element(s): ['O', 'V'] AFLOW prototype label: A9B4_oP52_62_9c_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.9892', '0.20545661', '0.53249172', '0.024043899', '0.27777361', '0.94989272', '0.55104001', '0.84356719', '0.15453084', '0.70194322', '0.51004872', '0.087658262', '0.65514721', '0.047542467', '0.90405124', '0.39342334', '0.64444758', '0.16570383', '0.41614445', '0.23803766', '0.6861262', '0.99203204', '0.76768897', '0.079399004', '0.46177635', '0.16552988', '0.79899888', '0.31546431', '0.54659308'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.0240439 0.25 0.27777361] [0.94989272 0.25 0.55104001] [0.84356719 0.25 0.15453084] [0.70194322 0.25 0.51004872] [0.08765826 0.25 0.65514721] [0.04754247 0.25 0.90405124] [0.39342334 0.25 0.64444758] [0.16570383 0.25 0.41614445] [0.23803766 0.25 0.6861262 ] [0.99203204 0.25 0.76768897] [0.079399 0.25 0.46177635] [0.16552988 0.25 0.79899888] [0.31546431 0.25 0.54659308]] spacegroup = 62 cell = [[17.9892, 0, 0], [0, 3.696, 0], [0, 0, 9.5791]] ========================================= Step Time Energy fmax BFGS: 0 14:26:08 -313.373287 6.589227 BFGS: 1 14:26:09 -315.899386 2.131723 BFGS: 2 14:26:10 -317.733957 3.718510 BFGS: 3 14:26:11 -317.824818 7.216950 BFGS: 4 14:26:12 -318.486665 5.234261 BFGS: 5 14:26:12 -319.644053 4.043101 BFGS: 6 14:26:13 -320.348218 5.266249 BFGS: 7 14:26:14 -320.774299 4.402721 BFGS: 8 14:26:15 -321.381902 3.857957 BFGS: 9 14:26:16 -321.785781 3.557314 BFGS: 10 14:26:16 -322.197068 2.776520 BFGS: 11 14:26:17 -322.511185 2.331205 BFGS: 12 14:26:18 -322.788973 1.195708 BFGS: 13 14:26:19 -322.995853 1.110604 BFGS: 14 14:26:20 -323.191987 1.048773 BFGS: 15 14:26:21 -323.363020 1.022548 BFGS: 16 14:26:22 -323.520776 1.048132 BFGS: 17 14:26:22 -323.678970 1.055456 BFGS: 18 14:26:23 -323.822072 1.042195 BFGS: 19 14:26:24 -323.953439 1.052367 BFGS: 20 14:26:24 -324.082861 1.055308 BFGS: 21 14:26:25 -324.206320 1.053341 BFGS: 22 14:26:25 -324.309847 1.043054 BFGS: 23 14:26:26 -324.409320 1.032831 BFGS: 24 14:26:27 -324.504464 1.023104 BFGS: 25 14:26:28 -324.596730 1.010766 BFGS: 26 14:26:28 -324.686120 0.999815 BFGS: 27 14:26:29 -324.773906 0.986177 BFGS: 28 14:26:30 -324.860192 0.973468 BFGS: 29 14:26:31 -324.944583 0.958693 BFGS: 30 14:26:31 -325.028490 0.944778 BFGS: 31 14:26:32 -325.109894 0.921917 BFGS: 32 14:26:33 -325.199219 0.907133 BFGS: 33 14:26:34 -325.284447 0.891334 BFGS: 34 14:26:34 -325.366980 0.879744 BFGS: 35 14:26:35 -325.448296 0.861829 BFGS: 36 14:26:36 -325.528188 0.849867 BFGS: 37 14:26:37 -325.607598 0.831321 BFGS: 38 14:26:38 -325.686078 0.818805 BFGS: 39 14:26:38 -325.768743 0.968096 BFGS: 40 14:26:39 -325.879844 1.085423 BFGS: 41 14:26:40 -325.993572 1.117975 BFGS: 42 14:26:41 -326.107939 1.179998 BFGS: 43 14:26:41 -326.224948 1.230139 BFGS: 44 14:26:42 -326.344262 1.362370 BFGS: 45 14:26:43 -326.641601 3.008488 BFGS: 46 14:26:44 -325.069640 8.203491 BFGS: 47 14:26:45 -326.632013 5.535162 BFGS: 48 14:26:45 -326.612442 1.273763 BFGS: 49 14:26:46 -326.715271 0.791405 BFGS: 50 14:26:47 -326.905128 1.061594 BFGS: 51 14:26:48 -327.169447 2.831431 BFGS: 