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 14:54:09 -69.145611 4.912218 BFGS: 1 14:54:09 -70.585299 4.652257 BFGS: 2 14:54:09 -71.474690 2.364512 BFGS: 3 14:54:09 -71.240210 3.414728 BFGS: 4 14:54:09 -71.712741 6.110883 BFGS: 5 14:54:09 -71.570741 3.305705 BFGS: 6 14:54:09 -72.015149 3.026990 BFGS: 7 14:54:09 -71.635568 3.700282 BFGS: 8 14:54:09 -72.244736 6.972403 BFGS: 9 14:54:09 -71.906993 3.156309 BFGS: 10 14:54:09 -72.361615 2.893843 BFGS: 11 14:54:09 -71.823260 4.332543 BFGS: 12 14:54:09 -72.485514 6.796849 BFGS: 13 14:54:09 -72.051128 3.268880 BFGS: 14 14:54:09 -72.459287 3.133532 BFGS: 15 14:54:09 -71.990317 4.460035 BFGS: 16 14:54:09 -72.619260 5.488180 BFGS: 17 14:54:09 -72.284955 3.269599 BFGS: 18 14:54:09 -72.601684 3.027243 BFGS: 19 14:54:09 -71.932027 4.310487 BFGS: 20 14:54:09 -72.643460 6.206996 BFGS: 21 14:54:09 -72.161625 3.353254 BFGS: 22 14:54:09 -72.551241 3.247672 BFGS: 23 14:54:09 -72.103141 5.033766 BFGS: 24 14:54:09 -72.741846 2.980807 BFGS: 25 14:54:09 -72.742480 2.259211 BFGS: 26 14:54:09 -72.767377 1.700836 BFGS: 27 14:54:09 -72.801407 2.587086 BFGS: 28 14:54:09 -72.827889 2.045856 BFGS: 29 14:54:09 -72.852289 0.655338 BFGS: 30 14:54:09 -72.867373 0.262796 BFGS: 31 14:54:09 -72.896058 0.316474 BFGS: 32 14:54:09 -72.914720 0.886830 BFGS: 33 14:54:09 -72.932034 1.072123 BFGS: 34 14:54:09 -72.950104 0.425930 BFGS: 35 14:54:09 -72.961713 0.578583 BFGS: 36 14:54:09 -72.973512 0.689510 BFGS: 37 14:54:09 -72.985793 0.674743 BFGS: 38 14:54:09 -72.998244 0.636876 BFGS: 39 14:54:09 -73.012033 0.556587 BFGS: 40 14:54:09 -73.023544 0.743067 BFGS: 41 14:54:09 -73.037552 0.467613 BFGS: 42 14:54:09 -73.047903 0.432204 BFGS: 43 14:54:09 -73.060650 0.376945 BFGS: 44 14:54:09 -73.072989 0.422315 BFGS: 45 14:54:09 -73.082134 0.649112 BFGS: 46 14:54:09 -73.087150 0.338800 BFGS: 47 14:54:09 -73.092876 0.438284 BFGS: 48 14:54:09 -73.095474 0.335188 BFGS: 49 14:54:09 -73.098499 0.278388 BFGS: 50 14:54:09 -73.102268 0.355833 BFGS: 51 14:54:09 -73.116699 0.357375 BFGS: 52 14:54:09 -73.126201 0.250038 BFGS: 53 14:54:09 -73.134309 0.365529 BFGS: 54 14:54:09 -73.142842 0.493115 BFGS: 55 14:54:09 -73.153140 0.735127 BFGS: 56 14:54:09 -73.163972 0.968336 BFGS: 57 14:54:09 -73.176149 1.098824 BFGS: 58 14:54:09 -73.188517 1.235288 BFGS: 59 14:54:09 -73.201021 1.340425 BFGS: 60 14:54:09 -73.214030 1.410121 BFGS: 61 14:54:09 -73.226619 1.475151 BFGS: 62 14:54:09 -73.239925 1.515245 BFGS: 63 14:54:09 -73.253258 1.529339 BFGS: 64 14:54:09 -73.266478 1.532590 BFGS: 65 14:54:09 -73.278873 1.530425 BFGS: 66 14:54:09 -73.291688 1.516673 BFGS: 67 14:54:09 -73.304146 1.482307 BFGS: 68 14:54:09 -73.316176 1.442486 BFGS: 69 14:54:09 -73.327091 1.399249 BFGS: 70 14:54:09 -73.338357 1.334984 BFGS: 71 