element(s): ['O', 'V'] AFLOW prototype label: A5B3_mP32_13_ef4g_ab2g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0064', '0.51627958', '0.7085865', '109.159', '0.81265577', '0.70557822', '0.19948255', '0.14945839', '0.53396244', '0.31451321', '0.34063836', '0.9781915', '0.41926555', '0.15039028', '0.36311854', '0.077475508', '0.34093833', '0.13544581', '0.36764869', '0.0019002228', '0.59131418', '0.12931559', '0.49597406', '0.90836629'] 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', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0. 0.18734423 0.25 ] [0.5 0.70557822 0.25 ] [0.80051745 0.14945839 0.26655501] [0.68548679 0.34063836 0.70729529] [0.58073445 0.15039028 0.21761591] [0.92252449 0.34093833 0.78707868] [0. 0. 0. ] [0.5 0.5 0. ] [0.63235131 0.00190022 0.04103713] [0.87068441 0.49597406 0.96231812]] spacegroup = 13 cell = [[14.0347, 0, 0], [0, 5.1661, 0], [-5.2412143149223, 0, 4.7752952437576]] ========================================= Step Time Energy fmax BFGS: 0 13:22:10 -204.057563 5.6372 BFGS: 1 13:22:10 -205.816846 5.3655 BFGS: 2 13:22:11 -206.956951 4.5249 BFGS: 3 13:22:11 -208.295427 1.8121 BFGS: 4 13:22:11 -208.965716 3.6519 BFGS: 5 13:22:12 -209.785511 4.6718 BFGS: 6 13:22:12 -210.450944 3.4764 BFGS: 7 13:22:12 -211.464213 1.7879 BFGS: 8 13:22:12 -211.922483 1.6167 BFGS: 9 13:22:12 -212.173384 1.8950 BFGS: 10 13:22:13 -212.466679 1.7250 BFGS: 11 13:22:13 -212.725453 1.4372 BFGS: 12 13:22:13 -212.916268 1.4935 BFGS: 13 13:22:14 -213.060965 1.6189 BFGS: 14 13:22:14 -213.196550 1.6917 BFGS: 15 13:22:15 -213.329575 1.7323 BFGS: 16 13:22:15 -213.460033 1.7530 BFGS: 17 13:22:15 -213.588227 1.7604 BFGS: 18 13:22:16 -213.714222 1.7582 BFGS: 19 13:22:16 -213.838119 1.7484 BFGS: 20 13:22:16 -213.960353 1.7323 BFGS: 21 13:22:17 -214.079959 1.7116 BFGS: 22 13:22:17 -214.197831 1.6850 BFGS: 23 13:22:18 -214.313682 1.6537 BFGS: 24 13:22:18 -214.427357 1.6178 BFGS: 25 13:22:19 -214.539178 1.5775 BFGS: 26 13:22:19 -214.648664 1.5335 BFGS: 27 13:22:19 -214.756508 1.4849 BFGS: 28 13:22:20 -214.861730 1.4327 BFGS: 29 13:22:20 -214.965062 1.3769 BFGS: 30 13:22:21 -215.066226 1.3184 BFGS: 31 13:22:21 -215.165347 1.2576 BFGS: 32 13:22:21 -215.262392 1.1951 BFGS: 33 13:22:22 -215.357423 1.1317 BFGS: 34 13:22:22 -215.450469 1.0680 BFGS: 35 13:22:23 -215.541574 1.0049 BFGS: 36 13:22:23 -215.630769 0.9429 BFGS: 37 13:22:24 -215.718069 0.8826 BFGS: 38 13:22:24 -215.803477 0.8247 BFGS: 39 13:22:25 -215.886977 0.7693 BFGS: 40 13:22:25 -215.968539 0.7170 BFGS: 41 13:22:25 -216.047471 0.6965 BFGS: 42 13:22:26 -216.125803 0.6973 BFGS: 43 13:22:26 -216.201858 0.6999 BFGS: 44 13:22:26 -216.275502 0.7043 BFGS: 45 13:22:27 -216.347774 0.7142 BFGS: 46 13:22:27 -216.417570 0.7261 BFGS: 47 13:22:28 -216.484940 0.7405 BFGS: 48 13:22:28 -216.549881 0.7583 BFGS: 49 13:22:28 -216.612346 0.7811 BFGS: 50 13:22:29 -216.672060 0.8115 BFGS: 51 13:22:29 -216.729690 0.8513 BFGS: 52 13:22:30 -216.784647 0.8983 BFGS: 53 13:22:30 -216.836085 0.9490 BFGS: 54 13:22:30 -216.885621 0.9931 BFGS: 55 13:22:31 -216.933306 1.0256 BFGS: 56 13:22:31 -216.979461 1.0443 BFGS: 57 13:22:32 -217.024022 1.0505 BFGS: 58 13:22:32 -217.066926 1.0463 BFGS: 59 13:22:32 -217.108334 1.0358 BFGS: 60 13:22:32 -217.148402 1.0157 BFGS: 61 13:22:33 -217.186684 0.9885 BFGS: 62 13:22:33 -217.223388 0.9549 BFGS: 63 13:22:34 -217.258371 0.9151 BFGS: 64 13:22:34 -217.291668 0.8693 BFGS: 65 13:22:34 -217.323240 0.8178 