element(s): ['O', 'V'] AFLOW prototype label: A2B_mP12_10_2mo_im Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0114', '0.81842999', '0.51849879', '83.5876', '0.81597851', '0.38697654', '0.28706622', '0.10493516', '0.76556779', '0.79104716', '0.63161528', '0.86351553', '0.23426031', '0.76491561'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.71293378 0. 0.38697654] [0.23443221 0. 0.10493516] [0.23508439 0.23426031 0.86351553] [0. 0.81597851 0. ] [0.36838472 0. 0.79104716]] spacegroup = 10 cell = [[4.6724, 0, 0], [0, 7.3752, 0], [-1.0064292126429, 0, 8.9550226242003]] ========================================= Step Time Energy fmax BFGS: 0 11:48:25 -69.145611 4.912218 BFGS: 1 11:48:25 -70.585299 4.652257 BFGS: 2 11:48:25 -71.474690 2.364512 BFGS: 3 11:48:25 -71.240210 3.414728 BFGS: 4 11:48:25 -71.712741 6.110883 BFGS: 5 11:48:25 -71.570741 3.305705 BFGS: 6 11:48:26 -72.015149 3.026990 BFGS: 7 11:48:26 -71.635568 3.700282 BFGS: 8 11:48:26 -72.244736 6.972403 BFGS: 9 11:48:26 -71.906993 3.156309 BFGS: 10 11:48:26 -72.361615 2.893843 BFGS: 11 11:48:26 -71.823260 4.332543 BFGS: 12 11:48:26 -72.485514 6.796849 BFGS: 13 11:48:26 -72.051128 3.268880 BFGS: 14 11:48:27 -72.459287 3.133532 BFGS: 15 11:48:27 -71.990317 4.460035 BFGS: 16 11:48:27 -72.619260 5.488180 BFGS: 17 11:48:27 -72.284955 3.269599 BFGS: 18 11:48:27 -72.601684 3.027243 BFGS: 19 11:48:27 -71.932027 4.310487 BFGS: 20 11:48:27 -72.643460 6.206996 BFGS: 21 11:48:27 -72.161625 3.353254 BFGS: 22 11:48:28 -72.551241 3.247672 BFGS: 23 11:48:28 -72.103141 5.033766 BFGS: 24 11:48:28 -72.741846 2.980807 BFGS: 25 11:48:28 -72.742480 2.259211 BFGS: 26 11:48:28 -72.767377 1.700836 BFGS: 27 11:48:28 -72.801407 2.587086 BFGS: 28 11:48:28 -72.827889 2.045856 BFGS: 29 11:48:28 -72.852289 0.655338 BFGS: 30 11:48:28 -72.867373 0.262796 BFGS: 31 11:48:29 -72.896058 0.316474 BFGS: 32 11:48:29 -72.914720 0.886830 BFGS: 33 11:48:29 -72.932034 1.072123 BFGS: 34 11:48:29 -72.950104 0.425930 BFGS: 35 11:48:29 -72.961713 0.578583 BFGS: 36 11:48:29 -72.973512 0.689510 BFGS: 37 11:48:29 -72.985793 0.674743 BFGS: 38 11:48:29 -72.998244 0.636876 BFGS: 39 11:48:30 -73.012033 0.556587 BFGS: 40 11:48:30 -73.023544 0.743067 BFGS: 41 11:48:30 -73.037552 0.467613 BFGS: 42 11:48:30 -73.047903 0.432204 BFGS: 43 11:48:30 -73.060650 0.376945 BFGS: 44 11:48:30 -73.072989 0.422315 BFGS: 45 11:48:30 -73.082134 0.649112 BFGS: 46 11:48:30 -73.087150 0.338800 BFGS: 47 11:48:30 -73.092876 0.438284 BFGS: 48 11:48:31 -73.095474 0.335188 BFGS: 49 11:48:31 -73.098499 0.278388 BFGS: 50 11:48:31 -73.102268 0.355833 BFGS: 51 11:48:31 -73.116699 0.357375 BFGS: 52 11:48:31 -73.126201 0.250038 BFGS: 53 11:48:31 -73.134309 0.365529 BFGS: 54 11:48:31 -73.142842 0.493115 BFGS: 55 11:48:31 -73.153140 0.735127 BFGS: 56 11:48:32 -73.163972 0.968336 BFGS: 57 11:48:32 -73.176149 1.098824 BFGS: 58 11:48:32 -73.188517 1.235288 BFGS: 59 11:48:32 -73.201021 1.340425 BFGS: 60 11:48:32 -73.214030 