14:54:10 -73.348695 1.270187 BFGS: 72 14:54:10 -73.358412 1.191189 BFGS: 73 14:54:10 -73.367435 1.106302 BFGS: 74 14:54:10 -73.375718 1.014167 BFGS: 75 14:54:10 -73.383220 0.916318 BFGS: 76 14:54:10 -73.389914 0.813594 BFGS: 77 14:54:10 -73.395786 0.707035 BFGS: 78 14:54:10 -73.400833 0.597778 BFGS: 79 14:54:10 -73.405065 0.487364 BFGS: 80 14:54:10 -73.409446 0.370750 BFGS: 81 14:54:10 -73.413410 0.238715 BFGS: 82 14:54:10 -73.416232 0.154574 BFGS: 83 14:54:10 -73.418176 0.216541 BFGS: 84 14:54:10 -73.421838 0.368228 BFGS: 85 14:54:10 -73.425240 0.398176 BFGS: 86 14:54:10 -73.424955 0.294606 BFGS: 87 14:54:10 -73.426254 0.090507 BFGS: 88 14:54:10 -73.427081 0.109833 BFGS: 89 14:54:10 -73.426752 0.093872 BFGS: 90 14:54:10 -73.427404 0.089718 BFGS: 91 14:54:10 -73.427648 0.074078 BFGS: 92 14:54:10 -73.428485 0.107388 BFGS: 93 14:54:10 -73.428932 0.098207 BFGS: 94 14:54:10 -73.430201 0.103229 BFGS: 95 14:54:10 -73.431589 0.153988 BFGS: 96 14:54:10 -73.433484 0.184114 BFGS: 97 14:54:10 -73.435350 0.151018 BFGS: 98 14:54:10 -73.437628 0.133998 BFGS: 99 14:54:10 -73.440031 0.188426 BFGS: 100 14:54:10 -73.441483 0.138215 BFGS: 101 14:54:10 -73.442478 0.116677 BFGS: 102 14:54:10 -73.443119 0.121721 BFGS: 103 14:54:10 -73.443304 0.037663 BFGS: 104 14:54:10 -73.443399 0.063805 BFGS: 105 14:54:10 -73.443410 0.089963 BFGS: 106 14:54:10 -73.443425 0.079344 BFGS: 107 14:54:10 -73.443332 0.064923 BFGS: 108 14:54:10 -73.443407 0.061399 BFGS: 109 14:54:10 -73.443438 0.106916 BFGS: 110 14:54:10 -73.443501 0.057127 BFGS: 111 14:54:10 -73.443541 0.078694 BFGS: 112 14:54:10 -73.443665 0.063356 BFGS: 113 14:54:10 -73.443865 0.041643 BFGS: 114 14:54:10 -73.443891 0.041492 BFGS: 115 14:54:10 -73.443919 0.048356 BFGS: 116 14:54:10 -73.443921 0.056566 BFGS: 117 14:54:10 -73.443922 0.055853 BFGS: 118 14:54:10 -73.443865 0.051972 BFGS: 119 14:54:10 -73.443910 0.048025 BFGS: 120 14:54:10 -73.443771 0.079744 BFGS: 121 14:54:10 -73.443885 0.063668 BFGS: 122 14:54:10 -73.443805 0.061621 BFGS: 123 14:54:10 -73.443926 0.048146 BFGS: 124 14:54:10 -73.443650 0.088323 BFGS: 125 14:54:10 -73.443848 0.067296 BFGS: 126 14:54:10 -73.443748 0.066758 BFGS: 127 14:54:10 -73.443928 0.053473 BFGS: 128 14:54:10 -73.443897 0.047561 BFGS: 129 14:54:10 -73.443928 0.048056 BFGS: 130 14:54:10 -73.443446 0.102604 BFGS: 131 14:54:10 -73.443796 0.070449 BFGS: 132 14:54:10 -73.443646 0.067465 BFGS: 133 14:54:10 -73.443920 0.054122 BFGS: 134 14:54:10 -73.443891 0.047481 BFGS: 135 14:54:10 -73.443935 0.051980 BFGS: 136 14:54:10 -73.443926 0.047955 BFGS: 137 14:54:10 -73.443936 0.048081 BFGS: 138 14:54:10 -73.443153 0.118013 BFGS: 139 14:54:11 -73.443716 0.078082 BFGS: 140 14:54:11 -73.443543 0.074308 BFGS: 141 14:54:11 -73.443898 0.056588 BFGS: 142 