52 14:26:49 -327.155285 2.606052 BFGS: 53 14:26:50 -327.347977 2.569633 BFGS: 54 14:26:51 -327.487638 1.036401 BFGS: 55 14:26:51 -327.569552 1.490410 BFGS: 56 14:26:52 -327.641814 1.450026 BFGS: 57 14:26:53 -327.701366 1.313573 BFGS: 58 14:26:54 -327.756457 0.988460 BFGS: 59 14:26:55 -327.804414 0.791413 BFGS: 60 14:26:56 -327.849414 0.689894 BFGS: 61 14:26:57 -327.892123 0.712003 BFGS: 62 14:26:58 -327.933142 0.720655 BFGS: 63 14:26:58 -327.972958 0.691455 BFGS: 64 14:26:59 -328.011320 0.686153 BFGS: 65 14:27:00 -328.048291 0.671528 BFGS: 66 14:27:01 -328.083773 0.652946 BFGS: 67 14:27:02 -328.117811 0.628612 BFGS: 68 14:27:03 -328.150559 0.602298 BFGS: 69 14:27:04 -328.181128 0.570253 BFGS: 70 14:27:05 -328.210101 0.539369 BFGS: 71 14:27:06 -328.238745 0.507528 BFGS: 72 14:27:07 -328.261288 0.456577 BFGS: 73 14:27:08 -328.282623 0.439246 BFGS: 74 14:27:09 -328.302606 0.418164 BFGS: 75 14:27:10 -328.321328 0.395039 BFGS: 76 14:27:11 -328.339007 0.368409 BFGS: 77 14:27:12 -328.355779 0.339097 BFGS: 78 14:27:13 -328.371690 0.307331 BFGS: 79 14:27:14 -328.386897 0.273684 BFGS: 80 14:27:15 -328.401429 0.276633 BFGS: 81 14:27:16 -328.415449 0.264587 BFGS: 82 14:27:17 -328.428951 0.259965 BFGS: 83 14:27:18 -328.442123 0.230943 BFGS: 84 14:27:19 -328.454903 0.227257 BFGS: 85 14:27:20 -328.467542 0.218034 BFGS: 86 14:27:20 -328.479909 0.204899 BFGS: 87 14:27:21 -328.492406 0.206320 BFGS: 88 14:27:22 -328.504903 0.209371 BFGS: 89 14:27:23 -328.518276 0.361141 BFGS: 90 14:27:24 -328.529915 0.267032 BFGS: 91 14:27:25 -328.538848 0.417157 BFGS: 92 14:27:25 -328.547232 0.228618 BFGS: 93 14:27:27 -328.554311 0.220843 BFGS: 94 14:27:28 -328.561674 0.231225 BFGS: 95 14:27:28 -328.568329 0.174109 BFGS: 96 14:27:29 -328.579922 0.246910 BFGS: 97 14:27:30 -328.587853 0.276500 BFGS: 98 14:27:31 -328.594375 0.258838 BFGS: 99 14:27:32 -328.600195 0.214342 BFGS: 100 14:27:33 -328.605617 0.151884 BFGS: 101 14:27:34 -328.610914 0.103667 BFGS: 102 14:27:35 -328.616441 0.114029 BFGS: 103 14:27:36 -328.630202 0.127896 BFGS: 104 14:27:37 -328.638098 0.135292 BFGS: 105 14:27:38 -328.644202 0.157225 BFGS: 106 14:27:39 -328.677178 0.473580 BFGS: 107 14:27:40 -328.733167 0.609615 BFGS: 108 14:27:41 -328.773503 0.896576 BFGS: 109 14:27:42 -328.859960 0.389328 BFGS: 110 14:27:43 -328.986002 1.391925 BFGS: 111 14:27:44 -329.063946 2.588725 BFGS: 112 14:27:45 -328.821936 5.202496 BFGS: 113 14:27:45 -328.995635 4.280507 BFGS: 114 14:27:46 -329.255910 4.430525 BFGS: 115 14:27:48 -329.384816 1.899358 BFGS: 116 14:27:48 -329.456336 1.117727 BFGS: 117 14:27:49 -329.555303 0.934537 BFGS: 118 14:27:50 -329.646812 1.320455 BFGS: 119 14:27:51 -329.714664 1.104513 BFGS: 120 14:27:52 -329.767751 0.843681 BFGS: 121 14:27:53 -329.811327 0.774928 BFGS: 122 14:27:54 -329.853884 0.606178 BFGS: 123 14:27:55 -329.889963 0.681207 BFGS: 124 14:27:56 -329.922690 0.398257 BFGS: 125 14:27:57 -329.939550 0.672462 BFGS: 126 14:27:58 -329.957129 0.242934 BFGS: 127 14:27:58 -329.970988 0.322827 BFGS: 128 14:27:59 -329.993464 0.638619 BFGS: 129 14:28:00 -330.006982 0.705216 BFGS: 130 14:28:01 -330.023047 0.581993 