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 18:13:05 -80.777226 8.7581 BFGS: 1 18:13:06 -81.734720 2.9939 BFGS: 2 18:13:06 -81.744194 4.7576 BFGS: 3 18:13:06 -82.314866 6.5644 BFGS: 4 18:13:06 -82.203861 3.3136 BFGS: 5 18:13:06 -82.438237 3.1735 BFGS: 6 18:13:06 -82.833263 4.0207 BFGS: 7 18:13:06 -82.738951 8.6804 BFGS: 8 18:13:07 -82.940486 3.2628 BFGS: 9 18:13:07 -83.058698 1.4207 BFGS: 10 18:13:07 -83.116740 4.0588 BFGS: 11 18:13:07 -83.208652 2.5772 BFGS: 12 18:13:07 -83.298027 2.1134 BFGS: 13 18:13:07 -83.390691 3.0027 BFGS: 14 18:13:07 -83.478778 4.6028 BFGS: 15 18:13:07 -83.559884 5.8730 BFGS: 16 18:13:07 -83.616307 7.1471 BFGS: 17 18:13:07 -83.692776 4.9526 BFGS: 18 18:13:08 -83.775010 5.9562 BFGS: 19 18:13:08 -83.867420 6.3335 BFGS: 20 18:13:08 -83.938617 6.3111 BFGS: 21 18:13:08 -84.008753 6.0579 BFGS: 22 18:13:08 -84.071613 5.8889 BFGS: 23 18:13:08 -84.128853 5.8807 BFGS: 24 18:13:08 -84.186962 5.7517 BFGS: 25 18:13:08 -84.240331 5.7570 BFGS: 26 18:13:08 -84.301767 5.4998 BFGS: 27 18:13:09 -84.370266 5.8084 BFGS: 28 18:13:09 -84.448099 4.7509 BFGS: 29 18:13:09 -84.436027 8.9608 BFGS: 30 18:13:09 -84.525318 2.8172 BFGS: 31 18:13:09 -84.566700 2.9826 BFGS: 32 18:13:09 -84.617053 4.3905 BFGS: 33 18:13:09 -84.645406 7.4016 BFGS: 34 18:13:10 -84.704236 4.4069 BFGS: 35 18:13:10 -84.744816 4.4155 BFGS: 36 18:13:10 -84.773315 4.2159 BFGS: 37 18:13:10 -84.782151 4.2215 BFGS: 38 18:13:10 -84.797228 4.0462 BFGS: 39 18:13:10 -84.830865 3.1902 BFGS: 40 18:13:10 -84.849955 2.4648 BFGS: 41 18:13:10 -84.869622 2.2663 BFGS: 42 18:13:10 -84.879574 2.3029 BFGS: 43 18:13:10 -84.890789 2.1338 BFGS: 44 18:13:11 -84.904029 1.7724 BFGS: 45 18:13:11 -84.913984 1.3833 BFGS: 46 18:13:11 -84.920028 1.1595 BFGS: 47 18:13:11 -84.924477 1.0080 BFGS: 48 18:13:11 -84.930230 0.8532 BFGS: 49 18:13:11 -84.938957 0.6025 BFGS: 50 18:13:11 -84.948903 0.5392 BFGS: 51 18:13:11 -84.955626 0.4372 BFGS: 52 18:13:11 -84.958721 0.3009 BFGS: 53 18:13:11 -84.961358 0.3102 BFGS: 54 18:13:12 -84.964585 0.5162 BFGS: 55 18:13:12 -84.967289 0.4421 BFGS: 56 18:13:12 -84.968583 0.2810 BFGS: 57 18:13:12 -84.969297 0.1800 BFGS: 58 18:13:12 -84.970012 0.2829 BFGS: 59 18:13:12 -84.970817 0.3416 BFGS: 60 18:13:12 -84.971731 0.3121 BFGS: 61 18:13:13 -84.972506 0.2175 BFGS: 62 18:13:13 -84.973320 0.1081 BFGS: 63 18:13:13 -84.974117 0.0710 BFGS: 64 18:13:13 -84.974721 0.0679 BFGS: 65 18:13:13 -84.975116 0.1287 BFGS: 66 18:13:13 -84.975468 0.2284 BFGS: 67 18:13:13 -84.975825 0.3365 BFGS: 68 18:13:13 -84.976121 0.3964 BFGS: 69 18:13:13 -84.976334 0.3896 BFGS: 70 18:13:14 -84.976536 0.3485 BFGS: 71 18:13:14 -84.976905 0.2775 BFGS: 72 18:13:14 -84.977651 0.1817 BFGS: 73 18:13:14 -84.978846 0.1001 BFGS: 74 18:13:14 -84.980001 0.1061 BFGS: 75 18:13:14 -84.980673 0.1483 BFGS: 76 18:13:14 -84.981182 0.2044 BFGS: 77 18:13:14 -84.982011 0.2676 BFGS: 78 18:13:14 -84.983718 0.3517 BFGS: 79 18:13:14 -84.985677 0.3872 BFGS: 80 18:13:14 -84.989820 0.3903 BFGS: 81 18:13:14 -84.997604 0.3182 BFGS: 82 18:13:15 -85.004323 0.1931 BFGS: 83 18:13:15 -85.010371 0.1917 BFGS: 84 18:13:15 -85.007126 0.4503 BFGS: 85 18:13:15 -85.011411 0.4163 BFGS: 86 18:13:15 -85.009111 0.1628 BFGS: 87 18:13:15 -85.013376 0.1736 BFGS: 88 18:13:15 -85.008583 0.4108 BFGS: 89 18:13:15 -85.012148 0.2474 BFGS: 90 18:13:15 -85.009414 0.1486 BFGS: 91 18:13:15 -85.014283 0.1234 BFGS: 92 18:13:15 -85.013380 0.1163 BFGS: 93 18:13:15 -85.014393 0.1000 BFGS: 94 18:13:16 -85.011543 0.2447 BFGS: 95 18:13:16 -85.013133 0.1709 BFGS: 