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_SunStirnerHagston_2006_AlO__SM_466046725502_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 23:55:32 -469.756603 20.596810 BFGS: 1 23:55:32 -488.545378 22.175011 BFGS: 2 23:55:32 -507.090852 22.963187 BFGS: 3 23:55:32 -529.287975 23.452216 BFGS: 4 23:55:32 -550.557480 23.555148 BFGS: 5 23:55:32 -566.828112 23.407001 BFGS: 6 23:55:32 -578.536723 23.157400 BFGS: 7 23:55:32 -587.091260 22.872688 BFGS: 8 23:55:32 -593.486634 22.580303 BFGS: 9 23:55:32 -598.403817 22.290691 BFGS: 10 23:55:32 -602.286342 22.007363 BFGS: 11 23:55:33 -605.418144 21.731453 BFGS: 12 23:55:33 -607.991530 21.463403 BFGS: 13 23:55:33 -610.136602 21.203085 BFGS: 14 23:55:33 -611.945769 20.950294 BFGS: 15 23:55:33 -613.490584 20.704769 BFGS: 16 23:55:34 -614.822192 20.466243 BFGS: 17 23:55:34 -615.981102 20.234451 BFGS: 18 23:55:35 -616.997968 20.009132 BFGS: 19 23:55:35 -617.900284 19.790048 BFGS: 20 23:55:35 -618.708383 19.613776 BFGS: 21 23:55:36 -619.439732 19.456589 BFGS: 22 23:55:36 -620.108007 19.103623 BFGS: 23 23:55:37 -620.835388 18.952256 BFGS: 24 23:55:38 -621.504640 18.803025 BFGS: 25 23:55:38 -622.127646 18.655770 BFGS: 26 23:55:38 -622.712767 18.510354 BFGS: 27 23:55:39 -623.266694 18.559432 BFGS: 28 23:55:39 -623.758153 18.223736 BFGS: 29 23:55:39 -624.330735 18.081924 BFGS: 30 23:55:39 -624.906777 17.940856 BFGS: 31 23:55:40 -625.480226 17.800419 BFGS: 32 23:55:41 -626.047649 17.660570 BFGS: 33 23:55:41 -626.603617 17.521230 BFGS: 34 23:55:42 -627.143726 17.382357 BFGS: 35 23:55:42 -627.662998 17.243921 BFGS: 36 23:55:43 -628.156886 17.105918 BFGS: 37 23:55:44 -628.621729 16.968349 BFGS: 38 23:55:45 -629.052850 16.831227 BFGS: 39 23:55:45 -629.449490 16.694580 BFGS: 40 23:55:45 -629.808867 16.558439 BFGS: 41 23:55:46 -630.129577 16.601771 BFGS: 42 23:55:46 -630.366708 16.466067 BFGS: 43 23:55:47 -630.571627 16.153793 BFGS: 44 23:55:48 -630.791445 15.846366 BFGS: 45 23:55:48 -631.019395 15.713549 BFGS: 46 23:55:48 -631.204977 15.581326 BFGS: 47 23:55:48 -631.349610 15.620290 BFGS: 48 23:55:49 -631.421127 15.319060 BFGS: 49 23:55:49 -631.495337 15.188633 BFGS: 50 23:55:49 -631.534268 15.058859 BFGS: 51 23:55:49 -631.537552 15.096435 BFGS: 52 23:55:49 -631.480556 14.801533 BFGS: 53 23:55:49 -631.423341 14.673622 BFGS: 54 23:55:49 -631.336133 14.546383 BFGS: 55 23:55:50 -631.218830 14.419817 BFGS: 56 23:55:50 -631.071555 14.497247 BFGS: 57 23:55:50 -630.924204 14.168016 BFGS: 58 23:55:50 -630.790032 14.041926 BFGS: 59 23:55:51 -630.661314 13.915657 BFGS: 60 23:55:51 -630.536195 13.789204 BFGS: 61 23:55:52 -630.413578 13.662549 BFGS: 62 23:55:52 -630.292293 13.535669 BFGS: 63 23:55:53 -630.170795 13.408564 BFGS: 64 