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 15:53:35 -80.777226 8.758102 BFGS: 1 15:53:35 -81.734720 2.993909 BFGS: 2 15:53:35 -81.744194 4.757556 BFGS: 3 15:53:35 -82.314866 6.564350 BFGS: 4 15:53:36 -82.203861 3.313639 BFGS: 5 15:53:36 -82.438237 3.173486 BFGS: 6 15:53:36 -82.833263 4.020713 BFGS: 7 15:53:36 -82.738951 8.680442 BFGS: 8 15:53:36 -82.940486 3.262760 BFGS: 9 15:53:36 -83.058698 1.420725 BFGS: 10 15:53:36 -83.116740 4.058758 BFGS: 11 15:53:36 -83.208652 2.577202 BFGS: 12 15:53:37 -83.298027 2.113381 BFGS: 13 15:53:37 -83.390691 3.002746 BFGS: 14 15:53:37 -83.478778 4.602770 BFGS: 15 15:53:37 -83.559884 5.873009 BFGS: 16 15:53:37 -83.616307 7.147136 BFGS: 17 15:53:37 -83.692776 4.952557 BFGS: 18 15:53:37 -83.775010 5.956221 BFGS: 19 15:53:38 -83.867420 6.333516 BFGS: 20 15:53:38 -83.938617 6.311078 BFGS: 21 15:53:38 -84.008754 6.057881 BFGS: 22 15:53:38 -84.071613 5.888932 BFGS: 23 15:53:38 -84.128853 5.880718 BFGS: 24 15:53:38 -84.186962 5.751720 BFGS: 25 15:53:38 -84.240331 5.757003 BFGS: 26 15:53:38 -84.301767 5.499843 BFGS: 27 15:53:38 -84.370266 5.808364 BFGS: 28 15:53:38 -84.448099 4.750944 BFGS: 29 15:53:38 -84.436028 8.960841 BFGS: 30 15:53:38 -84.525318 2.817186 BFGS: 31 15:53:38 -84.566700 2.982589 BFGS: 32 15:53:38 -84.617053 4.390505 BFGS: 33 15:53:38 -84.645406 7.401637 BFGS: 34 15:53:38 -84.704236 4.406888 BFGS: 35 15:53:38 -84.744817 4.415542 BFGS: 36 15:53:39 -84.773315 4.215859 BFGS: 37 15:53:39 -84.782152 4.221492 BFGS: 38 15:53:39 -84.797229 4.046186 BFGS: 39 15:53:39 -84.830866 3.190177 BFGS: 40 15:53:39 -84.849955 2.464844 BFGS: 41 15:53:39 -84.869622 2.266294 BFGS: 42 15:53:39 -84.879574 2.302888 BFGS: 43 15:53:39 -84.890789 2.133795 BFGS: 44 15:53:39 -84.904029 1.772397 BFGS: 45 15:53:39 -84.913984 1.383305 BFGS: 46 15:53:40 -84.920028 1.159495 BFGS: 47 15:53:40 -84.924477 1.008019 BFGS: 48 15:53:40 -84.930230 0.853209 BFGS: 49 15:53:40 -84.938957 0.602474 BFGS: 50 15:53:40 -84.948903 0.539187 BFGS: 51 15:53:40 -84.955626 0.437159 BFGS: 52 15:53:40 -84.958721 0.300865 BFGS: 53 15:53:40 -84.961358 0.310184 BFGS: 54 15:53:40 -84.964586 0.516245 BFGS: 55 15:53:40 -84.967289 0.442066 BFGS: 56 15:53:40 -84.968583 0.280977 BFGS: 57 15:53:40 -84.969297 0.179993 BFGS: 58 15:53:40 -84.970012 0.282948 BFGS: 59 15:53:40 -84.970817 0.341639 BFGS: 60 15:53:40 -84.971731 0.312131 BFGS: 61 15:53:40 -84.972506 0.217456 BFGS: 62 15:53:40 -84.973320 0.108067 BFGS: 63 15:53:41 -84.974117 0.071039 BFGS: 64 15:53:41 -84.974721 0.067918 BFGS: 65 15:53:41 -84.975116 0.128705 BFGS: 66 15:53:41 -84.975468 0.228433 BFGS: 67 15:53:41 -84.975825 0.336475 BFGS: 68 15:53:41 -84.976121 0.396351 BFGS: 69 15:53:41 -84.976334 0.389617 BFGS: 70 15:53:41 -84.976536 0.348461 BFGS: 71 15:53:41 -84.976905 0.277453 BFGS: 72 15:53:41 -84.977651 0.181657 BFGS: 73 15:53:41 -84.978846 0.100141 BFGS: 74 15:53:41 -84.980001 0.106053 BFGS: 75 15:53:42 -84.980673 0.148275 BFGS: 76 15:53:42 -84.981182 0.204430 BFGS: 77 15:53:42 -84.982011 0.267648 BFGS: 78 15:53:42 -84.983718 0.351701 BFGS: 79 15:53:42 -84.985677 0.387241 BFGS: 80 15:53:42 -84.989820 0.390280 BFGS: 81 15:53:42 -84.997604 0.318179 BFGS: 82 15:53:43 -85.004323 0.193063 BFGS: 83 15:53:43 -85.010371 0.191700 BFGS: 84 15:53:43 -85.007126 0.450288 BFGS: 85 15:53:43 -85.011411 0.416297 BFGS: 86 15:53:43 -85.009111 0.162777 BFGS: 87 15:53:43 -85.013376 0.173564 BFGS: 88 15:53:43 -85.008583 0.410778 BFGS: 89 15:53:43 -85.012148 0.247393 BFGS: 90 15:53:44 -85.009414 0.148636 BFGS: 91 15:53:44 -85.014283 0.123378 BFGS: 92 15:53:44 -85.013380 0.116246 BFGS: 93 15:53:44 -85.014393 0.100026 BFGS: 94 15:53:44 -85.011543 0.244698 BFGS: 95 15:53:44 -85.013133 0.170932 BFGS: 96 15:53:45 -85.011462 0.140344 BFGS: 97 15:53:45 -85.014424 0.112714 BFGS: 98 15:53:45 -85.014926 0.092936 BFGS: 99 15:53:45 -85.009372 0.191957 BFGS: 100 15:53:45 -85.014130 0.137272 BFGS: 101 15:53:45 -85.012301 0.199892 BFGS: 102 15:53:45 -85.013855 0.128282 BFGS: 103 15:53:46 -85.010775 0.189797 BFGS: 104 15:53:46 -85.014873 0.098903 BFGS: 105 15:53:46 -85.015258 0.095717 BFGS: 106 15:53:46 -85.010626 0.202385 BFGS: 107 15:53:46 -85.014515 0.149590 BFGS: 108 15:53:47 -85.012461 0.181376 BFGS: 109 15:53:47 -85.013979 0.115839 BFGS: 110 15:53:47 -85.011120 0.209945 BFGS: 111 15:53:47 -85.014906 0.098904 BFGS: 112 15:53:47 -85.015265 0.100354 BFGS: 113 15:53:47 -85.011088 0.214527 BFGS: 114 15:53:47 -85.015103 0.155260 BFGS: 115 15:53:47 -85.012464 0.169533 BFGS: 116 15:53:47 -85.013948 0.110752 BFGS: 117 15:53:47 -85.011684 0.215810 BFGS: 118 15:53:48 -85.014853 0.099215 BFGS: 119 15:53:48 -85.015215 0.101818 BFGS: 120 15:53:48 -85.011257 0.223863 BFGS: 121 15:53:48 -85.015421 0.114881 BFGS: 122 15:53:48 -85.014967 0.160433 BFGS: 123 15:53:48 -85.015447 0.113561 BFGS: 124 15:53:48 -85.015444 0.154119 BFGS: 125 15:53:48 -85.015458 0.111821 BFGS: 126 15:53:48 -85.015467 0.109125 BFGS: 127 15:53:48 -85.014850 0.123679 BFGS: 128 15:53:48 -85.015325 0.130063 BFGS: 129 15:53:49 -85.015203 0.151046 BFGS: 130 15:53:49 -85.015558 0.135340 BFGS: 131 15:53:49 -85.015525 0.097051 BFGS: 132 15:53:49 -85.015589 0.085838 BFGS: 133 15:53:49 -85.015326 0.133359 BFGS: 134 15:53:49 -85.015574 0.126556 BFGS: 135 15:53:49 -85.015453 0.104212 BFGS: 136 15:53:49 -85.015664 0.067782 BFGS: 137 15:53:49 -85.015372 0.134798 BFGS: 138 15:53:49 -85.015681 0.126613 BFGS: 139 15:53:49 -85.015280 0.120504 BFGS: 140 15:53:49 -85.015620 0.073989 BFGS: 141 15:53:49 -85.015434 0.136864 BFGS: 142 15:53:50 -85.015737 0.048004 BFGS: 143 15:53:50 -85.015770 0.041403 BFGS: 144 15:53:50 -85.015418 0.138150 BFGS: 145 15:53:50 -85.015721 0.129386 BFGS: 146 15:53:50 -85.015044 0.127606 BFGS: 147 15:53:50 -85.015591 0.073136 BFGS: 148 15:53:50 -85.015465 0.142194 BFGS: 149 15:53:50 -85.015744 0.046680 BFGS: 150 15:53:50 -85.015792 0.043100 BFGS: 151 15:53:50 -85.015412 0.142989 BFGS: 152 15:53:50 -85.015833 0.047762 BFGS: 153 15:53:50 -85.015785 0.132747 BFGS: 154 15:53:50 -85.015843 