BFGS: 131 14:28:02 -330.035283 0.514627 BFGS: 132 14:28:03 -330.048275 0.430670 BFGS: 133 14:28:04 -330.056469 0.298971 BFGS: 134 14:28:05 -330.065014 0.271441 BFGS: 135 14:28:06 -330.073001 0.688987 BFGS: 136 14:28:07 -330.077737 0.507396 BFGS: 137 14:28:08 -330.084364 0.144606 BFGS: 138 14:28:10 -330.085744 0.129918 BFGS: 139 14:28:11 -330.089482 0.427128 BFGS: 140 14:28:11 -330.092653 0.255564 BFGS: 141 14:28:12 -330.095392 0.139260 BFGS: 142 14:28:13 -330.097825 0.066379 BFGS: 143 14:28:14 -330.100918 0.137782 BFGS: 144 14:28:15 -330.102086 0.125246 BFGS: 145 14:28:16 -330.104145 0.120503 BFGS: 146 14:28:17 -330.105005 0.104168 BFGS: 147 14:28:18 -330.105763 0.126741 BFGS: 148 14:28:19 -330.106280 0.112735 BFGS: 149 14:28:20 -330.107013 0.075656 BFGS: 150 14:28:21 -330.108512 0.145929 BFGS: 151 14:28:22 -330.109295 0.141984 BFGS: 152 14:28:23 -330.111787 0.112457 BFGS: 153 14:28:23 -330.112329 0.073485 BFGS: 154 14:28:24 -330.113421 0.054658 BFGS: 155 14:28:25 -330.113637 0.041033 BFGS: 156 14:28:26 -330.113860 0.033783 BFGS: 157 14:28:27 -330.113985 0.033816 BFGS: 158 14:28:29 -330.114238 0.049241 BFGS: 159 14:28:30 -330.114572 0.074840 BFGS: 160 14:28:30 -330.115130 0.095786 BFGS: 161 14:28:31 -330.115691 0.087875 BFGS: 162 14:28:32 -330.116127 0.054725 BFGS: 163 14:28:33 -330.116334 0.035398 BFGS: 164 14:28:34 -330.116441 0.042352 BFGS: 165 14:28:35 -330.116509 0.044693 BFGS: 166 14:28:36 -330.116568 0.043173 BFGS: 167 14:28:37 -330.116630 0.038516 BFGS: 168 14:28:38 -330.116704 0.031291 BFGS: 169 14:28:39 -330.116795 0.023851 BFGS: 170 14:28:40 -330.116893 0.026197 BFGS: 171 14:28:41 -330.116981 0.026404 BFGS: 172 14:28:42 -330.117048 0.032183 BFGS: 173 14:28:43 -330.117105 0.032785 BFGS: 174 14:28:44 -330.117166 0.025490 BFGS: 175 14:28:45 -330.117234 0.020674 BFGS: 176 14:28:46 -330.117300 0.016545 BFGS: 177 14:28:47 -330.117356 0.017513 BFGS: 178 14:28:48 -330.117401 0.018483 BFGS: 179 14:28:48 -330.117439 0.018475 BFGS: 180 14:28:49 -330.117470 0.017214 BFGS: 181 14:28:50 -330.117499 0.019214 BFGS: 182 14:28:51 -330.117535 0.024658 BFGS: 183 14:28:52 -330.117587 0.033823 BFGS: 184 14:28:53 -330.117655 0.034487 BFGS: 185 14:28:54 -330.117726 0.029318 BFGS: 186 14:28:55 -330.117788 0.024729 BFGS: 187 14:28:56 -330.117841 0.021478 BFGS: 188 14:28:57 -330.117886 0.021589 BFGS: 189 14:28:57 -330.117914 0.021551 BFGS: 190 14:28:59 -330.117932 0.021666 BFGS: 191 14:29:00 -330.117953 0.021900 BFGS: 192 14:29:00 -330.117995 0.035621 BFGS: 193 14:29:01 -330.118077 0.051362 BFGS: 194 14:29:02 -330.118192 0.054951 BFGS: 195 14:29:03 -330.118287 0.037761 BFGS: 196 14:29:04 -330.118333 0.018512 BFGS: 197 14:29:05 -330.118357 0.018384 BFGS: 198 14:29:06 -330.118386 0.019110 BFGS: 199 14:29:07 -330.118428 0.020497 BFGS: 200 14:29:08 -330.118465 0.020098 BFGS: 201 14:29:09 -330.118480 0.013905 BFGS: 202 14:29:10 -330.118482 0.014230 BFGS: 203 14:29:10 -330.118484 0.014148 BFGS: 204 14:29:11 -330.118487 0.013928 BFGS: 205 14:29:12 -330.118490 0.014183 BFGS: 206 14:29:13 -330.118494 0.015088 BFGS: 207 14:29:15 -330.118496 0.015177 BFGS: 208 14:29:15 -330.118498 0.015094 BFGS: 209 14:29:16 -330.118499 0.015449 BFGS: 210 14:29:17 -330.118500 0.019361 BFGS: 211 14:29:18 -330.118500 0.020826 BFGS: 212 14:29:19 -330.118502 0.026166 BFGS: 213 14:29:20 -330.118505 0.032562 BFGS: 214 14:29:21 -330.118511 0.043923 BFGS: 215 14:29:22 -330.118524 0.060855 BFGS: 216 14:29:23 -330.118552 0.086319 BFGS: 217 14:29:24 -330.118613 0.118755 BFGS: 218 14:29:24 -330.118725 0.145012 BFGS: 219 14:29:25 -330.118870 0.131832 BFGS: 220 14:29:26 -330.118964 0.068371 BFGS: 221 14:29:27 -330.118979 0.014289 BFGS: 222 14:29:28 -330.118975 0.000404 BFGS: 223 14:29:29 -330.118975 0.000132 BFGS: 224 14:29:30 -330.118974 0.000015 BFGS: 225 14:29:31 -330.118974 0.000004 BFGS: 226 14:29:32 -330.118974 0.000002 BFGS: 227 14:29:33 -330.118974 0.000000 BFGS: 228 14:29:34 -330.118975 0.000000 BFGS: 229 14:29:34 -330.118974 0.000000 BFGS: 230 14:29:35 -330.118974 0.000000 BFGS: 231 14:29:36 -330.118974 0.000000 BFGS: 232 14:29:37 -330.118975 0.000001 BFGS: 233 14:29:38 -330.118974 0.000000 BFGS: 234 14:29:39 -330.118974 0.000000 BFGS: 235 14:29:40 -330.118974 0.000001 BFGS: 236 14:29:41 -330.118974 0.000001 BFGS: 237 14:29:42 -330.118974 0.000000 BFGS: 238 14:29:43 -330.118974 0.000000 BFGS: 239 14:29:44 -330.118974 0.000000 BFGS: 240 14:29:45 -330.118974 0.000000 BFGS: 241 14:29:46 -330.118974 0.000000 BFGS: 242 14:29:47 -330.118974 0.000000 BFGS: 243 14:29:48 -330.118974 0.000000 BFGS: 244 14:29:49 -330.118974 0.000000 BFGS: 245 14:29:50 -330.118974 0.000000 BFGS: 246 14:29:51 -330.118974 0.000000 BFGS: 247 14:29:52 -330.118974 0.000000 BFGS: 248 14:29:53 -330.118974 0.000000 BFGS: 249 14:29:54 -330.118974 0.000000 BFGS: 250 14:29:55 -330.118974 0.000000 BFGS: 251 14:29:56 -330.118974 0.000000 BFGS: 252 14:29:57 -330.118974 0.000000 BFGS: 253 14:29:58 -330.118974 0.000000 BFGS: 254 14:29:59 -330.118974 0.000000 BFGS: 255 14:30:00 -330.118974 0.000000 BFGS: 256 14:30:01 -330.118974 0.000001 BFGS: 257 14:30:02 -330.118974 0.000000 BFGS: 258 14:30:03 -330.118974 0.000001 BFGS: 259 14:30:04 -330.118974 0.000001 BFGS: 260 14:30:05 -330.118974 0.000000 BFGS: 261 14:30:06 -330.118974 0.000001 BFGS: 262 14:30:07 -330.118974 0.000000 BFGS: 263 14:30:08 -330.118974 0.000000 BFGS: 264 14:30:09 -330.118974 0.000000 BFGS: 265 14:30:10 -330.118974 0.000000 BFGS: 266 14:30:11 -330.118974 0.000000 BFGS: 267 14:30:11 -330.118975 0.000001 BFGS: 268 14:30:12 -330.118974 0.000000 BFGS: 269 14:30:13 -330.118974 0.000000 BFGS: 270 14:30:14 -330.118974 0.000000 BFGS: 271 14:30:15 -330.118974 0.000000 BFGS: 272 14:30:16 -330.118974 0.000000 BFGS: 273 14:30:17 -330.118974 0.000000 BFGS: 274 14:30:18 -330.118974 0.000000 BFGS: 275 14:30:19 -330.118974 0.000000 BFGS: 276 14:30:20 -330.118974 0.000000 BFGS: 277 14:30:21 -330.118974 0.000000 BFGS: 278 14:30:22 -330.118974 0.000000 BFGS: 279 14:30:23 -330.118974 0.000000 BFGS: 280 14:30:24 -330.118974 0.000000 BFGS: 281 14:30:25 -330.118974 0.000000 BFGS: 282 14:30:26 -330.118974 0.000000 BFGS: 283 14:30:27 -330.118974 0.000001 BFGS: 284 14:30:28 -330.118974 0.000000 BFGS: 285 14:30:29 -330.118974 0.000000 