element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/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: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 23:55:31 -577.057598 90.650616 BFGS: 1 23:55:31 -588.987378 90.763143 BFGS: 2 23:55:32 -592.081563 88.536897 BFGS: 3 23:55:32 -594.773345 87.655465 BFGS: 4 23:55:32 -596.208447 86.830917 BFGS: 5 23:55:33 -597.126002 87.102518 BFGS: 6 23:55:33 -597.189768 85.251806 BFGS: 7 23:55:33 -598.160398 85.751981 BFGS: 8 23:55:33 -599.632640 84.932082 BFGS: 9 23:55:34 -600.771265 83.901440 BFGS: 10 23:55:34 -602.031808 83.100265 BFGS: 11 23:55:34 -603.446458 82.310045 BFGS: 12 23:55:34 -604.788451 80.476604 BFGS: 13 23:55:34 -607.101448 79.713466 BFGS: 14 23:55:34 -608.765003 78.994179 BFGS: 15 23:55:34 -609.975168 78.309688 BFGS: 16 23:55:34 -610.878247 77.653859 BFGS: 17 23:55:35 -611.581490 77.022711 BFGS: 18 23:55:35 -612.161844 77.474793 BFGS: 19 23:55:35 -612.259259 76.881766 BFGS: 20 23:55:36 -612.387845 76.305673 BFGS: 21 23:55:36 -612.542664 75.746289 BFGS: 22 23:55:37 -612.717661 74.248499 BFGS: 23 23:55:37 -613.686538 73.853970 BFGS: 24 23:55:37 -614.412552 74.521757 BFGS: 25 23:55:37 -614.472660 73.058144 BFGS: 26 23:55:38 -615.365243 72.665829 BFGS: 27 23:55:38 -615.957622 72.275972 BFGS: 28 23:55:38 -616.363434 71.888324 BFGS: 29 23:55:39 -616.652803 71.502385 BFGS: 30 23:55:39 -616.872538 71.117505 BFGS: 31 23:55:40 -617.056244 70.733128 BFGS: 32 23:55:40 -617.228266 70.348962 BFGS: 33 23:55:41 -617.405157 69.965112 BFGS: 34 23:55:41 -617.596250 69.581969 BFGS: 35 23:55:41 -617.804309 69.199964 BFGS: 36 23:55:41 -618.026774 68.819317 BFGS: 37 23:55:42 -618.256424 68.439922 BFGS: 38 23:55:42 -618.483567 68.061704 BFGS: 39 23:55:43 -618.698597 67.684486 BFGS: 40 23:55:43 -618.893620 67.308099 BFGS: 41 23:55:44 -619.062143 66.932335 BFGS: 42 23:55:44 -619.199666 66.557096 BFGS: 43 23:55:45 -619.303093 66.182378 BFGS: 44 23:55:45 -619.370439 65.211357 BFGS: 45 23:55:45 -619.735742 64.842310 BFGS: 46 23:55:46 -619.974492 64.472708 BFGS: 47 23:55:46 -620.116215 64.691122 BFGS: 48 23:55:46 -619.930136 65.087115 BFGS: 49 23:55:47 -619.464939 63.333593 BFGS: 50 23:55:47 -619.794932 62.948516 BFGS: 51 23:55:47 -619.955871 62.562890 BFGS: 52 23:55:47 -619.994120 63.449744 BFGS: 53 23:55:48 -619.587956 61.777615 BFGS: 54 23:55:48 -619.818360 61.381742 BFGS: 55 23:55:48 -619.882436 61.554024 BFGS: 56 23:55:48 -619.603894 60.585341 BFGS: 57 23:55:48 -619.548518 60.186602 BFGS: 58 23:55:49 -619.367788 59.787727 BFGS: 59 23:55:49 -619.095088 59.388877 BFGS: 60 23:55:49 -618.753271 58.990006 BFGS: 61 23:55:49 -618.358775 59.146408 BFGS: 62 23:55:49 -617.773042 58.190675 BFGS: 63 23:55:50 -617.431428 57.790953 