1.410121 BFGS: 61 11:48:32 -73.226619 1.475151 BFGS: 62 11:48:32 -73.239925 1.515245 BFGS: 63 11:48:32 -73.253258 1.529339 BFGS: 64 11:48:33 -73.266478 1.532590 BFGS: 65 11:48:33 -73.278873 1.530425 BFGS: 66 11:48:33 -73.291688 1.516673 BFGS: 67 11:48:33 -73.304146 1.482307 BFGS: 68 11:48:33 -73.316176 1.442486 BFGS: 69 11:48:33 -73.327091 1.399249 BFGS: 70 11:48:33 -73.338357 1.334984 BFGS: 71 11:48:34 -73.348695 1.270187 BFGS: 72 11:48:34 -73.358412 1.191189 BFGS: 73 11:48:34 -73.367435 1.106302 BFGS: 74 11:48:34 -73.375718 1.014167 BFGS: 75 11:48:34 -73.383220 0.916318 BFGS: 76 11:48:35 -73.389914 0.813594 BFGS: 77 11:48:35 -73.395786 0.707035 BFGS: 78 11:48:35 -73.400833 0.597778 BFGS: 79 11:48:35 -73.405065 0.487364 BFGS: 80 11:48:35 -73.409446 0.370750 BFGS: 81 11:48:35 -73.413410 0.238715 BFGS: 82 11:48:36 -73.416232 0.154574 BFGS: 83 11:48:36 -73.418176 0.216541 BFGS: 84 11:48:36 -73.421838 0.368228 BFGS: 85 11:48:36 -73.425240 0.398176 BFGS: 86 11:48:36 -73.424955 0.294606 BFGS: 87 11:48:36 -73.426254 0.090507 BFGS: 88 11:48:37 -73.427081 0.109833 BFGS: 89 11:48:37 -73.426752 0.093872 BFGS: 90 11:48:37 -73.427404 0.089718 BFGS: 91 11:48:37 -73.427648 0.074078 BFGS: 92 11:48:38 -73.428485 0.107388 BFGS: 93 11:48:38 -73.428932 0.098207 BFGS: 94 11:48:38 -73.430201 0.103229 BFGS: 95 11:48:38 -73.431589 0.153988 BFGS: 96 11:48:38 -73.433484 0.184114 BFGS: 97 11:48:39 -73.435350 0.151018 BFGS: 98 11:48:39 -73.437628 0.133998 BFGS: 99 11:48:39 -73.440031 0.188426 BFGS: 100 11:48:39 -73.441483 0.138215 BFGS: 101 11:48:40 -73.442478 0.116677 BFGS: 102 11:48:40 -73.443119 0.121721 BFGS: 103 11:48:40 -73.443304 0.037663 BFGS: 104 11:48:40 -73.443399 0.063805 BFGS: 105 11:48:40 -73.443410 0.089963 BFGS: 106 11:48:41 -73.443425 0.079344 BFGS: 107 11:48:41 -73.443332 0.064923 BFGS: 108 11:48:41 -73.443407 0.061399 BFGS: 109 11:48:41 -73.443438 0.106916 BFGS: 110 11:48:42 -73.443501 0.057127 BFGS: 111 11:48:42 -73.443541 0.078694 BFGS: 112 11:48:42 -73.443665 0.063356 BFGS: 113 11:48:42 -73.443865 0.041643 BFGS: 114 11:48:42 -73.443891 0.041492 BFGS: 115 11:48:43 -73.443919 0.048356 BFGS: 116 11:48:43 -73.443921 0.056566 BFGS: 117 11:48:43 -73.443922 0.055853 BFGS: 118 11:48:43 -73.443865 0.051972 BFGS: 119 11:48:44 -73.443910 0.048025 BFGS: 120 11:48:44 -73.443771 0.079744 BFGS: 121 11:48:44 -73.443885 0.063668 BFGS: 122 11:48:44 -73.443805 0.061621 BFGS: 123 11:48:44 -73.443926 0.048146 BFGS: 124 11:48:45 -73.443650 0.088323 BFGS: 125 11:48:45 -73.443848 0.067296 BFGS: 126 11:48:45 -73.443748 0.066758 BFGS: 127 11:48:45 -73.443928 0.053473 BFGS: 128 11:48:45 -73.443897 0.047561 BFGS: 129 11:48:46 -73.443928 0.048056 BFGS: 130 11:48:46 -73.443446 0.102604 BFGS: 131 11:48:46 -73.443796 0.070449 BFGS: 132 11:48:46 -73.443646 0.067465 BFGS: 133 11:48:47 -73.443920 0.054122 BFGS: 134 11:48:47 -73.443891 0.047481 BFGS: 135 11:48:47 -73.443935 0.051980 BFGS: 136 11:48:47 -73.443926 0.047955 BFGS: 