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 17:12:00 -313.373287 6.5892 BFGS: 1 17:12:00 -315.899386 2.1317 BFGS: 2 17:12:00 -317.733957 3.7185 BFGS: 3 17:12:01 -317.824818 7.2170 BFGS: 4 17:12:01 -318.486665 5.2343 BFGS: 5 17:12:02 -319.644053 4.0431 BFGS: 6 17:12:03 -320.348218 5.2662 BFGS: 7 17:12:03 -320.774299 4.4027 BFGS: 8 17:12:03 -321.381902 3.8580 BFGS: 9 17:12:04 -321.785781 3.5573 BFGS: 10 17:12:04 -322.197068 2.7765 BFGS: 11 17:12:05 -322.511185 2.3312 BFGS: 12 17:12:05 -322.788973 1.1957 BFGS: 13 17:12:05 -322.995853 1.1106 BFGS: 14 17:12:06 -323.191987 1.0488 BFGS: 15 17:12:06 -323.363020 1.0225 BFGS: 16 17:12:06 -323.520776 1.0481 BFGS: 17 17:12:07 -323.678970 1.0555 BFGS: 18 17:12:07 -323.822072 1.0422 BFGS: 19 17:12:07 -323.953439 1.0524 BFGS: 20 17:12:08 -324.082861 1.0553 BFGS: 21 17:12:08 -324.206320 1.0533 BFGS: 22 17:12:09 -324.309847 1.0431 BFGS: 23 17:12:09 -324.409320 1.0328 BFGS: 24 17:12:09 -324.504464 1.0231 BFGS: 25 17:12:10 -324.596730 1.0108 BFGS: 26 17:12:10 -324.686120 0.9998 BFGS: 27 17:12:11 -324.773906 0.9862 BFGS: 28 17:12:11 -324.860192 0.9735 BFGS: 29 17:12:11 -324.944583 0.9587 BFGS: 30 17:12:12 -325.028490 0.9448 BFGS: 31 17:12:12 -325.109894 0.9219 BFGS: 32 17:12:12 -325.199219 0.9071 BFGS: 33 17:12:13 -325.284447 0.8913 BFGS: 34 17:12:13 -325.366980 0.8797 BFGS: 35 17:12:13 -325.448296 0.8618 BFGS: 36 17:12:14 -325.528188 0.8499 BFGS: 37 17:12:14 -325.607598 0.8313 BFGS: 38 17:12:14 -325.686078 0.8188 BFGS: 39 17:12:14 -325.768743 0.9681 BFGS: 40 17:12:15 -325.879844 1.0854 BFGS: 41 17:12:15 -325.993572 1.1180 BFGS: 42 17:12:15 -326.107939 1.1800 BFGS: 43 17:12:15 -326.224948 1.2301 BFGS: 44 17:12:16 -326.344262 1.3624 BFGS: 45 17:12:16 -326.641601 3.0085 BFGS: 46 17:12:16 -325.069640 8.2035 BFGS: 47 17:12:17 -326.632013 5.5352 BFGS: 48 17:12:17 -326.612442 1.2738 BFGS: 49 17:12:17 -326.715271 0.7914 BFGS: 50 17:12:18 -326.905128 1.0616 BFGS: 51 17:12:18 -327.169447 2.8314 BFGS: 52 17:12:18 -327.155285 2.6061 BFGS: 53 17:12:19 -327.347977 2.5696 BFGS: 54 17:12:19 -327.487638 1.0364 BFGS: 55 17:12:19 -327.569552 1.4904 BFGS: 56 17:12:19 -327.641814 1.4500 BFGS: 57 17:12:20 -327.701366 1.3136 BFGS: 58 17:12:20 -327.756457 0.9885 BFGS: 59 17:12:20 -327.804414 0.7914 BFGS: 60 17:12:20 -327.849414 0.6899 BFGS: 61 17:12:21 -327.892123 0.7120 BFGS: 62 17:12:21 -327.933142 0.7207 BFGS: 63 17:12:21 -327.972958 0.6915 BFGS: 64 17:12:22 -328.011320 0.6862 BFGS: 65 17:12:22 -328.048291 0.6715 BFGS: 66 17:12:22 -328.083773 0.6529 BFGS: 67 17:12:23 -328.117811 0.6286 BFGS: 68 17:12:23 -328.150559 0.6023 BFGS: 69 17:12:24 -328.181128 0.5703 BFGS: 