element(s): ['O', 'V'] AFLOW prototype label: A5B2_mP14_11_5e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5471', '0.47848843', '0.84375455', '89.6861', '0.82836993', '0.43851877', '0.030412266', '0.85515874', '0.52760529', '0.68303584', '0.71537501', '0.036627559', '0.18532434', '0.26022332', '0.90568045', '0.19221824', '0.73384745', '0.73908721'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.56148123 0.25 0.82836993] [0.14484126 0.25 0.03041227] [0.31696416 0.25 0.52760529] [0.96337244 0.25 0.71537501] [0.73977668 0.25 0.18532434] [0.80778176 0.25 0.90568045] [0.26091279 0.25 0.73384745]] spacegroup = 11 cell = [[6.3679, 0, 0], [0, 3.6112, 0], [-0.041347248594596, 0, 7.5469867374359]] ========================================= Step Time Energy fmax BFGS: 0 11:04:18 -80.777226 8.758102 BFGS: 1 11:04:18 -81.734720 2.993909 BFGS: 2 11:04:18 -81.744194 4.757556 BFGS: 3 11:04:18 -82.314866 6.564350 BFGS: 4 11:04:18 -82.203861 3.313639 BFGS: 5 11:04:18 -82.438237 3.173486 BFGS: 6 11:04:18 -82.833263 4.020713 BFGS: 7 11:04:18 -82.738951 8.680442 BFGS: 8 11:04:18 -82.940486 3.262760 BFGS: 9 11:04:18 -83.058698 1.420725 BFGS: 10 11:04:18 -83.116740 4.058758 BFGS: 11 11:04:18 -83.208652 2.577202 BFGS: 12 11:04:18 -83.298027 2.113381 BFGS: 13 11:04:18 -83.390691 3.002747 BFGS: 14 11:04:18 -83.478778 4.602770 BFGS: 15 11:04:18 -83.559884 5.873009 BFGS: 16 11:04:19 -83.616307 7.147137 BFGS: 17 11:04:19 -83.692776 4.952558 BFGS: 18 11:04:19 -83.775010 5.956223 BFGS: 19 11:04:19 -83.867420 6.333518 BFGS: 20 11:04:19 -83.938617 6.311079 BFGS: 21 11:04:19 -84.008753 6.057882 BFGS: 22 11:04:19 -84.071613 5.888933 BFGS: 23 11:04:19 -84.128853 5.880719 BFGS: 24 11:04:19 -84.186962 5.751721 BFGS: 25 11:04:19 -84.240331 5.757004 BFGS: 26 11:04:19 -84.301767 5.499844 BFGS: 27 11:04:19 -84.370266 5.808367 BFGS: 28 11:04:19 -84.448099 4.750946 BFGS: 29 11:04:19 -84.436027 8.960848 BFGS: 30 11:04:19 -84.525318 2.817199 BFGS: 31 11:04:19 -84.566700 2.982598 BFGS: 32 11:04:19 -84.617053 4.390510 BFGS: 33 11:04:19 -84.645406 7.401630 BFGS: 34 11:04:19 -84.704236 4.406883 BFGS: 35 11:04:19 -84.744816 4.415543 BFGS: 36 11:04:19 -84.773315 4.215863 BFGS: 37 11:04:19 -84.782151 4.221499 BFGS: 38 11:04:19 -84.797228 4.046191 BFGS: 39 11:04:19 -84.830865 3.190184 BFGS: 40 11:04:19 -84.849955 2.464846 BFGS: 41 11:04:19 -84.869622 2.266294 BFGS: 42 11:04:19 -84.879574 2.302889 BFGS: 43 11:04:19 -84.890789 2.133799 BFGS: 44 11:04:19 -84.904029 1.772402 BFGS: 45 11:04:20 -84.913984 1.383310 BFGS: 46 11:04:20 -84.920028 1.159498 BFGS: 47 11:04:20 -84.924477 1.008021 BFGS: 48 11:04:20 -84.930230 0.853210 BFGS: 49 11:04:20 -84.938957 0.602474 BFGS: 50 11:04:20 -84.948903 0.539190 BFGS: 51 11:04:20 -84.955626 0.437162 BFGS: 52 11:04:20 -84.958721 0.300865 BFGS: 53 11:04:20 -84.961358 0.310183 BFGS: 54 11:04:20 -84.964585 0.516247 BFGS: 55 11:04:20 -84.967289 0.442069 BFGS: 56 11:04:20 -84.968583 0.280980 BFGS: 57 11:04:20 -84.969297 0.179992 BFGS: 58 11:04:20 -84.970012 0.282948 BFGS: 59 11:04:20 -84.970817 0.341638 BFGS: 60 11:04:20 -84.971731 