BFGS: 64 23:55:50 -617.018223 57.390852 BFGS: 65 23:55:50 -616.552958 56.990184 BFGS: 66 23:55:50 -616.049273 57.133628 BFGS: 67 23:55:50 -615.380755 56.187411 BFGS: 68 23:55:51 -614.945611 57.016850 BFGS: 69 23:55:51 -614.256977 55.924750 BFGS: 70 23:55:52 -613.859219 55.523395 BFGS: 71 23:55:52 -613.370402 54.586929 BFGS: 72 23:55:53 -613.035281 54.186597 BFGS: 73 23:55:53 -612.592336 53.785527 BFGS: 74 23:55:53 -612.077717 53.915425 BFGS: 75 23:55:54 -611.382252 52.994597 BFGS: 76 23:55:54 -610.876927 52.603677 BFGS: 77 23:55:54 -610.306629 52.740268 BFGS: 78 23:55:54 -609.565193 51.836824 BFGS: 79 23:55:54 -609.013309 51.457227 BFGS: 80 23:55:55 -608.395700 51.599459 BFGS: 81 23:55:55 -607.612513 50.711693 BFGS: 82 23:55:55 -607.015665 50.342265 BFGS: 83 23:55:55 -606.349751 49.977020 BFGS: 84 23:55:55 -605.636471 49.615770 BFGS: 85 23:55:56 -604.888717 49.258341 BFGS: 86 23:55:56 -604.115183 48.904590 BFGS: 87 23:55:56 -603.321822 49.060666 BFGS: 88 23:55:56 -602.416155 48.206667 BFGS: 89 23:55:56 -601.686804 47.860223 BFGS: 90 23:55:56 -600.908169 47.516938 BFGS: 91 23:55:57 -600.094815 48.375663 BFGS: 92 23:55:57 -599.137200 46.835909 BFGS: 93 23:55:57 -598.569500 46.493240 BFGS: 94 23:55:57 -597.890280 46.153520 BFGS: 95 23:55:57 -597.136222 46.935259 BFGS: 96 23:55:57 -596.215574 45.480942 BFGS: 97 23:55:57 -595.601363 45.145953 BFGS: 98 23:55:57 -594.895015 44.821518 BFGS: 99 23:55:58 -594.128715 44.046414 BFGS: 100 23:55:58 -593.437831 45.091887 BFGS: 101 23:55:58 -592.579032 43.444575 BFGS: 102 23:55:59 -592.035733 43.142157 BFGS: 103 23:55:59 -591.395772 42.845475 BFGS: 104 23:56:00 -590.694847 42.553948 BFGS: 105 23:56:00 -589.955378 42.267112 BFGS: 106 23:56:00 -589.192744 41.984636 BFGS: 107 23:56:01 -588.416907 41.162934 BFGS: 108 23:56:01 -587.747056 40.933031 BFGS: 109 23:56:01 -587.051420 40.705599 BFGS: 110 23:56:01 -586.341635 40.480600 BFGS: 111 23:56:01 -585.625779 40.257940 BFGS: 112 23:56:02 -584.909915 40.037493 BFGS: 113 23:56:02 -584.198192 39.819212 BFGS: 114 23:56:02 -583.494004 39.603003 BFGS: 115 23:56:02 -582.799813 39.388837 BFGS: 116 23:56:02 -582.117141 39.176681 BFGS: 117 23:56:03 -581.447536 38.966440 BFGS: 118 23:56:03 -580.792094 38.758112 BFGS: 119 23:56:03 -580.151442 38.551636 BFGS: 120 23:56:03 -579.526151 38.346998 BFGS: 121 23:56:04 -578.916384 38.144192 BFGS: 122 23:56:04 -578.322523 37.943212 BFGS: 123 23:56:04 -577.744650 37.744018 BFGS: 124 23:56:04 -577.182439 37.546662 BFGS: 125 23:56:05 -576.636251 37.351039 BFGS: 126 23:56:05 -576.105384 37.157234 BFGS: 127 23:56:05 -575.590050 36.965236 BFGS: 128 23:56:05 -575.089435 36.774969 BFGS: 129 23:56:06 -574.603759 36.586459 BFGS: 130 23:56:06 -574.132092 36.399809 BFGS: 