137 11:48:48 -73.443936 0.048081 BFGS: 138 11:48:48 -73.443153 0.118013 BFGS: 139 11:48:48 -73.443716 0.078082 BFGS: 140 11:48:48 -73.443543 0.074308 BFGS: 141 11:48:49 -73.443898 0.056588 BFGS: 142 11:48:49 -73.443903 0.047491 BFGS: 143 11:48:49 -73.443919 0.053414 BFGS: 144 11:48:49 -73.443931 0.052047 BFGS: 145 11:48:50 -73.443372 0.063065 BFGS: 146 11:48:50 -73.443818 0.047434 BFGS: 147 11:48:50 -73.441998 0.156736 BFGS: 148 11:48:50 -73.443758 0.066923 BFGS: 149 11:48:51 -73.443840 0.047441 BFGS: 150 11:48:51 -73.443862 0.058375 BFGS: 151 11:48:51 -73.443906 0.055257 BFGS: 152 11:48:51 -73.443221 0.062068 BFGS: 153 11:48:52 -73.443821 0.047445 BFGS: 154 11:48:52 -73.441297 0.162428 BFGS: 155 11:48:52 -73.443699 0.068698 BFGS: 156 11:48:53 -73.443848 0.046208 BFGS: 157 11:48:53 -73.443831 0.059648 BFGS: 158 11:48:53 -73.443886 0.056235 BFGS: 159 11:48:53 -73.443115 0.060540 BFGS: 160 11:48:54 -73.443827 0.047461 BFGS: 161 11:48:54 -73.440645 0.167873 BFGS: 162 11:48:55 -73.443638 0.069951 BFGS: 163 11:48:55 -73.443850 0.046077 BFGS: 164 11:48:55 -73.443800 0.060449 BFGS: 165 11:48:56 -73.443868 0.056711 BFGS: 166 11:48:56 -73.443019 0.059669 BFGS: 167 11:48:56 -73.443834 0.047446 BFGS: 168 11:48:57 -73.439995 0.173150 BFGS: 169 11:48:57 -73.443574 0.071119 BFGS: 170 11:48:57 -73.443846 0.046096 BFGS: 171 11:48:58 -73.443770 0.061017 BFGS: 172 11:48:58 -73.443851 0.056942 BFGS: 173 11:48:59 -73.442927 0.059188 BFGS: 174 11:48:59 -73.443839 0.047414 BFGS: 175 11:48:59 -73.439323 0.178325 BFGS: 176 11:49:00 -73.443507 0.072255 BFGS: 177 11:49:00 -73.443835 0.046332 BFGS: 178 11:49:00 -73.443741 0.061446 BFGS: 179 11:49:00 -73.443835 0.057027 BFGS: 180 11:49:01 -73.442837 0.058881 BFGS: 181 11:49:01 -73.443841 0.047376 BFGS: 182 11:49:01 -73.439176 0.176807 BFGS: 183 11:49:02 -73.443461 0.072293 BFGS: 184 11:49:02 -73.443826 0.046285 BFGS: 185 11:49:02 -73.443719 0.061490 BFGS: 186 11:49:03 -73.443823 0.056932 BFGS: 187 11:49:03 -73.442749 0.058515 BFGS: 188 11:49:03 -73.443839 0.047326 BFGS: 189 11:49:03 -73.439188 0.173642 BFGS: 190 11:49:04 -73.443425 0.072035 BFGS: 191 11:49:04 -73.443814 0.046108 BFGS: 192 11:49:04 -73.443701 0.061402 BFGS: 193 11:49:04 -73.443814 0.056751 BFGS: 194 11:49:05 -73.442659 0.058147 BFGS: 195 11:49:05 -73.443832 0.047272 BFGS: 196 11:49:05 -73.439199 0.170737 BFGS: 197 11:49:06 -73.443389 0.071810 BFGS: 198 11:49:06 -73.443795 0.045982 BFGS: 199 11:49:06 -73.443686 0.061280 BFGS: 200 11:49:07 -73.443806 0.056523 BFGS: 201 11:49:07 -73.442569 0.057794 BFGS: 202 11:49:07 -73.443821 0.047219 BFGS: 203 11:49:08 -73.439214 0.167981 BFGS: 204 11:49:08 -73.443356 0.071597 BFGS: 205 11:49:08 -73.443771 0.045943 BFGS: 206 11:49:08 -73.443672 0.061120 BFGS: 207 11:49:09 -73.443800 0.056253 BFGS: 208 11:49:09 -73.442479 0.057428 BFGS: 209 11:49:09 -73.443807 0.047168 BFGS: 210 11:49:10 -73.439235 0.165272 BFGS: 211 11:49:10 -73.443323 0.071371 BFGS: 212 11:49:10 -73.443741 0.045904 BFGS: 213 11:49:11 -73.443659 0.060919 BFGS: 214 11:49:11 -73.443796 0.055945 BFGS: 215 11:49:11 -73.442388 0.057022 BFGS: 216 11:49:12 -73.443789 0.047121 BFGS: 217 11:49:12 -73.439265 0.162542 BFGS: 218 11:49:12 -73.443293 0.071115 BFGS: 219 11:49:12 -73.443706 0.045867 BFGS: 220 11:49:13 -73.443649 0.060675 BFGS: 221 11:49:13 -73.443794 0.055601 BFGS: 222 11:49:13 -73.442297 0.056558 BFGS: 223 11:49:14 -73.443768 0.047079 BFGS: 224 11:49:14 -73.439306 0.159751 BFGS: 225 11:49:14 -73.443265 0.070821 BFGS: 226 11:49:15 -73.443665 0.045835 BFGS: 227 11:49:15 -73.443641 0.060390 BFGS: 228 11:49:15 -73.443794 0.055228 BFGS: 229 11:49:16 -73.442207 0.056026 BFGS: 230 11:49:16 -73.443744 0.047042 BFGS: 231 11:49:16 -73.439359 0.156882 BFGS: 232 11:49:17 -73.443240 0.070486 BFGS: 233 11:49:17 -73.443619 0.045810 BFGS: 234 11:49:17 -73.443635 0.060067 BFGS: 235 11:49:18 -73.443796 0.054831 BFGS: 236 11:49:18 -73.442118 0.055422 BFGS: 237 11:49:18 -73.443717 0.047011 BFGS: 238 11:49:19 -73.439424 0.154273 BFGS: 239 11:49:19 -73.443217 0.070110 BFGS: 240 11:49:19 -73.443568 0.045794 BFGS: 241 11:49:20 -73.443631 0.059711 BFGS: 242 11:49:20 -73.443800 0.054414 BFGS: 243 11:49:20 -73.442031 0.054745 BFGS: 244 11:49:21 -73.443688 0.046987 BFGS: 245 11:49:21 -73.439500 0.153304 BFGS: 246 11:49:21 -73.443196 0.069695 BFGS: 247 11:49:22 -73.443513 0.045787 BFGS: 248 11:49:22 -73.443630 0.059325 BFGS: 249 11:49:22 -73.443805 0.053983 BFGS: 250 11:49:23 -73.441946 0.054000 BFGS: 251 11:49:23 -73.443655 0.046969 BFGS: 252 11:49:24 -73.439587 0.152209 BFGS: 253 11:49:24 -73.443179 0.069246 BFGS: 254 11:49:24 -73.443453 0.045791 BFGS: 255 11:49:25 -73.443630 0.058914 BFGS: 256 11:49:25 -73.443812 0.053542 BFGS: 257 11:49:26 -73.441863 0.053193 BFGS: 258 11:49:26 -73.443621 0.046959 BFGS: 259 11:49:26 -73.439684 0.150990 BFGS: 260 11:49:27 -73.443164 0.068770 BFGS: 261 11:49:27 -73.443390 0.045806 BFGS: 262 11:49:28 -73.443632 0.058483 BFGS: 263 11:49:28 -73.443821 0.053096 BFGS: 264 11:49:28 -73.441782 0.052329 BFGS: 265 11:49:29 -73.443585 0.046955 BFGS: 266 11:49:29 -73.439790 0.149651 BFGS: 267 11:49:29 -73.443151 0.068271 BFGS: 268 11:49:30 -73.443323 0.045834 BFGS: 269 11:49:30 -73.443636 0.058037 BFGS: 270 11:49:31 -73.443831 0.052648 BFGS: 271 11:49:31 -73.441706 0.051418 BFGS: 272 11:49:31 -73.443548 0.046959 BFGS: 273 11:49:32 -73.439904 0.148202 BFGS: 274 11:49:32 -73.443141 0.067756 BFGS: 275 11:49:32 -73.443253 0.045873 BFGS: 276 11:49:33 -73.443641 0.057581 BFGS: 277 11:49:33 -73.443842 0.052203 BFGS: 278 11:49:34 -73.441633 0.050466 BFGS: 279 11:49:34 -73.443509 0.046970 BFGS: 280 11:49:35 -73.440025 0.146650 BFGS: 281 11:49:35 -73.443134 0.067232 BFGS: 282 11:49:35 -73.443180 0.045924 BFGS: 283 11:49:36 -73.443649 0.057120 BFGS: 284 11:49:36 -73.443855 0.051762 BFGS: 285 11:49:37 -73.441564 0.049482 BFGS: 286 11:49:37 -73.443470 0.046988 BFGS: 287 11:49:37 -73.440151 0.145006 