0.312131 BFGS: 61 11:04:20 -84.972506 0.217455 BFGS: 62 11:04:20 -84.973320 0.108066 BFGS: 63 11:04:21 -84.974117 0.071039 BFGS: 64 11:04:21 -84.974721 0.067918 BFGS: 65 11:04:21 -84.975116 0.128706 BFGS: 66 11:04:21 -84.975468 0.228434 BFGS: 67 11:04:21 -84.975825 0.336475 BFGS: 68 11:04:21 -84.976121 0.396350 BFGS: 69 11:04:21 -84.976334 0.389616 BFGS: 70 11:04:21 -84.976536 0.348460 BFGS: 71 11:04:21 -84.976905 0.277452 BFGS: 72 11:04:21 -84.977651 0.181658 BFGS: 73 11:04:21 -84.978846 0.100143 BFGS: 74 11:04:21 -84.980001 0.106051 BFGS: 75 11:04:21 -84.980673 0.148277 BFGS: 76 11:04:21 -84.981182 0.204430 BFGS: 77 11:04:21 -84.982011 0.267645 BFGS: 78 11:04:21 -84.983718 0.351693 BFGS: 79 11:04:21 -84.985677 0.387229 BFGS: 80 11:04:22 -84.989820 0.390266 BFGS: 81 11:04:22 -84.997604 0.318161 BFGS: 82 11:04:22 -85.004323 0.193053 BFGS: 83 11:04:22 -85.010371 0.191714 BFGS: 84 11:04:22 -85.007126 0.450297 BFGS: 85 11:04:22 -85.011411 0.416307 BFGS: 86 11:04:22 -85.009111 0.162775 BFGS: 87 11:04:22 -85.013376 0.173561 BFGS: 88 11:04:22 -85.008583 0.410778 BFGS: 89 11:04:22 -85.012148 0.247390 BFGS: 90 11:04:22 -85.009414 0.148643 BFGS: 91 11:04:22 -85.014283 0.123376 BFGS: 92 11:04:22 -85.013380 0.116252 BFGS: 93 11:04:22 -85.014393 0.100032 BFGS: 94 11:04:22 -85.011543 0.244695 BFGS: 95 11:04:23 -85.013133 0.170930 BFGS: 96 11:04:23 -85.011462 0.140349 BFGS: 97 11:04:23 -85.014424 0.112714 BFGS: 98 11:04:23 -85.014926 0.092937 BFGS: 99 11:04:23 -85.009372 0.191959 BFGS: 100 11:04:23 -85.014130 0.137275 BFGS: 101 11:04:23 -85.012301 0.199888 BFGS: 102 11:04:23 -85.013855 0.128280 BFGS: 103 11:04:23 -85.010775 0.189799 BFGS: 104 11:04:23 -85.014873 0.098904 BFGS: 105 11:04:23 -85.015258 0.095719 BFGS: 106 11:04:23 -85.010626 0.202388 BFGS: 107 11:04:23 -85.014515 0.149592 BFGS: 108 11:04:24 -85.012461 0.181372 BFGS: 109 11:04:24 -85.013979 0.115838 BFGS: 110 11:04:24 -85.011120 0.209946 BFGS: 111 11:04:24 -85.014906 0.098905 BFGS: 112 11:04:24 -85.015265 0.100356 BFGS: 113 11:04:24 -85.011088 0.214528 BFGS: 114 11:04:24 -85.015103 0.155262 BFGS: 115 11:04:24 -85.012464 0.169530 BFGS: 116 11:04:24 -85.013948 0.110752 BFGS: 117 11:04:24 -85.011685 0.215811 BFGS: 118 11:04:24 -85.014853 0.099217 BFGS: 119 11:04:24 -85.015215 0.101819 BFGS: 120 11:04:24 -85.011257 0.223865 BFGS: 121 11:04:24 -85.015421 0.114883 BFGS: 122 11:04:25 -85.014968 0.160435 BFGS: 123 11:04:25 -85.015447 0.113562 BFGS: 124 11:04:25 -85.015445 0.154120 BFGS: 125 11:04:25 -85.015458 0.111823 BFGS: 126 11:04:25 -85.015466 0.109126 BFGS: 127 11:04:25 -85.014850 0.123678 BFGS: 128 11:04:25 -85.015325 0.130063 BFGS: 129 11:04:25 -85.015203 0.151048 BFGS: 130 11:04:25 -85.015558 0.135340 BFGS: 131 11:04:25 -85.015525 0.097051 BFGS: 132 11:04:25 -85.015589 0.085838 BFGS: 133 11:04:25 -85.015326 0.133358 BFGS: 134 11:04:25 -85.015574 0.126555 BFGS: 135 11:04:25 -85.015453 0.104214 BFGS: 136 11:04:25 -85.015664 0.067783 BFGS: 137 11:04:25 -85.015372 0.134798 BFGS: 138 11:04:25 -85.015681 0.126613 BFGS: 139 11:04:25 -85.015280 0.120507 BFGS: 140 11:04:25 -85.015620 