70 17:12:24 -328.210101 0.5394 BFGS: 71 17:12:25 -328.238745 0.5075 BFGS: 72 17:12:25 -328.261288 0.4566 BFGS: 73 17:12:26 -328.282623 0.4392 BFGS: 74 17:12:26 -328.302606 0.4182 BFGS: 75 17:12:27 -328.321328 0.3950 BFGS: 76 17:12:27 -328.339007 0.3684 BFGS: 77 17:12:28 -328.355779 0.3391 BFGS: 78 17:12:28 -328.371690 0.3073 BFGS: 79 17:12:29 -328.386897 0.2737 BFGS: 80 17:12:29 -328.401429 0.2766 BFGS: 81 17:12:29 -328.415449 0.2646 BFGS: 82 17:12:30 -328.428951 0.2600 BFGS: 83 17:12:30 -328.442123 0.2309 BFGS: 84 17:12:30 -328.454903 0.2273 BFGS: 85 17:12:31 -328.467542 0.2180 BFGS: 86 17:12:31 -328.479909 0.2049 BFGS: 87 17:12:32 -328.492406 0.2063 BFGS: 88 17:12:32 -328.504903 0.2094 BFGS: 89 17:12:32 -328.518276 0.3611 BFGS: 90 17:12:33 -328.529915 0.2670 BFGS: 91 17:12:33 -328.538848 0.4172 BFGS: 92 17:12:33 -328.547232 0.2286 BFGS: 93 17:12:34 -328.554311 0.2208 BFGS: 94 17:12:34 -328.561674 0.2312 BFGS: 95 17:12:35 -328.568329 0.1741 BFGS: 96 17:12:36 -328.579922 0.2469 BFGS: 97 17:12:36 -328.587853 0.2765 BFGS: 98 17:12:37 -328.594375 0.2588 BFGS: 99 17:12:37 -328.600195 0.2143 BFGS: 100 17:12:37 -328.605617 0.1519 BFGS: 101 17:12:37 -328.610914 0.1037 BFGS: 102 17:12:37 -328.616441 0.1140 BFGS: 103 17:12:38 -328.630202 0.1279 BFGS: 104 17:12:38 -328.638098 0.1353 BFGS: 105 17:12:38 -328.644202 0.1572 BFGS: 106 17:12:39 -328.677178 0.4736 BFGS: 107 17:12:39 -328.733167 0.6096 BFGS: 108 17:12:40 -328.773503 0.8966 BFGS: 109 17:12:40 -328.859960 0.3893 BFGS: 110 17:12:41 -328.986002 1.3919 BFGS: 111 17:12:41 -329.063946 2.5887 BFGS: 112 17:12:41 -328.821936 5.2025 BFGS: 113 17:12:41 -328.995635 4.2805 BFGS: 114 17:12:41 -329.255910 4.4305 BFGS: 115 17:12:41 -329.384816 1.8994 BFGS: 116 17:12:41 -329.456336 1.1177 BFGS: 117 17:12:41 -329.555303 0.9345 BFGS: 118 17:12:42 -329.646812 1.3205 BFGS: 119 17:12:42 -329.714664 1.1045 BFGS: 120 17:12:42 -329.767751 0.8437 BFGS: 121 17:12:43 -329.811327 0.7749 BFGS: 122 17:12:43 -329.853884 0.6062 BFGS: 123 17:12:44 -329.889963 0.6812 BFGS: 124 17:12:44 -329.922690 0.3983 BFGS: 125 17:12:45 -329.939550 0.6725 BFGS: 126 17:12:45 -329.957129 0.2429 BFGS: 127 17:12:46 -329.970988 0.3228 BFGS: 128 17:12:46 -329.993464 0.6386 BFGS: 129 17:12:47 -330.006982 0.7052 BFGS: 130 17:12:47 -330.023047 0.5820 BFGS: 131 17:12:48 -330.035283 0.5146 BFGS: 132 17:12:49 -330.048275 0.4307 BFGS: 133 17:12:49 -330.056469 0.2990 BFGS: 134 17:12:50 -330.065014 0.2714 BFGS: 135 17:12:51 -330.073001 0.6890 BFGS: 136 17:12:51 -330.077737 0.5074 BFGS: 137 17:12:52 -330.084364 0.1446 BFGS: 138 17:12:53 -330.085744 0.1299 BFGS: 139 17:12:53 -330.089482 0.4271 BFGS: 