96 18:13:16 -85.011462 0.1403 BFGS: 97 18:13:16 -85.014424 0.1127 BFGS: 98 18:13:16 -85.014926 0.0929 BFGS: 99 18:13:16 -85.009372 0.1920 BFGS: 100 18:13:16 -85.014130 0.1373 BFGS: 101 18:13:16 -85.012301 0.1999 BFGS: 102 18:13:16 -85.013855 0.1283 BFGS: 103 18:13:17 -85.010775 0.1898 BFGS: 104 18:13:17 -85.014873 0.0989 BFGS: 105 18:13:17 -85.015258 0.0957 BFGS: 106 18:13:17 -85.010626 0.2024 BFGS: 107 18:13:17 -85.014515 0.1496 BFGS: 108 18:13:17 -85.012461 0.1814 BFGS: 109 18:13:18 -85.013979 0.1158 BFGS: 110 18:13:18 -85.011120 0.2099 BFGS: 111 18:13:18 -85.014906 0.0989 BFGS: 112 18:13:18 -85.015265 0.1004 BFGS: 113 18:13:18 -85.011088 0.2145 BFGS: 114 18:13:19 -85.015103 0.1553 BFGS: 115 18:13:19 -85.012464 0.1695 BFGS: 116 18:13:19 -85.013948 0.1108 BFGS: 117 18:13:19 -85.011685 0.2158 BFGS: 118 18:13:19 -85.014853 0.0992 BFGS: 119 18:13:19 -85.015215 0.1018 BFGS: 120 18:13:20 -85.011257 0.2239 BFGS: 121 18:13:20 -85.015421 0.1149 BFGS: 122 18:13:20 -85.014968 0.1604 BFGS: 123 18:13:20 -85.015447 0.1136 BFGS: 124 18:13:21 -85.015445 0.1541 BFGS: 125 18:13:21 -85.015458 0.1118 BFGS: 126 18:13:21 -85.015466 0.1091 BFGS: 127 18:13:21 -85.014850 0.1237 BFGS: 128 18:13:21 -85.015325 0.1301 BFGS: 129 18:13:22 -85.015203 0.1510 BFGS: 130 18:13:22 -85.015558 0.1353 BFGS: 131 18:13:22 -85.015525 0.0971 BFGS: 132 18:13:22 -85.015589 0.0858 BFGS: 133 18:13:22 -85.015326 0.1334 BFGS: 134 18:13:22 -85.015574 0.1266 BFGS: 135 18:13:23 -85.015453 0.1042 BFGS: 136 18:13:23 -85.015664 0.0678 BFGS: 137 18:13:23 -85.015372 0.1348 BFGS: 138 18:13:23 -85.015681 0.1266 BFGS: 139 18:13:24 -85.015280 0.1205 BFGS: 140 18:13:24 -85.015620 0.0740 BFGS: 141 18:13:24 -85.015434 0.1369 BFGS: 142 18:13:24 -85.015737 0.0480 BFGS: 143 18:13:24 -85.015770 0.0414 BFGS: 144 18:13:25 -85.015418 0.1382 BFGS: 145 18:13:25 -85.015721 0.1294 BFGS: 146 18:13:25 -85.015044 0.1276 BFGS: 147 18:13:25 -85.015591 0.0731 BFGS: 148 18:13:26 -85.015465 0.1422 BFGS: 149 18:13:26 -85.015744 0.0467 BFGS: 150 18:13:26 -85.015792 0.0431 BFGS: 151 18:13:26 -85.015412 0.1430 BFGS: 152 18:13:26 -85.015833 0.0478 BFGS: 153 18:13:27 -85.015785 0.1327 BFGS: 154 18:13:27 -85.015843 0.1313 BFGS: 155 18:13:27 -85.014535 0.1704 BFGS: 156 18:13:28 -85.015521 0.0952 BFGS: 157 18:13:28 -85.015630 0.1438 BFGS: 158 18:13:28 -85.015750 0.0596 BFGS: 159 18:13:28 -85.015820 0.0455 BFGS: 160 18:13:29 -85.015632 0.1429 BFGS: 161 18:13:29 -85.015870 0.0434 BFGS: 162 18:13:29 -85.015897 0.0463 BFGS: 163 18:13:29 -85.015385 0.1474 BFGS: 164 18:13:30 -85.015949 0.0498 BFGS: 165 18:13:30 -85.015947 0.1344 BFGS: 166 18:13:30 -85.015975 0.0491 BFGS: 167 18:13:30 -85.015994 0.0479 BFGS: 168 18:13:31 -85.016019 0.1251 BFGS: 169 18:13:31 -85.016083 0.1260 BFGS: 170 18:13:31 -85.015907 0.0477 BFGS: 171 18:13:31 -85.016060 0.0413 BFGS: 172 18:13:32 -85.016052 0.1236 BFGS: 173 18:13:32 -85.016125 0.0459 BFGS: 174 18:13:32 -85.016147 0.0466 BFGS: 175 18:13:32 -85.015997 0.1221 BFGS: 176 18:13:33 -85.016125 0.1205 BFGS: 177 18:13:33 -85.015615 0.0445 BFGS: 178 18:13:33 -85.015977 0.0469 BFGS: 179 18:13:34 -85.015977 0.1221 BFGS: 180 18:13:34 -85.016094 0.0483 BFGS: 181 18:13:34 -85.016136 0.0483 BFGS: 182 18:13:34 -85.015882 0.1200 BFGS: 183 18:13:34 -85.016164 0.0470 BFGS: 184 18:13:34 -85.016119 0.1184 BFGS: 185 18:13:34 -85.016155 0.1181 BFGS: 186 18:13:34 -85.015078 0.0518 BFGS: 187 18:13:35 -85.015811 0.0531 BFGS: 188 18:13:35 -85.015794 0.1198 BFGS: 189 18:13:35 -85.016034 0.0503 BFGS: 190 18:13:35 -85.016112 