0.131336 BFGS: 155 15:53:50 -85.014535 0.170400 BFGS: 156 15:53:50 -85.015521 0.095151 BFGS: 157 15:53:50 -85.015630 0.143812 BFGS: 158 15:53:50 -85.015750 0.059573 BFGS: 159 15:53:51 -85.015820 0.045511 BFGS: 160 15:53:51 -85.015632 0.142861 BFGS: 161 15:53:51 -85.015870 0.043404 BFGS: 162 15:53:51 -85.015897 0.046324 BFGS: 163 15:53:51 -85.015385 0.147373 BFGS: 164 15:53:51 -85.015949 0.049803 BFGS: 165 15:53:51 -85.015947 0.134386 BFGS: 166 15:53:51 -85.015975 0.049051 BFGS: 167 15:53:51 -85.015994 0.047893 BFGS: 168 15:53:51 -85.016019 0.125050 BFGS: 169 15:53:51 -85.016083 0.125953 BFGS: 170 15:53:51 -85.015907 0.047744 BFGS: 171 15:53:51 -85.016060 0.041325 BFGS: 172 15:53:51 -85.016052 0.123647 BFGS: 173 15:53:51 -85.016125 0.045921 BFGS: 174 15:53:51 -85.016147 0.046648 BFGS: 175 15:53:51 -85.015997 0.122127 BFGS: 176 15:53:52 -85.016125 0.120480 BFGS: 177 15:53:52 -85.015615 0.044481 BFGS: 178 15:53:52 -85.015977 0.046860 BFGS: 179 15:53:52 -85.015977 0.122072 BFGS: 180 15:53:52 -85.016094 0.048302 BFGS: 181 15:53:52 -85.016136 0.048339 BFGS: 182 15:53:52 -85.015882 0.119965 BFGS: 183 15:53:53 -85.016164 0.046994 BFGS: 184 15:53:53 -85.016118 0.118380 BFGS: 185 15:53:53 -85.016155 0.118146 BFGS: 186 15:53:53 -85.015078 0.051794 BFGS: 187 15:53:53 -85.015811 0.053051 BFGS: 188 15:53:53 -85.015794 0.119842 BFGS: 189 15:53:53 -85.016034 0.050251 BFGS: 190 15:53:54 -85.016112 0.048923 BFGS: 191 15:53:54 -85.015697 0.117989 BFGS: 192 15:53:54 -85.016156 0.047366 BFGS: 193 15:53:54 -85.016131 0.116950 BFGS: 194 15:53:54 -85.016161 0.046846 BFGS: 195 15:53:54 -85.016165 0.046450 BFGS: 196 15:53:54 -85.015035 0.126559 BFGS: 197 15:53:54 -85.015945 0.114144 BFGS: 198 15:53:54 -85.013347 0.277968 BFGS: 199 15:53:54 -85.015354 0.120137 BFGS: 200 15:53:54 -85.014684 0.135558 BFGS: 201 15:53:55 -85.015917 0.058069 BFGS: 202 15:53:55 -85.016097 0.045488 BFGS: 203 15:53:55 -85.014352 0.145074 BFGS: 204 15:53:55 -85.015969 0.115296 BFGS: 205 15:53:55 -85.013577 0.241705 BFGS: 206 15:53:55 -85.015254 0.111057 BFGS: 207 15:53:55 -85.014292 0.140858 BFGS: 208 15:53:56 -85.015868 0.053734 BFGS: 209 15:53:56 -85.016078 0.047862 BFGS: 210 15:53:56 -85.013910 0.151267 BFGS: 211 15:53:56 -85.015925 0.115409 BFGS: 212 15:53:56 -85.013744 0.211226 BFGS: 213 15:53:56 -85.015202 0.101518 BFGS: 214 15:53:57 -85.013844 0.144754 BFGS: 215 15:53:57 -85.015851 0.050544 BFGS: 216 15:53:57 -85.016085 0.051563 BFGS: 217 15:53:57 -85.013443 0.155797 BFGS: 218 15:53:57 -85.015817 0.115422 BFGS: 219 15:53:57 -85.013896 0.185219 BFGS: 220 15:53:57 -85.015188 0.092377 BFGS: 221 15:53:57 -85.013482 0.145773 BFGS: 222 15:53:58 -85.015849 0.048989 BFGS: 223 15:53:58 -85.016100 0.054169 BFGS: 224 15:53:58 -85.012949 0.159502 BFGS: 225 15:53:58 -85.015678 0.115507 BFGS: 226 15:53:58 -85.014029 0.163619 BFGS: 227 15:53:58 -85.015193 0.084521 BFGS: 228 15:53:58 -85.013435 0.140551 BFGS: 229 15:53:58 -85.015838 0.049039 BFGS: 230 15:53:58 -85.016101 0.054695 BFGS: 231 