BFGS: 286 14:30:30 -330.118974 0.000000 BFGS: 287 14:30:31 -330.118974 0.000000 BFGS: 288 14:30:32 -330.118974 0.000000 BFGS: 289 14:30:33 -330.118974 0.000000 BFGS: 290 14:30:34 -330.118974 0.000000 BFGS: 291 14:30:34 -330.118974 0.000000 BFGS: 292 14:30:35 -330.118974 0.000000 BFGS: 293 14:30:36 -330.118974 0.000000 BFGS: 294 14:30:37 -330.118974 0.000000 BFGS: 295 14:30:38 -330.118974 0.000000 BFGS: 296 14:30:39 -330.118974 0.000000 BFGS: 297 14:30:40 -330.118974 0.000000 BFGS: 298 14:30:41 -330.118974 0.000000 BFGS: 299 14:30:42 -330.118974 0.000000 BFGS: 300 14:30:43 -330.118974 0.000000 BFGS: 301 14:30:44 -330.118974 0.000000 BFGS: 302 14:30:45 -330.118974 0.000000 BFGS: 303 14:30:46 -330.118974 0.000000 BFGS: 304 14:30:47 -330.118975 0.000001 BFGS: 305 14:30:48 -330.118975 0.000000 BFGS: 306 14:30:49 -330.118974 0.000000 BFGS: 307 14:30:50 -330.118974 0.000001 BFGS: 308 14:30:51 -330.118974 0.000000 BFGS: 309 14:30:52 -330.118974 0.000000 BFGS: 310 14:30:53 -330.118974 0.000000 BFGS: 311 14:30:54 -330.118974 0.000000 BFGS: 312 14:30:55 -330.118974 0.000000 BFGS: 313 14:30:56 -330.118974 0.000000 BFGS: 314 14:30:57 -330.118974 0.000000 BFGS: 315 14:30:58 -330.118974 0.000000 BFGS: 316 14:30:59 -330.118974 0.000000 BFGS: 317 14:31:00 -330.118974 0.000000 BFGS: 318 14:31:01 -330.118974 0.000000 BFGS: 319 14:31:02 -330.118974 0.000000 BFGS: 320 14:31:03 -330.118974 0.000000 BFGS: 321 14:31:04 -330.118974 0.000000 BFGS: 322 14:31:05 -330.118975 0.000000 BFGS: 323 14:31:06 -330.118974 0.000000 BFGS: 324 14:31:07 -330.118974 0.000001 BFGS: 325 14:31:08 -330.118974 0.000000 BFGS: 326 14:31:09 -330.118974 0.000000 BFGS: 327 14:31:10 -330.118974 0.000000 BFGS: 328 14:31:11 -330.118974 0.000000 BFGS: 329 14:31:11 -330.118974 0.000000 BFGS: 330 14:31:12 -330.118974 0.000000 BFGS: 331 14:31:13 -330.118974 0.000000 BFGS: 332 14:31:15 -330.118974 0.000000 BFGS: 333 14:31:15 -330.118974 0.000000 BFGS: 334 14:31:16 -330.118974 0.000000 BFGS: 335 14:31:17 -330.118974 0.000000 BFGS: 336 14:31:18 -330.118974 0.000000 BFGS: 337 14:31:19 -330.118974 0.000000 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BFGS: 763 14:38:46 -330.118975 0.000000 BFGS: 764 14:38:48 -330.118974 0.000000 BFGS: 765 14:38:48 -330.118974 0.000000 BFGS: 766 14:38:49 -330.118975 0.000000 BFGS: 767 14:38:50 -330.118974 0.000000 BFGS: 768 14:38:52 -330.118974 0.000000 BFGS: 769 14:38:53 -330.118974 0.000000 BFGS: 770 14:38:54 -330.118974 0.000000 BFGS: 771 14:38:55 -330.118974 0.000000 BFGS: 772 14:38:56 -330.118974 0.000000 BFGS: 773 14:38:57 -330.118974 0.000000 BFGS: 774 14:38:58 -330.118974 0.000000 BFGS: 775 14:38:59 -330.118974 0.000000 BFGS: 776 14:39:00 -330.118975 0.000000 BFGS: 777 14:39:01 -330.118974 0.000000 BFGS: 778 14:39:02 -330.118974 0.000000 BFGS: 779 14:39:03 -330.118974 0.000000 BFGS: 780 14:39:04 -330.118974 0.000000 BFGS: 781 14:39:05 -330.118974 0.000000 BFGS: 782 14:39:06 -330.118974 0.000000 BFGS: 783 14:39:07 -330.118974 0.000000 BFGS: 784 14:39:08 -330.118974 0.000000 BFGS: 785 14:39:09 -330.118974 0.000000 BFGS: 786 14:39:10 -330.118974 0.000000 BFGS: 787 