0.0489 BFGS: 191 18:13:35 -85.015697 0.1180 BFGS: 192 18:13:35 -85.016156 0.0474 BFGS: 193 18:13:35 -85.016131 0.1169 BFGS: 194 18:13:35 -85.016161 0.0468 BFGS: 195 18:13:35 -85.016165 0.0465 BFGS: 196 18:13:35 -85.015034 0.1266 BFGS: 197 18:13:35 -85.015945 0.1141 BFGS: 198 18:13:35 -85.013347 0.2780 BFGS: 199 18:13:35 -85.015354 0.1201 BFGS: 200 18:13:35 -85.014684 0.1356 BFGS: 201 18:13:35 -85.015917 0.0581 BFGS: 202 18:13:35 -85.016097 0.0455 BFGS: 203 18:13:36 -85.014352 0.1451 BFGS: 204 18:13:36 -85.015969 0.1153 BFGS: 205 18:13:36 -85.013577 0.2417 BFGS: 206 18:13:37 -85.015254 0.1111 BFGS: 207 18:13:37 -85.014292 0.1409 BFGS: 208 18:13:37 -85.015868 0.0537 BFGS: 209 18:13:38 -85.016078 0.0479 BFGS: 210 18:13:38 -85.013910 0.1513 BFGS: 211 18:13:38 -85.015925 0.1154 BFGS: 212 18:13:39 -85.013744 0.2112 BFGS: 213 18:13:39 -85.015202 0.1015 BFGS: 214 18:13:39 -85.013844 0.1448 BFGS: 215 18:13:40 -85.015851 0.0505 BFGS: 216 18:13:40 -85.016085 0.0516 BFGS: 217 18:13:40 -85.013443 0.1558 BFGS: 218 18:13:41 -85.015817 0.1154 BFGS: 219 18:13:41 -85.013896 0.1852 BFGS: 220 18:13:41 -85.015188 0.0924 BFGS: 221 18:13:42 -85.013482 0.1458 BFGS: 222 18:13:42 -85.015849 0.0490 BFGS: 223 18:13:42 -85.016100 0.0542 BFGS: 224 18:13:43 -85.012950 0.1595 BFGS: 225 18:13:43 -85.015678 0.1155 BFGS: 226 18:13:43 -85.014029 0.1636 BFGS: 227 18:13:44 -85.015193 0.0845 BFGS: 228 18:13:44 -85.013435 0.1405 BFGS: 229 18:13:44 -85.015838 0.0490 BFGS: 230 18:13:45 -85.016101 0.0547 BFGS: 231 18:13:45 -85.012418 0.1631 BFGS: 232 18:13:46 -85.015564 0.1154 BFGS: 233 18:13:46 -85.014125 0.1470 BFGS: 234 18:13:46 -85.015197 0.0788 BFGS: 235 18:13:46 -85.013396 0.1364 BFGS: 236 18:13:47 -85.015831 0.0493 BFGS: 237 18:13:47 -85.016105 0.0550 BFGS: 238 18:13:47 -85.011873 0.1664 BFGS: 239 18:13:48 -85.015433 0.1155 BFGS: 240 18:13:48 -85.014218 0.1326 BFGS: 241 18:13:48 -85.015215 0.0738 BFGS: 242 18:13:49 -85.013331 0.1335 BFGS: 243 18:13:49 -85.015837 0.0495 BFGS: 244 18:13:49 -85.016119 0.0553 BFGS: 245 18:13:49 -85.011338 0.1688 BFGS: 246 18:13:49 -85.015274 0.1155 BFGS: 247 18:13:49 -85.014316 0.1197 BFGS: 248 18:13:49 -85.015248 0.0694 BFGS: 249 18:13:49 -85.013235 0.1315 BFGS: 250 18:13:49 -85.015857 0.0496 BFGS: 251 18:13:49 -85.016143 0.0557 BFGS: 252 18:13:49 -85.010882 0.1691 BFGS: 253 18:13:49 -85.015103 0.1155 BFGS: 254 18:13:49 -85.014413 0.1083 BFGS: 255 18:13:50 -85.015290 0.0656 BFGS: 256 18:13:50 -85.013121 0.1300 BFGS: 257 18:13:50 -85.015885 0.0497 BFGS: 258 18:13:51 -85.016124 0.1123 BFGS: 259 18:13:51 -85.015966 0.0506 BFGS: 260 18:13:51 -85.016022 0.0510 BFGS: 261 18:13:52 -85.011037 0.1530 BFGS: 262 18:13:52 -85.015326 0.1131 BFGS: 263 18:13:52 -85.014322 0.1009 BFGS: 264 18:13:53 -85.015191 0.0665 BFGS: 265 18:13:53 -85.013386 0.1231 BFGS: 266 18:13:53 -85.015818 0.0506 BFGS: 267 18:13:53 -85.016137 0.0532 BFGS: 268 18:13:54 -85.010643 0.1541 BFGS: 269 18:13:54 -85.014977 0.1134 BFGS: 270 18:13:55 -85.014491 0.0900 BFGS: 271 18:13:55 -85.015306 0.0618 BFGS: 272 18:13:55 -85.013088 0.1239 BFGS: 273 18:13:55 -85.015903 0.0502 BFGS: 274 18:13:55 -85.016043 0.1117 BFGS: 275 18:13:55 -85.015990 0.0505 BFGS: 276 18:13:55 -85.016050 0.0508 BFGS: 277 18:13:55 -85.011045 0.1396 BFGS: 278 18:13:55 -85.015208 0.1116 BFGS: 279 18:13:55 -85.014407 0.0853 BFGS: 280 18:13:56 -85.015221 0.0627 BFGS: 281 18:13:56 -85.013351 0.1192 BFGS: 282 18:13:56 -85.015841 0.0509 BFGS: 283 18:13:56 -85.016172 0.0520 BFGS: 284 18:13:57 -85.010660 0.1407 BFGS: 285 