BFGS: 288 11:49:38 -73.443128 0.066705 BFGS: 289 11:49:38 -73.443105 0.045988 BFGS: 290 11:49:39 -73.443657 0.056656 BFGS: 291 11:49:39 -73.443868 0.051328 BFGS: 292 11:49:40 -73.441500 0.048473 BFGS: 293 11:49:40 -73.443430 0.047013 BFGS: 294 11:49:41 -73.440280 0.143268 BFGS: 295 11:49:41 -73.443124 0.066180 BFGS: 296 11:49:42 -73.443027 0.046063 BFGS: 297 11:49:42 -73.443667 0.056195 BFGS: 298 11:49:42 -73.443883 0.050900 BFGS: 299 11:49:43 -73.441443 0.047829 BFGS: 300 11:49:43 -73.443391 0.047044 BFGS: 301 11:49:44 -73.440367 0.102169 BFGS: 302 11:49:44 -73.442936 0.069575 BFGS: 303 11:49:45 -73.441401 0.049707 BFGS: 304 11:49:45 -73.443840 0.051687 BFGS: 305 11:49:45 -73.443436 0.047267 BFGS: 306 11:49:46 -73.443929 0.049703 BFGS: 307 11:49:46 -73.443805 0.047448 BFGS: 308 11:49:47 -73.443907 0.047481 BFGS: 309 11:49:47 -73.439472 0.148567 BFGS: 310 11:49:47 -73.442841 0.071213 BFGS: 311 11:49:48 -73.443096 0.046645 BFGS: 312 11:49:48 -73.443561 0.058293 BFGS: 313 11:49:48 -73.443828 0.052289 BFGS: 314 11:49:49 -73.441347 0.048861 BFGS: 315 11:49:49 -73.443434 0.047199 BFGS: 316 11:49:49 -73.440290 0.100598 BFGS: 317 11:49:50 -73.442899 0.069513 BFGS: 318 11:49:50 -73.441341 0.050306 BFGS: 319 11:49:50 -73.443842 0.051550 BFGS: 320 11:49:51 -73.443414 0.047429 BFGS: 321 11:49:51 -73.443934 0.049478 BFGS: 322 11:49:52 -73.443793 0.047490 BFGS: 323 11:49:52 -73.443898 0.047500 BFGS: 324 11:49:53 -73.439544 0.146986 BFGS: 325 11:49:53 -73.442825 0.070866 BFGS: 326 11:49:54 -73.443029 0.046901 BFGS: 327 11:49:54 -73.443567 0.057923 BFGS: 328 11:49:55 -73.443840 0.051958 BFGS: 329 11:49:55 -73.441293 0.048503 BFGS: 330 11:49:55 -73.443399 0.047287 BFGS: 331 11:49:56 -73.440332 0.099074 BFGS: 332 11:49:56 -73.442909 0.068746 BFGS: 333 11:49:57 -73.441287 0.049676 BFGS: 334 11:49:57 -73.443853 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0.049290 BFGS: 9798 13:01:00 -73.444615 0.044457 BFGS: 9799 13:01:01 -73.444661 0.045086 BFGS: 9800 13:01:01 -73.443475 0.057952 BFGS: 9801 13:01:02 -73.444061 0.032455 BFGS: 9802 13:01:02 -73.443964 0.044433 BFGS: 9803 13:01:02 -73.444571 0.043014 BFGS: 9804 13:01:03 -73.444495 0.043160 BFGS: 9805 13:01:03 -73.444688 0.045353 BFGS: 9806 13:01:04 -73.443452 0.059851 BFGS: 9807 13:01:04 -73.444041 0.032854 BFGS: 9808 13:01:04 -73.443990 0.044173 BFGS: 9809 13:01:05 -73.444553 0.042164 BFGS: 9810 13:01:05 -73.444516 0.043333 BFGS: 9811 13:01:05 -73.444676 0.048752 BFGS: 9812 13:01:06 -73.444626 0.044605 BFGS: 9813 13:01:06 -73.444672 0.045230 BFGS: 9814 13:01:07 -73.443465 0.058519 BFGS: 9815 13:01:07 -73.444052 0.032590 BFGS: 9816 13:01:07 -73.443975 0.044280 BFGS: 9817 13:01:08 -73.444563 0.042642 BFGS: 9818 13:01:08 -73.444504 0.043230 BFGS: 9819 13:01:09 -73.444686 0.049290 BFGS: 9820 13:01:09 -73.444615 0.044457 BFGS: 9821 13:01:09 -73.444661 0.045085 BFGS: 9822 13:01:09 -73.443475 0.057969 BFGS: 9823 13:01:10 -73.444060 0.032459 BFGS: 9824 13:01:10 -73.443964 0.044438 BFGS: 9825 13:01:10 -73.444570 0.043012 BFGS: 9826 13:01:11 -73.444495 0.043160 BFGS: 9827 13:01:11 -73.444688 0.045351 BFGS: 9828 13:01:11 -73.443452 0.059870 BFGS: 9829 13:01:12 -73.444041 0.032859 BFGS: 9830 13:01:12 -73.443990 0.044178 BFGS: 9831 13:01:13 -73.444553 0.042162 BFGS: 9832 13:01:13 -73.444516 0.043333 BFGS: 9833 13:01:13 -73.444676 0.048751 BFGS: 9834 13:01:14 -73.444626 0.044605 BFGS: 9835 13:01:14 -73.444672 0.045229 BFGS: 9836 13:01:15 -73.443465 0.058537 BFGS: 9837 13:01:15 -73.444052 0.032594 BFGS: 9838 13:01:15 -73.443975 0.044285 BFGS: 9839 13:01:16 -73.444563 0.042641 BFGS: 9840 13:01:16 -73.444504 0.043230 BFGS: 9841 13:01:17 -73.444686 0.049289 BFGS: 9842 13:01:17 -73.444615 0.044457 BFGS: 9843 13:01:17 -73.444661 0.045085 BFGS: 9844 13:01:18 -73.443475 0.057987 BFGS: 9845 13:01:18 -73.444060 0.032464 BFGS: 9846 13:01:19 -73.443964 0.044443 BFGS: 9847 13:01:19 -73.444570 0.043010 BFGS: 9848 13:01:19 -73.444495 0.043161 BFGS: 9849 13:01:20 -73.444688 0.045349 BFGS: 9850 13:01:20 -73.443451 0.059889 BFGS: 9851 13:01:21 -73.444041 0.032864 BFGS: 9852 13:01:21 -73.443990 0.044184 BFGS: 9853 13:01:22 -73.444553 0.042160 BFGS: 9854 13:01:22 -73.444516 0.043334 BFGS: 9855 13:01:22 -73.444676 0.048750 BFGS: 9856 13:01:23 -73.444626 0.044605 BFGS: 9857 13:01:23 -73.444672 0.045229 BFGS: 9858 13:01:23 -73.443464 0.058555 BFGS: 9859 13:01:24 -73.444052 0.032599 BFGS: 9860 13:01:24 -73.443975 0.044290 BFGS: 9861 13:01:25 -73.444563 0.042639 BFGS: 9862 13:01:25 -73.444504 0.043231 BFGS: 9863 13:01:25 -73.444686 0.049288 BFGS: 9864 13:01:26 -73.444615 0.044457 BFGS: 9865 13:01:26 -73.444661 0.045085 BFGS: 9866 13:01:26 -73.443475 0.058004 BFGS: 9867 13:01:27 -73.444060 0.032468 BFGS: 9868 13:01:27 -73.443964 0.044448 BFGS: 9869 13:01:28 -73.444570 0.043008 BFGS: 9870 13:01:28 -73.444495 0.043161 BFGS: 9871 13:01:28 -73.444688 0.045347 BFGS: 9872 13:01:29 -73.443451 0.059907 BFGS: 9873 13:01:29 -73.444041 0.032869 BFGS: 9874 13:01:29 -73.443989 0.044188 BFGS: 9875 13:01:30 -73.444553 0.042159 BFGS: 9876 13:01:30 -73.444516 0.043334 BFGS: 9877 13:01:31 -73.444676 0.048750 BFGS: 9878 13:01:31 -73.444626 0.044605 BFGS: 9879 13:01:31 -73.444672 0.045229 BFGS: 9880 13:01:32 -73.443464 0.058572 BFGS: 9881 13:01:32 -73.444051 0.032603 BFGS: 9882 13:01:33 -73.443975 0.044295 BFGS: 9883 13:01:33 -73.444563 0.042637 BFGS: 9884 13:01:34 -73.444504 0.043231 BFGS: 9885 13:01:34 -73.444686 0.049287 BFGS: 9886 13:01:34 -73.444615 0.044457 BFGS: 9887 13:01:35 -73.444661 0.045085 BFGS: 9888 13:01:35 -73.443474 0.058021 BFGS: 9889 13:01:36 -73.444060 0.032472 BFGS: 9890 13:01:36 -73.443963 0.044453 BFGS: 9891 13:01:37 -73.444570 0.043007 BFGS: 9892 13:01:37 -73.444495 0.043162 BFGS: 9893 13:01:37 -73.444688 0.045345 BFGS: 9894 13:01:38 -73.443451 0.059926 BFGS: 9895 13:01:38 -73.444040 0.032873 BFGS: 9896 13:01:38 -73.443989 0.044193 BFGS: 9897 13:01:39 -73.444553 0.042157 