14:39:11 -330.118974 0.000001 BFGS: 788 14:39:12 -330.118974 0.000000 BFGS: 789 14:39:13 -330.118974 0.000000 BFGS: 790 14:39:14 -330.118974 0.000000 BFGS: 791 14:39:15 -330.118974 0.000000 BFGS: 792 14:39:16 -330.118975 0.000000 BFGS: 793 14:39:17 -330.118974 0.000000 BFGS: 794 14:39:18 -330.118974 0.000000 BFGS: 795 14:39:19 -330.118974 0.000000 BFGS: 796 14:39:20 -330.118974 0.000000 BFGS: 797 14:39:21 -330.118974 0.000000 BFGS: 798 14:39:22 -330.118974 0.000000 BFGS: 799 14:39:23 -330.118974 0.000000 BFGS: 800 14:39:24 -330.118974 0.000000 BFGS: 801 14:39:25 -330.118974 0.000000 BFGS: 802 14:39:26 -330.118975 0.000000 BFGS: 803 14:39:27 -330.118974 0.000000 BFGS: 804 14:39:28 -330.118974 0.000000 BFGS: 805 14:39:29 -330.118974 0.000000 BFGS: 806 14:39:30 -330.118974 0.000000 BFGS: 807 14:39:31 -330.118974 0.000000 BFGS: 808 14:39:32 -330.118974 0.000000 BFGS: 809 14:39:33 -330.118974 0.000000 BFGS: 810 14:39:34 -330.118974 0.000000 BFGS: 811 14:39:35 -330.118974 0.000000 BFGS: 812 14:39:36 -330.118974 0.000000 BFGS: 813 14:39:37 -330.118974 0.000000 BFGS: 814 14:39:38 -330.118974 0.000000 BFGS: 815 14:39:39 -330.118974 0.000000 BFGS: 816 14:39:40 -330.118974 0.000000 BFGS: 817 14:39:41 -330.118974 0.000000 BFGS: 818 14:39:41 -330.118974 0.000000 BFGS: 819 14:39:42 -330.118974 0.000000 BFGS: 820 14:39:43 -330.118974 0.000000 BFGS: 821 14:39:44 -330.118974 0.000000 BFGS: 822 14:39:45 -330.118975 0.000000 BFGS: 823 14:39:46 -330.118974 0.000000 BFGS: 824 14:39:47 -330.118974 0.000000 BFGS: 825 14:39:48 -330.118974 0.000000 BFGS: 826 14:39:49 -330.118974 0.000000 BFGS: 827 14:39:50 -330.118974 0.000000 BFGS: 828 14:39:51 -330.118974 0.000000 BFGS: 829 14:39:52 -330.118974 0.000000 BFGS: 830 14:39:53 -330.118974 0.000000 BFGS: 831 14:39:54 -330.118974 0.000000 BFGS: 832 14:39:55 -330.118974 0.000000 BFGS: 833 14:39:56 -330.118974 0.000000 BFGS: 834 14:39:57 -330.118974 0.000000 BFGS: 835 14:39:58 -330.118975 0.000000 BFGS: 836 14:39:59 -330.118974 0.000000 BFGS: 837 14:40:00 -330.118974 0.000000 BFGS: 838 14:40:01 -330.118974 0.000000 BFGS: 839 14:40:02 -330.118974 0.000000 BFGS: 840 14:40:03 -330.118974 0.000000 BFGS: 841 14:40:04 -330.118974 0.000000 BFGS: 842 14:40:05 -330.118974 0.000000 BFGS: 843 14:40:06 -330.118974 0.000000 BFGS: 844 14:40:07 -330.118975 0.000001 BFGS: 845 14:40:07 -330.118974 0.000000 BFGS: 846 14:40:08 -330.118974 0.000000 BFGS: 847 14:40:09 -330.118974 0.000000 BFGS: 848 14:40:10 -330.118974 0.000000 BFGS: 849 14:40:11 -330.118974 0.000000 BFGS: 850 14:40:12 -330.118974 0.000000 BFGS: 851 14:40:13 -330.118974 0.000000 BFGS: 852 14:40:14 -330.118974 0.000000 BFGS: 853 14:40:15 -330.118974 0.000000 BFGS: 854 14:40:16 -330.118974 0.000000 BFGS: 855 14:40:17 -330.118974 0.000000 BFGS: 856 14:40:18 -330.118974 0.000000 BFGS: 857 14:40:19 -330.118974 0.000000 BFGS: 858 14:40:20 -330.118974 0.000000 BFGS: 859 14:40:21 -330.118974 0.000000 BFGS: 860 14:40:22 -330.118974 0.000000 BFGS: 861 14:40:23 -330.118974 0.000000 BFGS: 862 14:40:24 -330.118974 0.000000 BFGS: 863 14:40:25 -330.118975 0.000000 BFGS: 864 14:40:26 -330.118974 