18:13:57 -85.014859 0.1117 BFGS: 286 18:13:57 -85.014579 0.0785 BFGS: 287 18:13:58 -85.015348 0.0594 BFGS: 288 18:13:58 -85.013054 0.1198 BFGS: 289 18:13:58 -85.015939 0.0503 BFGS: 290 18:13:59 -85.015946 0.1111 BFGS: 291 18:13:59 -85.016027 0.0501 BFGS: 292 18:13:59 -85.016089 0.0504 BFGS: 293 18:14:00 -85.011070 0.1340 BFGS: 294 18:14:00 -85.015126 0.1108 BFGS: 295 18:14:00 -85.014269 0.0807 BFGS: 296 18:14:00 -85.015138 0.0744 BFGS: 297 18:14:00 -85.013328 0.1215 BFGS: 298 18:14:01 -85.015816 0.0504 BFGS: 299 18:14:01 -85.016167 0.0515 BFGS: 300 18:14:01 -85.010773 0.1351 BFGS: 301 18:14:01 -85.014885 0.1116 BFGS: 302 18:14:02 -85.014446 0.0844 BFGS: 303 18:14:02 -85.015274 0.0589 BFGS: 304 18:14:02 -85.013186 0.1192 BFGS: 305 18:14:03 -85.015896 0.0504 BFGS: 306 18:14:03 -85.016064 0.1120 BFGS: 307 18:14:03 -85.015990 0.0502 BFGS: 308 18:14:03 -85.016055 0.0503 BFGS: 309 18:14:04 -85.011130 0.1289 BFGS: 310 18:14:04 -85.015187 0.1108 BFGS: 311 18:14:04 -85.014311 0.0834 BFGS: 312 18:14:05 -85.015168 0.0632 BFGS: 313 18:14:05 -85.013436 0.1202 BFGS: 314 18:14:05 -85.015818 0.0510 BFGS: 315 18:14:05 -85.016170 0.0504 BFGS: 316 18:14:06 -85.010773 0.1307 BFGS: 317 18:14:06 -85.014865 0.1109 BFGS: 318 18:14:06 -85.014469 0.0790 BFGS: 319 18:14:07 -85.015289 0.0603 BFGS: 320 18:14:07 -85.013111 0.1203 BFGS: 321 18:14:07 -85.015917 0.0503 BFGS: 322 18:14:08 -85.016002 0.1119 BFGS: 323 18:14:08 -85.016013 0.0501 BFGS: 324 18:14:08 -85.016079 0.0501 BFGS: 325 18:14:08 -85.011093 0.1238 BFGS: 326 18:14:08 -85.015119 0.1103 BFGS: 327 18:14:09 -85.014344 0.0794 BFGS: 328 18:14:09 -85.015191 0.0622 BFGS: 329 18:14:09 -85.013329 0.1193 BFGS: 330 18:14:10 -85.015847 0.0509 BFGS: 331 18:14:10 -85.016195 0.1123 BFGS: 332 18:14:11 -85.015949 0.0503 BFGS: 333 18:14:11 -85.016019 0.0502 BFGS: 334 18:14:11 -85.011300 0.1207 BFGS: 335 18:14:12 -85.015285 0.1103 BFGS: 336 18:14:12 -85.014267 0.0789 BFGS: 337 18:14:12 -85.015128 0.0631 BFGS: 338 18:14:12 -85.013465 0.1185 BFGS: 339 18:14:13 -85.015801 0.0515 BFGS: 340 18:14:13 -85.016173 0.0491 BFGS: 341 18:14:13 -85.010828 0.1246 BFGS: 342 18:14:14 -85.014858 0.1103 BFGS: 343 18:14:14 -85.014472 0.0746 BFGS: 344 18:14:14 -85.015291 0.0602 BFGS: 345 18:14:14 -85.013051 0.1193 BFGS: 346 18:14:15 -85.015935 0.0503 BFGS: 347 18:14:15 -85.015947 0.1120 BFGS: 348 18:14:15 -85.016036 0.0497 BFGS: 349 18:14:16 -85.016105 0.0496 BFGS: 350 18:14:16 -85.011089 0.1179 BFGS: 351 18:14:16 -85.015056 0.1098 BFGS: 352 18:14:16 -85.014386 0.0727 BFGS: 353 18:14:16 -85.015218 0.0612 BFGS: 354 18:14:16 -85.013229 0.1175 BFGS: 355 18:14:16 -85.015882 0.0509 BFGS: 356 18:14:16 -85.016099 0.1123 BFGS: 357 18:14:16 -85.015987 0.0499 BFGS: 358 18:14:16 -85.016059 0.0497 BFGS: 359 18:14:16 -85.011249 0.1161 BFGS: 360 18:14:16 -85.015186 0.1099 BFGS: 361 18:14:16 -85.014326 0.0718 BFGS: 362 18:14:16 -85.015169 0.0618 BFGS: 363 18:14:16 -85.013343 0.1169 BFGS: 364 18:14:16 -85.015847 0.0513 BFGS: 365 18:14:16 -85.016198 0.1126 BFGS: 366 18:14:16 -85.015955 0.0501 BFGS: 367 18:14:17 -85.016029 0.0498 BFGS: 368 18:14:17 -85.011353 0.1147 BFGS: 369 18:14:17 -85.015270 0.1100 BFGS: 370 18:14:17 -85.014288 0.0707 BFGS: 371 18:14:17 -85.015138 0.0620 BFGS: 372 18:14:17 -85.013414 0.1163 BFGS: 373 18:14:17 -85.015825 0.0517 BFGS: 374 18:14:17 -85.016209 0.0480 BFGS: 375 18:14:17 -85.010794 0.1191 BFGS: 376 18:14:17 -85.014773 0.1100 BFGS: 377 18:14:17 -85.014510 0.0686 BFGS: 378 18:14:17 -85.015324 0.0595 BFGS: 379 18:14:17 -85.012943 