BFGS: 66 13:22:35 -217.353049 0.7604 BFGS: 67 13:22:35 -217.380926 0.6974 BFGS: 68 13:22:36 -217.406761 0.6289 BFGS: 69 13:22:36 -217.430363 0.5553 BFGS: 70 13:22:36 -217.451525 0.4745 BFGS: 71 13:22:37 -217.469491 0.3945 BFGS: 72 13:22:37 -217.484490 0.3115 BFGS: 73 13:22:38 -217.497807 0.2417 BFGS: 74 13:22:38 -217.509814 0.3168 BFGS: 75 13:22:38 -217.520012 0.3514 BFGS: 76 13:22:39 -217.533461 0.3499 BFGS: 77 13:22:39 -217.546195 0.3352 BFGS: 78 13:22:40 -217.560944 0.2807 BFGS: 79 13:22:40 -217.579739 0.1957 BFGS: 80 13:22:41 -217.595946 0.1991 BFGS: 81 13:22:41 -217.610188 0.1911 BFGS: 82 13:22:42 -217.623132 0.1786 BFGS: 83 13:22:42 -217.634848 0.1648 BFGS: 84 13:22:42 -217.645380 0.1509 BFGS: 85 13:22:43 -217.654728 0.1373 BFGS: 86 13:22:43 -217.662884 0.1240 BFGS: 87 13:22:43 -217.669842 0.1111 BFGS: 88 13:22:44 -217.675594 0.0983 BFGS: 89 13:22:44 -217.680149 0.0890 BFGS: 90 13:22:44 -217.683536 0.0785 BFGS: 91 13:22:45 -217.685861 0.0780 BFGS: 92 13:22:45 -217.687220 0.0858 BFGS: 93 13:22:45 -217.688703 0.0834 BFGS: 94 13:22:46 -217.690459 0.0649 BFGS: 95 13:22:46 -217.691333 0.0439 BFGS: 96 13:22:46 -217.691715 0.0382 BFGS: 97 13:22:47 -217.691971 0.0437 BFGS: 98 13:22:47 -217.692218 0.0483 BFGS: 99 13:22:48 -217.692398 0.0494 BFGS: 100 13:22:48 -217.692552 0.0474 BFGS: 101 13:22:48 -217.692769 0.0423 BFGS: 102 13:22:49 -217.693163 0.0370 BFGS: 103 13:22:49 -217.693772 0.0468 BFGS: 104 13:22:50 -217.694488 0.0571 BFGS: 105 13:22:50 -217.695122 0.0546 BFGS: 106 13:22:50 -217.695628 0.0361 BFGS: 107 13:22:51 -217.696059 0.0319 BFGS: 108 13:22:51 -217.696414 0.0239 BFGS: 109 13:22:52 -217.696665 0.0318 BFGS: 110 13:22:52 -217.696860 0.0271 BFGS: 111 13:22:52 -217.697051 0.0205 BFGS: 112 13:22:53 -217.697229 0.0184 BFGS: 113 13:22:53 -217.697361 0.0186 BFGS: 114 13:22:54 -217.697463 0.0198 BFGS: 115 13:22:54 -217.697564 0.0164 BFGS: 116 13:22:54 -217.697659 0.0139 BFGS: 117 13:22:55 -217.697719 0.0115 BFGS: 118 13:22:55 -217.697745 0.0081 BFGS: 119 13:22:55 -217.697759 0.0055 BFGS: 120 13:22:55 -217.697770 0.0029 BFGS: 121 13:22:56 -217.697775 0.0024 BFGS: 122 13:22:57 -217.697776 0.0017 BFGS: 123 13:22:57 -217.697775 0.0012 BFGS: 124 13:22:57 -217.697775 0.0012 BFGS: 125 13:22:58 -217.697775 0.0011 BFGS: 126 13:22:58 -217.697776 0.0007 BFGS: 127 13:22:59 -217.697776 0.0005 BFGS: 128 13:22:59 -217.697777 0.0002 BFGS: 129 13:23:00 -217.697777 0.0001 BFGS: 130 13:23:00 -217.697777 0.0001 BFGS: 131 13:23:00 -217.697777 0.0000 BFGS: 132 13:23:01 -217.697777 0.0000 BFGS: 133 13:23:01 -217.697777 0.0000 BFGS: 134 13:23:01 -217.697777 0.0000 BFGS: 135 13:23:02 -217.697777 0.0000 BFGS: 136 13:23:02 -217.697777 0.0000 BFGS: 137 13:23:03 -217.697777 0.0000 BFGS: 138 13:23:03 -217.697777 0.0000 BFGS: 139 13:23:04 -217.697777 0.0000 BFGS: 140 13:23:04 -217.697777 0.0000 BFGS: 141 13:23:05 -217.697777 0.0000 BFGS: 142 13:23:05 -217.697777 0.0000 BFGS: 143 13:23:06 -217.697777 0.0000 BFGS: 144 13:23:06 -217.697777 0.0000 BFGS: 145 13:23:06 -217.697777 0.0000 BFGS: 146 13:23:07 -217.697777 0.0000 BFGS: 147 13:23:08 -217.697777 0.0000 BFGS: 148 13:23:08 -217.697777 0.0000 BFGS: 149 13:23:09 -217.697777 0.0000 BFGS: 150 13:23:09 -217.697777 0.0000 BFGS: 151 13:23:10 -217.697777 0.0000 BFGS: 152 13:23:10 -217.697777 0.0000 BFGS: 153 13:23:10 -217.697777 0.0000 BFGS: 154 13:23:11 -217.697777 0.0000 BFGS: 155 13:23:11 -217.697777 0.0000 BFGS: 156 13:23:12 -217.697777 0.0000 BFGS: 157 