15:53:58 -85.012418 0.163114 BFGS: 232 15:53:58 -85.015564 0.115447 BFGS: 233 15:53:59 -85.014125 0.146969 BFGS: 234 15:53:59 -85.015197 0.078783 BFGS: 235 15:53:59 -85.013396 0.136366 BFGS: 236 15:53:59 -85.015831 0.049277 BFGS: 237 15:53:59 -85.016105 0.054959 BFGS: 238 15:53:59 -85.011873 0.166378 BFGS: 239 15:54:00 -85.015433 0.115473 BFGS: 240 15:54:00 -85.014218 0.132577 BFGS: 241 15:54:00 -85.015215 0.073819 BFGS: 242 15:54:00 -85.013331 0.133502 BFGS: 243 15:54:00 -85.015837 0.049454 BFGS: 244 15:54:01 -85.016119 0.055299 BFGS: 245 15:54:01 -85.011338 0.168780 BFGS: 246 15:54:01 -85.015274 0.115548 BFGS: 247 15:54:01 -85.014316 0.119694 BFGS: 248 15:54:01 -85.015248 0.069380 BFGS: 249 15:54:01 -85.013235 0.131535 BFGS: 250 15:54:02 -85.015857 0.049581 BFGS: 251 15:54:02 -85.016143 0.055703 BFGS: 252 15:54:02 -85.010882 0.169113 BFGS: 253 15:54:02 -85.015103 0.115519 BFGS: 254 15:54:02 -85.014413 0.108333 BFGS: 255 15:54:02 -85.015290 0.065614 BFGS: 256 15:54:02 -85.013121 0.129985 BFGS: 257 15:54:02 -85.015885 0.049709 BFGS: 258 15:54:03 -85.016124 0.112302 BFGS: 259 15:54:03 -85.015966 0.050603 BFGS: 260 15:54:03 -85.016022 0.051029 BFGS: 261 15:54:03 -85.011037 0.153035 BFGS: 262 15:54:03 -85.015326 0.113075 BFGS: 263 15:54:03 -85.014322 0.100943 BFGS: 264 15:54:04 -85.015191 0.066468 BFGS: 265 15:54:04 -85.013386 0.123122 BFGS: 266 15:54:04 -85.015818 0.050621 BFGS: 267 15:54:04 -85.016137 0.053232 BFGS: 268 15:54:04 -85.010642 0.154138 BFGS: 269 15:54:04 -85.014976 0.113359 BFGS: 270 15:54:04 -85.014491 0.089981 BFGS: 271 15:54:04 -85.015306 0.061827 BFGS: 272 15:54:05 -85.013088 0.123948 BFGS: 273 15:54:05 -85.015903 0.050211 BFGS: 274 15:54:05 -85.016043 0.111704 BFGS: 275 15:54:05 -85.015990 0.050485 BFGS: 276 15:54:05 -85.016050 0.050815 BFGS: 277 15:54:05 -85.011045 0.139593 BFGS: 278 15:54:05 -85.015208 0.111633 BFGS: 279 15:54:05 -85.014407 0.085317 BFGS: 280 15:54:05 -85.015221 0.062725 BFGS: 281 15:54:06 -85.013351 0.119227 BFGS: 282 15:54:06 -85.015841 0.050886 BFGS: 283 15:54:06 -85.016172 0.052005 BFGS: 284 15:54:06 -85.010660 0.140655 BFGS: 285 15:54:06 -85.014859 0.111696 BFGS: 286 15:54:06 -85.014579 0.078546 BFGS: 287 15:54:06 -85.015348 0.059445 BFGS: 288 15:54:07 -85.013054 0.119751 BFGS: 289 15:54:07 -85.015939 0.050270 BFGS: 290 15:54:07 -85.015946 0.111149 BFGS: 291 15:54:07 -85.016027 0.050139 BFGS: 292 15:54:07 -85.016089 0.050388 BFGS: 293 15:54:08 -85.011070 0.134021 BFGS: 294 15:54:08 -85.015126 0.110754 BFGS: 295 15:54:08 -85.014262 0.080696 BFGS: 296 15:54:08 -85.015130 0.074941 BFGS: 297 15:54:09 -85.013329 0.121196 BFGS: 298 15:54:09 -85.015813 0.050422 BFGS: 299 15:54:09 -85.016165 0.051498 BFGS: 300 15:54:09 -85.010781 0.135064 BFGS: 301 15:54:09 -85.014890 0.111623 BFGS: 302 15:54:10 -85.014440 0.084743 BFGS: 303 15:54:10 -85.015269 0.058868 BFGS: 304 15:54:10 -85.013191 0.119274 BFGS: 305 15:54:10 -85.015893 0.050395 BFGS: 306 15:54:10 -85.016070 0.111989 BFGS: 307 15:54:10 -85.015987 