0.1173 BFGS: 380 18:14:17 -85.015982 0.0502 BFGS: 381 18:14:17 -85.015830 0.1120 BFGS: 382 18:14:17 -85.016085 0.0490 BFGS: 383 18:14:17 -85.016156 0.0487 BFGS: 384 18:14:17 -85.011024 0.1136 BFGS: 385 18:14:17 -85.014934 0.1095 BFGS: 386 18:14:17 -85.014458 0.0656 BFGS: 387 18:14:17 -85.015274 0.0599 BFGS: 388 18:14:18 -85.013099 0.1151 BFGS: 389 18:14:18 -85.015941 0.0508 BFGS: 390 18:14:18 -85.015954 0.1122 BFGS: 391 18:14:18 -85.016047 0.0493 BFGS: 392 18:14:18 -85.016120 0.0489 BFGS: 393 18:14:18 -85.011146 0.1131 BFGS: 394 18:14:18 -85.015037 0.1097 BFGS: 395 18:14:18 -85.014410 0.0651 BFGS: 396 18:14:18 -85.015236 0.0603 BFGS: 397 18:14:18 -85.013193 0.1149 BFGS: 398 18:14:18 -85.015914 0.0511 BFGS: 399 18:14:18 -85.016034 0.1124 BFGS: 400 18:14:18 -85.016022 0.0495 BFGS: 401 18:14:19 -85.016097 0.0490 BFGS: 402 18:14:19 -85.011227 0.1127 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18:15:18 -85.011425 0.1177 BFGS: 1024 18:15:18 -85.015075 0.1137 BFGS: 1025 18:15:18 -85.014712 0.0583 BFGS: 1026 18:15:18 -85.015504 0.0564 BFGS: 1027 18:15:18 -85.013398 0.1132 BFGS: 1028 18:15:18 -85.016149 0.0493 BFGS: 1029 18:15:18 -85.015970 0.1147 BFGS: 1030 18:15:18 -85.016254 0.0465 BFGS: 1031 18:15:18 -85.016326 0.0456 BFGS: 1032 18:15:19 -85.011439 0.1177 BFGS: 1033 18:15:19 -85.015085 0.1137 BFGS: 1034 18:15:19 -85.014713 0.0583 BFGS: 1035 18:15:19 -85.015504 0.0563 BFGS: 1036 18:15:19 -85.013410 0.1132 BFGS: 1037 18:15:19 -85.016148 0.0493 BFGS: 1038 18:15:19 -85.015979 0.1147 BFGS: 1039 18:15:19 -85.016253 0.0465 BFGS: 1040 18:15:19 -85.016325 0.0456 BFGS: 1041 18:15:19 -85.011453 0.1177 BFGS: 1042 18:15:19 -85.015095 0.1137 BFGS: 1043 18:15:19 -85.014713 0.0582 BFGS: 1044 18:15:19 -85.015503 0.0563 BFGS: 1045 18:15:19 -85.013422 0.1132 BFGS: 1046 18:15:19 -85.016147 0.0494 BFGS: 1047 18:15:19 -85.015988 0.1147 BFGS: 1048 18:15:19 -85.016252 0.0465 BFGS: 1049 18:15:19 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0.0384 BFGS: 9686 18:21:00 -85.016526 0.0355 BFGS: 9687 18:21:00 -85.012889 0.1134 BFGS: 9688 18:21:00 -85.016686 0.1264 BFGS: 9689 18:21:00 -85.014225 0.0530 BFGS: 9690 18:21:00 -85.015459 0.0450 BFGS: 9691 18:21:00 -85.014306 0.1219 BFGS: 9692 18:21:00 -85.016197 0.0384 BFGS: 9693 18:21:00 -85.016525 0.0355 BFGS: 9694 18:21:00 -85.012885 0.1130 BFGS: 9695 18:21:00 -85.016688 0.1263 BFGS: 9696 18:21:00 -85.014224 0.0529 BFGS: 9697 18:21:00 -85.015458 0.0448 BFGS: 9698 18:21:00 -85.014308 0.1215 BFGS: 9699 18:21:00 -85.016196 0.0384 BFGS: 9700 18:21:00 -85.016524 0.0356 BFGS: 9701 18:21:00 -85.012883 0.1127 BFGS: 9702 18:21:00 -85.016689 0.1262 BFGS: 9703 18:21:00 -85.014223 0.0529 BFGS: 9704 18:21:00 -85.015457 0.0447 BFGS: 9705 18:21:00 -85.014309 0.1213 BFGS: 9706 18:21:00 -85.016195 0.0384 BFGS: 9707 18:21:00 -85.016524 0.0356 BFGS: 9708 18:21:01 -85.012881 0.1126 BFGS: 9709 18:21:01 -85.016689 0.0462 BFGS: 9710 18:21:01 -85.016420 0.1242 BFGS: 9711 18:21:01 -85.016667 0.1250 BFGS: 9712 18:21:01 -85.014222 0.0581 BFGS: 9713 18:21:01 -85.015460 0.0469 BFGS: 9714 18:21:01 -85.014270 0.1241 BFGS: 9715 18:21:01 -85.016199 0.0387 BFGS: 9716 18:21:01 -85.016528 0.0355 BFGS: 9717 18:21:01 -85.012883 0.1139 BFGS: 9718 18:21:01 -85.016680 0.1265 BFGS: 9719 18:21:01 -85.014216 0.0532 BFGS: 9720 18:21:01 -85.015455 0.0456 BFGS: 9721 18:21:01 -85.014288 0.1223 BFGS: 9722 18:21:01 -85.016196 0.0384 BFGS: 9723 18:21:01 -85.016525 0.0355 BFGS: 9724 18:21:01 -85.012878 0.1134 BFGS: 9725 18:21:01 -85.016685 0.1264 BFGS: 9726 