140 17:12:54 -330.092653 0.2556 BFGS: 141 17:12:54 -330.095392 0.1393 BFGS: 142 17:12:55 -330.097825 0.0664 BFGS: 143 17:12:55 -330.100918 0.1378 BFGS: 144 17:12:56 -330.102086 0.1252 BFGS: 145 17:12:56 -330.104145 0.1205 BFGS: 146 17:12:57 -330.105005 0.1042 BFGS: 147 17:12:57 -330.105763 0.1267 BFGS: 148 17:12:58 -330.106280 0.1127 BFGS: 149 17:12:58 -330.107013 0.0757 BFGS: 150 17:12:59 -330.108512 0.1459 BFGS: 151 17:12:59 -330.109295 0.1420 BFGS: 152 17:12:59 -330.111787 0.1125 BFGS: 153 17:13:00 -330.112329 0.0735 BFGS: 154 17:13:00 -330.113421 0.0547 BFGS: 155 17:13:01 -330.113637 0.0410 BFGS: 156 17:13:01 -330.113860 0.0338 BFGS: 157 17:13:02 -330.113985 0.0338 BFGS: 158 17:13:02 -330.114238 0.0492 BFGS: 159 17:13:03 -330.114572 0.0748 BFGS: 160 17:13:03 -330.115130 0.0958 BFGS: 161 17:13:04 -330.115691 0.0879 BFGS: 162 17:13:04 -330.116127 0.0547 BFGS: 163 17:13:05 -330.116334 0.0354 BFGS: 164 17:13:05 -330.116441 0.0424 BFGS: 165 17:13:06 -330.116509 0.0447 BFGS: 166 17:13:06 -330.116568 0.0432 BFGS: 167 17:13:07 -330.116630 0.0385 BFGS: 168 17:13:07 -330.116704 0.0313 BFGS: 169 17:13:08 -330.116795 0.0239 BFGS: 170 17:13:08 -330.116893 0.0262 BFGS: 171 17:13:09 -330.116981 0.0264 BFGS: 172 17:13:09 -330.117048 0.0322 BFGS: 173 17:13:10 -330.117105 0.0328 BFGS: 174 17:13:10 -330.117166 0.0255 BFGS: 175 17:13:10 -330.117234 0.0207 BFGS: 176 17:13:11 -330.117300 0.0165 BFGS: 177 17:13:12 -330.117356 0.0175 BFGS: 178 17:13:12 -330.117401 0.0185 BFGS: 179 17:13:13 -330.117439 0.0185 BFGS: 180 17:13:13 -330.117470 0.0172 BFGS: 181 17:13:13 -330.117499 0.0192 BFGS: 182 17:13:14 -330.117535 0.0247 BFGS: 183 17:13:14 -330.117587 0.0338 BFGS: 184 17:13:15 -330.117655 0.0345 BFGS: 185 17:13:15 -330.117726 0.0293 BFGS: 186 17:13:16 -330.117788 0.0247 BFGS: 187 17:13:16 -330.117841 0.0215 BFGS: 188 17:13:17 -330.117886 0.0216 BFGS: 189 17:13:17 -330.117914 0.0216 BFGS: 190 17:13:18 -330.117932 0.0217 BFGS: 191 17:13:18 -330.117953 0.0219 BFGS: 192 17:13:19 -330.117995 0.0356 BFGS: 193 17:13:19 -330.118077 0.0514 BFGS: 194 17:13:19 -330.118192 0.0550 BFGS: 195 17:13:20 -330.118287 0.0378 BFGS: 196 17:13:21 -330.118333 0.0185 BFGS: 197 17:13:21 -330.118357 0.0184 BFGS: 198 17:13:21 -330.118386 0.0191 BFGS: 199 17:13:22 -330.118428 0.0205 BFGS: 200 17:13:23 -330.118465 0.0201 BFGS: 201 17:13:23 -330.118480 0.0139 BFGS: 202 17:13:24 -330.118482 0.0142 BFGS: 203 17:13:24 -330.118484 0.0141 BFGS: 204 17:13:25 -330.118487 0.0139 BFGS: 205 17:13:25 -330.118490 0.0142 BFGS: 206 17:13:25 -330.118494 0.0151 BFGS: 207 17:13:26 -330.118496 0.0152 BFGS: 208 17:13:26 -330.118498 0.0151 BFGS: 209 17:13:27 -330.118499 0.0154 BFGS: 210 17:13:27 -330.118500 0.0194 BFGS: 211 17:13:28 -330.118500 0.0208 BFGS: 212 17:13:28 -330.118502 0.0262 BFGS: 213 17:13:28 -330.118505 0.0326 BFGS: 214 17:13:29 -330.118511 0.0439 BFGS: 215 17:13:29 -330.118524 0.0609 BFGS: 216 17:13:29 -330.118552 0.0863 BFGS: 217 17:13:30 -330.118613 0.1188 BFGS: 218 17:13:30 -330.118725 0.1450 BFGS: 219 17:13:31 -330.118870 0.1318 BFGS: 220 17:13:31 -330.118964 0.0684 BFGS: 221 17:13:31 -330.118979 0.0143 BFGS: 222 17:13:32 -330.118975 0.0004 BFGS: 223 17:13:32 -330.118975 0.0001 BFGS: 224 17:13:33 -330.118974 0.0000 BFGS: 225 17:13:33 -330.118974 0.0000 BFGS: 226 17:13:33 -330.118974 0.0000 BFGS: 227 17:13:34 -330.118974 0.0000 BFGS: 228 17:13:34 -330.118975 0.0000 BFGS: 229 17:13:34 -330.118974 0.0000 BFGS: 230 17:13:34 -330.118974 0.0000 BFGS: 231 17:13:34 -330.118974 0.0000 BFGS: 232 17:13:35 -330.118975 0.0000 BFGS: 233 17:13:35 -330.118974 0.0000 BFGS: 234 17:13:36 -330.118974 0.0000 BFGS: 235 17:13:36 -330.118974 0.0000 BFGS: 236 17:13:37 -330.118974 0.0000 BFGS: 237 17:13:37 -330.118974 0.0000 BFGS: 238 17:13:37 -330.118974 0.0000 BFGS: 239 17:13:38 -330.118974 0.0000 BFGS: 240 17:13:38 -330.118974 0.0000 BFGS: 241 17:13:39 -330.118974 0.0000 BFGS: 242 17:13:39 -330.118974 0.0000 BFGS: 243 17:13:40 -330.118974 0.0000 BFGS: 244 17:13:40 -330.118974 0.0000 BFGS: 245 17:13:41 -330.118974 0.0000 BFGS: 246 17:13:41 -330.118974 0.0000 BFGS: 247 17:13:41 -330.118974 0.0000 BFGS: 248 17:13:42 -330.118974 0.0000 BFGS: 249 17:13:42 -330.118974 0.0000 BFGS: 250 17:13:43 -330.118974 0.0000 BFGS: 251 17:13:43 -330.118974 0.0000 BFGS: 252 17:13:44 -330.118974 0.0000 BFGS: 253 17:13:44 -330.118974 0.0000 BFGS: 254 17:13:45 -330.118974 0.0000 BFGS: 255 17:13:45 -330.118974 0.0000 BFGS: 256 17:13:45 -330.118974 0.0000 BFGS: 257 17:13:46 -330.118974 0.0000 BFGS: 258 17:13:46 -330.118974 0.0000 BFGS: 259 17:13:46 -330.118974 0.0000 BFGS: 260 17:13:47 -330.118974 0.0000 BFGS: 261 17:13:47 -330.118974 0.0000 BFGS: 262 17:13:48 -330.118974 0.0000 BFGS: 263 17:13:48 -330.118974 0.0000 BFGS: 264 17:13:49 -330.118974 0.0000 BFGS: 265 17:13:49 -330.118974 0.0000 BFGS: 266 17:13:49 -330.118974 0.0000 BFGS: 267 17:13:50 -330.118975 0.0000 BFGS: 268 17:13:50 -330.118974 0.0000 BFGS: 269 17:13:51 -330.118974 0.0000 BFGS: 270 17:13:51 -330.118974 0.0000 BFGS: 271 17:13:51 -330.118974 0.0000 BFGS: 272 17:13:52 -330.118974 0.0000 BFGS: 273 17:13:52 -330.118974 0.0000 BFGS: 274 17:13:53 -330.118974 0.0000 BFGS: 275 17:13:53 -330.118974 0.0000 BFGS: 276 17:13:53 -330.118974 0.0000 BFGS: 277 17:13:54 -330.118974 0.0000 BFGS: 278 17:13:54 -330.118974 