23:55:53 -630.047829 13.281219 BFGS: 65 23:55:54 -629.921705 13.153645 BFGS: 66 23:55:54 -629.790462 13.220081 BFGS: 67 23:55:54 -629.649216 12.897679 BFGS: 68 23:55:55 -629.503984 12.769502 BFGS: 69 23:55:55 -629.349691 12.641193 BFGS: 70 23:55:55 -629.184104 12.512795 BFGS: 71 23:55:56 -629.005484 12.384383 BFGS: 72 23:55:56 -628.812054 12.256038 BFGS: 73 23:55:56 -628.602150 12.127860 BFGS: 74 23:55:57 -628.371871 12.144722 BFGS: 75 23:55:57 -628.121229 11.872041 BFGS: 76 23:55:57 -627.853066 11.745032 BFGS: 77 23:55:58 -627.563057 11.654043 BFGS: 78 23:55:58 -627.249113 11.567706 BFGS: 79 23:55:58 -626.912162 11.482167 BFGS: 80 23:55:59 -626.551962 11.397470 BFGS: 81 23:55:59 -626.166416 11.313580 BFGS: 82 23:55:59 -625.756836 11.230556 BFGS: 83 23:55:59 -625.322028 11.148425 BFGS: 84 23:56:00 -624.862876 11.067234 BFGS: 85 23:56:00 -624.380329 10.987090 BFGS: 86 23:56:00 -623.873721 10.908068 BFGS: 87 23:56:01 -623.344334 10.830274 BFGS: 88 23:56:01 -622.792901 10.753809 BFGS: 89 23:56:01 -622.220696 10.678855 BFGS: 90 23:56:01 -621.628708 10.605515 BFGS: 91 23:56:02 -621.015431 10.533916 BFGS: 92 23:56:02 -620.384577 10.359850 BFGS: 93 23:56:02 -619.739832 10.496664 BFGS: 94 23:56:03 -619.071127 10.430663 BFGS: 95 23:56:03 -618.385426 10.163874 BFGS: 96 23:56:04 -617.693667 10.102633 BFGS: 97 23:56:04 -616.987608 10.043682 BFGS: 98 23:56:04 -616.269658 10.187835 BFGS: 99 23:56:04 -615.528767 9.942068 BFGS: 100 23:56:05 -614.788377 9.690648 BFGS: 101 23:56:05 -614.049384 9.640494 BFGS: 102 23:56:05 -613.303330 9.789489 BFGS: 103 23:56:05 -612.537432 9.547054 BFGS: 104 23:56:06 -611.776232 9.502711 BFGS: 105 23:56:06 -611.010204 9.460211 BFGS: 106 23:56:06 -610.240013 9.419458 BFGS: 107 23:56:06 -609.466515 9.380320 BFGS: 108 23:56:07 -608.693172 9.528982 BFGS: 109 23:56:07 -607.908834 9.307037 BFGS: 110 23:56:08 -607.137667 9.271013 BFGS: 111 23:56:08 -606.368266 9.235849 BFGS: 112 23:56:08 -605.600395 9.201422 BFGS: 113 23:56:08 -604.836741 9.167631 BFGS: 114 23:56:09 -604.076130 9.134311 BFGS: 115 23:56:09 -603.318223 9.101309 BFGS: 116 23:56:09 -602.562818 9.068504 BFGS: 117 23:56:09 -601.809150 9.035732 BFGS: 118 23:56:10 -601.056866 9.002893 BFGS: 119 23:56:10 -600.303951 8.969846 BFGS: 120 23:56:10 -599.557827 8.936827 BFGS: 121 23:56:11 -598.817583 8.903749 BFGS: 122 23:56:11 -598.080223 8.870514 BFGS: 123 23:56:11 -597.346608 8.837076 BFGS: 124 23:56:12 -596.614968 8.983901 BFGS: 125 23:56:12 -595.873758 8.770257 BFGS: 126 23:56:12 -595.149605 8.735273 BFGS: 127 23:56:12 -594.426741 8.879785 BFGS: 128 23:56:13 -593.694113 8.665179 BFGS: 129 23:56:13 -592.978438 8.628486 BFGS: 130 23:56:13 -592.264946 8.757692 BFGS: 131 23:56:13 -591.543303 8.554642 