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 07:06:06 -204.057563 5.637208 BFGS: 1 07:06:07 -205.816846 5.365541 BFGS: 2 07:06:07 -206.956951 4.524926 BFGS: 3 07:06:08 -208.295427 1.812126 BFGS: 4 07:06:09 -208.965716 3.651863 BFGS: 5 07:06:09 -209.785511 4.671794 BFGS: 6 07:06:10 -210.450944 3.476402 BFGS: 7 07:06:10 -211.464213 1.787856 BFGS: 8 07:06:11 -211.922483 1.616746 BFGS: 9 07:06:11 -212.173384 1.894998 BFGS: 10 07:06:12 -212.466678 1.724967 BFGS: 11 07:06:12 -212.725453 1.437207 BFGS: 12 07:06:13 -212.916267 1.493522 BFGS: 13 07:06:14 -213.060964 1.618947 BFGS: 14 07:06:14 -213.196550 1.691664 BFGS: 15 07:06:15 -213.329574 1.732330 BFGS: 16 07:06:15 -213.460032 1.752998 BFGS: 17 07:06:16 -213.588227 1.760433 BFGS: 18 07:06:17 -213.714222 1.758238 BFGS: 19 07:06:18 -213.838119 1.748385 BFGS: 20 07:06:18 -213.960353 1.732277 BFGS: 21 07:06:19 -214.079958 1.711582 BFGS: 22 07:06:20 -214.197830 1.684977 BFGS: 23 07:06:20 -214.313682 1.653654 BFGS: 24 07:06:21 -214.427357 1.617819 BFGS: 25 07:06:22 -214.539178 1.577511 BFGS: 26 07:06:22 -214.648664 1.533498 BFGS: 27 07:06:23 -214.756508 1.484912 BFGS: 28 07:06:23 -214.861730 1.432706 BFGS: 29 07:06:24 -214.965062 1.376906 BFGS: 30 07:06:25 -215.066226 1.318395 BFGS: 31 07:06:26 -215.165347 1.257553 BFGS: 32 07:06:26 -215.262393 1.195088 BFGS: 33 07:06:27 -215.357423 1.131674 BFGS: 34 07:06:28 -215.450469 1.068036 BFGS: 35 07:06:29 -215.541575 1.004884 BFGS: 36 07:06:29 -215.630769 0.942884 BFGS: 37 07:06:30 -215.718070 0.882637 BFGS: 38 07:06:31 -215.803477 0.824653 BFGS: 39 07:06:32 -215.886977 0.769348 BFGS: 40 07:06:32 -215.968539 0.717037 BFGS: 41 07:06:33 -216.047471 0.696487 BFGS: 42 07:06:33 -216.125803 0.697321 BFGS: 43 07:06:34 -216.201858 0.699850 BFGS: 44 07:06:35 -216.275502 0.704341 BFGS: 45 07:06:36 -216.347774 0.714246 BFGS: 46 07:06:36 -216.417570 0.726114 BFGS: 47 07:06:37 -216.484940 0.740469 BFGS: 48 07:06:38 -216.549881 0.758292 BFGS: 49 07:06:38 -216.612346 0.781091 BFGS: 50 07:06:39 -216.672060 0.811543 BFGS: 51 07:06:39 -216.729690 0.851331 BFGS: 52 07:06:40 -216.784647 0.898328 BFGS: 53 07:06:41 -216.836085 0.948954 BFGS: 54 07:06:42 -216.885620 0.993141 BFGS: 55 07:06:43 -216.933306 1.025584 BFGS: 56 07:06:44 -216.979460 1.044294 BFGS: 57 07:06:45 -217.024022 1.050469 BFGS: 58 07:06:46 -217.066926 1.046324 BFGS: 59 07:06:47 -217.108334 1.035845 BFGS: 60 07:06:48 -217.148402 1.015663 BFGS: 61 07:06:49 -217.186684 0.988528 BFGS: 62 07:06:49 -217.223388 0.954876 BFGS: 63 07:06:50 -217.258371 0.915111 BFGS: 64 07:06:51 -217.291668 0.869331 BFGS: 65 07:06:52 -217.323240 0.817757 BFGS: 66 07:06:52 -217.353049 0.760357 BFGS: 67 07:06:53 -217.380926 0.697393 BFGS: 68 07:06:53 -217.406761 0.628856 BFGS: 69 07:06:54 -217.430363 0.555264 BFGS: 70 07:06:55 -217.451525 0.474521 BFGS: 71 07:06:56 -217.469491 0.394463 BFGS: 72 07:06:57 -217.484490 0.311462 BFGS: 73 07:06:59 -217.497807 0.241705 BFGS: 74 07:06:59 -217.509814 0.316820 BFGS: 75 07:07:00 -217.520012 0.351417 BFGS: 76 07:07:01 -217.533461 0.349899 BFGS: 77 07:07:02 -217.546195 0.335245 BFGS: 78 07:07:03 -217.560944 0.280680 BFGS: 79 07:07:04 -217.579739 0.195685 BFGS: 80 07:07:05 -217.595946 0.199145 BFGS: 81 07:07:06 -217.610188 0.191102 BFGS: 82 07:07:07 -217.623132 0.178573 BFGS: 83 07:07:08 -217.634848 0.164787 BFGS: 84 07:07:09 -217.645380 0.150878 BFGS: 85 07:07:10 -217.654728 0.137278 BFGS: 86 07:07:11 -217.662884 0.124046 BFGS: 87 07:07:12 -217.669842 0.111104 BFGS: 88 07:07:13 -217.675594 0.098297 BFGS: 89 07:07:14 -217.680149 0.089012 BFGS: 90 07:07:15 -217.683536 0.078515 BFGS: 91 07:07:16 -217.685861 0.077991 BFGS: 92 07:07:17 -217.687220 0.085825 BFGS: 93 07:07:18 -217.688703 0.083400 BFGS: 94 07:07:18 -217.690459 0.064919 BFGS: 95 07:07:19 -217.691333 0.043856 BFGS: 96 07:07:19 -217.691715 0.038171 BFGS: 97 07:07:20 -217.691971 0.043720 BFGS: 98 07:07:20 -217.692218 0.048257 BFGS: 99 07:07:21 -217.692398 0.049399 BFGS: 100 07:07:22 -217.692552 0.047366 BFGS: 101 07:07:22 -217.692769 0.042302 BFGS: 102 07:07:23 -217.693163 0.036985 BFGS: 103 07:07:24 -217.693772 0.046784 BFGS: 104 07:07:25 -217.694488 0.057105 BFGS: 105 07:07:25 -217.695122 0.054588 BFGS: 106 07:07:26 -217.695628 0.036066 BFGS: 107 07:07:27 -217.696059 0.031941 BFGS: 108 07:07:28 -217.696414 0.023862 BFGS: 109 07:07:30 -217.696665 0.031768 BFGS: 110 07:07:31 -217.696860 0.027121 BFGS: 111 07:07:32 -217.697051 0.020534 BFGS: 112 07:07:33 -217.697229 0.018450 BFGS: 113 07:07:34 -217.697361 0.018592 BFGS: 114 07:07:35 -217.697463 0.019783 BFGS: 115 07:07:36 -217.697564 0.016381 BFGS: 116 07:07:37 -217.697659 0.013907 BFGS: 117 07:07:38 -217.697719 0.011542 BFGS: 118 07:07:40 -217.697745 0.008106 BFGS: 119 07:07:40 -217.697759 0.005504 BFGS: 120 07:07:41 -217.697770 0.002864 BFGS: 121 07:07:42 -217.697775 0.002430 BFGS: 122 07:07:43 -217.697776 0.001749 BFGS: 123 07:07:44 -217.697775 0.001238 BFGS: 124 07:07:44 -217.697775 0.001230 BFGS: 125 07:07:45 -217.697775 0.001072 BFGS: 126 07:07:46 -217.697776 0.000666 