0.0000 BFGS: 279 17:13:55 -330.118974 0.0000 BFGS: 280 17:13:55 -330.118974 0.0000 BFGS: 281 17:13:55 -330.118974 0.0000 BFGS: 282 17:13:55 -330.118974 0.0000 BFGS: 283 17:13:56 -330.118974 0.0000 BFGS: 284 17:13:56 -330.118974 0.0000 BFGS: 285 17:13:56 -330.118974 0.0000 BFGS: 286 17:13:57 -330.118974 0.0000 BFGS: 287 17:13:57 -330.118974 0.0000 BFGS: 288 17:13:58 -330.118974 0.0000 BFGS: 289 17:13:59 -330.118974 0.0000 BFGS: 290 17:13:59 -330.118974 0.0000 BFGS: 291 17:14:00 -330.118974 0.0000 BFGS: 292 17:14:00 -330.118974 0.0000 BFGS: 293 17:14:01 -330.118974 0.0000 BFGS: 294 17:14:01 -330.118974 0.0000 BFGS: 295 17:14:02 -330.118974 0.0000 BFGS: 296 17:14:02 -330.118974 0.0000 BFGS: 297 17:14:02 -330.118974 0.0000 BFGS: 298 17:14:03 -330.118974 0.0000 BFGS: 299 17:14:03 -330.118974 0.0000 BFGS: 300 17:14:04 -330.118974 0.0000 BFGS: 301 17:14:04 -330.118974 0.0000 BFGS: 302 17:14:05 -330.118974 0.0000 BFGS: 303 17:14:05 -330.118974 0.0000 BFGS: 304 17:14:06 -330.118975 0.0000 BFGS: 305 17:14:06 -330.118975 0.0000 BFGS: 306 17:14:07 -330.118974 0.0000 BFGS: 307 17:14:07 -330.118974 0.0000 BFGS: 308 17:14:07 -330.118974 0.0000 BFGS: 309 17:14:08 -330.118974 0.0000 BFGS: 310 17:14:08 -330.118974 0.0000 BFGS: 311 17:14:08 -330.118974 0.0000 BFGS: 312 17:14:09 -330.118974 0.0000 BFGS: 313 17:14:09 -330.118974 0.0000 BFGS: 314 17:14:10 -330.118974 0.0000 BFGS: 315 17:14:10 -330.118974 0.0000 BFGS: 316 17:14:10 -330.118974 0.0000 BFGS: 317 17:14:11 -330.118974 0.0000 BFGS: 318 17:14:11 -330.118974 0.0000 BFGS: 319 17:14:12 -330.118974 0.0000 BFGS: 320 17:14:12 -330.118974 0.0000 BFGS: 321 17:14:13 -330.118974 0.0000 BFGS: 322 17:14:13 -330.118975 0.0000 BFGS: 323 17:14:13 -330.118974 0.0000 BFGS: 324 17:14:14 -330.118974 0.0000 BFGS: 325 17:14:15 -330.118974 0.0000 BFGS: 326 17:14:15 -330.118974 0.0000 BFGS: 327 17:14:16 -330.118974 0.0000 BFGS: 328 17:14:16 -330.118974 0.0000 BFGS: 329 17:14:17 -330.118974 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751 17:16:24 -330.118974 0.0000 BFGS: 752 17:16:24 -330.118975 0.0000 BFGS: 753 17:16:24 -330.118974 0.0000 BFGS: 754 17:16:25 -330.118974 0.0000 BFGS: 755 17:16:25 -330.118974 0.0000 BFGS: 756 17:16:25 -330.118974 0.0000 BFGS: 757 17:16:25 -330.118974 0.0000 BFGS: 758 17:16:25 -330.118974 0.0000 BFGS: 759 17:16:26 -330.118974 0.0000 BFGS: 760 17:16:26 -330.118974 0.0000 BFGS: 761 17:16:26 -330.118974 0.0000 BFGS: 762 17:16:27 -330.118974 0.0000 BFGS: 763 17:16:27 -330.118975 0.0000 BFGS: 764 17:16:27 -330.118974 0.0000 BFGS: 765 17:16:28 -330.118974 0.0000 BFGS: 766 17:16:28 -330.118975 0.0000 BFGS: 767 17:16:28 -330.118974 