9987 03:17:00 -550.454384 0.000116 BFGS: 9988 03:17:01 -550.454384 0.000116 BFGS: 9989 03:17:02 -550.454384 0.000116 BFGS: 9990 03:17:04 -550.454384 0.000116 BFGS: 9991 03:17:06 -550.454384 0.000116 BFGS: 9992 03:17:09 -550.454384 0.000116 BFGS: 9993 03:17:13 -550.454384 0.000116 BFGS: 9994 03:17:14 -550.454384 0.000116 BFGS: 9995 03:17:14 -550.454384 0.000116 BFGS: 9996 03:17:15 -550.454384 0.000116 BFGS: 9997 03:17:16 -550.454384 0.000116 BFGS: 9998 03:17:16 -550.454384 0.000116 BFGS: 9999 03:17:17 -550.454384 0.000116 BFGS: 10000 03:17:17 -550.454384 0.000116 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00010735886902847712 eV/Angstrom Maximum stress component: 2.5920442141463156e-06 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.31965181e-01 2.20918437e-32] [0.00000000e+00 2.68034819e-01 2.84270047e-33] [3.79197910e-01 0.00000000e+00 1.81294569e-01] [6.20802090e-01 0.00000000e+00 8.18705431e-01] [5.74895546e-01 0.00000000e+00 4.00863870e-01] [4.25104454e-01 3.46088763e-33 5.99136130e-01] [9.62687089e-01 0.00000000e+00 1.04875957e-01] [3.73129113e-02 0.00000000e+00 8.95124043e-01] [6.49718856e-01 0.00000000e+00 1.19815206e-01] [3.50281144e-01 0.00000000e+00 8.80184794e-01] [3.52634117e-01 5.00000000e-01 3.98826748e-01] [6.47365883e-01 5.00000000e-01 6.01173252e-01] [7.67418905e-01 5.00000000e-01 2.68347096e-01] [2.32581095e-01 5.00000000e-01 7.31652904e-01] [7.80310523e-01 5.00000000e-01 9.32568574e-01] [2.19689477e-01 5.00000000e-01 6.74314259e-02] [5.34002389e-01 3.10555059e-01 3.77597542e-01] [4.65997611e-01 3.10555059e-01 6.22402458e-01] [4.65997611e-01 6.89444941e-01 6.22402458e-01] [5.34002389e-01 6.89444941e-01 3.77597542e-01] [7.44242890e-01 8.13673488e-01 3.07866643e-01] [2.55757110e-01 8.13673488e-01 6.92133357e-01] [2.55757110e-01 1.86326512e-01 6.92133357e-01] [7.44242890e-01 1.86326512e-01 3.07866643e-01] [1.43626149e-01 8.09451601e-01 9.85198294e-02] [8.56373851e-01 8.09451601e-01 9.01480171e-01] [8.56373851e-01 1.90548399e-01 9.01480171e-01] [1.43626149e-01 1.90548399e-01 9.85198294e-02] [3.55249231e-01 8.05371948e-01 3.29356236e-01] [6.44750769e-01 8.05371948e-01 6.70643764e-01] [6.44750769e-01 1.94628052e-01 6.70643764e-01] [3.55249231e-01 1.94628052e-01 3.29356236e-01] [2.94328520e-01 6.96111093e-01 1.82282440e-01] [7.05671480e-01 6.96111093e-01 8.17717560e-01] [7.05671480e-01 3.03888907e-01 8.17717560e-01] [2.94328520e-01 3.03888907e-01 1.82282440e-01] [5.13363603e-01 2.59416280e-01 1.73046651e-01] [4.86636397e-01 2.59416280e-01 8.26953349e-01] [4.86636397e-01 7.40583720e-01 8.26953349e-01] [5.13363603e-01 7.40583720e-01 1.73046651e-01] [7.36442177e-01 2.90862686e-01 1.40338964e-01] [2.63557823e-01 2.90862686e-01 8.59661036e-01] [2.63557823e-01 7.09137314e-01 8.59661036e-01] [7.36442177e-01 7.09137314e-01 1.40338964e-01] [9.33128972e-01 2.93662610e-01 1.84742955e-01] [6.68710281e-02 2.93662610e-01 8.15257045e-01] [6.68710281e-02 7.06337390e-01 8.15257045e-01] [9.33128972e-01 7.06337390e-01 1.84742955e-01] [6.45013258e-01 2.45005355e-01 9.99694938e-01] [3.54986742e-01 2.45005355e-01 