0.050212 BFGS: 308 15:54:10 -85.016053 0.050343 BFGS: 309 15:54:10 -85.011137 0.128890 BFGS: 310 15:54:11 -85.015193 0.110746 BFGS: 311 15:54:11 -85.014309 0.083292 BFGS: 312 15:54:11 -85.015165 0.063267 BFGS: 313 15:54:11 -85.013442 0.120335 BFGS: 314 15:54:11 -85.015816 0.051004 BFGS: 315 15:54:11 -85.016169 0.050352 BFGS: 316 15:54:11 -85.010778 0.130762 BFGS: 317 15:54:12 -85.014869 0.110859 BFGS: 318 15:54:12 -85.014467 0.078990 BFGS: 319 15:54:12 -85.015287 0.060378 BFGS: 320 15:54:12 -85.013116 0.120355 BFGS: 321 15:54:13 -85.015915 0.050296 BFGS: 322 15:54:13 -85.016006 0.111851 BFGS: 323 15:54:13 -85.016011 0.050067 BFGS: 324 15:54:13 -85.016078 0.050102 BFGS: 325 15:54:13 -85.011097 0.123803 BFGS: 326 15:54:13 -85.015122 0.110323 BFGS: 327 15:54:13 -85.014342 0.079439 BFGS: 328 15:54:13 -85.015190 0.062264 BFGS: 329 15:54:13 -85.013333 0.119269 BFGS: 330 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16:00:28 -85.016605 0.122880 BFGS: 9769 16:00:28 -85.016708 0.125321 BFGS: 9770 16:00:28 -85.016278 0.035766 BFGS: 9771 16:00:28 -85.016593 0.033470 BFGS: 9772 16:00:28 -85.016598 0.122892 BFGS: 9773 16:00:28 -85.016668 0.033728 BFGS: 9774 16:00:28 -85.016694 0.033886 BFGS: 9775 16:00:28 -85.016603 0.123060 BFGS: 9776 16:00:28 -85.016705 0.033971 BFGS: 9777 16:00:28 -85.016711 0.033952 BFGS: 9778 16:00:28 -85.016605 0.122878 BFGS: 9779 16:00:28 -85.016708 0.125319 BFGS: 9780 16:00:28 -85.016277 0.035777 BFGS: 9781 16:00:28 -85.016593 0.033473 BFGS: 9782 16:00:28 -85.016598 0.122889 BFGS: 9783 16:00:28 -85.016668 0.033731 BFGS: 9784 16:00:28 -85.016694 0.033889 BFGS: 9785 16:00:29 -85.016603 0.123057 BFGS: 9786 16:00:29 -85.016705 0.033975 BFGS: 9787 16:00:29 -85.016711 0.033956 BFGS: 9788 16:00:29 -85.016605 0.122876 BFGS: 9789 16:00:29 -85.016708 0.125318 BFGS: 9790 16:00:29 -85.016277 0.035788 BFGS: 9791 16:00:29 -85.016593 0.033476 BFGS: 9792 16:00:29 -85.016598 0.122887 BFGS: 9793 16:00:29 -85.016668 0.033735 BFGS: 9794 16:00:29 -85.016693 0.033893 BFGS: 9795 16:00:29 -85.016603 0.123055 BFGS: 9796 16:00:29 -85.016705 0.033978 BFGS: 9797 16:00:29 -85.016711 0.033960 BFGS: 9798 16:00:29 -85.016605 0.122874 BFGS: 9799 16:00:29 -85.016708 0.125316 BFGS: 9800 16:00:29 -85.016277 0.035799 BFGS: 9801 16:00:29 -85.016593 0.033478 BFGS: 9802 16:00:29 -85.016598 0.122884 BFGS: 9803 16:00:29 -85.016668 0.033738 BFGS: 9804 16:00:29 -85.016693 0.033897 BFGS: 9805 16:00:29 -85.016603 0.123053 BFGS: 9806 16:00:29 -85.016705 0.033982 BFGS: 9807 16:00:29 -85.016711 0.033964 BFGS: 9808 16:00:29 -85.016605 0.122872 BFGS: 9809 16:00:29 -85.016708 0.125315 BFGS: 9810 16:00:29 -85.016276 0.035810 BFGS: 9811 16:00:29 -85.016592 0.033481 BFGS: 9812 16:00:29 -85.016598 0.122881 BFGS: 9813 16:00:29 -85.016668 0.033742 BFGS: 9814 16:00:29 -85.016693 0.033900 BFGS: 9815 16:00:29 -85.016603 0.123050 BFGS: 9816 16:00:29 -85.016705 0.033986 BFGS: 9817 16:00:29 -85.016711 0.033968 BFGS: 9818 16:00:29 -85.016605 0.122870 BFGS: 9819 16:00:29 -85.016708 