0.000000 BFGS: 865 14:40:26 -330.118974 0.000000 BFGS: 866 14:40:28 -330.118974 0.000000 BFGS: 867 14:40:29 -330.118974 0.000000 BFGS: 868 14:40:30 -330.118974 0.000000 BFGS: 869 14:40:31 -330.118974 0.000000 BFGS: 870 14:40:32 -330.118974 0.000000 BFGS: 871 14:40:33 -330.118974 0.000000 BFGS: 872 14:40:34 -330.118974 0.000000 BFGS: 873 14:40:35 -330.118974 0.000000 BFGS: 874 14:40:36 -330.118974 0.000000 BFGS: 875 14:40:37 -330.118974 0.000000 BFGS: 876 14:40:38 -330.118974 0.000000 BFGS: 877 14:40:39 -330.118974 0.000000 BFGS: 878 14:40:40 -330.118974 0.000000 BFGS: 879 14:40:41 -330.118974 0.000000 BFGS: 880 14:40:42 -330.118974 0.000000 BFGS: 881 14:40:43 -330.118974 0.000000 BFGS: 882 14:40:44 -330.118974 0.000000 BFGS: 883 14:40:45 -330.118974 0.000000 BFGS: 884 14:40:46 -330.118974 0.000000 BFGS: 885 14:40:47 -330.118974 0.000000 BFGS: 886 14:40:48 -330.118974 0.000000 BFGS: 887 14:40:49 -330.118974 0.000000 BFGS: 888 14:40:50 -330.118974 0.000000 BFGS: 889 14:40:51 -330.118974 0.000000 BFGS: 890 14:40:51 -330.118974 0.000000 BFGS: 891 14:40:52 -330.118974 0.000000 BFGS: 892 14:40:53 -330.118974 0.000000 BFGS: 893 14:40:54 -330.118974 0.000000 BFGS: 894 14:40:55 -330.118974 0.000000 BFGS: 895 14:40:56 -330.118974 0.000000 BFGS: 896 14:40:57 -330.118974 0.000000 BFGS: 897 14:40:58 -330.118974 0.000000 BFGS: 898 14:40:59 -330.118974 0.000000 BFGS: 899 14:41:00 -330.118974 0.000001 BFGS: 900 14:41:01 -330.118974 0.000000 BFGS: 901 14:41:02 -330.118974 0.000000 BFGS: 902 14:41:03 -330.118974 0.000000 BFGS: 903 14:41:04 -330.118974 0.000000 BFGS: 904 14:41:05 -330.118974 0.000000 Minimization converged after 904 steps. Maximum force component: 5.0154612245787715e-09 eV/Angstrom Maximum stress component: 1.168264527109991e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.03220157 0.25 0.31510381] [0.46779843 0.75 0.81510381] [0.96779843 0.75 0.68489619] [0.53220157 0.25 0.18489619] [0.93697126 0.25 0.49447353] [0.56302874 0.75 0.99447353] [0.06302874 0.75 0.50552647] [0.43697126 0.25 0.00552647] [0.84314168 0.25 0.12344687] [0.65685832 0.75 0.62344687] [0.15685832 0.75 0.87655313] [0.34314168 0.25 0.37655313] [0.67922274 0.25 0.48367126] [0.82077726 0.75 0.98367126] [0.32077726 0.75 0.51632874] [0.17922274 0.25 0.01632874] [0.08433576 0.25 0.68512156] [0.41566424 0.75 0.18512156] [0.91566424 0.75 0.31487844] [0.58433576 0.25 0.81487844] [0.01436514 0.25 0.91138199] [0.48563486 0.75 0.41138199] [0.98563486 0.75 0.08861801] [0.51436514 0.25 0.58861801] [0.3906101 0.25 0.71699466] [0.1093899 0.75 0.21699466] [0.6093899 0.75 0.28300534] [0.8906101 0.25 0.78300534] [0.16976794 0.25 0.44381633] [0.33023206 0.75 0.94381633] [0.83023206 0.75 0.55618367] [0.66976794 0.25 0.05618367] [0.23865591 0.25 0.69400317] [0.26134409 0.75 0.19400317] [0.76134409 0.75 0.30599683] [0.73865591 0.25 0.80599683] [0.9915442 0.25 0.76726293] [0.5084558 0.75 0.26726293] [0.0084558 0.75 0.23273707] [0.4915442 0.25 0.73273707] [0.09327809 0.25 0.48198529] [0.40672191 0.75 0.98198529] [0.90672191 0.75 0.51801471] [0.59327809 0.25 0.01801471] [0.16621087 0.25 0.79707238] [0.33378913 