BFGS: 132 23:56:14 -590.840942 8.516081 BFGS: 133 23:56:14 -590.142050 8.477016 BFGS: 134 23:56:14 -589.447573 8.437437 BFGS: 135 23:56:15 -588.757713 8.558451 BFGS: 136 23:56:15 -588.064249 8.357362 BFGS: 137 23:56:15 -587.390147 8.315523 BFGS: 138 23:56:15 -586.721936 8.273156 BFGS: 139 23:56:15 -586.058457 8.387333 BFGS: 140 23:56:16 -585.392072 8.187402 BFGS: 141 23:56:16 -584.745900 8.142846 BFGS: 142 23:56:16 -584.103924 8.097776 BFGS: 143 23:56:16 -583.468243 8.052290 BFGS: 144 23:56:16 -582.837006 8.006363 BFGS: 145 23:56:16 -582.210987 7.960066 BFGS: 146 23:56:17 -581.589093 7.770953 BFGS: 147 23:56:17 -580.984694 7.724046 BFGS: 148 23:56:17 -580.382957 7.676946 BFGS: 149 23:56:17 -579.784132 7.629683 BFGS: 150 23:56:18 -579.188359 7.582295 BFGS: 151 23:56:18 -578.595726 7.763631 BFGS: 152 23:56:18 -577.991559 7.716406 BFGS: 153 23:56:18 -577.389249 7.440613 BFGS: 154 23:56:18 -576.811400 7.620125 BFGS: 155 23:56:19 -576.219254 7.343809 BFGS: 156 23:56:19 -575.650988 7.294318 BFGS: 157 23:56:19 -575.082830 7.244960 BFGS: 158 23:56:19 -574.513737 7.354712 BFGS: 159 23:56:19 -573.933048 7.305561 BFGS: 160 23:56:20 -573.352173 7.098765 BFGS: 161 23:56:20 -572.787589 7.049629 BFGS: 162 23:56:20 -572.221542 7.000709 BFGS: 163 23:56:20 -571.655358 6.952082 BFGS: 164 23:56:20 -571.088845 6.903713 BFGS: 165 23:56:21 -570.521716 6.855605 BFGS: 166 23:56:21 -569.954293 6.961775 BFGS: 167 23:56:21 -569.373034 6.913941 BFGS: 168 23:56:21 -568.791763 6.560320 BFGS: 169 23:56:22 -568.242420 6.512617 BFGS: 170 23:56:22 -567.691963 6.465270 BFGS: 171 23:56:22 -567.141030 6.689575 BFGS: 172 23:56:22 -566.570900 6.371606 BFGS: 173 23:56:23 -566.029317 6.323894 BFGS: 174 23:56:23 -565.486318 6.276490 BFGS: 175 23:56:23 -564.942087 6.229381 BFGS: 176 23:56:23 -564.396779 6.182554 BFGS: 177 23:56:23 -563.850442 6.136003 BFGS: 178 23:56:24 -563.302998 6.089708 BFGS: 179 23:56:24 -562.755129 6.043677 BFGS: 180 23:56:24 -562.206662 5.997898 BFGS: 181 23:56:24 -561.657133 5.952335 BFGS: 182 23:56:25 -561.107253 5.907044 BFGS: 183 23:56:25 -560.557097 5.861988 BFGS: 184 23:56:25 -560.007389 5.817170 BFGS: 185 23:56:25 -559.457603 5.772597 BFGS: 186 23:56:26 -558.907878 5.728246 BFGS: 187 23:56:26 -558.358546 5.825538 BFGS: 188 23:56:26 -557.797143 5.640257 BFGS: 189 23:56:26 -557.253380 5.596063 BFGS: 190 23:56:27 -556.708967 5.552132 BFGS: 191 23:56:27 -556.164077 5.508440 BFGS: 192 23:56:27 -555.619733 5.608410 BFGS: 193 23:56:27 -555.064386 5.421827 BFGS: 194 23:56:28 -554.526158 5.378362 BFGS: 195 23:56:28 -553.988312 5.472056 BFGS: 196 23:56:28 -553.438665 5.292250 BFGS: 197 23:56:29 -552.905893 5.249133 BFGS: 198 23:56:29 -552.372876 5.206351 BFGS: 199 23:56:30 -551.839918 5.300061 BFGS: 200 23:56:30 -551.296157 5.121643 BFGS: 201 23:56:30 -550.768854 5.079293 BFGS: 202 23:56:31 -550.241330 5.037305 BFGS: 203 23:56:31 -549.713795 4.995667 BFGS: 204 23:56:31 -549.186236 4.954380 BFGS: 205 23:56:31 -548.658932 4.913431 BFGS: 206 23:56:32 -548.131927 4.872821 BFGS: 207 23:56:32 -547.604761 4.832533 BFGS: 208 23:56:32 -547.079132 4.919736 BFGS: 209 23:56:32 -546.543930 4.752814 BFGS: 210 23:56:32 -546.024733 4.713076 BFGS: 211 23:56:32 -545.505813 4.673719 BFGS: 212 23:56:33 -544.987336 4.634729 BFGS: 213 23:56:33 -544.469388 4.596100 BFGS: 214 23:56:33 -543.952104 4.557823 BFGS: 215 23:56:33 -543.435592 4.519893 BFGS: 216 23:56:34 -542.919849 4.482309 BFGS: 217 23:56:34 -542.404993 4.445069 BFGS: 218 23:56:34 -541.891118 4.408165 BFGS: 219 23:56:34 -541.378247 4.371599 BFGS: 220 23:56:34 -540.866488 4.335368 BFGS: 221 23:56:35 -540.355802 4.299474 BFGS: 222 23:56:35 -539.846315 4.263911 BFGS: 223 23:56:35 -539.337616 4.091912 BFGS: 224 23:56:35 -538.846361 4.056835 BFGS: 225 23:56:35 -538.355945 4.022153 BFGS: 226 23:56:35 -537.866485 3.987851 BFGS: 227 23:56:36 -537.377993 3.953920 BFGS: 228 23:56:36 -536.890048 3.920351 BFGS: 229 23:56:36 -536.403991 4.060325 BFGS: 230 23:56:36 -535.908149 3.853974 BFGS: 231 23:56:36 -535.432342 3.821060 BFGS: 232 23:56:36 -534.957843 3.788595 BFGS: 233 23:56:37 -534.483578 3.756506 BFGS: 234 23:56:37 -534.010194 3.724828 BFGS: 235 23:56:37 -533.537772 3.693534 BFGS: 236 23:56:38 -533.066963 3.662610 BFGS: 237 23:56:38 -532.597249 3.632048 BFGS: 238 23:56:38 -532.129223 3.862429 BFGS: 239 23:56:38 -531.646059 3.741262 BFGS: 240 23:56:38 -531.173724 3.541593 BFGS: 241 23:56:39 -530.720460 3.512145 BFGS: 242 23:56:39 -530.267861 3.483126 BFGS: 243 23:56:39 -529.815347 3.454516 BFGS: 244 23:56:39 -529.363704 3.426269 BFGS: 245 23:56:39 -528.913526 3.398431 BFGS: 246 23:56:39 -528.463744 3.370954 BFGS: 247 23:56:39 -528.015555 3.343844 BFGS: 248 23:56:39 -527.568814 3.453671 BFGS: 249 23:56:39 -527.114025 3.290427 BFGS: 250 23:56:39 -526.674700 3.264293 BFGS: 251 23:56:40 -526.235752 3.238520 BFGS: 252 23:56:40 -525.798907 3.508932 BFGS: 253 23:56:40 -525.344163 3.187525 BFGS: 254 23:56:40 -524.921294 3.162737 BFGS: 255 23:56:40 -524.498483 3.138323 BFGS: 256 23:56:40 -524.076408 3.114316 BFGS: 257 23:56:40 -523.655717 3.090666 BFGS: 258 23:56:41 -523.235351 3.067346 BFGS: 259 23:56:41 -522.816011 3.044326 BFGS: 260 23:56:41 -522.398237 3.021651 BFGS: 261 23:56:41 -521.981569 2.999277 BFGS: 262 23:56:41 -521.566405 3.101512 BFGS: 263 23:56:42 -521.143810 2.955160 BFGS: 264 23:56:42 -520.734963 2.933675 BFGS: 265 23:56:42 -520.327221 2.912480 BFGS: 266 23:56:43 -519.920591 2.891563 BFGS: 267 