14:54:11 -73.443903 0.047491 BFGS: 143 14:54:11 -73.443919 0.053414 BFGS: 144 14:54:11 -73.443931 0.052047 BFGS: 145 14:54:11 -73.443372 0.063065 BFGS: 146 14:54:11 -73.443818 0.047434 BFGS: 147 14:54:11 -73.441998 0.156736 BFGS: 148 14:54:11 -73.443758 0.066923 BFGS: 149 14:54:11 -73.443840 0.047441 BFGS: 150 14:54:11 -73.443862 0.058375 BFGS: 151 14:54:11 -73.443906 0.055257 BFGS: 152 14:54:11 -73.443221 0.062068 BFGS: 153 14:54:11 -73.443821 0.047445 BFGS: 154 14:54:11 -73.441297 0.162428 BFGS: 155 14:54:11 -73.443699 0.068698 BFGS: 156 14:54:11 -73.443848 0.046208 BFGS: 157 14:54:11 -73.443831 0.059648 BFGS: 158 14:54:11 -73.443886 0.056235 BFGS: 159 14:54:11 -73.443115 0.060540 BFGS: 160 14:54:11 -73.443827 0.047461 BFGS: 161 14:54:11 -73.440645 0.167873 BFGS: 162 14:54:11 -73.443638 0.069951 BFGS: 163 14:54:11 -73.443850 0.046077 BFGS: 164 14:54:11 -73.443800 0.060449 BFGS: 165 14:54:11 -73.443868 0.056711 BFGS: 166 14:54:11 -73.443019 0.059669 BFGS: 167 14:54:11 -73.443834 0.047446 BFGS: 168 14:54:11 -73.439995 0.173150 BFGS: 169 14:54:11 -73.443574 0.071119 BFGS: 170 14:54:11 -73.443846 0.046096 BFGS: 171 14:54:11 -73.443770 0.061017 BFGS: 172 14:54:11 -73.443851 0.056942 BFGS: 173 14:54:11 -73.442927 0.059188 BFGS: 174 14:54:11 -73.443839 0.047414 BFGS: 175 14:54:11 -73.439323 0.178325 BFGS: 176 14:54:11 -73.443507 0.072255 BFGS: 177 14:54:11 -73.443835 0.046332 BFGS: 178 14:54:11 -73.443741 0.061446 BFGS: 179 14:54:12 -73.443835 0.057027 BFGS: 180 14:54:12 -73.442837 0.058881 BFGS: 181 14:54:12 -73.443841 0.047376 BFGS: 182 14:54:12 -73.439176 0.176807 BFGS: 183 14:54:12 -73.443461 0.072293 BFGS: 184 14:54:12 -73.443826 0.046285 BFGS: 185 14:54:12 -73.443719 0.061490 BFGS: 186 14:54:12 -73.443823 0.056932 BFGS: 187 14:54:12 -73.442749 0.058515 BFGS: 188 14:54:12 -73.443839 0.047326 BFGS: 189 14:54:12 -73.439188 0.173642 BFGS: 190 14:54:12 -73.443425 0.072035 BFGS: 191 14:54:12 -73.443814 0.046108 BFGS: 192 14:54:12 -73.443701 0.061402 BFGS: 193 14:54:12 -73.443814 0.056751 BFGS: 194 14:54:12 -73.442659 0.058147 BFGS: 195 14:54:12 -73.443832 0.047272 BFGS: 196 14:54:12 -73.439199 0.170737 BFGS: 197 14:54:12 -73.443389 0.071810 BFGS: 198 14:54:12 -73.443795 0.045982 BFGS: 199 14:54:12 -73.443686 0.061280 BFGS: 200 14:54:12 -73.443806 0.056523 BFGS: 201 14:54:12 -73.442569 0.057794 BFGS: 202 14:54:12 -73.443821 0.047219 BFGS: 203 14:54:12 -73.439214 0.167981 BFGS: 204 14:54:12 -73.443356 0.071597 BFGS: 205 14:54:12 -73.443771 0.045943 BFGS: 206 14:54:12 -73.443672 0.061120 BFGS: 207 14:54:12 -73.443800 0.056253 BFGS: 208 14:54:12 -73.442479 0.057428 BFGS: 209 14:54:12 -73.443807 0.047168 BFGS: 210 14:54:12 -73.439235 0.165272 BFGS: 211 14:54:13 -73.443323 0.071371 BFGS: 212 14:54:13 -73.443741 0.045904 BFGS: 213 14:54:13 -73.443659 0.060919 BFGS: 214 14:54:13 -73.443796 0.055945 BFGS: 215 14:54:13 -73.442388 0.057022 BFGS: 216 14:54:13 -73.443789 0.047121 BFGS: 217 14:54:13 -73.439265 0.162542 BFGS: 218 14:54:13 -73.443293 0.071115 BFGS: 219 14:54:13 -73.443706 0.045867 BFGS: 220 14:54:13 -73.443649 0.060675 BFGS: 221 14:54:13 -73.443794 0.055601 BFGS: 222 14:54:13 -73.442297 0.056558 BFGS: 223 14:54:13 -73.443768 0.047079 BFGS: 224 14:54:13 -73.439306 0.159751 BFGS: 225 14:54:13 -73.443265 0.070821 BFGS: 226 14:54:13 -73.443665 0.045835 BFGS: 227 14:54:13 -73.443641 0.060390 BFGS: 228 14:54:13 -73.443794 0.055228 BFGS: 229 14:54:13 -73.442207 0.056026 BFGS: 230 14:54:13 -73.443744 0.047042 BFGS: 231 14:54:13 -73.439359 0.156882 BFGS: 232 14:54:13 -73.443240 0.070486 BFGS: 233 14:54:13 -73.443619 0.045810 BFGS: 234 14:54:13 -73.443635 0.060067 BFGS: 235 14:54:13 -73.443796 0.054831 BFGS: 236 14:54:13 -73.442118 0.055422 BFGS: 237 14:54:13 -73.443717 0.047011 BFGS: 238 14:54:13 -73.439424 0.154273 BFGS: 239 14:54:13 -73.443217 0.070110 BFGS: 240 14:54:13 -73.443568 0.045794 BFGS: 241 14:54:13 -73.443631 0.059711 BFGS: 242 14:54:13 -73.443800 0.054414 BFGS: 243 14:54:13 -73.442031 0.054745 BFGS: 244 14:54:13 -73.443688 0.046987 BFGS: 245 14:54:13 -73.439500 0.153304 BFGS: 246 14:54:13 -73.443196 0.069695 BFGS: 247 14:54:14 -73.443513 0.045787 BFGS: 248 14:54:14 -73.443630 0.059325 BFGS: 249 14:54:14 -73.443805 0.053983 BFGS: 250 14:54:14 -73.441946 0.054000 BFGS: 251 14:54:14 -73.443655 0.046969 BFGS: 252 14:54:14 -73.439587 0.152209 BFGS: 253 14:54:14 -73.443179 0.069246 BFGS: 254 14:54:14 -73.443453 0.045791 BFGS: 255 14:54:14 -73.443630 0.058914 BFGS: 256 14:54:14 -73.443812 0.053542 BFGS: 257 14:54:14 -73.441863 0.053193 BFGS: 258 14:54:14 -73.443621 0.046959 BFGS: 259 14:54:14 -73.439684 0.150990 BFGS: 260 14:54:14 -73.443164 0.068770 BFGS: 261 14:54:14 -73.443390 0.045806 BFGS: 262 14:54:14 -73.443632 0.058483 BFGS: 263 14:54:14 -73.443821 0.053096 BFGS: 264 14:54:14 -73.441782 0.052329 BFGS: 265 14:54:14 -73.443585 0.046955 BFGS: 266 14:54:14 -73.439790 0.149651 BFGS: 267 14:54:14 -73.443151 0.068271 BFGS: 268 14:54:14 -73.443323 0.045834 BFGS: 269 14:54:14 -73.443636 0.058037 BFGS: 270 14:54:14 -73.443831 0.052648 BFGS: 271 14:54:14 -73.441706 0.051418 BFGS: 272 14:54:14 -73.443548 0.046959 BFGS: 273 14:54:14 -73.439904 0.148202 BFGS: 274 14:54:14 -73.443141 0.067756 BFGS: 275 14:54:14 -73.443253 0.045873 BFGS: 276 14:54:14 -73.443641 0.057581 BFGS: 277 14:54:14 -73.443842 0.052203 BFGS: 278 14:54:14 -73.441633 0.050466 BFGS: 279 14:54:14 -73.443509 0.046970 BFGS: 280 14:54:15 -73.440025 0.146650 BFGS: 281 14:54:15 -73.443134 0.067232 BFGS: 282 14:54:15 -73.443180 