18:21:01 -85.014215 0.0531 BFGS: 9727 18:21:01 -85.015454 0.0451 BFGS: 9728 18:21:01 -85.014297 0.1218 BFGS: 9729 18:21:01 -85.016195 0.0384 BFGS: 9730 18:21:01 -85.016524 0.0355 BFGS: 9731 18:21:01 -85.012874 0.1129 BFGS: 9732 18:21:01 -85.016688 0.1263 BFGS: 9733 18:21:01 -85.014215 0.0530 BFGS: 9734 18:21:01 -85.015453 0.0448 BFGS: 9735 18:21:01 -85.014300 0.1214 BFGS: 9736 18:21:01 -85.016194 0.0384 BFGS: 9737 18:21:01 -85.016523 0.0356 BFGS: 9738 18:21:02 -85.012872 0.1127 BFGS: 9739 18:21:02 -85.016688 0.0462 BFGS: 9740 18:21:02 -85.016419 0.1242 BFGS: 9741 18:21:02 -85.016666 0.1250 BFGS: 9742 18:21:02 -85.014214 0.0583 BFGS: 9743 18:21:02 -85.015456 0.0470 BFGS: 9744 18:21:02 -85.014262 0.1241 BFGS: 9745 18:21:02 -85.016198 0.0387 BFGS: 9746 18:21:02 -85.016527 0.0355 BFGS: 9747 18:21:02 -85.012873 0.1140 BFGS: 9748 18:21:02 -85.016679 0.1265 BFGS: 9749 18:21:02 -85.014209 0.0532 BFGS: 9750 18:21:02 -85.015452 0.0456 BFGS: 9751 18:21:02 -85.014281 0.1223 BFGS: 9752 18:21:02 -85.016194 0.0384 BFGS: 9753 18:21:02 -85.016525 0.0355 BFGS: 9754 18:21:02 -85.012868 0.1134 BFGS: 9755 18:21:02 -85.016685 0.1264 BFGS: 9756 18:21:02 -85.014209 0.0531 BFGS: 9757 18:21:02 -85.015450 0.0451 BFGS: 9758 18:21:02 -85.014290 0.1218 BFGS: 9759 18:21:02 -85.016193 0.0384 BFGS: 9760 18:21:02 -85.016523 0.0355 BFGS: 9761 18:21:02 -85.012864 0.1129 BFGS: 9762 18:21:02 -85.016687 0.1263 BFGS: 9763 18:21:02 -85.014209 0.0530 BFGS: 9764 18:21:02 -85.015450 0.0449 BFGS: 9765 18:21:02 -85.014294 0.1213 BFGS: 9766 18:21:02 -85.016192 0.0384 BFGS: 9767 18:21:02 -85.016522 0.0356 BFGS: 9768 18:21:03 -85.012861 0.1126 BFGS: 9769 18:21:03 -85.016688 0.0462 BFGS: 9770 18:21:03 -85.016417 0.1242 BFGS: 9771 18:21:03 -85.016665 0.1250 BFGS: 9772 18:21:03 -85.014209 0.0583 BFGS: 9773 18:21:03 -85.015453 0.0470 BFGS: 9774 18:21:03 -85.014256 0.1240 BFGS: 9775 18:21:03 -85.016197 0.0387 BFGS: 9776 18:21:03 -85.016527 0.0355 BFGS: 9777 18:21:03 -85.012863 0.1139 BFGS: 9778 18:21:03 -85.016679 0.1265 BFGS: 9779 18:21:03 -85.014204 0.0532 BFGS: 9780 18:21:03 -85.015449 0.0456 BFGS: 9781 18:21:03 -85.014276 0.1222 BFGS: 9782 18:21:03 -85.016193 0.0385 BFGS: 9783 18:21:03 -85.016524 0.0355 BFGS: 9784 18:21:03 -85.012857 0.1133 BFGS: 9785 18:21:03 -85.016684 0.1264 BFGS: 9786 18:21:03 -85.014204 0.0531 BFGS: 9787 18:21:03 -85.015448 0.0451 BFGS: 9788 18:21:03 -85.014285 0.1217 BFGS: 9789 18:21:03 -85.016192 0.0384 BFGS: 9790 18:21:03 -85.016522 0.0356 BFGS: 9791 18:21:03 -85.012853 0.1129 BFGS: 9792 18:21:03 -85.016687 0.1262 BFGS: 9793 18:21:03 -85.014205 0.0529 BFGS: 9794 18:21:03 -85.015447 0.0449 BFGS: 9795 18:21:03 -85.014289 0.1213 BFGS: 9796 18:21:03 -85.016191 0.0384 BFGS: 9797 18:21:03 -85.016522 0.0356 BFGS: 9798 18:21:03 -85.012851 0.1126 BFGS: 9799 18:21:03 -85.016687 0.0462 BFGS: 9800 18:21:04 -85.016415 0.1242 BFGS: 9801 18:21:04 -85.016665 0.1250 BFGS: 9802 18:21:04 -85.014205 0.0582 BFGS: 9803 18:21:04 -85.015450 0.0470 BFGS: 9804 18:21:04 -85.014252 0.1239 BFGS: 9805 18:21:04 -85.016195 0.0388 BFGS: 9806 18:21:04 -85.016526 0.0355 BFGS: 9807 18:21:04 -85.012852 0.1139 BFGS: 9808 18:21:04 -85.016678 0.1264 BFGS: 9809 18:21:04 -85.014200 0.0531 BFGS: 9810 18:21:04 -85.015446 0.0457 BFGS: 9811 18:21:04 -85.014272 0.1222 BFGS: 9812 18:21:04 -85.016192 0.0385 BFGS: 9813 18:21:04 -85.016523 0.0355 BFGS: 9814 18:21:04 -85.012847 0.1133 BFGS: 9815 18:21:04 -85.016684 0.1264 BFGS: 9816 18:21:04 -85.014200 0.0530 BFGS: 9817 18:21:04 -85.015445 0.0452 BFGS: 9818 