0.75 0.29707238] [0.83378913 0.75 0.20292762] [0.66621087 0.25 0.70292762] [0.32463351 0.25 0.60012961] [0.17536649 0.75 0.10012961] [0.67536649 0.75 0.39987039] [0.82463351 0.25 0.89987039]] cellpar = Cell([[18.847559123220925, -3.239741148922781e-35, 0.0], [2.7268984871502114e-35, 3.332671123027069, 0.0], [0.0, 0.0, 9.763122938025148]]) forces = [[ 1.50494187e-09 -2.62901396e-30 -1.90290407e-09] [-1.50494187e-09 2.62901396e-30 -1.90290407e-09] [-1.50494187e-09 -2.62901396e-30 1.90290407e-09] [ 1.50494187e-09 -2.62901396e-30 1.90290407e-09] [-4.29096344e-10 6.57253490e-30 -8.08410440e-10] [ 4.29096344e-10 5.25802792e-30 -8.08410440e-10] [ 4.29096344e-10 5.25802792e-30 8.08410440e-10] [-4.29096344e-10 -6.57253490e-30 8.08410440e-10] [-3.72000078e-10 -5.25802792e-30 -2.48522090e-09] [ 3.72000078e-10 -6.39437687e-46 -2.48522090e-09] [ 3.72000078e-10 5.25802792e-30 2.48522090e-09] [-3.72000078e-10 6.39437687e-46 2.48522090e-09] [-5.35977422e-10 9.21301320e-46 -2.51684303e-09] [ 5.35977422e-10 -5.25802792e-30 -2.51684303e-09] [ 5.35977422e-10 -9.21301320e-46 2.51684303e-09] [-5.35977422e-10 5.25802792e-30 2.51684303e-09] [ 3.03343538e-09 -3.28626745e-31 1.37082872e-09] [-3.03343538e-09 -3.28626745e-31 1.37082872e-09] [-3.03343538e-09 -3.28626745e-31 -1.37082872e-09] [ 3.03343538e-09 3.28626745e-31 -1.37082872e-09] [ 3.38030483e-10 8.21566862e-32 -1.21424760e-09] [-3.38030483e-10 5.81046733e-46 -1.21424760e-09] [-3.38030483e-10 -1.02695858e-32 1.21424760e-09] [ 3.38030483e-10 8.21566862e-32 1.21424760e-09] [-2.92500540e-09 -1.64313372e-31 -1.79006135e-09] [ 2.92500540e-09 -6.57253490e-31 -1.79006135e-09] [ 2.92500540e-09 1.64313372e-31 1.79006135e-09] [-2.92500540e-09 -3.28626745e-31 1.79006135e-09] [ 5.77665759e-10 -9.92960158e-46 6.57391494e-10] [-5.77665759e-10 -3.53017011e-33 6.57391494e-10] [-5.77665759e-10 9.92960158e-46 -6.57391494e-10] [ 5.77665759e-10 -1.70090014e-32 -6.57391494e-10] [ 1.70351361e-09 -2.92820047e-45 -1.15120226e-09] [-1.70351361e-09 2.92820047e-45 -1.15120226e-09] [-1.70351361e-09 2.92820047e-45 1.15120226e-09] [ 1.70351361e-09 -2.92820047e-45 1.15120226e-09] [ 3.94334598e-11 -1.31450698e-30 -3.55210300e-09] [-3.94334598e-11 -2.62901396e-30 -3.55210300e-09] [-3.94334598e-11 6.77828899e-47 3.55210300e-09] [ 3.94334598e-11 1.31450698e-30 3.55210300e-09] [-3.13698979e-09 1.31450698e-29 -1.94200219e-09] [ 3.13698979e-09 2.62901396e-30 -1.94200219e-09] [ 3.13698979e-09 2.62901396e-30 1.94200219e-09] [-3.13698979e-09 -2.62901396e-30 1.94200219e-09] [-2.99542316e-09 2.62901396e-30 1.62793070e-09] [ 2.99542316e-09 -5.14888723e-45 1.62793070e-09] [ 2.99542316e-09 1.31450698e-29 -1.62793070e-09] [-2.99542316e-09 2.62901396e-30 -1.62793070e-09] [ 1.91635023e-09 -3.29404919e-45 -5.01546122e-09] [-1.91635023e-09 5.25802792e-30 -5.01546122e-09] [-1.91635023e-09 -5.25802792e-30 5.01546122e-09] [ 1.91635023e-09 -5.25802792e-30 5.01546122e-09]] stress = [ 1.97770834e-11 5.03882594e-11 1.16826453e-10 0.00000000e+00 0.00000000e+00 -5.02357456e-32] energy per atom = -6.274308413872621 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0