0.073990 BFGS: 141 11:04:25 -85.015434 0.136863 BFGS: 142 11:04:25 -85.015737 0.048004 BFGS: 143 11:04:25 -85.015770 0.041403 BFGS: 144 11:04:25 -85.015418 0.138150 BFGS: 145 11:04:25 -85.015721 0.129386 BFGS: 146 11:04:25 -85.015044 0.127608 BFGS: 147 11:04:25 -85.015591 0.073136 BFGS: 148 11:04:25 -85.015465 0.142193 BFGS: 149 11:04:25 -85.015744 0.046681 BFGS: 150 11:04:26 -85.015792 0.043100 BFGS: 151 11:04:26 -85.015412 0.142989 BFGS: 152 11:04:26 -85.015833 0.047762 BFGS: 153 11:04:26 -85.015785 0.132747 BFGS: 154 11:04:26 -85.015843 0.131336 BFGS: 155 11:04:26 -85.014535 0.170404 BFGS: 156 11:04:26 -85.015521 0.095153 BFGS: 157 11:04:26 -85.015630 0.143812 BFGS: 158 11:04:26 -85.015750 0.059574 BFGS: 159 11:04:26 -85.015820 0.045511 BFGS: 160 11:04:26 -85.015632 0.142861 BFGS: 161 11:04:26 -85.015870 0.043404 BFGS: 162 11:04:26 -85.015897 0.046324 BFGS: 163 11:04:26 -85.015385 0.147373 BFGS: 164 11:04:26 -85.015949 0.049803 BFGS: 165 11:04:26 -85.015947 0.134386 BFGS: 166 11:04:26 -85.015975 0.049051 BFGS: 167 11:04:26 -85.015994 0.047893 BFGS: 168 11:04:26 -85.016019 0.125051 BFGS: 169 11:04:26 -85.016083 0.125953 BFGS: 170 11:04:26 -85.015907 0.047743 BFGS: 171 11:04:26 -85.016060 0.041325 BFGS: 172 11:04:26 -85.016052 0.123647 BFGS: 173 11:04:26 -85.016125 0.045921 BFGS: 174 11:04:26 -85.016147 0.046649 BFGS: 175 11:04:26 -85.015997 0.122127 BFGS: 176 11:04:26 -85.016125 0.120481 BFGS: 177 11:04:27 -85.015615 0.044480 BFGS: 178 11:04:27 -85.015977 0.046861 BFGS: 179 11:04:27 -85.015977 0.122072 BFGS: 180 11:04:27 -85.016094 0.048302 BFGS: 181 11:04:27 -85.016136 0.048339 BFGS: 182 11:04:27 -85.015882 0.119965 BFGS: 183 11:04:27 -85.016164 0.046998 BFGS: 184 11:04:27 -85.016119 0.118380 BFGS: 185 11:04:27 -85.016155 0.118147 BFGS: 186 11:04:27 -85.015078 0.051798 BFGS: 187 11:04:27 -85.015811 0.053052 BFGS: 188 11:04:27 -85.015794 0.119842 BFGS: 189 11:04:27 -85.016034 0.050251 BFGS: 190 11:04:27 -85.016112 0.048923 BFGS: 191 11:04:27 -85.015697 0.117989 BFGS: 192 11:04:27 -85.016156 0.047366 BFGS: 193 11:04:27 -85.016131 0.116950 BFGS: 194 11:04:27 -85.016161 0.046846 BFGS: 195 11:04:27 -85.016165 0.046451 BFGS: 196 11:04:27 -85.015034 0.126574 BFGS: 197 11:04:27 -85.015945 0.114144 BFGS: 198 11:04:27 -85.013347 0.277968 BFGS: 199 11:04:27 -85.015354 0.120133 BFGS: 200 11:04:27 -85.014684 0.135555 BFGS: 201 11:04:27 -85.015917 0.058068 BFGS: 202 11:04:27 -85.016097 0.045488 BFGS: 203 11:04:27 -85.014352 0.145073 BFGS: 204 11:04:27 -85.015969 0.115296 BFGS: 205 11:04:28 -85.013577 0.241711 BFGS: 206 11:04:28 -85.015254 0.111058 BFGS: 207 11:04:28 -85.014292 0.140855 BFGS: 208 11:04:28 -85.015868 0.053733 BFGS: 209 11:04:28 -85.016078 0.047862 BFGS: 210 11:04:28 -85.013910 0.151266 BFGS: 211 11:04:28 -85.015925 0.115409 BFGS: 212 11:04:28 -85.013744 0.211233 BFGS: 213 11:04:28 -85.015202 0.101520 BFGS: 214 11:04:28 -85.013844 0.144751 BFGS: 215 11:04:28 -85.015851 0.050544 BFGS: 216 11:04:28 -85.016085 0.051563 BFGS: 217 11:04:28 -85.013443 0.155796 BFGS: 218 11:04:28 -85.015817 0.115421 BFGS: 219 11:04:28 -85.013896 0.185226 BFGS: 220 11:04:28 -85.015188 0.092379 BFGS: 221 11:04:29 -85.013482 0.145772 BFGS: 222 11:04:29 -85.015849 0.048989 BFGS: 223 11:04:29 -85.016100 0.054169 BFGS: 224 11:04:29 -85.012950 0.159502 BFGS: 225 11:04:29 -85.015678 0.115506 BFGS: 226 11:04:29 -85.014029 0.163625 BFGS: 227 11:04:29 -85.015193 0.084522 BFGS: 228 11:04:30 -85.013435 0.140550 BFGS: 229 11:04:30 -85.015838 0.049038 BFGS: 230 11:04:30 -85.016101 0.054695 BFGS: 231 11:04:30 -85.012418 0.163113 BFGS: 232 11:04:30 -85.015564 0.115447 BFGS: 233 11:04:30 -85.014125 0.146974 BFGS: 234 11:04:30 -85.015197 0.078784 BFGS: 235 11:04:30 -85.013396 0.136365 BFGS: 236 11:04:31 -85.015831 0.049277 BFGS: 237 11:04:31 -85.016105 0.054959 BFGS: 238 11:04:31 -85.011873 0.166377 BFGS: 239 11:04:31 -85.015433 0.115473 BFGS: 240 11:04:31 -85.014218 0.132582 BFGS: 241 11:04:31 -85.015215 0.073820 BFGS: 242 11:04:31 -85.013331 0.133501 BFGS: 243 11:04:32 -85.015837 0.049454 BFGS: 244 11:04:32 -85.016119 0.055299 BFGS: 245 11:04:32 -85.011338 0.168780 BFGS: 246 11:04:32 -85.015274 0.115548 BFGS: 247 11:04:32 -85.014316 0.119699 BFGS: 248 11:04:32 -85.015248 0.069381 BFGS: 249 11:04:32 -85.013235 0.131534 BFGS: 250 11:04:32 -85.015857 0.049580 BFGS: 251 11:04:32 -85.016143 0.055703 BFGS: 252 11:04:33 -85.010882 0.169114 BFGS: 253 11:04:33 -85.015103 0.115519 BFGS: 254 11:04:33 -85.014413 0.108337 BFGS: 255 11:04:33 -85.015290 0.065614 BFGS: 256 11:04:33 -85.013121 0.129984 BFGS: 257 11:04:33 -85.015885 0.049709 BFGS: 258 11:04:33 -85.016124 0.112301 BFGS: 259 11:04:33 -85.015966 0.050603 BFGS: 260 11:04:34 -85.016022 0.051029 BFGS: 261 11:04:34 -85.011037 0.153036 BFGS: 262 11:04:34 -85.015326 0.113075 BFGS: 263 11:04:34 -85.014322 0.100946 BFGS: 264 11:04:34 -85.015191 0.066469 BFGS: 265 11:04:34 -85.013386 0.123121 BFGS: 266 11:04:34 -85.015818 0.050621 BFGS: 267 11:04:34 -85.016137 0.053232 BFGS: 268 11:04:34 -85.010643 0.154139 BFGS: 269 11:04:34 -85.014977 0.113359 BFGS: 270 11:04:35 -85.014491 0.089984 BFGS: 271 11:04:35 -85.015306 0.061827 BFGS: 272 11:04:35 -85.013088 0.123947 BFGS: 273 11:04:35 -85.015903 0.050211 BFGS: 274 11:04:35 -85.016043 0.111704 BFGS: 275 11:04:35 -85.015990 0.050485 BFGS: 276 11:04:35 -85.016050 0.050816 BFGS: 277 11:04:35 -85.011045 0.139594 BFGS: 278 11:04:35 -85.015208 0.111633 BFGS: 279 11:04:35 -85.014407 0.085319 BFGS: 280 11:04:35 -85.015221 0.062725 BFGS: 281 11:04:35 -85.013351 0.119227 BFGS: 282 11:04:35 -85.015841 0.050886 BFGS: 283 11:04:35 -85.016172 0.052005 BFGS: 284 11:04:36 -85.010660 0.140656 BFGS: 285 11:04:36 -85.014859 0.111696 BFGS: 286 11:04:36 -85.014579 0.078546 BFGS: 287 11:04:36 -85.015348 0.059444 BFGS: 288 11:04:36 -85.013054 0.119751 BFGS: 289 11:04:36 -85.015939 0.050270 BFGS: 290 11:04:36 -85.015946 0.111149 BFGS: 291 11:04:36 -85.016027 0.050139 BFGS: 292 11:04:36 -85.016089 0.050389 BFGS: 293 11:04:36 -85.011070 0.134018 BFGS: 294 11:04:36 -85.015126 0.110754 BFGS: 295 11:04:36 -85.014269 0.080685 BFGS: 296 11:04:36 -85.015138 0.074418 BFGS: 297 11:04:36 -85.013328 0.121465 BFGS: 298 11:04:36 -85.015816 0.050389 BFGS: 299 11:04:36 -85.016167 0.051522 BFGS: 300 11:04:36 -85.010773 0.135113 BFGS: 301 11:04:36 -85.014885 0.111607 BFGS: 302 11:04:37 -85.014446 0.084419 BFGS: 303 11:04:37 -85.015274 0.058939 BFGS: 304 11:04:37 -85.013186 0.119192 BFGS: 305 11:04:37 -85.015896 0.050378 BFGS: 306 11:04:37 -85.016064 0.111959 BFGS: 307 11:04:37 -85.015990 0.050215 BFGS: 308 11:04:37 -85.016055 0.050341 BFGS: 309 11:04:37 -85.011130 0.128854 BFGS: 310 11:04:37 -85.015187 0.110752 BFGS: 311 11:04:37 -85.014311 0.083408 BFGS: 312 11:04:37 -85.015168 0.063151 BFGS: 313 11:04:37 -85.013436 0.120197 BFGS: 314 11:04:37 -85.015818 0.050987 BFGS: 315 11:04:37 -85.016170 0.050371 BFGS: 316 11:04:37 -85.010773 0.130745 BFGS: 317 11:04:37 -85.014865 0.110860 BFGS: 318 11:04:37 -85.014469 0.078995 BFGS: 319 11:04:37 -85.015289 0.060328 BFGS: 320 11:04:37 -85.013111 0.120312 BFGS: 321 11:04:37 -85.015917 0.050287 BFGS: 322 11:04:37 -85.016002 0.111850 BFGS: 323 11:04:37 -85.016013 0.050060 BFGS: 324 11:04:37 -85.016079 0.050095 BFGS: 325 11:04:37 -85.011093 0.123785 BFGS: 326 11:04:37 -85.015119 0.110322 BFGS: 327 11:04:37 -85.014344 0.079423 BFGS: 328 11:04:37 -85.015191 0.062229 BFGS: 329 11:04:37 -85.013329 0.119258 BFGS: 330 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11:10:17 -85.012861 0.112631 BFGS: 9769 11:10:17 -85.016688 0.046188 BFGS: 9770 11:10:17 -85.016417 0.124188 BFGS: 9771 11:10:17 -85.016665 0.125014 BFGS: 9772 11:10:17 -85.014209 0.058280 BFGS: 9773 11:10:17 -85.015453 0.047006 BFGS: 9774 11:10:17 -85.014256 0.124018 BFGS: 9775 11:10:17 -85.016197 0.038729 BFGS: 9776 11:10:17 -85.016527 0.035532 BFGS: 9777 11:10:17 -85.012863 0.113926 BFGS: 9778 11:10:18 -85.016679 0.126461 BFGS: 9779 11:10:18 -85.014204 0.053180 BFGS: 9780 11:10:18 -85.015449 0.045628 BFGS: 9781 11:10:18 -85.014276 0.122249 BFGS: 9782 11:10:18 -85.016193 0.038461 BFGS: 9783 11:10:18 -85.016524 0.035502 BFGS: 9784 11:10:18 -85.012857 0.113332 BFGS: 9785 11:10:18 -85.016684 0.126396 BFGS: 9786 11:10:18 -85.014204 0.053057 BFGS: 9787 11:10:18 -85.015448 0.045130 BFGS: 9788 11:10:18 -85.014285 0.121695 BFGS: 9789 11:10:18 -85.016192 0.038420 BFGS: 9790 11:10:18 -85.016522 0.035560 BFGS: 9791 11:10:18 -85.012853 0.112880 BFGS: 9792 11:10:18 -85.016687 0.126242 BFGS: 9793 11:10:18 -85.014205 0.052931 BFGS: 9794 11:10:18 -85.015447 0.044903 BFGS: 9795 11:10:18 -85.014289 0.121294 BFGS: 9796 11:10:18 -85.016191 0.038436 BFGS: 9797 11:10:18 -85.016522 0.035628 BFGS: 9798 11:10:18 -85.012851 0.112599 BFGS: 9799 11:10:18 -85.016687 0.046188 BFGS: 9800 11:10:18 -85.016415 0.124157 BFGS: 9801 11:10:18 -85.016665 0.124993 BFGS: 9802 11:10:18 -85.014205 0.058244 BFGS: 9803 11:10:18 -85.015450 0.047029 BFGS: 9804 11:10:18 -85.014252 0.123945 BFGS: 9805 11:10:18 -85.016195 0.038759 BFGS: 9806 11:10:18 -85.016526 0.035545 BFGS: 9807 11:10:18 -85.012852 0.113888 BFGS: 9808 11:10:18 -85.016678 0.126430 BFGS: 9809 11:10:18 -85.014200 0.053120 BFGS: 9810 11:10:19 -85.015446 0.045656 BFGS: 9811 11:10:19 -85.014272 0.122193 BFGS: 9812 11:10:19 -85.016192 