18:21:04 -85.014281 0.1216 BFGS: 9819 18:21:04 -85.016190 0.0384 BFGS: 9820 18:21:04 -85.016522 0.0356 BFGS: 9821 18:21:04 -85.012843 0.1128 BFGS: 9822 18:21:04 -85.016687 0.1262 BFGS: 9823 18:21:04 -85.014201 0.0529 BFGS: 9824 18:21:04 -85.015445 0.0449 BFGS: 9825 18:21:04 -85.014286 0.1212 BFGS: 9826 18:21:04 -85.016189 0.0385 BFGS: 9827 18:21:04 -85.016521 0.0356 BFGS: 9828 18:21:04 -85.012840 0.1126 BFGS: 9829 18:21:04 -85.016687 0.0462 BFGS: 9830 18:21:04 -85.016413 0.1241 BFGS: 9831 18:21:04 -85.016664 0.1250 BFGS: 9832 18:21:05 -85.014201 0.0582 BFGS: 9833 18:21:05 -85.015448 0.0471 BFGS: 9834 18:21:05 -85.014248 0.1239 BFGS: 9835 18:21:05 -85.016194 0.0388 BFGS: 9836 18:21:05 -85.016525 0.0356 BFGS: 9837 18:21:05 -85.012842 0.1139 BFGS: 9838 18:21:05 -85.016678 0.1264 BFGS: 9839 18:21:05 -85.014196 0.0530 BFGS: 9840 18:21:05 -85.015444 0.0457 BFGS: 9841 18:21:05 -85.014268 0.1221 BFGS: 9842 18:21:05 -85.016190 0.0385 BFGS: 9843 18:21:05 -85.016522 0.0355 BFGS: 9844 18:21:05 -85.012836 0.1133 BFGS: 9845 18:21:05 -85.016684 0.1263 BFGS: 9846 18:21:05 -85.014197 0.0529 BFGS: 9847 18:21:05 -85.015443 0.0452 BFGS: 9848 18:21:05 -85.014278 0.1216 BFGS: 9849 18:21:05 -85.016189 0.0385 BFGS: 9850 18:21:05 -85.016521 0.0356 BFGS: 9851 18:21:05 -85.012832 0.1128 BFGS: 9852 18:21:05 -85.016686 0.0460 BFGS: 9853 18:21:05 -85.016422 0.1242 BFGS: 9854 18:21:05 -85.016664 0.1250 BFGS: 9855 18:21:05 -85.014196 0.0586 BFGS: 9856 18:21:05 -85.015445 0.0472 BFGS: 9857 18:21:05 -85.014243 0.1241 BFGS: 9858 18:21:05 -85.016192 0.0388 BFGS: 9859 18:21:05 -85.016525 0.0355 BFGS: 9860 18:21:05 -85.012833 0.1140 BFGS: 9861 18:21:05 -85.016677 0.1265 BFGS: 9862 18:21:05 -85.014192 0.0531 BFGS: 9863 18:21:06 -85.015441 0.0458 BFGS: 9864 18:21:06 -85.014264 0.1222 BFGS: 9865 18:21:06 -85.016189 0.0385 BFGS: 9866 18:21:06 -85.016522 0.0355 BFGS: 9867 18:21:06 -85.012827 0.1133 BFGS: 9868 18:21:06 -85.016683 0.1264 BFGS: 9869 18:21:06 -85.014193 0.0529 BFGS: 9870 18:21:06 -85.015440 0.0452 BFGS: 9871 18:21:06 -85.014274 0.1216 BFGS: 9872 18:21:06 -85.016188 0.0385 BFGS: 9873 18:21:06 -85.016520 0.0356 BFGS: 9874 18:21:06 -85.012823 0.1128 BFGS: 9875 18:21:06 -85.016685 0.1262 BFGS: 9876 18:21:06 -85.014195 0.0527 BFGS: 9877 18:21:06 -85.015440 0.0450 BFGS: 9878 18:21:06 -85.014279 0.1212 BFGS: 9879 18:21:06 -85.016187 0.0385 BFGS: 9880 18:21:06 -85.016519 0.0357 BFGS: 9881 18:21:06 -85.012820 0.1125 BFGS: 9882 18:21:06 -85.016686 0.0462 BFGS: 9883 18:21:06 -85.016410 0.1241 BFGS: 9884 18:21:06 -85.016663 0.1249 BFGS: 9885 18:21:06 -85.014195 0.0582 BFGS: 9886 18:21:06 -85.015444 0.0471 BFGS: 9887 18:21:06 -85.014241 0.1238 BFGS: 9888 18:21:06 -85.016191 0.0388 BFGS: 9889 18:21:06 -85.016524 0.0356 BFGS: 9890 18:21:06 -85.012822 0.1138 BFGS: 9891 18:21:06 -85.016676 0.1263 BFGS: 9892 18:21:06 -85.014190 0.0529 BFGS: 9893 18:21:06 -85.015440 0.0457 BFGS: 9894 18:21:07 -85.014261 0.1220 BFGS: 9895 18:21:07 -85.016188 0.0386 BFGS: 9896 18:21:07 -85.016521 0.0356 BFGS: 9897 18:21:07 -85.012816 0.1132 BFGS: 9898 18:21:07 -85.016682 0.1263 BFGS: 9899 18:21:07 -85.014191 0.0528 BFGS: 9900 18:21:07 -85.015439 0.0452 BFGS: 9901 18:21:07 -85.014271 0.1215 BFGS: 9902 18:21:07 -85.016186 0.0385 BFGS: 9903 18:21:07 -85.016519 0.0356 BFGS: 9904 18:21:07 -85.012812 0.1127 BFGS: 9905 18:21:07 -85.016685 0.1261 BFGS: 9906 18:21:07 -85.014192 0.0526 BFGS: 9907 18:21:07 -85.015438 0.0450 BFGS: 9908 18:21:07 -85.014276 0.1211 BFGS: 9909 18:21:07 -85.016185 0.0385 BFGS: 9910 