BFGS: 9898 13:01:39 -73.444516 0.043334 BFGS: 9899 13:01:40 -73.444676 0.048749 BFGS: 9900 13:01:40 -73.444626 0.044605 BFGS: 9901 13:01:40 -73.444672 0.045229 BFGS: 9902 13:01:40 -73.443464 0.058590 BFGS: 9903 13:01:41 -73.444051 0.032608 BFGS: 9904 13:01:41 -73.443975 0.044300 BFGS: 9905 13:01:42 -73.444563 0.042636 BFGS: 9906 13:01:42 -73.444504 0.043231 BFGS: 9907 13:01:43 -73.444686 0.049287 BFGS: 9908 13:01:43 -73.444615 0.044457 BFGS: 9909 13:01:43 -73.444661 0.045085 BFGS: 9910 13:01:44 -73.443474 0.058038 BFGS: 9911 13:01:44 -73.444060 0.032476 BFGS: 9912 13:01:44 -73.443963 0.044459 BFGS: 9913 13:01:45 -73.444570 0.043005 BFGS: 9914 13:01:45 -73.444495 0.043162 BFGS: 9915 13:01:46 -73.444688 0.045344 BFGS: 9916 13:01:46 -73.443451 0.059944 BFGS: 9917 13:01:46 -73.444040 0.032878 BFGS: 9918 13:01:47 -73.443989 0.044198 BFGS: 9919 13:01:47 -73.444553 0.042156 BFGS: 9920 13:01:47 -73.444516 0.043335 BFGS: 9921 13:01:48 -73.444676 0.048748 BFGS: 9922 13:01:48 -73.444626 0.044605 BFGS: 9923 13:01:49 -73.444672 0.045228 BFGS: 9924 13:01:49 -73.443464 0.058607 BFGS: 9925 13:01:49 -73.444051 0.032612 BFGS: 9926 13:01:50 -73.443975 0.044305 BFGS: 9927 13:01:50 -73.444562 0.042634 BFGS: 9928 13:01:51 -73.444504 0.043232 BFGS: 9929 13:01:51 -73.444686 0.049286 BFGS: 9930 13:01:51 -73.444615 0.044457 BFGS: 9931 13:01:52 -73.444661 0.045085 BFGS: 9932 13:01:52 -73.443474 0.058055 BFGS: 9933 13:01:53 -73.444060 0.032481 BFGS: 9934 13:01:53 -73.443963 0.044464 BFGS: 9935 13:01:53 -73.444570 0.043003 BFGS: 9936 13:01:54 -73.444495 0.043163 BFGS: 9937 13:01:54 -73.444688 0.045342 BFGS: 9938 13:01:55 -73.443451 0.059962 BFGS: 9939 13:01:55 -73.444040 0.032883 BFGS: 9940 13:01:55 -73.443989 0.044203 BFGS: 9941 13:01:56 -73.444553 0.042154 BFGS: 9942 13:01:56 -73.444516 0.043335 BFGS: 9943 13:01:56 -73.444676 0.048748 BFGS: 9944 13:01:57 -73.444626 0.044605 BFGS: 9945 13:01:57 -73.444673 0.045228 BFGS: 9946 13:01:58 -73.443464 0.058624 BFGS: 9947 13:01:58 -73.444051 0.032617 BFGS: 9948 13:01:58 -73.443975 0.044310 BFGS: 9949 13:01:59 -73.444562 0.042632 BFGS: 9950 13:01:59 -73.444504 0.043232 BFGS: 9951 13:01:59 -73.444685 0.049285 BFGS: 9952 13:02:00 -73.444615 0.044457 BFGS: 9953 13:02:00 -73.444661 0.045085 BFGS: 9954 13:02:01 -73.443474 0.058072 BFGS: 9955 13:02:01 -73.444060 0.032485 BFGS: 9956 13:02:01 -73.443963 0.044469 BFGS: 9957 13:02:01 -73.444570 0.043001 BFGS: 9958 13:02:02 -73.444495 0.043163 BFGS: 9959 13:02:02 -73.444688 0.045340 BFGS: 9960 13:02:02 -73.443450 0.059980 BFGS: 9961 13:02:03 -73.444040 0.032888 BFGS: 9962 13:02:03 -73.443989 0.044208 BFGS: 9963 13:02:03 -73.444553 0.042152 BFGS: 9964 13:02:04 -73.444516 0.043336 BFGS: 9965 13:02:04 -73.444676 0.048747 BFGS: 9966 13:02:04 -73.444626 0.044605 BFGS: 9967 13:02:05 -73.444673 0.045228 BFGS: 9968 13:02:05 -73.443464 0.058641 BFGS: 9969 13:02:05 -73.444051 0.032621 BFGS: 9970 13:02:06 -73.443974 0.044315 BFGS: 9971 13:02:06 -73.444562 0.042630 BFGS: 9972 13:02:07 -73.444504 0.043233 BFGS: 9973 13:02:07 -73.444685 0.049285 BFGS: 9974 13:02:08 -73.444615 0.044457 BFGS: 9975 13:02:08 -73.444662 0.045085 BFGS: 9976 13:02:08 -73.443474 0.058089 BFGS: 9977 13:02:09 -73.444060 0.032489 BFGS: 9978 13:02:09 -73.443963 0.044474 BFGS: 9979 13:02:09 -73.444570 0.042999 BFGS: 9980 13:02:10 -73.444495 0.043164 BFGS: 9981 13:02:10 -73.444688 0.045337 BFGS: 9982 13:02:10 -73.443450 0.059998 BFGS: 9983 13:02:11 -73.444040 0.032892 BFGS: 9984 13:02:11 -73.443989 0.044213 BFGS: 9985 13:02:11 -73.444553 0.042151 BFGS: 9986 13:02:12 -73.444516 0.043336 BFGS: 9987 13:02:12 -73.444676 0.048747 BFGS: 9988 13:02:12 -73.444626 0.044605 BFGS: 9989 13:02:13 -73.444673 0.045228 BFGS: 9990 13:02:13 -73.443463 0.058658 BFGS: 9991 13:02:13 -73.444051 0.032626 BFGS: 9992 13:02:14 -73.443974 0.044320 BFGS: 9993 13:02:14 -73.444562 0.042629 BFGS: 9994 13:02:14 -73.444504 0.043233 BFGS: 9995 13:02:14 -73.444685 0.049284 BFGS: 9996 13:02:15 -73.444615 0.044457 BFGS: 9997 13:02:15 -73.444662 0.045085 BFGS: 9998 13:02:15 -73.443474 0.058106 BFGS: 9999 13:02:15 -73.444059 0.032493 BFGS: 10000 13:02:16 -73.443963 0.044479 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.03712900622466928 eV/Angstrom Maximum stress component: 0.00041678051165835794 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[7.32854831e-01 0.00000000e+00 4.56802282e-01] [2.67145169e-01 0.00000000e+00 5.43197718e-01] [2.54138582e-01 0.00000000e+00 1.54887637e-01] [7.45861418e-01 0.00000000e+00 8.45112363e-01] [2.27424295e-01 2.22783704e-01 8.43168479e-01] [7.72575705e-01 2.22783704e-01 1.56831521e-01] [7.72575705e-01 7.77216296e-01 1.56831521e-01] [2.27424295e-01 7.77216296e-01 8.43168479e-01] [7.41970972e-31 7.86361511e-01 4.08601449e-31] [1.25332934e-31 2.13638489e-01 1.22580435e-31] [3.47945194e-01 0.00000000e+00 7.51015725e-01] [6.52054806e-01 0.00000000e+00 2.48984275e-01]] cellpar = Cell([[4.917283590953694, 1.258753235944814e-16, -0.3486279426422493], [-3.618735942023634e-16, 6.118522706927113, -4.0894699965451897e-16], [-1.5861468192196357, -5.240907943245779e-16, 7.352342588025494]]) forces = [[-2.88140397e-02 1.30936908e-18 -2.86090077e-02] [ 2.88140397e-02 -1.30936908e-18 2.86090077e-02] [ 3.11270786e-03 2.16000256e-19 -2.26197372e-03] [-3.11270786e-03 -2.16000256e-19 2.26197372e-03] [ 5.06258251e-03 -4.96929179e-03 -7.37160014e-03] [-5.06258251e-03 -4.96929179e-03 7.37160014e-03] [-5.06258251e-03 4.96929179e-03 7.37160014e-03] [ 5.06258251e-03 4.96929179e-03 -7.37160014e-03] [-6.59721021e-19 1.11544973e-02 -7.45539151e-19] [ 6.59721021e-19 -1.11544973e-02 7.45539151e-19] [ 3.54015843e-02 -1.74090241e-18 3.71290062e-02] [-3.54015843e-02 1.74090241e-18 -3.71290062e-02]] stress = [-3.30024962e-04 2.57596027e-04 -1.72440207e-04 -3.73584677e-20 -4.16780512e-04 5.11559921e-20] energy per atom = -6.0489425575184415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0