13:23:12 -217.697777 0.0000 BFGS: 158 13:23:13 -217.697777 0.0000 BFGS: 159 13:23:13 -217.697777 0.0000 BFGS: 160 13:23:14 -217.697777 0.0000 BFGS: 161 13:23:14 -217.697777 0.0000 BFGS: 162 13:23:15 -217.697777 0.0000 BFGS: 163 13:23:15 -217.697777 0.0000 BFGS: 164 13:23:16 -217.697777 0.0000 BFGS: 165 13:23:16 -217.697777 0.0000 BFGS: 166 13:23:17 -217.697777 0.0000 BFGS: 167 13:23:17 -217.697777 0.0000 BFGS: 168 13:23:18 -217.697777 0.0000 BFGS: 169 13:23:18 -217.697777 0.0000 BFGS: 170 13:23:19 -217.697777 0.0000 BFGS: 171 13:23:19 -217.697777 0.0000 BFGS: 172 13:23:20 -217.697777 0.0000 BFGS: 173 13:23:20 -217.697777 0.0000 BFGS: 174 13:23:21 -217.697777 0.0000 BFGS: 175 13:23:21 -217.697777 0.0000 BFGS: 176 13:23:22 -217.697777 0.0000 BFGS: 177 13:23:22 -217.697777 0.0000 BFGS: 178 13:23:23 -217.697777 0.0000 BFGS: 179 13:23:23 -217.697777 0.0000 BFGS: 180 13:23:24 -217.697777 0.0000 BFGS: 181 13:23:24 -217.697777 0.0000 BFGS: 182 13:23:24 -217.697777 0.0000 BFGS: 183 13:23:25 -217.697777 0.0000 BFGS: 184 13:23:25 -217.697777 0.0000 BFGS: 185 13:23:26 -217.697777 0.0000 BFGS: 186 13:23:26 -217.697777 0.0000 BFGS: 187 13:23:26 -217.697777 0.0000 BFGS: 188 13:23:27 -217.697777 0.0000 BFGS: 189 13:23:27 -217.697777 0.0000 BFGS: 190 13:23:28 -217.697777 0.0000 BFGS: 191 13:23:28 -217.697777 0.0000 BFGS: 192 13:23:29 -217.697777 0.0000 BFGS: 193 13:23:29 -217.697777 0.0000 BFGS: 194 13:23:29 -217.697777 0.0000 BFGS: 195 13:23:30 -217.697777 0.0000 BFGS: 196 13:23:30 -217.697777 0.0000 BFGS: 197 13:23:31 -217.697777 0.0000 BFGS: 198 13:23:31 -217.697777 0.0000 BFGS: 199 13:23:31 -217.697777 0.0000 BFGS: 200 13:23:32 -217.697777 0.0000 BFGS: 201 13:23:32 -217.697777 0.0000 BFGS: 202 13:23:33 -217.697777 0.0000 BFGS: 203 13:23:33 -217.697777 0.0000 BFGS: 204 13:23:34 -217.697777 0.0000 BFGS: 205 13:23:34 -217.697777 0.0000 BFGS: 206 13:23:34 -217.697777 0.0000 BFGS: 207 13:23:35 -217.697777 0.0000 BFGS: 208 13:23:35 -217.697777 0.0000 BFGS: 209 13:23:36 -217.697777 0.0000 BFGS: 210 13:23:36 -217.697777 0.0000 BFGS: 211 13:23:37 -217.697777 0.0000 BFGS: 212 13:23:37 -217.697777 0.0000 BFGS: 213 13:23:38 -217.697777 0.0000 BFGS: 214 13:23:38 -217.697777 0.0000 BFGS: 215 13:23:39 -217.697777 0.0000 BFGS: 216 13:23:40 -217.697777 0.0000 BFGS: 217 13:23:40 -217.697777 0.0000 BFGS: 218 13:23:41 -217.697777 0.0000 BFGS: 219 13:23:41 -217.697777 0.0000 BFGS: 220 13:23:42 -217.697777 0.0000 BFGS: 221 13:23:42 -217.697777 0.0000 BFGS: 222 13:23:43 -217.697777 0.0000 BFGS: 223 13:23:43 -217.697777 0.0000 BFGS: 224 13:23:44 -217.697777 0.0000 BFGS: 225 13:23:44 -217.697777 0.0000 BFGS: 226 13:23:44 -217.697777 0.0000 BFGS: 227 13:23:45 -217.697777 0.0000 BFGS: 228 13:23:45 -217.697777 0.0000 BFGS: 229 13:23:46 -217.697777 0.0000 BFGS: 230 13:23:46 -217.697777 0.0000 BFGS: 231 13:23:47 -217.697777 0.0000 BFGS: 232 13:23:47 -217.697777 0.0000 BFGS: 233 13:23:48 -217.697777 0.0000 BFGS: 234 13:23:48 -217.697777 0.0000 BFGS: 235 13:23:49 -217.697777 0.0000 BFGS: 236 13:23:49 -217.697777 0.0000 BFGS: 237 13:23:50 -217.697777 0.0000 BFGS: 238 13:23:50 -217.697777 0.0000 BFGS: 239 13:23:51 -217.697777 0.0000 BFGS: 240 13:23:51 -217.697777 0.0000 BFGS: 241 13:23:52 -217.697777 0.0000 BFGS: 242 13:23:52 -217.697777 0.0000 BFGS: 243 13:23:53 -217.697777 0.0000 BFGS: 244 13:23:53 -217.697777 0.0000 BFGS: 245 13:23:54 -217.697777 0.0000 BFGS: 246 13:23:54 -217.697777 0.0000 BFGS: 247 13:23:55 -217.697777 0.0000 BFGS: 248 13:23:55 -217.697777 0.0000 BFGS: 249 13:23:56 -217.697777 0.0000 BFGS: 250 13:23:56 -217.697777 0.0000 BFGS: 251 13:23:57 -217.697777 0.0000 BFGS: 252 13:23:57 -217.697777 0.0000 BFGS: 253 13:23:58 -217.697777 0.0000 BFGS: 254 13:23:58 -217.697777 0.0000 BFGS: 255 13:23:59 -217.697777 0.0000 BFGS: 256 13:23:59 -217.697777 0.0000 BFGS: 257 13:24:00 -217.697777 0.0000 BFGS: 258 13:24:00 -217.697777 0.0000 BFGS: 259 13:24:01 -217.697777 0.0000 BFGS: 260 13:24:01 -217.697777 0.0000 BFGS: 261 13:24:01 -217.697777 0.0000 BFGS: 262 13:24:02 -217.697777 0.0000 BFGS: 263 13:24:02 -217.697777 0.0000 BFGS: 264 13:24:03 -217.697777 0.0000 BFGS: 265 13:24:03 -217.697777 0.0000 BFGS: 266 13:24:04 -217.697777 0.0000 BFGS: 267 13:24:04 -217.697777 0.0000 BFGS: 268 13:24:05 -217.697777 0.0000 BFGS: 269 13:24:05 -217.697777 0.0000 BFGS: 270 13:24:06 -217.697777 0.0000 BFGS: 271 13:24:06 -217.697777 0.0000 BFGS: 272 13:24:06 -217.697777 0.0000 BFGS: 273 13:24:07 -217.697777 0.0000 BFGS: 274 13:24:07 -217.697777 0.0000 BFGS: 275 13:24:07 -217.697777 0.0000 BFGS: 276 13:24:08 -217.697777 0.0000 BFGS: 277 13:24:08 -217.697777 0.0000 BFGS: 278 13:24:09 -217.697777 0.0000 BFGS: 279 13:24:09 -217.697777 0.0000 BFGS: 280 13:24:09 -217.697777 0.0000 BFGS: 281 13:24:10 -217.697777 0.0000 BFGS: 282 13:24:10 -217.697777 0.0000 BFGS: 283 13:24:11 -217.697777 0.0000 BFGS: 284 13:24:11 -217.697777 0.0000 BFGS: 285 13:24:11 -217.697777 0.0000 BFGS: 286 13:24:12 -217.697777 0.0000 BFGS: 287 13:24:12 -217.697777 0.0000 BFGS: 288 13:24:13 -217.697777 0.0000 BFGS: 289 13:24:13 -217.697777 0.0000 BFGS: 290 13:24:13 -217.697777 0.0000 BFGS: 291 13:24:14 -217.697777 0.0000 BFGS: 292 13:24:14 -217.697777 0.0000 BFGS: 293 13:24:15 -217.697777 0.0000 BFGS: 294 13:24:15 -217.697777 0.0000 BFGS: 295 13:24:15 -217.697777 0.0000 BFGS: 296 13:24:16 -217.697777 0.0000 BFGS: 297 13:24:16 -217.697777 0.0000 BFGS: 298 13:24:17 -217.697777 0.0000 BFGS: 299 13:24:17 -217.697777 0.0000 BFGS: 300 13:24:17 -217.697777 0.0000 BFGS: 301 13:24:18 -217.697777 0.0000 BFGS: 302 13:24:18 -217.697777 0.0000 BFGS: 303 13:24:19 -217.697777 0.0000 BFGS: 304 13:24:19 -217.697777 0.0000 BFGS: 305 13:24:19 -217.697777 0.0000 BFGS: 306 13:24:20 -217.697777 0.0000 BFGS: 307 13:24:20 -217.697777 0.0000 BFGS: 308 13:24:20 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0.0000 BFGS: 335 13:24:28 -217.697777 0.0000 BFGS: 336 13:24:28 -217.697777 0.0000 BFGS: 337 13:24:29 -217.697777 0.0000 BFGS: 338 13:24:29 -217.697777 0.0000 BFGS: 339 13:24:29 -217.697777 0.0000 BFGS: 340 13:24:30 -217.697777 0.0000 BFGS: 341 13:24:30 -217.697777 0.0000 BFGS: 342 13:24:31 -217.697777 0.0000 BFGS: 343 13:24:31 -217.697777 0.0000 BFGS: 344 13:24:32 -217.697777 0.0000 BFGS: 345 13:24:32 -217.697777 0.0000 BFGS: 346 13:24:33 -217.697777 0.0000 BFGS: 347 13:24:33 -217.697777 0.0000 BFGS: 348 13:24:34 -217.697777 0.0000 BFGS: 349 13:24:34 -217.697777 0.0000 BFGS: 350 13:24:34 -217.697777 0.0000 BFGS: 351 13:24:35 -217.697777 0.0000 BFGS: 352 13:24:35 -217.697777 0.0000 BFGS: 353 13:24:35 -217.697777 0.0000 BFGS: 354 13:24:36 -217.697777 0.0000 BFGS: 355 13:24:36 -217.697777 0.0000 BFGS: 356 13:24:36 -217.697777 0.0000 BFGS: 357 13:24:37 -217.697777 0.0000 BFGS: 358 13:24:37 -217.697777 0.0000 BFGS: 359 13:24:37 -217.697777 0.0000 BFGS: 360 13:24:38 -217.697777 0.0000 BFGS: 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14:18:34 -217.697777 0.0000 BFGS: 9741 14:18:34 -217.697777 0.0000 BFGS: 9742 14:18:34 -217.697777 0.0000 BFGS: 9743 14:18:34 -217.697777 0.0000 BFGS: 9744 14:18:34 -217.697777 0.0000 BFGS: 9745 14:18:35 -217.697777 0.0000 BFGS: 9746 14:18:35 -217.697777 0.0000 BFGS: 9747 14:18:35 -217.697777 0.0000 BFGS: 9748 14:18:35 -217.697777 0.0000 BFGS: 9749 14:18:35 -217.697777 0.0000 BFGS: 9750 14:18:36 -217.697777 0.0000 BFGS: 9751 14:18:36 -217.697777 0.0000 BFGS: 9752 14:18:36 -217.697777 0.0000 BFGS: 9753 14:18:36 -217.697777 0.0000 BFGS: 9754 14:18:36 -217.697777 0.0000 BFGS: 9755 14:18:36 -217.697777 0.0000 BFGS: 9756 14:18:36 -217.697777 0.0000 BFGS: 9757 14:18:37 -217.697777 0.0000 BFGS: 9758 14:18:37 -217.697777 0.0000 BFGS: 9759 14:18:37 -217.697777 0.0000 BFGS: 9760 14:18:37 -217.697777 0.0000 BFGS: 9761 14:18:37 -217.697777 0.0000 BFGS: 9762 14:18:38 -217.697777 0.0000 BFGS: 9763 14:18:38 -217.697777 0.0000 BFGS: 9764 14:18:38 -217.697777 0.0000 BFGS: 9765 14:18:38 -217.697777 0.0000 BFGS: 9766 14:18:38 -217.697777 0.0000 BFGS: 9767 14:18:38 -217.697777 0.0000 BFGS: 9768 14:18:38 -217.697777 0.0000 BFGS: 9769 14:18:38 -217.697777 0.0000 BFGS: 9770 14:18:38 -217.697777 0.0000 BFGS: 9771 14:18:39 -217.697777 0.0000 BFGS: 9772 14:18:39 -217.697777 0.0000 BFGS: 9773 14:18:39 -217.697777 0.0000 BFGS: 9774 14:18:39 -217.697777 0.0000 BFGS: 9775 14:18:39 -217.697777 0.0000 BFGS: 9776 14:18:39 -217.697777 0.0000 BFGS: 9777 14:18:39 -217.697777 0.0000 BFGS: 9778 14:18:39 -217.697777 0.0000 BFGS: 9779 14:18:39 -217.697777 0.0000 BFGS: 9780 14:18:39 -217.697777 0.0000 BFGS: 9781 14:18:39 -217.697777 0.0000 BFGS: 9782 14:18:40 -217.697777 0.0000 BFGS: 9783 14:18:40 -217.697777 0.0000 BFGS: 9784 14:18:40 -217.697777 0.0000 BFGS: 9785 14:18:40 -217.697777 0.0000 BFGS: 9786 14:18:40 -217.697777 0.0000 BFGS: 9787 14:18:40 -217.697777 0.0000 BFGS: 9788 14:18:40 -217.697777 0.0000 BFGS: 9789 14:18:40 -217.697777 0.0000 BFGS: 9790 14:18:40 -217.697777 0.0000 BFGS: 9791 14:18:40 -217.697777 0.0000 BFGS: 9792 14:18:41 -217.697777 0.0000 BFGS: 9793 14:18:41 -217.697777 0.0000 BFGS: 9794 14:18:41 -217.697777 0.0000 BFGS: 9795 14:18:41 -217.697777 0.0000 BFGS: 9796 14:18:41 -217.697777 0.0000 BFGS: 9797 14:18:41 -217.697777 0.0000 BFGS: 9798 14:18:41 -217.697777 0.0000 BFGS: 9799 14:18:41 -217.697777 0.0000 BFGS: 9800 14:18:41 -217.697777 0.0000 BFGS: 9801 14:18:42 -217.697777 0.0000 BFGS: 9802 14:18:42 -217.697777 0.0000 BFGS: 9803 14:18:42 -217.697777 0.0000 BFGS: 9804 14:18:42 -217.697777 0.0000 BFGS: 9805 14:18:42 -217.697777 0.0000 BFGS: 9806 14:18:42 -217.697777 0.0000 BFGS: 9807 14:18:42 -217.697777 0.0000 BFGS: 9808 14:18:42 -217.697777 0.0000 BFGS: 9809 14:18:42 -217.697777 0.0000 BFGS: 9810 14:18:42 -217.697777 0.0000 BFGS: 9811 14:18:42 -217.697777 0.0000 BFGS: 9812 14:18:43 -217.697777 0.0000 BFGS: 9813 14:18:43 -217.697777 0.0000 BFGS: 9814 14:18:43 -217.697777 0.0000 BFGS: 9815 14:18:43 -217.697777 0.0000 BFGS: 9816 14:18:43 -217.697777 0.0000 BFGS: 9817 14:18:43 -217.697777 0.0000 BFGS: 9818 14:18:43 -217.697777 0.0000 BFGS: 9819 14:18:43 -217.697777 0.0000 BFGS: 9820 14:18:44 -217.697777 0.0000 BFGS: 9821 14:18:44 -217.697777 0.0000 BFGS: 9822 14:18:44 -217.697777 0.0000 BFGS: 9823 14:18:44 -217.697777 0.0000 BFGS: 9824 14:18:44 -217.697777 0.0000 BFGS: 9825 14:18:44 -217.697777 0.0000 BFGS: 9826 14:18:44 -217.697777 0.0000 BFGS: 9827 14:18:44 -217.697777 0.0000 BFGS: 9828 14:18:45 -217.697777 0.0000 BFGS: 9829 14:18:45 -217.697777 0.0000 BFGS: 9830 14:18:45 -217.697777 0.0000 BFGS: 9831 14:18:45 -217.697777 0.0000 BFGS: 9832 14:18:45 -217.697777 0.0000 BFGS: 9833 14:18:45 -217.697777 0.0000 BFGS: 9834 14:18:45 -217.697777 0.0000 BFGS: 9835 14:18:45 -217.697777 0.0000 BFGS: 9836 14:18:46 -217.697777 0.0000 BFGS: 9837 14:18:46 -217.697777 0.0000 BFGS: 9838 14:18:46 -217.697777 0.0000 BFGS: 9839 14:18:46 -217.697777 0.0000 BFGS: 9840 14:18:46 -217.697777 0.0000 BFGS: 9841 14:18:46 -217.697777 0.0000 BFGS: 9842 14:18:46 -217.697777 0.0000 BFGS: 9843 14:18:46 -217.697777 0.0000 BFGS: 9844 14:18:46 -217.697777 0.0000 BFGS: 9845 14:18:46 -217.697777 0.0000 BFGS: 9846 14:18:46 -217.697777 0.0000 BFGS: 9847 14:18:47 -217.697777 0.0000 BFGS: 9848 14:18:47 -217.697777 0.0000 BFGS: 9849 14:18:47 -217.697777 0.0000 BFGS: 9850 14:18:47 -217.697777 0.0000 BFGS: 9851 14:18:47 -217.697777 0.0000 BFGS: 9852 14:18:47 -217.697777 0.0000 BFGS: 9853 14:18:47 -217.697777 0.0000 BFGS: 9854 14:18:48 -217.697777 0.0000 BFGS: 9855 14:18:48 -217.697777 0.0000 BFGS: 9856 14:18:48 -217.697777 0.0000 BFGS: 9857 14:18:48 -217.697777 0.0000 BFGS: 9858 14:18:48 -217.697777 0.0000 BFGS: 9859 14:18:48 -217.697777 0.0000 BFGS: 9860 14:18:48 -217.697777 0.0000 BFGS: 9861 14:18:49 -217.697777 0.0000 BFGS: 9862 14:18:49 -217.697777 0.0000 BFGS: 9863 14:18:49 -217.697777 0.0000 BFGS: 9864 14:18:49 -217.697777 0.0000 BFGS: 9865 14:18:49 -217.697777 0.0000 BFGS: 9866 14:18:49 -217.697777 0.0000 BFGS: 9867 14:18:50 -217.697777 0.0000 BFGS: 9868 14:18:50 -217.697777 0.0000 BFGS: 9869 14:18:50 -217.697777 0.0000 BFGS: 9870 14:18:50 -217.697777 0.0000 BFGS: 9871 14:18:50 -217.697777 0.0000 BFGS: 9872 14:18:50 -217.697777 0.0000 BFGS: 9873 14:18:50 -217.697777 0.0000 BFGS: 9874 14:18:51 -217.697777 0.0000 BFGS: 9875 14:18:51 -217.697777 0.0000 BFGS: 9876 14:18:51 -217.697777 0.0000 BFGS: 9877 14:18:51 -217.697777 0.0000 BFGS: 9878 14:18:51 -217.697777 0.0000 BFGS: 9879 14:18:52 -217.697777 0.0000 BFGS: 9880 14:18:52 -217.697777 0.0000 BFGS: 9881 14:18:52 -217.697777 0.0000 BFGS: 9882 14:18:52 -217.697777 0.0000 BFGS: 9883 14:18:52 -217.697777 0.0000 BFGS: 9884 14:18:52 -217.697777 0.0000 BFGS: 9885 14:18:53 -217.697777 0.0000 BFGS: 9886 14:18:53 -217.697777 0.0000 BFGS: 9887 14:18:53 -217.697777 0.0000 BFGS: 9888 14:18:53 -217.697777 0.0000 BFGS: 9889 14:18:53 -217.697777 0.0000 BFGS: 9890 14:18:53 -217.697777 0.0000 BFGS: 9891 14:18:53 -217.697777 0.0000 BFGS: 9892 14:18:53 -217.697777 0.0000 BFGS: 9893 14:18:53 -217.697777 0.0000 BFGS: 9894 14:18:54 -217.697777 0.0000 BFGS: 9895 14:18:54 -217.697777 0.0000 BFGS: 9896 14:18:54 -217.697777 0.0000 BFGS: 9897 14:18:54 -217.697777 0.0000 BFGS: 9898 14:18:54 -217.697777 0.0000 BFGS: 9899 14:18:55 -217.697777 0.0000 BFGS: 9900 14:18:55 -217.697777 0.0000 BFGS: 9901 14:18:55 -217.697777 0.0000 BFGS: 9902 14:18:55 -217.697777 0.0000 BFGS: 9903 14:18:55 -217.697777 0.0000 BFGS: 9904 14:18:55 -217.697777 0.0000 BFGS: 9905 14:18:56 -217.697777 0.0000 BFGS: 9906 14:18:56 -217.697777 0.0000 BFGS: 9907 14:18:56 -217.697777 0.0000 BFGS: 9908 14:18:56 -217.697777 0.0000 BFGS: 9909 14:18:56 -217.697777 0.0000 BFGS: 9910 14:18:56 -217.697777 0.0000 BFGS: 9911 14:18:57 -217.697777 0.0000 BFGS: 9912 14:18:57 -217.697777 0.0000 BFGS: 9913 14:18:57 -217.697777 0.0000 BFGS: 9914 14:18:57 -217.697777 0.0000 BFGS: 9915 14:18:57 -217.697777 0.0000 BFGS: 9916 14:18:58 -217.697777 0.0000 BFGS: 9917 14:18:58 -217.697777 0.0000 BFGS: 9918 14:18:58 -217.697777 0.0000 BFGS: 9919 14:18:58 -217.697777 0.0000 BFGS: 9920 14:18:58 -217.697777 0.0000 BFGS: 9921 14:18:59 -217.697777 0.0000 BFGS: 9922 14:18:59 -217.697777 0.0000 BFGS: 9923 14:18:59 -217.697777 0.0000 BFGS: 9924 14:18:59 -217.697777 0.0000 BFGS: 9925 14:18:59 -217.697777 0.0000 BFGS: 9926 14:18:59 -217.697777 0.0000 BFGS: 9927 14:18:59 -217.697777 0.0000 BFGS: 9928 14:18:59 -217.697777 0.0000 BFGS: 9929 14:19:00 -217.697777 0.0000 BFGS: 9930 14:19:00 -217.697777 0.0000 BFGS: 9931 14:19:00 -217.697777 0.0000 BFGS: 9932 14:19:00 -217.697777 0.0000 BFGS: 9933 14:19:00 -217.697777 0.0000 BFGS: 9934 14:19:00 -217.697777 0.0000 BFGS: 9935 14:19:01 -217.697777 0.0000 BFGS: 9936 14:19:01 -217.697777 0.0000 BFGS: 9937 14:19:01 -217.697777 0.0000 BFGS: 9938 14:19:01 -217.697777 0.0000 BFGS: 9939 14:19:01 -217.697777 0.0000 BFGS: 9940 14:19:01 -217.697777 0.0000 BFGS: 9941 14:19:01 -217.697777 0.0000 BFGS: 9942 14:19:02 -217.697777 0.0000 BFGS: 9943 14:19:02 -217.697777 0.0000 BFGS: 9944 14:19:02 -217.697777 0.0000 BFGS: 9945 14:19:02 -217.697777 0.0000 BFGS: 9946 14:19:02 -217.697777 0.0000 BFGS: 9947 14:19:02 -217.697777 0.0000 BFGS: 9948 14:19:02 -217.697777 0.0000 BFGS: 9949 14:19:02 -217.697777 0.0000 BFGS: 9950 14:19:02 -217.697777 0.0000 BFGS: 9951 14:19:02 -217.697777 0.0000 BFGS: 9952 14:19:02 -217.697777 0.0000 BFGS: 9953 14:19:02 -217.697777 0.0000 BFGS: 9954 14:19:02 -217.697777 0.0000 BFGS: 9955 14:19:02 -217.697777 0.0000 BFGS: 9956 14:19:03 -217.697777 0.0000 BFGS: 9957 14:19:03 -217.697777 0.0000 BFGS: 9958 14:19:03 -217.697777 0.0000 BFGS: 9959 14:19:03 -217.697777 0.0000 BFGS: 9960 14:19:03 -217.697777 0.0000 BFGS: 9961 14:19:03 -217.697777 0.0000 BFGS: 9962 14:19:03 -217.697777 0.0000 BFGS: 9963 14:19:03 -217.697777 0.0000 BFGS: 9964 14:19:03 -217.697777 0.0000 BFGS: 9965 14:19:03 -217.697777 0.0000 BFGS: 9966 14:19:03 -217.697777 0.0000 BFGS: 9967 14:19:03 -217.697777 0.0000 BFGS: 9968 14:19:03 -217.697777 0.0000 BFGS: 9969 14:19:03 -217.697777 0.0000 BFGS: 9970 14:19:03 -217.697777 0.0000 BFGS: 9971 14:19:03 -217.697777 0.0000 BFGS: 9972 14:19:04 -217.697777 0.0000 BFGS: 9973 14:19:04 -217.697777 0.0000 BFGS: 9974 14:19:04 -217.697777 0.0000 BFGS: 9975 14:19:04 -217.697777 0.0000 BFGS: 9976 14:19:04 -217.697777 0.0000 BFGS: 9977 14:19:04 -217.697777 0.0000 BFGS: 9978 14:19:04 -217.697777 0.0000 BFGS: 9979 14:19:04 -217.697777 0.0000 BFGS: 9980 14:19:04 -217.697777 0.0000 BFGS: 9981 14:19:04 -217.697777 0.0000 BFGS: 9982 14:19:04 -217.697777 0.0000 BFGS: 9983 14:19:04 -217.697777 0.0000 BFGS: 9984 14:19:04 -217.697777 0.0000 BFGS: 9985 14:19:05 -217.697777 0.0000 BFGS: 9986 14:19:05 -217.697777 0.0000 BFGS: 9987 14:19:05 -217.697777 0.0000 BFGS: 9988 14:19:05 -217.697777 0.0000 BFGS: 9989 14:19:05 -217.697777 0.0000 BFGS: 9990 14:19:05 -217.697777 0.0000 BFGS: 9991 14:19:05 -217.697777 0.0000 BFGS: 9992 14:19:05 -217.697777 0.0000 BFGS: 9993 14:19:05 -217.697777 0.0000 BFGS: 9994 14:19:05 -217.697777 0.0000 BFGS: 9995 14:19:05 -217.697777 0.0000 BFGS: 9996 14:19:05 -217.697777 0.0000 BFGS: 9997 14:19:05 -217.697777 0.0000 BFGS: 9998 14:19:05 -217.697777 0.0000 BFGS: 9999 14:19:05 -217.697777 0.0000 BFGS: 10000 14:19:05 -217.697777 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.315410901883966e-07 eV/Angstrom Maximum stress component: 1.3838777058604542e-09 