18:21:07 -85.016519 0.0357 BFGS: 9911 18:21:07 -85.012809 0.1125 BFGS: 9912 18:21:07 -85.016685 0.0462 BFGS: 9913 18:21:07 -85.016408 0.1240 BFGS: 9914 18:21:07 -85.016662 0.1249 BFGS: 9915 18:21:07 -85.014193 0.0581 BFGS: 9916 18:21:07 -85.015442 0.0471 BFGS: 9917 18:21:07 -85.014238 0.1237 BFGS: 9918 18:21:07 -85.016190 0.0389 BFGS: 9919 18:21:07 -85.016523 0.0356 BFGS: 9920 18:21:07 -85.012811 0.1137 BFGS: 9921 18:21:07 -85.016676 0.1263 BFGS: 9922 18:21:07 -85.014188 0.0528 BFGS: 9923 18:21:07 -85.015438 0.0458 BFGS: 9924 18:21:07 -85.014259 0.1220 BFGS: 9925 18:21:08 -85.016187 0.0386 BFGS: 9926 18:21:08 -85.016520 0.0356 BFGS: 9927 18:21:08 -85.012806 0.1131 BFGS: 9928 18:21:08 -85.016682 0.1263 BFGS: 9929 18:21:08 -85.014189 0.0527 BFGS: 9930 18:21:08 -85.015436 0.0453 BFGS: 9931 18:21:08 -85.014269 0.1215 BFGS: 9932 18:21:08 -85.016185 0.0386 BFGS: 9933 18:21:08 -85.016519 0.0356 BFGS: 9934 18:21:08 -85.012802 0.1127 BFGS: 9935 18:21:08 -85.016685 0.0461 BFGS: 9936 18:21:08 -85.016417 0.1241 BFGS: 9937 18:21:08 -85.016663 0.1250 BFGS: 9938 18:21:08 -85.014188 0.0585 BFGS: 9939 18:21:08 -85.015439 0.0473 BFGS: 9940 18:21:08 -85.014234 0.1239 BFGS: 9941 18:21:08 -85.016189 0.0389 BFGS: 9942 18:21:08 -85.016523 0.0356 BFGS: 9943 18:21:08 -85.012803 0.1138 BFGS: 9944 18:21:08 -85.016676 0.1264 BFGS: 9945 18:21:08 -85.014184 0.0528 BFGS: 9946 18:21:08 -85.015435 0.0458 BFGS: 9947 18:21:08 -85.014255 0.1221 BFGS: 9948 18:21:08 -85.016185 0.0386 BFGS: 9949 18:21:08 -85.016520 0.0356 BFGS: 9950 18:21:08 -85.012797 0.1132 BFGS: 9951 18:21:08 -85.016681 0.1263 BFGS: 9952 18:21:08 -85.014186 0.0526 BFGS: 9953 18:21:08 -85.015435 0.0453 BFGS: 9954 18:21:08 -85.014265 0.1215 BFGS: 9955 18:21:08 -85.016184 0.0386 BFGS: 9956 18:21:09 -85.016518 0.0356 BFGS: 9957 18:21:09 -85.012793 0.1127 BFGS: 9958 18:21:09 -85.016684 0.1261 BFGS: 9959 18:21:09 -85.014187 0.0525 BFGS: 9960 18:21:09 -85.015434 0.0451 BFGS: 9961 18:21:09 -85.014271 0.1211 BFGS: 9962 18:21:09 -85.016183 0.0386 BFGS: 9963 18:21:09 -85.016517 0.0357 BFGS: 9964 18:21:09 -85.012790 0.1124 BFGS: 9965 18:21:09 -85.016684 0.0463 BFGS: 9966 18:21:09 -85.016405 0.1240 BFGS: 9967 18:21:09 -85.016661 0.1249 BFGS: 9968 18:21:09 -85.014188 0.0581 BFGS: 9969 18:21:09 -85.015438 0.0472 BFGS: 9970 18:21:09 -85.014232 0.1236 BFGS: 9971 18:21:09 -85.016188 0.0389 BFGS: 9972 18:21:09 -85.016522 0.0356 BFGS: 9973 18:21:09 -85.012792 0.1137 BFGS: 9974 18:21:09 -85.016675 0.1263 BFGS: 9975 18:21:09 -85.014183 0.0527 BFGS: 9976 18:21:09 -85.015434 0.0458 BFGS: 9977 18:21:09 -85.014253 0.1219 BFGS: 9978 18:21:09 -85.016184 0.0386 BFGS: 9979 18:21:09 -85.016519 0.0356 BFGS: 9980 18:21:09 -85.012786 0.1131 BFGS: 9981 18:21:09 -85.016681 0.1262 BFGS: 9982 18:21:09 -85.014184 0.0525 BFGS: 9983 18:21:09 -85.015433 0.0453 BFGS: 9984 18:21:09 -85.014264 0.1214 BFGS: 9985 18:21:09 -85.016183 0.0386 BFGS: 9986 18:21:09 -85.016517 0.0357 BFGS: 9987 18:21:10 -85.012782 0.1126 BFGS: 9988 18:21:10 -85.016684 0.1261 BFGS: 9989 18:21:10 -85.014186 0.0523 BFGS: 9990 18:21:10 -85.015433 0.0451 BFGS: 9991 18:21:10 -85.014269 0.1210 BFGS: 9992 18:21:10 -85.016182 0.0386 BFGS: 9993 18:21:10 -85.016516 0.0358 BFGS: 9994 18:21:10 -85.012779 0.1124 BFGS: 9995 18:21:10 -85.016684 0.0463 BFGS: 9996 18:21:10 -85.016403 0.1239 BFGS: 9997 18:21:10 -85.016661 0.1248 BFGS: 9998 18:21:10 -85.014186 0.0580 BFGS: 9999 18:21:10 -85.015436 0.0472 BFGS: 10000 18:21:10 -85.014230 0.1235 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