23:56:43 -519.515119 2.870913 BFGS: 268 23:56:43 -519.110839 2.850519 BFGS: 269 23:56:44 -518.707785 2.830375 BFGS: 270 23:56:44 -518.306014 2.810468 BFGS: 271 23:56:44 -517.905474 2.790798 BFGS: 272 23:56:44 -517.506239 2.771351 BFGS: 273 23:56:44 -517.108316 2.752125 BFGS: 274 23:56:44 -516.711724 2.733110 BFGS: 275 23:56:45 -516.316431 2.714302 BFGS: 276 23:56:45 -515.921947 2.695686 BFGS: 277 23:56:45 -515.528812 2.677263 BFGS: 278 23:56:45 -515.137556 2.659038 BFGS: 279 23:56:45 -514.748423 2.751873 BFGS: 280 23:56:45 -514.351856 2.622924 BFGS: 281 23:56:45 -513.968364 2.605302 BFGS: 282 23:56:46 -513.586114 2.587846 BFGS: 283 23:56:46 -513.204480 2.570531 BFGS: 284 23:56:46 -512.824604 2.553390 BFGS: 285 23:56:46 -512.445371 2.536384 BFGS: 286 23:56:46 -512.067898 2.519525 BFGS: 287 23:56:46 -511.691564 2.502800 BFGS: 288 23:56:46 -511.316939 2.486210 BFGS: 289 23:56:47 -510.942867 2.469735 BFGS: 290 23:56:47 -510.569901 2.453376 BFGS: 291 23:56:47 -510.198000 2.437131 BFGS: 292 23:56:47 -509.827186 2.420993 BFGS: 293 23:56:47 -509.457378 2.404962 BFGS: 294 23:56:47 -509.088582 2.389031 BFGS: 295 23:56:47 -508.721430 2.472748 BFGS: 296 23:56:48 -508.347156 2.357299 BFGS: 297 23:56:48 -507.984493 2.341722 BFGS: 298 23:56:48 -507.622587 2.326229 BFGS: 299 23:56:48 -507.261425 2.310816 BFGS: 300 23:56:48 -506.900421 2.295468 BFGS: 301 23:56:48 -506.540642 2.280202 BFGS: 302 23:56:48 -506.181488 2.265005 BFGS: 303 23:56:48 -505.822946 2.249875 BFGS: 304 23:56:49 -505.464942 2.234810 BFGS: 305 23:56:49 -505.106956 2.219803 BFGS: 306 23:56:49 -504.749971 2.204862 BFGS: 307 23:56:49 -504.392922 2.189952 BFGS: 308 23:56:49 -504.036800 2.175133 BFGS: 309 23:56:49 -503.681067 2.160371 BFGS: 310 23:56:50 -503.325127 2.145635 BFGS: 311 23:56:50 -502.970020 2.130990 BFGS: 312 23:56:50 -502.614655 2.116394 BFGS: 313 23:56:50 -502.259531 2.101853 BFGS: 314 23:56:50 -501.905117 2.087372 BFGS: 315 23:56:51 -501.550890 2.072943 BFGS: 316 23:56:51 -501.196237 2.058562 BFGS: 317 23:56:51 -500.842217 2.044240 BFGS: 318 23:56:51 -500.487754 2.029970 BFGS: 319 23:56:52 -500.133795 2.015756 BFGS: 320 23:56:52 -499.779868 2.001594 BFGS: 321 23:56:52 -499.425930 1.987485 BFGS: 322 23:56:52 -499.071903 1.973432 BFGS: 323 23:56:53 -498.717802 1.959433 BFGS: 324 23:56:53 -498.363609 1.945487 BFGS: 325 23:56:53 -498.009281 1.931597 BFGS: 326 23:56:53 -497.654766 1.917764 BFGS: 327 23:56:53 -497.300098 1.903986 BFGS: 328 23:56:54 -496.945203 1.890267 BFGS: 329 23:56:54 -496.590112 1.876604 BFGS: 330 23:56:54 -496.234252 1.862962 BFGS: 331 23:56:54 -495.878647 1.849419 BFGS: 332 23:56:55 -495.522248 1.835929 BFGS: 333 23:56:55 -495.166101 1.822507 BFGS: 334 23:56:55 -494.809637 