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.00000000e+00 1.85940582e-01 2.50000000e-01] [1.00000000e+00 8.14059418e-01 7.50000000e-01] [5.00000000e-01 6.85940582e-01 2.50000000e-01] [5.00000000e-01 3.14059418e-01 7.50000000e-01] [8.27650785e-01 1.50575503e-01 3.05318064e-01] [1.72349215e-01 1.50575503e-01 1.94681936e-01] [1.72349215e-01 8.49424497e-01 6.94681936e-01] [8.27650785e-01 8.49424497e-01 8.05318064e-01] [6.72349224e-01 3.49424490e-01 6.94681955e-01] [3.27650776e-01 3.49424490e-01 8.05318045e-01] [3.27650776e-01 6.50575510e-01 3.05318045e-01] [6.72349224e-01 6.50575510e-01 1.94681955e-01] [6.03533652e-01 1.45905007e-01 2.07876586e-01] [3.96466348e-01 1.45905007e-01 2.92123414e-01] [3.96466348e-01 8.54094993e-01 7.92123414e-01] [6.03533652e-01 8.54094993e-01 7.07876586e-01] [8.96466358e-01 3.54094996e-01 7.92123429e-01] [1.03533642e-01 3.54094996e-01 7.07876571e-01] [1.03533642e-01 6.45905004e-01 2.07876571e-01] [8.96466358e-01 6.45905004e-01 2.92123429e-01] [3.47295198e-17 2.14905446e-17 9.29972258e-17] [1.00000000e+00 2.14905446e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.61350600e-01 9.84567690e-01 4.67108161e-02] [3.38649400e-01 9.84567690e-01 4.53289184e-01] [3.38649400e-01 1.54323103e-02 9.53289184e-01] [6.61350600e-01 1.54323103e-02 5.46710816e-01] [8.38649401e-01 5.15432313e-01 9.53289187e-01] [1.61350599e-01 5.15432313e-01 5.46710813e-01] [1.61350599e-01 4.84567687e-01 4.67108129e-02] [8.38649401e-01 4.84567687e-01 4.53289187e-01]] cellpar = Cell([[14.921857379612783, -5.666271056666941e-19, 1.2088252488544828], [9.724511262703888e-19, 5.050894025418704, -8.530940521760717e-18], [-5.184378674177215, -7.650117304952402e-18, 4.1119656070705295]]) forces = [[-7.30562859e-28 -3.79453062e-09 6.40894758e-27] [ 7.30562859e-28 3.79453062e-09 -6.40894758e-27] [ 6.59298701e-29 3.42438584e-10 -5.78377448e-28] [-6.59298701e-29 -3.42438584e-10 5.78377448e-28] [-4.28893847e-07 1.33066365e-08 -5.42420669e-07] [ 4.28893847e-07 1.33066365e-08 5.42420669e-07] [ 4.28893847e-07 -1.33066365e-08 5.42420669e-07] [-4.28893847e-07 -1.33066365e-08 -5.42420669e-07] [-4.40754745e-07 1.35396889e-08 -5.57581262e-07] [ 4.40754745e-07 1.35396889e-08 5.57581262e-07] [ 4.40754745e-07 -1.35396889e-08 5.57581262e-07] [-4.40754745e-07 -1.35396889e-08 -5.57581262e-07] [-2.84504082e-07 4.30063221e-08 -3.82802866e-07] [ 2.84504082e-07 4.30063221e-08 3.82802866e-07] [ 2.84504082e-07 -4.30063221e-08 3.82802866e-07] [-2.84504082e-07 -4.30063221e-08 -3.82802866e-07] [-2.84570169e-07 3.50050036e-08 -3.50849274e-07] [ 2.84570169e-07 3.50050036e-08 3.50849274e-07] [ 2.84570169e-07 -3.50050036e-08 3.50849274e-07] [-2.84570169e-07 -3.50050036e-08 -3.50849274e-07] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.67811783e-07 1.20308212e-08 7.27922827e-07] [-5.67811783e-07 1.20308212e-08 -7.27922827e-07] [-5.67811783e-07 -1.20308212e-08 -7.27922827e-07] [ 5.67811783e-07 -1.20308212e-08 7.27922827e-07] [ 5.72303040e-07 -1.83580029e-08 7.31541090e-07] [-5.72303040e-07 -1.83580029e-08 -7.31541090e-07] [-5.72303040e-07 1.83580029e-08 -7.31541090e-07] [ 5.72303040e-07 1.83580029e-08 7.31541090e-07]] stress = [ 1.15276963e-09 1.26143782e-09 1.38387771e-09 2.07818548e-28 -1.04419584e-09 -1.90358588e-28] energy per atom = -6.7361295338686045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_mP32_13_ef4g_ab2g, while relaxed is A5B3_mC32_15_e2f_af. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.