0.125314 BFGS: 9820 16:00:30 -85.016276 0.035822 BFGS: 9821 16:00:30 -85.016592 0.033484 BFGS: 9822 16:00:30 -85.016598 0.122878 BFGS: 9823 16:00:30 -85.016668 0.033745 BFGS: 9824 16:00:30 -85.016693 0.033904 BFGS: 9825 16:00:30 -85.016603 0.123048 BFGS: 9826 16:00:30 -85.016705 0.033989 BFGS: 9827 16:00:30 -85.016711 0.033972 BFGS: 9828 16:00:30 -85.016605 0.122868 BFGS: 9829 16:00:30 -85.016708 0.125312 BFGS: 9830 16:00:30 -85.016275 0.035835 BFGS: 9831 16:00:30 -85.016592 0.033486 BFGS: 9832 16:00:30 -85.016598 0.122875 BFGS: 9833 16:00:30 -85.016668 0.033748 BFGS: 9834 16:00:30 -85.016693 0.033907 BFGS: 9835 16:00:30 -85.016603 0.123046 BFGS: 9836 16:00:30 -85.016705 0.033993 BFGS: 9837 16:00:30 -85.016711 0.033976 BFGS: 9838 16:00:30 -85.016605 0.122866 BFGS: 9839 16:00:30 -85.016708 0.125311 BFGS: 9840 16:00:30 -85.016275 0.035847 BFGS: 9841 16:00:30 -85.016592 0.033489 BFGS: 9842 16:00:30 -85.016598 0.122873 BFGS: 9843 16:00:30 -85.016668 0.033752 BFGS: 9844 16:00:30 -85.016693 0.033911 BFGS: 9845 16:00:30 -85.016603 0.123043 BFGS: 9846 16:00:30 -85.016704 0.033996 BFGS: 9847 16:00:30 -85.016711 0.033980 BFGS: 9848 16:00:30 -85.016605 0.122865 BFGS: 9849 16:00:30 -85.016708 0.125309 BFGS: 9850 16:00:30 -85.016274 0.035860 BFGS: 9851 16:00:30 -85.016592 0.033492 BFGS: 9852 16:00:30 -85.016598 0.122870 BFGS: 9853 16:00:30 -85.016668 0.033755 BFGS: 9854 16:00:31 -85.016693 0.033915 BFGS: 9855 16:00:31 -85.016603 0.123041 BFGS: 9856 16:00:31 -85.016704 0.034000 BFGS: 9857 16:00:31 -85.016711 0.033984 BFGS: 9858 16:00:31 -85.016605 0.122863 BFGS: 9859 16:00:31 -85.016708 0.125308 BFGS: 9860 16:00:31 -85.016274 0.035874 BFGS: 9861 16:00:31 -85.016592 0.033494 BFGS: 9862 16:00:31 -85.016598 0.122867 BFGS: 9863 16:00:31 -85.016668 0.033758 BFGS: 9864 16:00:31 -85.016693 0.033918 BFGS: 9865 16:00:31 -85.016603 0.123039 BFGS: 9866 16:00:31 -85.016704 0.034003 BFGS: 9867 16:00:31 -85.016711 0.033988 BFGS: 9868 16:00:31 -85.016605 0.122861 BFGS: 9869 16:00:31 -85.016708 0.125307 BFGS: 9870 16:00:31 -85.016273 0.035887 BFGS: 9871 16:00:31 -85.016592 0.033497 BFGS: 9872 16:00:31 -85.016598 0.122864 BFGS: 9873 16:00:31 -85.016668 0.033762 BFGS: 9874 16:00:31 -85.016693 0.033922 BFGS: 9875 16:00:31 -85.016603 0.123036 BFGS: 9876 16:00:31 -85.016704 0.034006 BFGS: 9877 16:00:31 -85.016710 0.033991 BFGS: 9878 16:00:31 -85.016605 0.122859 BFGS: 9879 16:00:31 -85.016708 0.125305 BFGS: 9880 16:00:31 -85.016273 0.035901 BFGS: 9881 16:00:31 -85.016591 0.033500 BFGS: 9882 16:00:31 -85.016598 0.122862 BFGS: 9883 16:00:31 -85.016668 0.033765 BFGS: 9884 16:00:31 -85.016693 0.033925 BFGS: 9885 16:00:31 -85.016603 0.123034 BFGS: 9886 16:00:31 -85.016704 0.034010 BFGS: 9887 16:00:31 -85.016710 0.033995 BFGS: 9888 16:00:31 -85.016605 0.122857 BFGS: 9889 16:00:32 -85.016708 0.125304 BFGS: 9890 16:00:32 -85.016273 0.035915 BFGS: 9891 16:00:32 -85.016591 0.033502 BFGS: 9892 16:00:32 -85.016598 0.122859 BFGS: 9893 16:00:32 -85.016667 0.033768 BFGS: 9894 