1.809148 BFGS: 335 23:56:55 -494.452885 1.795850 BFGS: 336 23:56:56 -494.095804 1.782616 BFGS: 337 23:56:56 -493.738397 1.769446 BFGS: 338 23:56:56 -493.380661 1.756341 BFGS: 339 23:56:56 -493.022580 1.743301 BFGS: 340 23:56:56 -492.664143 1.730329 BFGS: 341 23:56:56 -492.305358 1.821128 BFGS: 342 23:56:56 -491.938452 1.704443 BFGS: 343 23:56:57 -491.582356 1.793596 BFGS: 344 23:56:57 -491.217643 1.678890 BFGS: 345 23:56:57 -490.863028 1.666267 BFGS: 346 23:56:57 -490.507871 1.653693 BFGS: 347 23:56:57 -490.152195 1.641172 BFGS: 348 23:56:57 -489.795476 1.628699 BFGS: 349 23:56:58 -489.438796 1.616294 BFGS: 350 23:56:58 -489.081041 1.524496 BFGS: 351 23:56:58 -488.731660 1.512294 BFGS: 352 23:56:58 -488.381429 1.415222 BFGS: 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-451.029497 0.000000 BFGS: 9958 00:24:26 -451.029497 0.000000 BFGS: 9959 00:24:26 -451.029496 0.000000 BFGS: 9960 00:24:27 -451.029497 0.000000 BFGS: 9961 00:24:27 -451.029496 0.000000 BFGS: 9962 00:24:27 -451.029497 0.000000 BFGS: 9963 00:24:27 -451.030192 0.071657 BFGS: 9964 00:24:27 -451.029497 0.000000 BFGS: 9965 00:24:27 -451.029497 0.000000 BFGS: 9966 00:24:27 -451.029496 0.000000 BFGS: 9967 00:24:27 -451.029497 0.000000 BFGS: 9968 00:24:28 -451.029497 0.000000 BFGS: 9969 00:24:28 -451.029497 0.000000 BFGS: 9970 00:24:28 -451.029497 0.000000 BFGS: 9971 00:24:28 -451.030192 0.071657 BFGS: 9972 00:24:28 -451.029496 0.000000 BFGS: 9973 00:24:28 -451.029497 0.000000 BFGS: 9974 00:24:28 -451.029496 0.000000 BFGS: 9975 00:24:28 -451.029497 0.000000 BFGS: 9976 00:24:29 -451.029496 0.000000 BFGS: 9977 00:24:29 -451.029497 0.000000 BFGS: 9978 00:24:29 -451.029496 0.000000 BFGS: 9979 00:24:29 -451.029497 0.000000 BFGS: 9980 00:24:29 -451.029496 0.000000 BFGS: 9981 00:24:29 -451.029497 0.000000 BFGS: 9982 00:24:30 -451.030192 0.071657 BFGS: 9983 00:24:30 -451.029497 0.000000 BFGS: 9984 00:24:30 -451.030192 0.071657 BFGS: 9985 00:24:31 -451.029496 0.000000 BFGS: 9986 00:24:31 -451.029497 0.000000 BFGS: 9987 00:24:31 -451.029496 0.000000 BFGS: 9988 00:24:31 -451.029497 0.000000 BFGS: 9989 00:24:32 -451.029496 0.000000 BFGS: 9990 00:24:32 -451.029497 0.000000 BFGS: 9991 00:24:32 -451.029496 0.000000 BFGS: 9992 00:24:32 -451.029497 0.000000 BFGS: 9993 00:24:32 -451.029496 0.000000 BFGS: 9994 00:24:33 -451.029497 0.000000 BFGS: 9995 00:24:33 -451.029496 0.000000 BFGS: 9996 00:24:33 -451.029497 0.000000 BFGS: 9997 00:24:33 -451.030192 0.071657 BFGS: 9998 00:24:33 -451.029497 0.000000 BFGS: 9999 00:24:33 -451.029497 0.000000 BFGS: 10000 00:24:33 -451.029496 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.008036897140492e-08 eV/Angstrom Maximum stress component: 1.894632298710384e-09 