131 23:56:06 -573.674338 36.214919 BFGS: 132 23:56:06 -573.229617 36.031815 BFGS: 133 23:56:07 -572.797676 35.850477 BFGS: 134 23:56:07 -572.377826 35.670898 BFGS: 135 23:56:07 -571.969557 35.493074 BFGS: 136 23:56:07 -571.572109 35.317072 BFGS: 137 23:56:07 -571.184886 35.142809 BFGS: 138 23:56:08 -570.807342 34.970272 BFGS: 139 23:56:08 -570.438546 34.799475 BFGS: 140 23:56:08 -570.078058 34.630363 BFGS: 141 23:56:08 -569.725004 34.462934 BFGS: 142 23:56:09 -569.378714 34.297214 BFGS: 143 23:56:09 -569.038568 34.133136 BFGS: 144 23:56:09 -568.703790 33.970661 BFGS: 145 23:56:09 -568.373805 33.809858 BFGS: 146 23:56:10 -568.047835 33.650600 BFGS: 147 23:56:10 -567.725334 33.492942 BFGS: 148 23:56:10 -567.405446 33.336826 BFGS: 149 23:56:10 -567.087832 33.182217 BFGS: 150 23:56:10 -566.771908 33.029075 BFGS: 151 23:56:11 -566.456966 32.877379 BFGS: 152 23:56:11 -566.142754 32.727086 BFGS: 153 23:56:11 -565.828484 32.578207 BFGS: 154 23:56:11 -565.514047 32.430654 BFGS: 155 23:56:11 -565.198786 32.284457 BFGS: 156 23:56:11 -564.882476 32.139551 BFGS: 157 23:56:11 -564.564673 31.995892 BFGS: 158 23:56:11 -564.245105 31.853467 BFGS: 159 23:56:12 -563.923753 31.712165 BFGS: 160 23:56:12 -563.599987 31.572088 BFGS: 161 23:56:12 -563.273751 31.433171 BFGS: 162 23:56:12 -562.944885 31.295344 BFGS: 163 23:56:12 -562.613317 31.158561 BFGS: 164 23:56:12 -562.278695 31.022823 BFGS: 165 23:56:12 -561.941068 30.888092 BFGS: 166 23:56:12 -561.600266 30.754336 BFGS: 167 23:56:12 -561.256125 30.621522 BFGS: 168 23:56:12 -560.908614 30.489596 BFGS: 169 23:56:13 -560.557765 30.358551 BFGS: 170 23:56:13 -560.203399 30.228346 BFGS: 171 23:56:13 -559.845634 30.098941 BFGS: 172 23:56:13 -559.485197 30.752636 BFGS: 173 23:56:13 -559.083278 29.839210 BFGS: 174 23:56:13 -558.755791 29.706784 BFGS: 175 23:56:13 -558.417085 29.575099 BFGS: 176 23:56:13 -558.068006 29.444177 BFGS: 177 23:56:13 -557.709371 29.314014 BFGS: 178 23:56:13 -557.342156 29.184558 BFGS: 179 23:56:14 -556.966921 29.055718 BFGS: 180 23:56:14 -556.584055 28.927545 BFGS: 181 23:56:14 -556.194046 28.800010 BFGS: 182 23:56:14 -555.797270 28.673100 BFGS: 183 23:56:14 -555.393908 28.546749 BFGS: 184 23:56:14 -554.984090 28.110882 BFGS: 185 23:56:14 -554.595455 27.984527 BFGS: 186 23:56:14 -554.197939 27.858718 BFGS: 187 23:56:15 -553.792036 27.733493 BFGS: 188 23:56:15 -553.378386 27.608759 BFGS: 189 23:56:15 -552.957439 27.484442 BFGS: 190 23:56:15 -552.529560 27.360605 BFGS: 191 23:56:15 -552.095047 27.237158 BFGS: 192 23:56:16 -551.654244 27.114049 BFGS: 193 23:56:16 -551.207279 26.991305 BFGS: 194 23:56:16 -550.754359 26.868867 BFGS: 195 23:56:17 -550.295823 26.746699 BFGS: 196 23:56:17 -549.831517 26.624800 BFGS: 197 