16:00:32 -85.016693 0.033929 BFGS: 9895 16:00:32 -85.016603 0.123032 BFGS: 9896 16:00:32 -85.016704 0.034013 BFGS: 9897 16:00:32 -85.016710 0.033999 BFGS: 9898 16:00:32 -85.016605 0.122855 BFGS: 9899 16:00:32 -85.016708 0.125303 BFGS: 9900 16:00:32 -85.016272 0.035929 BFGS: 9901 16:00:32 -85.016591 0.033505 BFGS: 9902 16:00:32 -85.016598 0.122856 BFGS: 9903 16:00:32 -85.016667 0.033772 BFGS: 9904 16:00:32 -85.016693 0.033932 BFGS: 9905 16:00:32 -85.016603 0.123029 BFGS: 9906 16:00:32 -85.016704 0.034017 BFGS: 9907 16:00:32 -85.016710 0.034003 BFGS: 9908 16:00:32 -85.016605 0.122854 BFGS: 9909 16:00:32 -85.016708 0.125301 BFGS: 9910 16:00:32 -85.016272 0.035944 BFGS: 9911 16:00:32 -85.016591 0.033508 BFGS: 9912 16:00:32 -85.016598 0.122853 BFGS: 9913 16:00:32 -85.016667 0.033775 BFGS: 9914 16:00:32 -85.016693 0.033935 BFGS: 9915 16:00:32 -85.016603 0.123027 BFGS: 9916 16:00:32 -85.016704 0.034020 BFGS: 9917 16:00:32 -85.016710 0.034007 BFGS: 9918 16:00:32 -85.016605 0.122852 BFGS: 9919 16:00:32 -85.016708 0.125300 BFGS: 9920 16:00:32 -85.016271 0.035959 BFGS: 9921 16:00:32 -85.016591 0.033511 BFGS: 9922 16:00:32 -85.016598 0.122851 BFGS: 9923 16:00:32 -85.016667 0.033778 BFGS: 9924 16:00:33 -85.016693 0.033939 BFGS: 9925 16:00:33 -85.016603 0.123025 BFGS: 9926 16:00:33 -85.016704 0.034023 BFGS: 9927 16:00:33 -85.016710 0.034011 BFGS: 9928 16:00:33 -85.016605 0.122850 BFGS: 9929 16:00:33 -85.016708 0.125299 BFGS: 9930 16:00:33 -85.016271 0.035974 BFGS: 9931 16:00:33 -85.016591 0.033513 BFGS: 9932 16:00:33 -85.016598 0.122848 BFGS: 9933 16:00:33 -85.016667 0.033782 BFGS: 9934 16:00:33 -85.016693 0.033942 BFGS: 9935 16:00:33 -85.016603 0.123023 BFGS: 9936 16:00:33 -85.016704 0.034027 BFGS: 9937 16:00:33 -85.016710 0.034014 BFGS: 9938 16:00:33 -85.016605 0.122848 BFGS: 9939 16:00:33 -85.016708 0.125297 BFGS: 9940 16:00:33 -85.016270 0.035989 BFGS: 9941 16:00:33 -85.016591 0.033516 BFGS: 9942 16:00:33 -85.016598 0.122845 BFGS: 9943 16:00:33 -85.016667 0.033785 BFGS: 9944 16:00:33 -85.016693 0.033946 BFGS: 9945 16:00:33 -85.016603 0.123020 BFGS: 9946 16:00:33 -85.016704 0.034030 BFGS: 9947 16:00:33 -85.016710 0.034018 BFGS: 9948 16:00:33 -85.016605 0.122846 BFGS: 9949 16:00:33 -85.016708 0.125296 BFGS: 9950 16:00:33 -85.016270 0.036004 BFGS: 9951 16:00:33 -85.016590 0.033519 BFGS: 9952 16:00:33 -85.016598 0.122842 BFGS: 9953 16:00:33 -85.016667 0.033788 BFGS: 9954 16:00:33 -85.016692 0.033949 BFGS: 9955 16:00:33 -85.016603 0.123018 BFGS: 9956 16:00:33 -85.016704 0.034033 BFGS: 9957 16:00:33 -85.016710 0.034022 BFGS: 9958 16:00:33 -85.016605 0.122845 BFGS: 9959 16:00:34 -85.016708 0.125295 BFGS: 9960 16:00:34 -85.016269 0.036020 BFGS: 9961 16:00:34 -85.016590 0.033521 BFGS: 9962 16:00:34 -85.016598 0.122840 BFGS: 9963 16:00:34 -85.016667 0.033791 BFGS: 9964 16:00:34 -85.016692 0.033953 BFGS: 9965 16:00:34 -85.016603 0.123016 BFGS: 9966 16:00:34 -85.016704 0.034037 BFGS: 9967 16:00:34 -85.016710 0.034026 BFGS: 9968 16:00:34 -85.016605 0.122843 