0.038489 BFGS: 9813 11:10:19 -85.016523 0.035517 BFGS: 9814 11:10:19 -85.012847 0.113296 BFGS: 9815 11:10:19 -85.016684 0.126369 BFGS: 9816 11:10:19 -85.014200 0.052991 BFGS: 9817 11:10:19 -85.015445 0.045162 BFGS: 9818 11:10:19 -85.014281 0.121643 BFGS: 9819 11:10:19 -85.016190 0.038448 BFGS: 9820 11:10:19 -85.016522 0.035575 BFGS: 9821 11:10:19 -85.012843 0.112847 BFGS: 9822 11:10:19 -85.016687 0.126217 BFGS: 9823 11:10:19 -85.014201 0.052859 BFGS: 9824 11:10:19 -85.015445 0.044936 BFGS: 9825 11:10:19 -85.014286 0.121246 BFGS: 9826 11:10:19 -85.016189 0.038463 BFGS: 9827 11:10:19 -85.016521 0.035644 BFGS: 9828 11:10:19 -85.012840 0.112568 BFGS: 9829 11:10:19 -85.016687 0.046210 BFGS: 9830 11:10:19 -85.016413 0.124125 BFGS: 9831 11:10:19 -85.016664 0.124970 BFGS: 9832 11:10:19 -85.014201 0.058205 BFGS: 9833 11:10:19 -85.015448 0.047052 BFGS: 9834 11:10:19 -85.014248 0.123882 BFGS: 9835 11:10:19 -85.016194 0.038790 BFGS: 9836 11:10:19 -85.016525 0.035561 BFGS: 9837 11:10:19 -85.012842 0.113852 BFGS: 9838 11:10:19 -85.016678 0.126400 BFGS: 9839 11:10:19 -85.014196 0.053045 BFGS: 9840 11:10:19 -85.015444 0.045684 BFGS: 9841 11:10:20 -85.014268 0.122143 BFGS: 9842 11:10:20 -85.016190 0.038518 BFGS: 9843 11:10:20 -85.016522 0.035534 BFGS: 9844 11:10:20 -85.012836 0.113260 BFGS: 9845 11:10:20 -85.016684 0.126343 BFGS: 9846 11:10:20 -85.014197 0.052912 BFGS: 9847 11:10:20 -85.015443 0.045193 BFGS: 9848 11:10:20 -85.014278 0.121596 BFGS: 9849 11:10:20 -85.016189 0.038476 BFGS: 9850 11:10:20 -85.016521 0.035593 BFGS: 9851 11:10:20 -85.012832 0.112813 BFGS: 9852 11:10:20 -85.016686 0.046043 BFGS: 9853 11:10:20 -85.016422 0.124244 BFGS: 9854 11:10:20 -85.016664 0.125038 BFGS: 9855 11:10:20 -85.014196 0.058600 BFGS: 9856 11:10:20 -85.015445 0.047204 BFGS: 9857 11:10:20 -85.014243 0.124070 BFGS: 9858 11:10:20 -85.016192 0.038794 BFGS: 9859 11:10:20 -85.016525 0.035537 BFGS: 9860 11:10:20 -85.012833 0.113963 BFGS: 9861 11:10:20 -85.016677 0.126454 BFGS: 9862 11:10:20 -85.014192 0.053058 BFGS: 9863 11:10:20 -85.015441 0.045759 BFGS: 9864 11:10:20 -85.014264 0.122211 BFGS: 9865 11:10:20 -85.016189 0.038523 BFGS: 9866 11:10:20 -85.016522 0.035520 BFGS: 9867 11:10:20 -85.012827 0.113303 BFGS: 9868 11:10:20 -85.016683 0.126364 BFGS: 9869 11:10:20 -85.014193 0.052900 BFGS: 9870 11:10:20 -85.015440 0.045234 BFGS: 9871 11:10:20 -85.014274 0.121606 BFGS: 9872 11:10:20 -85.016188 0.038484 BFGS: 9873 11:10:21 -85.016520 0.035589 BFGS: 9874 11:10:21 -85.012823 0.112814 BFGS: 9875 11:10:21 -85.016685 0.126192 BFGS: 9876 11:10:21 -85.014195 0.052745 BFGS: 9877 11:10:21 -85.015440 0.044996 BFGS: 9878 11:10:21 -85.014279 0.121178 BFGS: 9879 11:10:21 -85.016187 0.038504 BFGS: 9880 11:10:21 -85.016519 0.035665 BFGS: 9881 11:10:21 -85.012820 0.112515 BFGS: 9882 11:10:21 -85.016686 0.046198 BFGS: 9883 11:10:21 -85.016410 0.124076 BFGS: 9884 11:10:21 -85.016663 0.124932 BFGS: 9885 11:10:21 -85.014195 0.058167 BFGS: 9886 11:10:21 -85.015444 0.047095 BFGS: 9887 11:10:21 -85.014241 0.123770 BFGS: 9888 11:10:21 -85.016191 0.038839 BFGS: 9889 11:10:21 -85.016524 