23:56:17 -549.361850 26.503089 BFGS: 198 23:56:17 -548.886653 26.381643 BFGS: 199 23:56:17 -548.406205 26.260325 BFGS: 200 23:56:17 -547.920516 26.139168 BFGS: 201 23:56:17 -547.429604 26.018166 BFGS: 202 23:56:17 -546.933865 25.897249 BFGS: 203 23:56:18 -546.432893 25.776449 BFGS: 204 23:56:18 -545.927197 25.655717 BFGS: 205 23:56:18 -545.416628 25.534980 BFGS: 206 23:56:18 -544.901577 25.414274 BFGS: 207 23:56:18 -544.381943 25.293511 BFGS: 208 23:56:19 -543.857878 25.172662 BFGS: 209 23:56:19 -543.329392 25.051757 BFGS: 210 23:56:19 -542.796940 24.930700 BFGS: 211 23:56:19 -542.260664 24.809413 BFGS: 212 23:56:20 -541.720530 24.687948 BFGS: 213 23:56:20 -541.176961 24.566174 BFGS: 214 23:56:20 -540.630116 24.444137 BFGS: 215 23:56:20 -540.080160 24.321717 BFGS: 216 23:56:21 -539.527502 24.198853 BFGS: 217 23:56:21 -538.972389 24.075513 BFGS: 218 23:56:21 -538.415039 23.951661 BFGS: 219 23:56:21 -537.855809 23.827194 BFGS: 220 23:56:21 -537.295151 23.702027 BFGS: 221 23:56:21 -536.732969 23.576167 BFGS: 222 23:56:22 -536.169600 23.449526 BFGS: 223 23:56:22 -535.605402 23.322022 BFGS: 224 23:56:22 -535.040447 23.193570 BFGS: 225 23:56:22 -534.474973 23.064122 BFGS: 226 23:56:23 -533.908807 22.933634 BFGS: 227 23:56:23 -533.342061 22.802021 BFGS: 228 23:56:23 -532.774556 22.669143 BFGS: 229 23:56:23 -532.205832 22.535118 BFGS: 230 23:56:23 -531.635584 22.426889 BFGS: 231 23:56:24 -531.063271 22.335805 BFGS: 232 23:56:24 -530.488159 22.244855 BFGS: 233 23:56:24 -529.909319 22.154077 BFGS: 234 23:56:24 -529.325871 22.063333 BFGS: 235 23:56:25 -528.736226 21.972808 BFGS: 236 23:56:25 -528.138909 21.882489 BFGS: 237 23:56:25 -527.532210 21.792254 BFGS: 238 23:56:25 -526.914215 21.702166 BFGS: 239 23:56:26 -526.282688 21.612184 BFGS: 240 23:56:26 -525.635329 21.522269 BFGS: 241 23:56:26 -524.969636 21.432363 BFGS: 242 23:56:26 -524.282940 21.342418 BFGS: 243 23:56:26 -523.572309 21.252377 BFGS: 244 23:56:27 -522.835120 21.162189 BFGS: 245 23:56:27 -522.068357 21.071781 BFGS: 246 23:56:27 -521.269320 20.981029 BFGS: 247 23:56:27 -520.435615 20.889823 BFGS: 248 23:56:27 -519.565080 20.797996 BFGS: 249 23:56:28 -518.655638 20.705428 BFGS: 250 23:56:28 -517.723173 20.613582 BFGS: 251 23:56:28 -516.774407 20.522868 BFGS: 252 23:56:29 -515.811861 20.433072 BFGS: 253 23:56:29 -514.838343 20.343911 BFGS: 254 23:56:29 -513.856427 20.255408 BFGS: 255 23:56:29 -512.869558 20.167284 BFGS: 256 23:56:30 -511.880871 20.079352 BFGS: 257 23:56:30 -510.893269 19.991417 BFGS: 258 23:56:30 -509.909734 19.903378 BFGS: 259 23:56:30 -508.932925 19.815002 BFGS: 260 23:56:30 -507.965367 19.726208 BFGS: 261 23:56:31 -507.009455 19.636794 BFGS: 262 23:56:31 -506.066831 19.546677 BFGS: 263 23:56:31 -505.139222 19.455730 BFGS: 264 23:56:31 -504.227885 19.363863 BFGS: 265 23:56:32 -503.333948 19.270991 BFGS: 266 23:56:32 -502.458139 19.177049 BFGS: 267 23:56:32 -501.601081 19.081953 BFGS: 268 23:56:32 -500.762962 18.985716 BFGS: 269 23:56:33 -499.944175 18.888266 BFGS: 270 23:56:33 -499.144434 18.789634 BFGS: 271 23:56:33 -498.363657 18.689773 BFGS: 272 23:56:33 -497.601541 18.588648 BFGS: 273 23:56:33 -496.857661 18.515589 BFGS: 274 23:56:34 -496.131422 18.474371 BFGS: 275 23:56:34 -495.422364 18.432936 BFGS: 276 23:56:34 -494.729703 18.391265 BFGS: 277 23:56:34 -494.053023 18.349273 BFGS: 278 23:56:35 -493.391040 18.028138 BFGS: 279 23:56:35 -492.767836 17.985529 BFGS: 280 23:56:35 -492.157128 17.942419 BFGS: 281 23:56:36 -491.558643 17.898789 BFGS: 282 23:56:36 -490.971568 17.854620 BFGS: 283 23:56:36 -490.395320 17.809918 BFGS: 284 23:56:36 -489.829476 17.764642 BFGS: 285 23:56:36 -489.273235 17.718806 BFGS: 286 23:56:37 -488.726078 17.672380 BFGS: 287 23:56:37 -488.187476 17.625339 BFGS: 288 23:56:37 -487.656925 17.577613 BFGS: 289 23:56:38 -487.133521 17.529307 BFGS: 290 23:56:38 -486.616929 17.480352 BFGS: 291 23:56:38 -486.106571 17.430702 BFGS: 292 23:56:38 -485.601869 17.380391 BFGS: 293 23:56:38 -485.102243 17.329347 BFGS: 294 23:56:39 -484.606758 16.924964 BFGS: 295 23:56:39 -484.141548 16.873305 BFGS: 296 23:56:39 -483.677271 16.820783 BFGS: 297 23:56:39 -483.213304 16.767456 BFGS: 298 23:56:39 -482.749292 16.713305 BFGS: 299 23:56:39 -482.284661 16.658338 BFGS: 300 23:56:40 -481.818791 16.602604 BFGS: 301 23:56:40 -481.351412 16.546127 BFGS: 302 23:56:40 -480.881909 16.488895 BFGS: 303 23:56:40 -480.409787 16.430921 BFGS: 304 23:56:40 -479.934630 16.372217 BFGS: 305 23:56:40 -479.456023 16.312803 BFGS: 306 23:56:40 -478.973657 16.252659 BFGS: 307 23:56:41 -478.487133 16.191815 BFGS: 308 23:56:41 -477.996218 16.130333 BFGS: 309 23:56:41 -477.500837 16.068188 BFGS: 310 23:56:41 -477.000964 16.005357 BFGS: 311 23:56:41 -476.496539 15.941919 BFGS: 312 23:56:41 -475.987791 15.877855 BFGS: 313 23:56:41 -475.475001 15.813149 BFGS: 314 23:56:41 -474.958807 15.747852 BFGS: 315 23:56:42 -474.439538 15.681963 BFGS: 316 23:56:42 -473.917923 15.615477 BFGS: 317 23:56:42 -473.394812 15.548406 BFGS: 318 23:56:42 -472.870994 15.480793 BFGS: 319 23:56:42 -472.347491 15.412634 BFGS: 320 23:56:42 -471.825212 15.343931 BFGS: 321 23:56:42 -471.305157 15.274725 BFGS: 322 23:56:42 -470.788315 15.205026 BFGS: 323 23:56:43 -470.275712 15.134846 BFGS: 324 23:56:43 -469.768219 15.064242 BFGS: 325 23:56:43 -469.266759 14.993186 BFGS: 326 23:56:43 -468.771995 14.921805 BFGS: 327 23:56:43 -468.284627 14.850094 BFGS: 328 23:56:43 -467.805417 14.778091 BFGS: 329 23:56:43 -467.334573 