3.05062272e-04] [3.54986742e-01 7.54994645e-01 3.05062272e-04] [6.45013258e-01 7.54994645e-01 9.99694938e-01] [3.44470844e-01 2.36033010e-01 5.08257082e-01] [6.55529156e-01 2.36033010e-01 4.91742918e-01] [6.55529156e-01 7.63966990e-01 4.91742918e-01] [3.44470844e-01 7.63966990e-01 5.08257082e-01] [6.35730019e-01 1.97469450e-01 1.07549030e-01] [3.64269981e-01 1.97469450e-01 8.92450970e-01] [3.64269981e-01 8.02530550e-01 8.92450970e-01] [6.35730019e-01 8.02530550e-01 1.07549030e-01] [3.84893237e-01 8.10639432e-01 2.16528546e-01] [6.15106763e-01 8.10639432e-01 7.83471454e-01] [6.15106763e-01 1.89360568e-01 7.83471454e-01] [3.84893237e-01 1.89360568e-01 2.16528546e-01] [3.95988896e-01 3.10009394e-01 4.03528287e-01] [6.04011104e-01 3.10009394e-01 5.96471713e-01] [6.04011104e-01 6.89990606e-01 5.96471713e-01] [3.95988896e-01 6.89990606e-01 4.03528287e-01] [6.29447807e-01 8.15998081e-01 3.93989192e-01] [3.70552193e-01 8.15998081e-01 6.06010808e-01] [3.70552193e-01 1.84001919e-01 6.06010808e-01] [6.29447807e-01 1.84001919e-01 3.93989192e-01] [7.95564849e-01 3.16560165e-01 2.24814137e-01] [2.04435151e-01 3.16560165e-01 7.75185863e-01] [2.04435151e-01 6.83439835e-01 7.75185863e-01] [7.95564849e-01 6.83439835e-01 2.24814137e-01] [1.06522741e-02 8.11571929e-01 9.73871283e-02] [9.89347726e-01 8.11571929e-01 9.02612872e-01] [9.89347726e-01 1.88428071e-01 9.02612872e-01] [1.06522741e-02 1.88428071e-01 9.73871283e-02] [7.47048631e-01 6.88472715e-01 9.12422686e-01] [2.52951369e-01 6.88472715e-01 8.75773142e-02] [2.52951369e-01 3.11527285e-01 8.75773142e-02] [7.47048631e-01 3.11527285e-01 9.12422686e-01]] cellpar = Cell([[12.066917155782686, -3.605140767435349e-19, -0.00710286607280895], [-2.3202113447320445e-19, 8.013375230640376, -1.0956667664345213e-17], [4.004006080339275, -1.9043456235851635e-17, 14.225145928270827]]) forces = [[-6.10073349e-25 2.10702645e-05 -2.88093193e-23] [ 6.10073349e-25 -2.10702645e-05 2.88093193e-23] [-3.19076840e-05 -2.08332132e-25 8.92117504e-07] [ 3.19076840e-05 2.08332132e-25 -8.92117504e-07] [ 1.04298733e-05 6.86527332e-23 -5.18555923e-05] [-1.04298733e-05 -6.86527332e-23 5.18555923e-05] [ 3.36944693e-05 -5.48568313e-23 4.04663336e-05] [-3.36944693e-05 5.48568313e-23 -4.04663336e-05] [ 9.73990047e-06 2.01139896e-23 -1.53468084e-05] [-9.73990047e-06 -2.01139896e-23 1.53468084e-05] [ 9.19157057e-06 -2.26513240e-23 1.68180731e-05] [-9.19157057e-06 2.26513240e-23 -1.68180731e-05] [ 5.32003694e-05 1.41165672e-22 -1.07358869e-04] [-5.32003694e-05 -1.41165672e-22 1.07358869e-04] [-3.71519311e-05 5.13818709e-23 -3.77740583e-05] [ 3.71519311e-05 -5.13818709e-23 3.77740583e-05] [ 9.54517168e-06 1.20728336e-05 -2.87732909e-05] [-9.54517168e-06 1.20728336e-05 2.87732909e-05] [-9.54517168e-06 -1.20728336e-05 2.87732909e-05] [ 9.54517168e-06 -1.20728336e-05 -2.87732909e-05] [-5.96950604e-06 3.29487050e-05 3.38291301e-05] [ 5.96950604e-06 3.29487050e-05 -3.38291301e-05] [ 5.96950604e-06 -3.29487050e-05 -3.38291301e-05] [-5.96950604e-06 -3.29487050e-05 3.38291301e-05] [-1.53848837e-05 -1.99791087e-05 2.81817003e-05] [ 