0.045924 BFGS: 283 14:54:15 -73.443649 0.057120 BFGS: 284 14:54:15 -73.443855 0.051762 BFGS: 285 14:54:15 -73.441564 0.049482 BFGS: 286 14:54:15 -73.443470 0.046988 BFGS: 287 14:54:15 -73.440151 0.145006 BFGS: 288 14:54:15 -73.443128 0.066705 BFGS: 289 14:54:15 -73.443105 0.045988 BFGS: 290 14:54:15 -73.443657 0.056656 BFGS: 291 14:54:15 -73.443868 0.051328 BFGS: 292 14:54:15 -73.441500 0.048473 BFGS: 293 14:54:15 -73.443430 0.047013 BFGS: 294 14:54:15 -73.440280 0.143268 BFGS: 295 14:54:15 -73.443124 0.066180 BFGS: 296 14:54:15 -73.443027 0.046063 BFGS: 297 14:54:15 -73.443667 0.056195 BFGS: 298 14:54:15 -73.443883 0.050900 BFGS: 299 14:54:15 -73.441443 0.047829 BFGS: 300 14:54:15 -73.443391 0.047044 BFGS: 301 14:54:15 -73.440367 0.102169 BFGS: 302 14:54:15 -73.442936 0.069575 BFGS: 303 14:54:15 -73.441401 0.049707 BFGS: 304 14:54:15 -73.443840 0.051687 BFGS: 305 14:54:15 -73.443436 0.047267 BFGS: 306 14:54:15 -73.443929 0.049703 BFGS: 307 14:54:15 -73.443805 0.047448 BFGS: 308 14:54:15 -73.443907 0.047481 BFGS: 309 14:54:15 -73.439472 0.148567 BFGS: 310 14:54:15 -73.442841 0.071213 BFGS: 311 14:54:15 -73.443096 0.046645 BFGS: 312 14:54:16 -73.443561 0.058293 BFGS: 313 14:54:16 -73.443828 0.052289 BFGS: 314 14:54:16 -73.441347 0.048861 BFGS: 315 14:54:16 -73.443434 0.047199 BFGS: 316 14:54:16 -73.440290 0.100598 BFGS: 317 14:54:16 -73.442899 0.069513 BFGS: 318 14:54:16 -73.441341 0.050306 BFGS: 319 14:54:16 -73.443842 0.051550 BFGS: 320 14:54:16 -73.443414 0.047429 BFGS: 321 14:54:16 -73.443934 0.049478 BFGS: 322 14:54:16 -73.443793 0.047490 BFGS: 323 14:54:16 -73.443898 0.047500 BFGS: 324 14:54:16 -73.439544 0.146986 BFGS: 325 14:54:16 -73.442825 0.070866 BFGS: 326 14:54:16 -73.443029 0.046901 BFGS: 327 14:54:16 -73.443567 0.057923 BFGS: 328 14:54:16 -73.443840 0.051958 BFGS: 329 14:54:16 -73.441293 0.048503 BFGS: 330 14:54:16 -73.443399 0.047287 BFGS: 331 14:54:16 -73.440332 0.099074 BFGS: 332 14:54:16 -73.442909 0.068746 BFGS: 333 14:54:16 -73.441287 0.049676 BFGS: 334 14:54:16 -73.443853 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0.057973 BFGS: 9823 14:57:33 -73.444060 0.032460 BFGS: 9824 14:57:33 -73.443964 0.044439 BFGS: 9825 14:57:33 -73.444570 0.043012 BFGS: 9826 14:57:33 -73.444495 0.043160 BFGS: 9827 14:57:33 -73.444688 0.045352 BFGS: 9828 14:57:33 -73.443452 0.059874 BFGS: 9829 14:57:33 -73.444041 0.032860 BFGS: 9830 14:57:33 -73.443990 0.044179 BFGS: 9831 14:57:33 -73.444553 0.042162 BFGS: 9832 14:57:33 -73.444516 0.043333 BFGS: 9833 14:57:33 -73.444676 0.048751 BFGS: 9834 14:57:33 -73.444626 0.044605 BFGS: 9835 14:57:33 -73.444672 0.045230 BFGS: 9836 14:57:33 -73.443465 0.058541 BFGS: 9837 14:57:33 -73.444052 0.032595 BFGS: 9838 14:57:33 -73.443975 0.044286 BFGS: 9839 