14.705815 BFGS: 330 23:56:43 -466.872490 14.633385 BFGS: 331 23:56:44 -466.419361 14.560821 BFGS: 332 23:56:44 -465.975451 14.488173 BFGS: 333 23:56:44 -465.540618 14.415499 BFGS: 334 23:56:44 -465.114629 14.342860 BFGS: 335 23:56:44 -464.697447 14.270251 BFGS: 336 23:56:44 -464.288349 14.197818 BFGS: 337 23:56:44 -463.886834 14.125586 BFGS: 338 23:56:45 -463.491965 14.053611 BFGS: 339 23:56:45 -463.102965 13.981879 BFGS: 340 23:56:45 -462.718610 13.910461 BFGS: 341 23:56:45 -462.337521 13.839410 BFGS: 342 23:56:45 -461.958172 13.768718 BFGS: 343 23:56:45 -461.578720 13.698401 BFGS: 344 23:56:45 -461.197375 13.628454 BFGS: 345 23:56:46 -460.811922 13.558878 BFGS: 346 23:56:46 -460.420137 13.489678 BFGS: 347 23:56:47 -460.019747 13.420837 BFGS: 348 23:56:47 -459.608145 13.352329 BFGS: 349 23:56:47 -459.182407 12.931041 BFGS: 350 23:56:48 -458.754359 12.863338 BFGS: 351 23:56:48 -458.310116 12.796200 BFGS: 352 23:56:49 -457.847476 12.729616 BFGS: 353 23:56:49 -457.364040 12.663643 BFGS: 354 23:56:50 -456.857938 12.598277 BFGS: 355 23:56:50 -456.327492 12.533490 BFGS: 356 23:56:51 -455.770933 12.469377 BFGS: 357 23:56:51 -455.187121 12.405923 BFGS: 358 23:56:52 -454.575149 12.343140 BFGS: 359 23:56:52 -453.946759 12.282201 BFGS: 360 23:56:53 -453.312351 12.223877 BFGS: 361 23:56:53 -452.674222 12.168038 BFGS: 362 23:56:54 -452.034589 12.114586 BFGS: 363 23:56:54 -451.395511 12.063359 BFGS: 364 23:56:55 -450.758928 12.014211 BFGS: 365 23:56:55 -450.126401 11.966978 BFGS: 366 23:56:56 -449.499301 11.921568 BFGS: 367 23:56:56 -448.878787 11.877796 BFGS: 368 23:56:57 -448.265760 11.835532 BFGS: 369 23:56:57 -447.660940 11.794636 BFGS: 370 23:56:58 -447.064796 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-231.552537 0.014412 BFGS: 9901 00:18:02 -231.444015 0.021517 BFGS: 9902 00:18:02 -231.503984 0.020527 BFGS: 9903 00:18:02 -231.612430 0.015464 BFGS: 9904 00:18:02 -231.555654 0.014467 BFGS: 9905 00:18:02 -231.447138 0.021465 BFGS: 9906 00:18:02 -231.505790 0.016189 BFGS: 9907 00:18:03 -231.478818 0.020943 BFGS: 9908 00:18:03 -231.493252 0.020704 BFGS: 9909 00:18:03 -231.601686 0.015276 BFGS: 9910 00:18:03 -231.546092 0.014299 BFGS: 9911 00:18:03 -231.437600 0.021623 BFGS: 9912 00:18:03 -231.497263 0.016045 BFGS: 9913 00:18:03 -231.469351 0.015574 BFGS: 9914 00:18:03 -231.358867 0.021728 BFGS: 9915 00:18:03 -231.249501 0.024700 BFGS: 9916 00:18:03 -231.312483 0.023675 BFGS: 9917 00:18:03 -231.422892 0.021864 BFGS: 9918 00:18:03 -231.533149 0.020043 BFGS: 9919 00:18:03 -231.641526 0.015977 BFGS: 9920 00:18:04 -231.580903 0.037729 BFGS: 9921 00:18:04 -231.473108 0.021035 BFGS: 9922 00:18:04 -231.508689 0.020448 BFGS: 9923 00:18:04 -231.617211 0.015548 BFGS: 9924 