1.53848837e-05 -1.99791087e-05 -2.81817003e-05] [ 1.53848837e-05 1.99791087e-05 -2.81817003e-05] [-1.53848837e-05 1.99791087e-05 2.81817003e-05] [ 6.47983771e-07 9.95406096e-06 -1.20361086e-05] [-6.47983771e-07 9.95406096e-06 1.20361086e-05] [-6.47983771e-07 -9.95406096e-06 1.20361086e-05] [ 6.47983771e-07 -9.95406096e-06 -1.20361086e-05] [ 5.19155806e-06 1.56262036e-05 -2.34180305e-05] [-5.19155806e-06 1.56262036e-05 2.34180305e-05] [-5.19155806e-06 -1.56262036e-05 2.34180305e-05] [ 5.19155806e-06 -1.56262036e-05 -2.34180305e-05] [ 1.56375678e-05 -4.34601859e-07 -1.40852744e-05] [-1.56375678e-05 -4.34601859e-07 1.40852744e-05] [-1.56375678e-05 4.34601859e-07 1.40852744e-05] [ 1.56375678e-05 4.34601859e-07 -1.40852744e-05] [ 6.34636517e-06 1.04819924e-05 -6.82280094e-06] [-6.34636517e-06 1.04819924e-05 6.82280094e-06] [-6.34636517e-06 -1.04819924e-05 6.82280094e-06] [ 6.34636517e-06 -1.04819924e-05 -6.82280094e-06] [-2.74327112e-05 -3.66052756e-05 -5.64009888e-06] [ 2.74327112e-05 -3.66052756e-05 5.64009888e-06] [ 2.74327112e-05 3.66052756e-05 5.64009888e-06] [-2.74327112e-05 3.66052756e-05 -5.64009888e-06] [ 2.30992577e-05 -1.04609626e-05 3.56212574e-06] [-2.30992577e-05 -1.04609626e-05 -3.56212574e-06] [-2.30992577e-05 1.04609626e-05 -3.56212574e-06] [ 2.30992577e-05 1.04609626e-05 3.56212574e-06] [-6.71231591e-06 -1.49978136e-05 2.95246675e-05] [ 6.71231591e-06 -1.49978136e-05 -2.95246675e-05] [ 6.71231591e-06 1.49978136e-05 -2.95246675e-05] [-6.71231591e-06 1.49978136e-05 2.95246675e-05] [ 3.11942708e-05 2.47331863e-05 4.33869925e-06] [-3.11942708e-05 2.47331863e-05 -4.33869925e-06] [-3.11942708e-05 -2.47331863e-05 -4.33869925e-06] [ 3.11942708e-05 -2.47331863e-05 4.33869925e-06] [ 1.60327109e-05 -2.48089264e-06 -4.54579603e-06] [-1.60327109e-05 -2.48089264e-06 4.54579603e-06] [-1.60327109e-05 2.48089264e-06 4.54579603e-06] [ 1.60327109e-05 2.48089264e-06 -4.54579603e-06] [-4.97777454e-07 -3.22049670e-05 2.53990998e-05] [ 4.97777454e-07 -3.22049670e-05 -2.53990998e-05] [ 4.97777454e-07 3.22049670e-05 -2.53990998e-05] [-4.97777454e-07 3.22049670e-05 2.53990998e-05] [ 1.65360280e-06 7.83064939e-06 2.08181330e-05] [-1.65360280e-06 7.83064939e-06 -2.08181330e-05] [-1.65360280e-06 -7.83064939e-06 -2.08181330e-05] [ 1.65360280e-06 -7.83064939e-06 2.08181330e-05] [-1.97594646e-05 -1.15652724e-05 1.47587565e-05] [ 1.97594646e-05 -1.15652724e-05 -1.47587565e-05] [ 1.97594646e-05 1.15652724e-05 -1.47587565e-05] [-1.97594646e-05 1.15652724e-05 1.47587565e-05] [ 1.85762001e-05 1.62552599e-05 7.68844236e-06] [-1.85762001e-05 1.62552599e-05 -7.68844236e-06] [-1.85762001e-05 -1.62552599e-05 -7.68844236e-06] [ 1.85762001e-05 -1.62552599e-05 7.68844236e-06] [ 1.65745191e-06 1.45634792e-05 1.53174055e-05] [-1.65745191e-06 1.45634792e-05 -1.53174055e-05] [-1.65745191e-06 -1.45634792e-05 -1.53174055e-05] [ 1.65745191e-06 -1.45634792e-05 1.53174055e-05]] stress = [ 2.33151527e-06 1.74757406e-06 2.59204421e-06 -5.67226932e-26 -2.53181093e-06 3.31184190e-26] energy per atom = -6.457021759012719 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0