0.0000 BFGS: 768 17:16:29 -330.118974 0.0000 BFGS: 769 17:16:29 -330.118974 0.0000 BFGS: 770 17:16:29 -330.118974 0.0000 BFGS: 771 17:16:29 -330.118974 0.0000 BFGS: 772 17:16:30 -330.118974 0.0000 BFGS: 773 17:16:30 -330.118974 0.0000 BFGS: 774 17:16:30 -330.118974 0.0000 BFGS: 775 17:16:31 -330.118974 0.0000 BFGS: 776 17:16:31 -330.118975 0.0000 BFGS: 777 17:16:31 -330.118974 0.0000 BFGS: 778 17:16:32 -330.118974 0.0000 BFGS: 779 17:16:32 -330.118974 0.0000 BFGS: 780 17:16:32 -330.118974 0.0000 BFGS: 781 17:16:32 -330.118974 0.0000 BFGS: 782 17:16:33 -330.118974 0.0000 BFGS: 783 17:16:33 -330.118974 0.0000 BFGS: 784 17:16:33 -330.118974 0.0000 BFGS: 785 17:16:33 -330.118974 0.0000 BFGS: 786 17:16:34 -330.118974 0.0000 BFGS: 787 17:16:34 -330.118974 0.0000 BFGS: 788 17:16:34 -330.118974 0.0000 BFGS: 789 17:16:35 -330.118974 0.0000 BFGS: 790 17:16:35 -330.118974 0.0000 BFGS: 791 17:16:35 -330.118974 0.0000 BFGS: 792 17:16:36 -330.118975 0.0000 BFGS: 793 17:16:36 -330.118974 0.0000 BFGS: 794 17:16:36 -330.118974 0.0000 BFGS: 795 17:16:36 -330.118974 0.0000 BFGS: 796 17:16:37 -330.118974 0.0000 BFGS: 797 17:16:37 -330.118974 0.0000 BFGS: 798 17:16:37 -330.118974 0.0000 BFGS: 799 17:16:37 -330.118974 0.0000 BFGS: 800 17:16:37 -330.118974 0.0000 BFGS: 801 17:16:37 -330.118974 0.0000 BFGS: 802 17:16:38 -330.118975 0.0000 BFGS: 803 17:16:38 -330.118974 0.0000 BFGS: 804 17:16:38 -330.118974 0.0000 BFGS: 805 17:16:38 -330.118974 0.0000 BFGS: 806 17:16:39 -330.118974 0.0000 BFGS: 807 17:16:39 -330.118974 0.0000 BFGS: 808 17:16:39 -330.118974 0.0000 BFGS: 809 17:16:39 -330.118974 0.0000 BFGS: 810 17:16:40 -330.118974 0.0000 BFGS: 811 17:16:40 -330.118974 0.0000 BFGS: 812 17:16:40 -330.118974 0.0000 BFGS: 813 17:16:41 -330.118974 0.0000 BFGS: 814 17:16:41 -330.118974 0.0000 BFGS: 815 17:16:41 -330.118974 0.0000 BFGS: 816 17:16:41 -330.118974 0.0000 BFGS: 817 17:16:42 -330.118974 0.0000 BFGS: 818 17:16:42 -330.118974 0.0000 BFGS: 819 17:16:42 -330.118974 0.0000 BFGS: 820 17:16:43 -330.118974 0.0000 BFGS: 821 17:16:43 -330.118974 0.0000 BFGS: 822 17:16:43 -330.118975 0.0000 BFGS: 823 17:16:44 -330.118974 0.0000 BFGS: 824 17:16:44 -330.118974 0.0000 BFGS: 825 17:16:44 -330.118974 0.0000 BFGS: 826 17:16:44 -330.118974 0.0000 BFGS: 827 17:16:45 -330.118974 0.0000 BFGS: 828 17:16:45 -330.118974 0.0000 BFGS: 829 17:16:45 -330.118974 0.0000 BFGS: 830 17:16:46 -330.118974 0.0000 BFGS: 831 17:16:46 -330.118974 0.0000 BFGS: 832 17:16:46 -330.118974 0.0000 BFGS: 833 17:16:46 -330.118974 0.0000 BFGS: 834 17:16:47 -330.118974 0.0000 BFGS: 835 17:16:47 -330.118975 0.0000 BFGS: 836 17:16:47 -330.118974 0.0000 BFGS: 