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 = [[8.33342993e-02 7.49999984e-01 8.75000000e-01] [4.16665701e-01 2.50000016e-01 3.75000000e-01] [9.16665701e-01 2.49999984e-01 6.25000000e-01] [5.83334299e-01 7.50000016e-01 1.25000000e-01] [9.16665701e-01 2.50000016e-01 1.25000000e-01] [5.83334299e-01 7.49999984e-01 6.25000000e-01] [8.33342993e-02 7.50000016e-01 3.75000000e-01] [4.16665701e-01 2.49999984e-01 8.75000000e-01] [7.50000000e-01 9.99999995e-01 8.75000001e-01] [7.50000000e-01 4.63991824e-09 3.75000001e-01] [2.50000000e-01 4.99999995e-01 6.24999999e-01] [2.50000000e-01 5.00000005e-01 1.24999999e-01] [2.50000000e-01 4.63991824e-09 1.24999999e-01] [2.50000000e-01 9.99999995e-01 6.24999999e-01] [7.50000000e-01 5.00000005e-01 3.75000001e-01] [7.50000000e-01 4.99999995e-01 8.75000001e-01] [5.83334299e-01 2.50000016e-01 1.25000000e-01] [9.16665701e-01 7.49999984e-01 6.25000000e-01] [4.16665701e-01 7.50000016e-01 3.75000000e-01] [8.33342992e-02 2.49999984e-01 8.75000000e-01] [4.16665701e-01 7.49999984e-01 8.75000000e-01] [8.33342992e-02 2.50000016e-01 3.75000000e-01] [5.83334299e-01 2.49999984e-01 6.25000000e-01] [9.16665701e-01 7.50000016e-01 1.25000000e-01]] cellpar = Cell([[13.736925231772716, 4.7755300927202685e-35, 0.0], [-1.2129852603887615e-34, 9.425483985420795, 0.0], [0.0, 0.0, 15.861081450084797]]) forces = [[-1.23462934e-08 4.04450213e-08 -6.59395434e-09] [ 1.23462934e-08 -4.04450213e-08 -6.59395434e-09] [ 1.23462934e-08 4.04450213e-08 6.59395434e-09] [-1.23462934e-08 -4.04450213e-08 6.59395434e-09] [ 1.23462934e-08 -4.04450213e-08 6.59395434e-09] [-1.23462934e-08 4.04450213e-08 6.59395434e-09] [-1.23462934e-08 -4.04450213e-08 -6.59395434e-09] [ 1.23462934e-08 4.04450213e-08 -6.59395434e-09] [-1.74492416e-08 -1.12545965e-08 -1.18268373e-08] [ 1.74492416e-08 1.12545965e-08 -1.18268373e-08] [ 1.74492416e-08 -1.12545965e-08 1.18268373e-08] [-1.74492416e-08 1.12545965e-08 1.18268373e-08] [ 1.74492416e-08 1.12545965e-08 1.18268373e-08] [-1.74492416e-08 -1.12545965e-08 1.18268373e-08] [-1.74492416e-08 1.12545965e-08 -1.18268373e-08] [ 1.74492416e-08 -1.12545965e-08 -1.18268373e-08] [ 5.48537858e-09 5.00803690e-08 6.66086893e-09] [-5.48537858e-09 -5.00803690e-08 6.66086893e-09] [-5.48537858e-09 5.00803690e-08 -6.66086893e-09] [ 5.48537858e-09 -5.00803690e-08 -6.66086893e-09] [-5.48537858e-09 -5.00803690e-08 -6.66086893e-09] [ 5.48537858e-09 5.00803690e-08 -6.66086893e-09] [ 5.48537858e-09 -5.00803690e-08 6.66086893e-09] [-5.48537858e-09 5.00803690e-08 6.66086893e-09]] stress = [1.89463230e-09 1.44071472e-09 1.80378146e-09 0.00000000e+00 0.00000000e+00 1.56535479e-44] energy per atom = -18.79289568168444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.