14:57:33 -73.444563 0.042641 BFGS: 9840 14:57:33 -73.444504 0.043230 BFGS: 9841 14:57:33 -73.444686 0.049289 BFGS: 9842 14:57:33 -73.444615 0.044457 BFGS: 9843 14:57:33 -73.444661 0.045086 BFGS: 9844 14:57:33 -73.443475 0.057990 BFGS: 9845 14:57:33 -73.444060 0.032465 BFGS: 9846 14:57:33 -73.443964 0.044444 BFGS: 9847 14:57:33 -73.444570 0.043010 BFGS: 9848 14:57:33 -73.444495 0.043161 BFGS: 9849 14:57:33 -73.444688 0.045350 BFGS: 9850 14:57:33 -73.443451 0.059893 BFGS: 9851 14:57:33 -73.444041 0.032865 BFGS: 9852 14:57:33 -73.443989 0.044184 BFGS: 9853 14:57:33 -73.444553 0.042160 BFGS: 9854 14:57:33 -73.444516 0.043334 BFGS: 9855 14:57:34 -73.444676 0.048750 BFGS: 9856 14:57:34 -73.444626 0.044605 BFGS: 9857 14:57:34 -73.444672 0.045229 BFGS: 9858 14:57:34 -73.443464 0.058558 BFGS: 9859 14:57:34 -73.444052 0.032600 BFGS: 9860 14:57:34 -73.443975 0.044291 BFGS: 9861 14:57:34 -73.444563 0.042639 BFGS: 9862 14:57:34 -73.444504 0.043231 BFGS: 9863 14:57:34 -73.444686 0.049288 BFGS: 9864 14:57:34 -73.444615 0.044457 BFGS: 9865 14:57:34 -73.444661 0.045085 BFGS: 9866 14:57:34 -73.443475 0.058008 BFGS: 9867 14:57:34 -73.444060 0.032469 BFGS: 9868 14:57:34 -73.443964 0.044449 BFGS: 9869 14:57:34 -73.444570 0.043008 BFGS: 9870 14:57:34 -73.444495 0.043161 BFGS: 9871 14:57:34 -73.444688 0.045348 BFGS: 9872 14:57:34 -73.443451 0.059911 BFGS: 9873 14:57:34 -73.444041 0.032870 BFGS: 9874 14:57:34 -73.443989 0.044189 BFGS: 9875 14:57:34 -73.444553 0.042159 BFGS: 9876 14:57:34 -73.444516 0.043334 BFGS: 9877 14:57:34 -73.444676 0.048750 BFGS: 9878 14:57:34 -73.444626 0.044605 BFGS: 9879 14:57:34 -73.444672 0.045229 BFGS: 9880 14:57:34 -73.443464 0.058576 BFGS: 9881 14:57:34 -73.444051 0.032604 BFGS: 9882 14:57:34 -73.443975 0.044296 BFGS: 9883 14:57:34 -73.444563 0.042637 BFGS: 9884 14:57:34 -73.444504 0.043231 BFGS: 9885 14:57:34 -73.444686 0.049288 BFGS: 9886 14:57:34 -73.444615 0.044457 BFGS: 9887 14:57:34 -73.444661 0.045085 BFGS: 9888 14:57:34 -73.443474 0.058025 BFGS: 9889 14:57:34 -73.444060 0.032473 BFGS: 9890 14:57:34 -73.443963 0.044454 BFGS: 9891 14:57:34 -73.444570 0.043006 BFGS: 9892 14:57:34 -73.444495 0.043162 BFGS: 9893 14:57:34 -73.444688 0.045346 BFGS: 9894 14:57:34 -73.443451 0.059929 BFGS: 9895 14:57:34 -73.444040 0.032874 BFGS: 9896 14:57:34 -73.443989 0.044194 BFGS: 9897 14:57:34 -73.444553 0.042157 BFGS: 9898 14:57:34 -73.444516 0.043335 BFGS: 9899 14:57:34 -73.444676 0.048749 BFGS: 9900 14:57:34 -73.444626 0.044605 BFGS: 9901 14:57:34 -73.444672 0.045229 BFGS: 9902 14:57:34 -73.443464 0.058593 BFGS: 9903 14:57:34 -73.444051 0.032609 BFGS: 9904 14:57:34 -73.443975 0.044301 BFGS: 9905 14:57:34 -73.444563 0.042635 BFGS: 9906 14:57:34 -73.444504 0.043231 BFGS: 9907 14:57:34 -73.444686 0.049287 