0.035586 BFGS: 9890 11:10:21 -85.012822 0.113780 BFGS: 9891 11:10:21 -85.016676 0.126348 BFGS: 9892 11:10:21 -85.014190 0.052913 BFGS: 9893 11:10:21 -85.015440 0.045730 BFGS: 9894 11:10:21 -85.014261 0.122046 BFGS: 9895 11:10:21 -85.016188 0.038565 BFGS: 9896 11:10:21 -85.016521 0.035562 BFGS: 9897 11:10:21 -85.012816 0.113185 BFGS: 9898 11:10:21 -85.016682 0.126293 BFGS: 9899 11:10:21 -85.014191 0.052766 BFGS: 9900 11:10:21 -85.015439 0.045243 BFGS: 9901 11:10:21 -85.014271 0.121501 BFGS: 9902 11:10:21 -85.016186 0.038522 BFGS: 9903 11:10:21 -85.016519 0.035623 BFGS: 9904 11:10:21 -85.012812 0.112740 BFGS: 9905 11:10:22 -85.016685 0.126144 BFGS: 9906 11:10:22 -85.014192 0.052619 BFGS: 9907 11:10:22 -85.015438 0.045021 BFGS: 9908 11:10:22 -85.014276 0.121112 BFGS: 9909 11:10:22 -85.016185 0.038538 BFGS: 9910 11:10:22 -85.016519 0.035694 BFGS: 9911 11:10:22 -85.012809 0.112465 BFGS: 9912 11:10:22 -85.016685 0.046245 BFGS: 9913 11:10:22 -85.016408 0.124032 BFGS: 9914 11:10:22 -85.016662 0.124899 BFGS: 9915 11:10:22 -85.014193 0.058106 BFGS: 9916 11:10:22 -85.015442 0.047114 BFGS: 9917 11:10:22 -85.014238 0.123708 BFGS: 9918 11:10:22 -85.016190 0.038874 BFGS: 9919 11:10:22 -85.016523 0.035610 BFGS: 9920 11:10:22 -85.012811 0.113736 BFGS: 9921 11:10:22 -85.016676 0.126313 BFGS: 9922 11:10:22 -85.014188 0.052803 BFGS: 9923 11:10:22 -85.015438 0.045756 BFGS: 9924 11:10:22 -85.014259 0.122002 BFGS: 9925 11:10:22 -85.016187 0.038597 BFGS: 9926 11:10:22 -85.016520 0.035585 BFGS: 9927 11:10:22 -85.012806 0.113145 BFGS: 9928 11:10:22 -85.016682 0.126264 BFGS: 9929 11:10:22 -85.014189 0.052659 BFGS: 9930 11:10:22 -85.015436 0.045272 BFGS: 9931 11:10:22 -85.014269 0.121461 BFGS: 9932 11:10:22 -85.016185 0.038552 BFGS: 9933 11:10:22 -85.016519 0.035645 BFGS: 9934 11:10:22 -85.012802 0.112703 BFGS: 9935 11:10:22 -85.016685 0.046089 BFGS: 9936 11:10:22 -85.016417 0.124150 BFGS: 9937 11:10:22 -85.016663 0.124965 BFGS: 9938 11:10:22 -85.014188 0.058499 BFGS: 9939 11:10:23 -85.015439 0.047262 BFGS: 9940 11:10:23 -85.014234 0.123899 BFGS: 9941 11:10:23 -85.016189 0.038879 BFGS: 9942 11:10:23 -85.016523 0.035587 BFGS: 9943 11:10:23 -85.012803 0.113844 BFGS: 9944 11:10:23 -85.016676 0.126366 BFGS: 9945 11:10:23 -85.014184 0.052809 BFGS: 9946 11:10:23 -85.015435 0.045826 BFGS: 9947 11:10:23 -85.014255 0.122072 BFGS: 9948 11:10:23 -85.016185 0.038601 BFGS: 9949 11:10:23 -85.016520 0.035573 BFGS: 9950 11:10:23 -85.012797 0.113184 BFGS: 9951 11:10:23 -85.016681 0.126285 BFGS: 9952 11:10:23 -85.014186 0.052641 BFGS: 9953 11:10:23 -85.015435 0.045311 BFGS: 9954 11:10:23 -85.014265 0.121472 BFGS: 9955 11:10:23 -85.016184 0.038560 BFGS: 9956 11:10:23 -85.016518 0.035643 BFGS: 9957 11:10:23 -85.012793 0.112700 BFGS: 9958 11:10:23 -85.016684 0.126118 BFGS: 9959 11:10:23 -85.014187 0.052476 BFGS: 9960 11:10:23 -85.015434 0.045077 BFGS: 9961 11:10:23 -85.014271 0.121052 BFGS: 9962 11:10:23 -85.016183 0.038580 BFGS: 9963 11:10:23 -85.016517 0.035720 BFGS: 9964 11:10:23 -85.012790 0.112406 BFGS: 9965 11:10:23 -85.016684 0.046275 BFGS: 9966 11:10:23 -85.016405 0.123979 BFGS: 9967 11:10:23 -85.016661 0.124857 BFGS: 9968 11:10:23 -85.014188 0.058073 BFGS: 9969 11:10:23 -85.015438 0.047153 BFGS: 9970 11:10:23 -85.014232 0.123607 BFGS: 9971 11:10:23 -85.016188 0.038923 BFGS: 9972 11:10:24 -85.016522 0.035639 BFGS: 9973 11:10:24 -85.012792 0.113659 BFGS: 9974 11:10:24 -85.016675 0.126262 BFGS: 9975 11:10:24 -85.014183 0.052653 BFGS: 9976 11:10:24 -85.015434 0.045797 BFGS: 9977 11:10:24 -85.014253 0.121911 BFGS: 9978 11:10:24 -85.016184 0.038643 BFGS: 9979 11:10:24 -85.016519 0.035617 BFGS: 9980 11:10:24 -85.012786 0.113065 BFGS: 9981 11:10:24 -85.016681 0.126214 BFGS: 9982 11:10:24 -85.014184 0.052498 BFGS: 9983 11:10:24 -85.015433 0.045317 BFGS: 9984 11:10:24 -85.014264 0.121371 BFGS: 9985 11:10:24 -85.016183 0.038597 BFGS: 9986 11:10:24 -85.016517 0.035679 BFGS: 9987 11:10:24 -85.012782 0.112624 BFGS: 9988 11:10:24 -85.016684 0.126069 BFGS: 9989 11:10:24 -85.014186 0.052343 BFGS: 9990 11:10:24 -85.015433 0.045100 BFGS: 9991 11:10:24 -85.014269 0.120989 BFGS: 9992 11:10:24 -85.016182 0.038614 BFGS: 9993 11:10:24 -85.016516 0.035751 BFGS: 9994 11:10:24 -85.012779 0.112353 BFGS: 9995 11:10:24 -85.016684 0.046331 BFGS: 9996 11:10:24 -85.016403 0.123933 BFGS: 9997 11:10:24 -85.016661 0.124822 BFGS: 9998 11:10:24 -85.014186 0.058018 BFGS: 9999 11:10:24 -85.015436 0.047170 BFGS: 10000 11:10:24 -85.014230 0.123548 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.12538471676430582 eV/Angstrom Maximum stress component: 0.003628233885162727 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.51298927 0.25 0.81974198] [0.48701073 0.75 0.18025802] [0.15160523 0.25 0.08456396] [0.84839477 0.75 0.91543604] [0.32545339 0.25 0.49416694] [0.67454661 0.75 0.50583306] [0.98363856 0.25 0.69953628] [0.01636144 0.75 0.30046372] [0.74573489 0.25 0.17100897] [0.25426511 0.75 0.82899103] [0.75542585 0.25 0.88802073] [0.24457415 0.75 0.11197927] [0.24772125 0.25 0.69792264] [0.75227875 0.75 0.30207736]] cellpar = Cell([[6.401731309844469, 3.057128402752062e-16, 0.29448800685983056], [-1.3921941775707913e-17, 3.3116928188277295, -9.50277212151768e-17], [0.36330972595997957, 9.226601222244886e-17, 7.100606069621073]]) forces = [[-1.94700796e-02 -1.21698535e-18 -2.80523030e-02] [ 1.94700796e-02 1.21698535e-18 2.80523030e-02] [-4.57393533e-02 -2.35658089e-18 -1.83973846e-02] [ 4.57393533e-02 2.35658089e-18 1.83973846e-02] [-2.91546506e-02 -2.50121022e-18 -1.06199567e-01] [ 2.91546506e-02 2.50121022e-18 1.06199567e-01] [ 1.55285547e-02 5.99653922e-19 -1.27041062e-02] [-1.55285547e-02 -5.99653922e-19 1.27041062e-02] [ 4.64819162e-02 2.36233595e-18 1.56226359e-02] [-4.64819162e-02 -2.36233595e-18 -1.56226359e-02] [-2.58574436e-02 -2.54825114e-18 -1.25384717e-01] [ 2.58574436e-02 2.54825114e-18 1.25384717e-01] [ 9.15508527e-03 8.81586196e-20 -3.25831851e-02] [-9.15508527e-03 -8.81586196e-20 3.25831851e-02]] stress = [-3.56211169e-03 -3.62823389e-03 1.76053142e-03 1.20069261e-18 7.36606731e-04 1.39086075e-20] energy per atom = -5.995958147123107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0