837 17:16:47 -330.118974 0.0000 BFGS: 838 17:16:48 -330.118974 0.0000 BFGS: 839 17:16:48 -330.118974 0.0000 BFGS: 840 17:16:48 -330.118974 0.0000 BFGS: 841 17:16:48 -330.118974 0.0000 BFGS: 842 17:16:49 -330.118974 0.0000 BFGS: 843 17:16:49 -330.118974 0.0000 BFGS: 844 17:16:49 -330.118975 0.0000 BFGS: 845 17:16:49 -330.118974 0.0000 BFGS: 846 17:16:50 -330.118974 0.0000 BFGS: 847 17:16:50 -330.118974 0.0000 BFGS: 848 17:16:50 -330.118974 0.0000 BFGS: 849 17:16:50 -330.118974 0.0000 BFGS: 850 17:16:51 -330.118974 0.0000 BFGS: 851 17:16:51 -330.118974 0.0000 BFGS: 852 17:16:51 -330.118974 0.0000 BFGS: 853 17:16:52 -330.118974 0.0000 BFGS: 854 17:16:52 -330.118974 0.0000 BFGS: 855 17:16:52 -330.118974 0.0000 BFGS: 856 17:16:52 -330.118974 0.0000 BFGS: 857 17:16:53 -330.118974 0.0000 BFGS: 858 17:16:53 -330.118974 0.0000 BFGS: 859 17:16:54 -330.118974 0.0000 BFGS: 860 17:16:54 -330.118974 0.0000 BFGS: 861 17:16:54 -330.118974 0.0000 BFGS: 862 17:16:54 -330.118974 0.0000 BFGS: 863 17:16:55 -330.118975 0.0000 BFGS: 864 17:16:55 -330.118974 0.0000 BFGS: 865 17:16:55 -330.118974 0.0000 BFGS: 866 17:16:56 -330.118974 0.0000 BFGS: 867 17:16:56 -330.118974 0.0000 BFGS: 868 17:16:56 -330.118974 0.0000 BFGS: 869 17:16:56 -330.118974 0.0000 BFGS: 870 17:16:57 -330.118974 0.0000 BFGS: 871 17:16:57 -330.118974 0.0000 BFGS: 872 17:16:57 -330.118974 0.0000 BFGS: 873 17:16:58 -330.118974 0.0000 BFGS: 874 17:16:58 -330.118974 0.0000 BFGS: 875 17:16:58 -330.118974 0.0000 BFGS: 876 17:16:58 -330.118974 0.0000 BFGS: 877 17:16:59 -330.118974 0.0000 BFGS: 878 17:16:59 -330.118974 0.0000 BFGS: 879 17:16:59 -330.118974 0.0000 BFGS: 880 17:16:59 -330.118974 0.0000 BFGS: 881 17:17:00 -330.118974 0.0000 BFGS: 882 17:17:00 -330.118974 0.0000 BFGS: 883 17:17:00 -330.118974 0.0000 BFGS: 884 17:17:01 -330.118974 0.0000 BFGS: 885 17:17:01 -330.118974 0.0000 BFGS: 886 17:17:01 -330.118974 0.0000 BFGS: 887 17:17:02 -330.118974 0.0000 BFGS: 888 17:17:02 -330.118974 0.0000 BFGS: 889 17:17:02 -330.118974 0.0000 BFGS: 890 17:17:02 -330.118974 0.0000 BFGS: 891 17:17:03 -330.118974 0.0000 BFGS: 892 17:17:03 -330.118974 0.0000 BFGS: 893 17:17:03 -330.118974 0.0000 BFGS: 894 17:17:04 -330.118974 0.0000 BFGS: 895 17:17:04 -330.118974 0.0000 BFGS: 896 17:17:04 -330.118974 0.0000 BFGS: 897 17:17:04 -330.118974 0.0000 BFGS: 898 17:17:05 -330.118974 0.0000 BFGS: 899 17:17:05 -330.118974 0.0000 BFGS: 900 17:17:05 -330.118974 0.0000 BFGS: 901 17:17:06 -330.118974 0.0000 BFGS: 902 17:17:06 -330.118974 0.0000 BFGS: 903 17:17:06 -330.118974 0.0000 BFGS: 904 17:17:06 -330.118974 0.0000 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