BFGS: 9969 16:00:34 -85.016708 0.125293 BFGS: 9970 16:00:34 -85.016269 0.036036 BFGS: 9971 16:00:34 -85.016590 0.033524 BFGS: 9972 16:00:34 -85.016598 0.122837 BFGS: 9973 16:00:34 -85.016667 0.033795 BFGS: 9974 16:00:34 -85.016692 0.033956 BFGS: 9975 16:00:34 -85.016603 0.123013 BFGS: 9976 16:00:34 -85.016704 0.034040 BFGS: 9977 16:00:34 -85.016710 0.034029 BFGS: 9978 16:00:34 -85.016605 0.122841 BFGS: 9979 16:00:34 -85.016708 0.125292 BFGS: 9980 16:00:34 -85.016269 0.036052 BFGS: 9981 16:00:34 -85.016590 0.033527 BFGS: 9982 16:00:34 -85.016598 0.122834 BFGS: 9983 16:00:34 -85.016667 0.033798 BFGS: 9984 16:00:34 -85.016692 0.033959 BFGS: 9985 16:00:34 -85.016603 0.123011 BFGS: 9986 16:00:34 -85.016704 0.034043 BFGS: 9987 16:00:34 -85.016710 0.034033 BFGS: 9988 16:00:34 -85.016605 0.122839 BFGS: 9989 16:00:34 -85.016708 0.125291 BFGS: 9990 16:00:34 -85.016268 0.036068 BFGS: 9991 16:00:34 -85.016590 0.033530 BFGS: 9992 16:00:34 -85.016598 0.122832 BFGS: 9993 16:00:34 -85.016667 0.033801 BFGS: 9994 16:00:35 -85.016692 0.033963 BFGS: 9995 16:00:35 -85.016603 0.123009 BFGS: 9996 16:00:35 -85.016704 0.034047 BFGS: 9997 16:00:35 -85.016710 0.034037 BFGS: 9998 16:00:35 -85.016604 0.122837 BFGS: 9999 16:00:35 -85.016708 0.125290 BFGS: 10000 16:00:35 -85.016268 0.036085 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.034652197639738876 eV/Angstrom Maximum stress component: 0.0012059441596385288 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.51419581 0.25 0.8193159 ] [0.48580419 0.75 0.1806841 ] [0.15117094 0.25 0.08462631] [0.84882906 0.75 0.91537369] [0.32470767 0.25 0.49386022] [0.67529233 0.75 0.50613978] [0.98356226 0.25 0.69879964] [0.01643774 0.75 0.30120036] [0.74697322 0.25 0.17089784] [0.25302678 0.75 0.82910216] [0.75600324 0.25 0.88742144] [0.24399676 0.75 0.11257856] [0.24720644 0.25 0.69784176] [0.75279356 0.75 0.30215824]] cellpar = Cell([[6.411725044158588, 1.7858326849527416e-16, 0.2982741624621391], [-6.774996407508122e-17, 3.3110867184690327, -3.385283623130535e-17], [0.3527623125316541, -1.3795860061643283e-16, 7.090165232930046]]) forces = [[-1.74364677e-02 -7.17490053e-19 1.02859435e-02] [ 1.74364677e-02 7.17490053e-19 -1.02859435e-02] [ 1.81141284e-02 3.34900009e-19 8.96189349e-03] [-1.81141284e-02 -3.34900009e-19 -8.96189349e-03] [ 1.74503151e-02 -1.07824611e-19 2.92372718e-02] [-1.74503151e-02 1.07824611e-19 -2.92372718e-02] [-1.55051163e-03 -9.96753724e-20 2.63177271e-03] [ 1.55051163e-03 9.96753724e-20 -2.63177271e-03] [-3.46521976e-02 -8.62214043e-19 -6.53930278e-03] [ 3.46521976e-02 8.62214043e-19 6.53930278e-03] [ 1.13630868e-02 -3.20113950e-19 3.10000640e-02] [-1.13630868e-02 3.20113950e-19 -3.10000640e-02] [-8.22828288e-03 -3.89089176e-20 -9.49016265e-03] [ 8.22828288e-03 3.89089176e-20 9.49016265e-03]] stress = [ 8.45038102e-04 6.89006821e-04 -1.20594416e-03 -1.09659046e-20 1.99837373e-05 -1.39040343e-20] energy per atom = -5.996103703596133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0