00:18:04 -231.559892 0.014541 BFGS: 9925 00:18:04 -231.450347 0.015255 BFGS: 9926 00:18:04 -231.340885 0.023208 BFGS: 9927 00:18:04 -231.406401 0.014516 BFGS: 9928 00:18:04 -231.382597 0.022525 BFGS: 9929 00:18:04 -231.397732 0.022277 BFGS: 9930 00:18:04 -231.508133 0.020457 BFGS: 9931 00:18:04 -231.616623 0.015537 BFGS: 9932 00:18:04 -231.558496 0.037333 BFGS: 9933 00:18:04 -231.450577 0.021406 BFGS: 9934 00:18:05 -231.487691 0.020795 BFGS: 9935 00:18:05 -231.596326 0.015179 BFGS: 9936 00:18:05 -231.542847 0.019882 BFGS: 9937 00:18:05 -231.566348 0.037471 BFGS: 9938 00:18:05 -231.548769 0.014346 BFGS: 9939 00:18:05 -231.536990 0.019979 BFGS: 9940 00:18:05 -231.543745 0.019867 BFGS: 9941 00:18:05 -231.652168 0.016164 BFGS: 9942 00:18:05 -231.591125 0.015089 BFGS: 9943 00:18:05 -231.482621 0.020879 BFGS: 9944 00:18:05 -231.537264 0.024564 BFGS: 9945 00:18:05 -231.505678 0.020498 BFGS: 9946 00:18:05 -231.518841 0.020280 BFGS: 9947 00:18:05 -231.627238 0.015726 BFGS: 9948 00:18:05 -231.568943 0.014700 BFGS: 9949 00:18:05 -231.460484 0.021245 BFGS: 9950 00:18:06 -231.518594 0.020284 BFGS: 9951 00:18:06 -231.626982 0.015721 BFGS: 9952 00:18:06 -231.568748 0.014697 BFGS: 9953 00:18:06 -231.459317 0.015405 BFGS: 9954 00:18:06 -231.349957 0.023061 BFGS: 9955 00:18:06 -231.415362 0.021988 BFGS: 9956 00:18:06 -231.524634 0.016509 BFGS: 9957 00:18:06 -231.474273 0.021017 BFGS: 9958 00:18:06 -231.500374 0.020585 BFGS: 9959 00:18:06 -231.608754 0.015401 BFGS: 9960 00:18:06 -231.552467 0.014412 BFGS: 9961 00:18:06 -231.444034 0.021516 BFGS: 9962 00:18:06 -231.502892 0.016141 BFGS: 9963 00:18:06 -231.475906 0.020990 BFGS: 9964 00:18:06 -231.490397 0.020750 BFGS: 9965 00:18:06 -231.598763 0.015225 BFGS: 9966 00:18:07 -231.545299 0.019841 BFGS: 9967 00:18:07 -231.569552 0.014711 BFGS: 9968 00:18:07 -231.556178 0.014477 BFGS: 9969 00:18:07 -231.447769 0.021455 BFGS: 9970 00:18:07 -231.507206 0.020473 BFGS: 9971 00:18:07 -231.614785 0.038328 BFGS: 9972 00:18:07 -231.539379 0.024598 BFGS: 9973 00:18:07 -231.430245 0.021743 BFGS: 9974 00:18:07 -231.478286 0.020950 BFGS: 9975 00:18:07 -231.586685 0.015012 BFGS: 9976 00:18:07 -231.533517 0.016659 BFGS: 9977 00:18:07 -231.423281 0.014800 BFGS: 9978 00:18:07 -231.313933 0.023650 BFGS: 9979 00:18:07 -231.382738 0.022524 BFGS: 9980 00:18:07 -231.492015 0.015957 BFGS: 9981 00:18:07 -231.444785 0.021503 BFGS: 9982 00:18:07 -231.470686 0.021076 BFGS: 9983 00:18:08 -231.579067 0.014879 BFGS: 9984 00:18:08 -231.527661 0.020133 BFGS: 9985 00:18:08 -231.551103 0.042830 BFGS: 9986 00:18:08 -231.533922 0.016666 BFGS: 9987 00:18:08 -231.521270 0.020239 BFGS: 9988 00:18:08 -231.527826 0.020130 BFGS: 9989 00:18:08 -231.636194 0.015882 BFGS: 9990 00:18:08 -231.576327 0.037648 BFGS: 9991 00:18:08 -231.468647 0.021109 BFGS: 9992 00:18:08 -231.504474 0.020517 BFGS: 9993 00:18:08 -231.612032 0.043862 BFGS: 9994 00:18:08 -231.534001 0.024512 BFGS: 9995 00:18:08 -231.430171 0.022859 BFGS: 9996 00:18:08 -231.319936 0.013070 BFGS: 9997 00:18:09 -231.213262 0.011295 BFGS: 9998 00:18:09 -231.103851 0.027062 BFGS: 9999 00:18:09 -231.191699 0.019101 BFGS: 10000 00:18:09 -231.164403 0.026084 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0035049632978311485 eV/Angstrom Maximum stress component: 0.00010656313054775444 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'] basis = [[0.25020277 0.24732638 0.62488258] [0.24979723 0.75267362 0.12488258] [0.74979723 0.74732638 0.87511742] [0.75020277 0.25267362 0.37511742] [0.74979723 0.75267362 0.37511742] [0.75020277 0.24732638 0.87511742] [0.25020277 0.25267362 0.12488258] [0.24979723 0.74732638 0.62488258] [0.58191129 0.99728944 0.62592414] [0.91808871 0.00271056 0.12592414] [0.41808871 0.49728944 0.87407586] [0.08191129 0.50271056 0.37407586] [0.41808871 0.00271056 0.37407586] [0.08191129 0.99728944 0.87407586] [0.58191129 0.50271056 0.12592414] [0.91808871 0.49728944 0.62592414] [0.41540563 0.99829253 0.87581379] [0.08459437 0.00170747 0.37581379] [0.58459437 0.49829253 0.62418621] [0.91540563 0.50170747 0.12418621] [0.58459437 0.00170747 0.12418621] [0.91540563 0.99829253 0.62418621] [0.41540563 0.50170747 0.37581379] [0.08459437 0.49829253 0.87581379]] cellpar = Cell([[26.803067479159957, 7.619027414854196e-36, 0.0], [-1.2677892855813057e-35, 18.444394679343546, 0.0], [0.0, 0.0, 31.128022394881995]]) forces = [[-0.00090594 0.00267635 0.00052657] [ 0.00090594 -0.00267635 0.00052657] [ 0.00090594 0.00267635 -0.00052657] [-0.00090594 -0.00267635 -0.00052657] [ 0.00090594 -0.00267635 -0.00052657] [-0.00090594 0.00267635 -0.00052657] [-0.00090594 -0.00267635 0.00052657] [ 0.00090594 0.00267635 0.00052657] [ 0.00025704 0.00317545 -0.0013275 ] [-0.00025704 -0.00317545 -0.0013275 ] [-0.00025704 0.00317545 0.0013275 ] [ 0.00025704 -0.00317545 0.0013275 ] [-0.00025704 -0.00317545 0.0013275 ] [ 0.00025704 0.00317545 0.0013275 ] [ 0.00025704 -0.00317545 -0.0013275 ] [-0.00025704 0.00317545 -0.0013275 ] [ 0.00046031 -0.00350496 -0.00083311] [-0.00046031 0.00350496 -0.00083311] [-0.00046031 -0.00350496 0.00083311] [ 0.00046031 0.00350496 0.00083311] [-0.00046031 0.00350496 0.00083311] [ 0.00046031 -0.00350496 0.00083311] [ 0.00046031 0.00350496 -0.00083311] [-0.00046031 -0.00350496 -0.00083311]] stress = [8.13916411e-05 9.87751042e-05 1.06563131e-04 0.00000000e+00 0.00000000e+00 1.67321381e-27] energy per atom = -9.631850125596959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0