BFGS: 9908 14:57:34 -73.444615 0.044457 BFGS: 9909 14:57:34 -73.444661 0.045085 BFGS: 9910 14:57:34 -73.443474 0.058042 BFGS: 9911 14:57:34 -73.444060 0.032477 BFGS: 9912 14:57:34 -73.443963 0.044459 BFGS: 9913 14:57:34 -73.444570 0.043005 BFGS: 9914 14:57:34 -73.444495 0.043162 BFGS: 9915 14:57:34 -73.444688 0.045344 BFGS: 9916 14:57:34 -73.443451 0.059948 BFGS: 9917 14:57:34 -73.444040 0.032879 BFGS: 9918 14:57:34 -73.443989 0.044199 BFGS: 9919 14:57:34 -73.444553 0.042155 BFGS: 9920 14:57:34 -73.444516 0.043335 BFGS: 9921 14:57:34 -73.444676 0.048749 BFGS: 9922 14:57:34 -73.444626 0.044605 BFGS: 9923 14:57:34 -73.444672 0.045229 BFGS: 9924 14:57:34 -73.443464 0.058611 BFGS: 9925 14:57:34 -73.444051 0.032613 BFGS: 9926 14:57:34 -73.443975 0.044306 BFGS: 9927 14:57:34 -73.444563 0.042634 BFGS: 9928 14:57:35 -73.444504 0.043232 BFGS: 9929 14:57:35 -73.444686 0.049286 BFGS: 9930 14:57:35 -73.444615 0.044457 BFGS: 9931 14:57:35 -73.444661 0.045085 BFGS: 9932 14:57:35 -73.443474 0.058059 BFGS: 9933 14:57:35 -73.444060 0.032482 BFGS: 9934 14:57:35 -73.443963 0.044465 BFGS: 9935 14:57:35 -73.444570 0.043003 BFGS: 9936 14:57:35 -73.444495 0.043163 BFGS: 9937 14:57:35 -73.444688 0.045342 BFGS: 9938 14:57:35 -73.443451 0.059966 BFGS: 9939 14:57:35 -73.444040 0.032884 BFGS: 9940 14:57:35 -73.443989 0.044204 BFGS: 9941 14:57:35 -73.444553 0.042154 BFGS: 9942 14:57:35 -73.444516 0.043335 BFGS: 9943 14:57:35 -73.444676 0.048748 BFGS: 9944 14:57:35 -73.444626 0.044605 BFGS: 9945 14:57:35 -73.444673 0.045228 BFGS: 9946 14:57:35 -73.443464 0.058628 BFGS: 9947 14:57:35 -73.444051 0.032618 BFGS: 9948 14:57:35 -73.443974 0.044311 BFGS: 9949 14:57:35 -73.444562 0.042632 BFGS: 9950 14:57:35 -73.444504 0.043232 BFGS: 9951 14:57:35 -73.444686 0.049286 BFGS: 9952 14:57:35 -73.444615 0.044457 BFGS: 9953 14:57:35 -73.444661 0.045085 BFGS: 9954 14:57:35 -73.443474 0.058076 BFGS: 9955 14:57:35 -73.444060 0.032486 BFGS: 9956 14:57:35 -73.443963 0.044470 BFGS: 9957 14:57:35 -73.444570 0.043001 BFGS: 9958 14:57:35 -73.444495 0.043163 BFGS: 9959 14:57:35 -73.444688 0.045340 BFGS: 9960 14:57:35 -73.443450 0.059984 BFGS: 9961 14:57:35 -73.444040 0.032889 BFGS: 9962 14:57:35 -73.443989 0.044209 BFGS: 9963 14:57:35 -73.444553 0.042152 BFGS: 9964 14:57:35 -73.444516 0.043336 BFGS: 9965 14:57:35 -73.444676 0.048747 BFGS: 9966 14:57:35 -73.444626 0.044605 BFGS: 9967 14:57:35 -73.444673 0.045228 BFGS: 9968 14:57:35 -73.443464 0.058645 BFGS: 9969 14:57:35 -73.444051 0.032622 BFGS: 9970 14:57:35 -73.443974 0.044316 BFGS: 9971 14:57:35 -73.444562 0.042630 BFGS: 9972 14:57:35 -73.444504 0.043233 BFGS: 9973 14:57:35 -73.444685 0.049285 BFGS: 9974 14:57:35 -73.444615 0.044457 BFGS: 9975 14:57:35 -73.444661 0.045085 BFGS: 9976 14:57:35 -73.443474 0.058093 BFGS: 9977 14:57:35 -73.444060 0.032490 BFGS: 9978 14:57:35 -73.443963 0.044475 BFGS: 9979 14:57:35 -73.444570 0.042999 BFGS: 9980 14:57:35 -73.444495 0.043164 BFGS: 9981 14:57:35 -73.444688 0.045338 BFGS: 9982 14:57:35 -73.443450 0.060002 BFGS: 9983 14:57:35 -73.444040 0.032893 BFGS: 9984 14:57:35 -73.443989 0.044214 BFGS: 9985 14:57:35 -73.444553 0.042151 BFGS: 9986 14:57:35 -73.444516 0.043336 BFGS: 9987 14:57:35 -73.444676 0.048747 BFGS: 9988 14:57:35 -73.444626 0.044605 BFGS: 9989 14:57:35 -73.444673 0.045228 BFGS: 9990 14:57:35 -73.443463 0.058662 BFGS: 9991 14:57:35 -73.444051 0.032627 BFGS: 9992 14:57:35 -73.443974 0.044321 BFGS: 9993 14:57:35 -73.444562 0.042629 BFGS: 9994 14:57:35 -73.444504 0.043233 BFGS: 9995 14:57:35 -73.444685 0.049284 BFGS: 9996 14:57:35 -73.444615 0.044457 BFGS: 9997 14:57:35 -73.444662 0.045085 BFGS: 9998 14:57:35 -73.443474 0.058110 BFGS: 9999 14:57:35 -73.444059 0.032494 BFGS: 10000 14:57:36 -73.443963 0.044480 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.03712794618597587 eV/Angstrom Maximum stress component: 0.00041675812944397934 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[7.32854837e-01 5.60039529e-31 4.56802299e-01] [2.67145163e-01 0.00000000e+00 5.43197701e-01] [2.54138581e-01 0.00000000e+00 1.54887637e-01] [7.45861419e-01 8.70277254e-31 8.45112363e-01] [2.27424282e-01 2.22783708e-01 8.43168467e-01] [7.72575718e-01 2.22783708e-01 1.56831533e-01] [7.72575718e-01 7.77216292e-01 1.56831533e-01] [2.27424282e-01 7.77216292e-01 8.43168467e-01] [0.00000000e+00 7.86361507e-01 0.00000000e+00] [0.00000000e+00 2.13638493e-01 0.00000000e+00] [3.47945180e-01 5.92272020e-31 7.51015711e-01] [6.52054820e-01 9.66974726e-32 2.48984289e-01]] cellpar = Cell([[4.917283458901653, -1.0944785043973846e-16, -0.3486276136225528], [1.736057722893412e-16, 6.11852267603238, 2.0702151743874555e-16], [-1.586147266152026, 2.933615879190833e-16, 7.352342402899586]]) forces = [[-2.88140899e-02 -4.51223837e-19 -2.86093060e-02] [ 2.88140899e-02 4.51223837e-19 2.86093060e-02] [ 3.11336714e-03 -1.42054679e-19 -2.26198287e-03] [-3.11336714e-03 1.42054679e-19 2.26198287e-03] [ 5.06254873e-03 -4.96830351e-03 -7.37141312e-03] [-5.06254873e-03 -4.96830351e-03 7.37141312e-03] [-5.06254873e-03 4.96830351e-03 7.37141312e-03] [ 5.06254873e-03 4.96830351e-03 -7.37141312e-03] [ 3.16503332e-19 1.11547720e-02 3.77424087e-19] [-3.16503332e-19 -1.11547720e-02 -3.77424087e-19] [ 3.54033788e-02 6.24849732e-19 3.71279462e-02] [-3.54033788e-02 -6.24849732e-19 -3.71279462e-02]] stress = [-3.30044748e-04 2.57572414e-04 -1.72449075e-04 1.16084768e-20 -4.16758129e-04 1.67744211e-20] energy per atom = -6.048942555909502 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0