BFGS: 127 07:07:46 -217.697776 0.000489 BFGS: 128 07:07:48 -217.697777 0.000238 BFGS: 129 07:07:48 -217.697777 0.000116 BFGS: 130 07:07:49 -217.697777 0.000062 BFGS: 131 07:07:49 -217.697777 0.000036 BFGS: 132 07:07:50 -217.697777 0.000025 BFGS: 133 07:07:51 -217.697777 0.000020 BFGS: 134 07:07:51 -217.697777 0.000012 BFGS: 135 07:07:52 -217.697777 0.000007 BFGS: 136 07:07:53 -217.697777 0.000004 BFGS: 137 07:07:54 -217.697777 0.000003 BFGS: 138 07:07:55 -217.697777 0.000002 BFGS: 139 07:07:56 -217.697777 0.000001 BFGS: 140 07:07:57 -217.697777 0.000001 BFGS: 141 07:07:58 -217.697777 0.000001 BFGS: 142 07:07:58 -217.697777 0.000000 BFGS: 143 07:07:59 -217.697777 0.000000 BFGS: 144 07:07:59 -217.697777 0.000022 BFGS: 145 07:08:00 -217.697777 0.000027 BFGS: 146 07:08:01 -217.697777 0.000011 BFGS: 147 07:08:02 -217.697777 0.000009 BFGS: 148 07:08:03 -217.697777 0.000005 BFGS: 149 07:08:04 -217.697777 0.000003 BFGS: 150 07:08:05 -217.697777 0.000002 BFGS: 151 07:08:06 -217.697777 0.000001 BFGS: 152 07:08:07 -217.697777 0.000018 BFGS: 153 07:08:08 -217.697777 0.000008 BFGS: 154 07:08:09 -217.697777 0.000006 BFGS: 155 07:08:10 -217.697777 0.000004 BFGS: 156 07:08:11 -217.697777 0.000003 BFGS: 157 07:08:12 -217.697777 0.000002 BFGS: 158 07:08:13 -217.697777 0.000002 BFGS: 159 07:08:14 -217.697777 0.000001 BFGS: 160 07:08:14 -217.697777 0.000001 BFGS: 161 07:08:15 -217.697777 0.000013 BFGS: 162 07:08:16 -217.697777 0.000004 BFGS: 163 07:08:17 -217.697777 0.000003 BFGS: 164 07:08:17 -217.697777 0.000003 BFGS: 165 07:08:18 -217.697777 0.000002 BFGS: 166 07:08:19 -217.697777 0.000002 BFGS: 167 07:08:20 -217.697777 0.000001 BFGS: 168 07:08:20 -217.697777 0.000001 BFGS: 169 07:08:21 -217.697777 0.000001 BFGS: 170 07:08:22 -217.697777 0.000021 BFGS: 171 07:08:23 -217.697777 0.000005 BFGS: 172 07:08:24 -217.697777 0.000004 BFGS: 173 07:08:25 -217.697777 0.000003 BFGS: 174 07:08:26 -217.697777 0.000003 BFGS: 175 07:08:27 -217.697777 0.000002 BFGS: 176 07:08:27 -217.697777 0.000002 BFGS: 177 07:08:28 -217.697777 0.000002 BFGS: 178 07:08:28 -217.697777 0.000001 BFGS: 179 07:08:29 -217.697777 0.000001 BFGS: 180 07:08:30 -217.697777 0.000001 BFGS: 181 07:08:30 -217.697777 0.000001 BFGS: 182 07:08:31 -217.697777 0.000001 BFGS: 183 07:08:32 -217.697777 0.000021 BFGS: 184 07:08:32 -217.697777 0.000004 BFGS: 185 07:08:33 -217.697777 0.000003 BFGS: 186 07:08:35 -217.697777 0.000003 BFGS: 187 07:08:36 -217.697777 0.000003 BFGS: 188 07:08:37 -217.697777 0.000002 BFGS: 189 07:08:38 -217.697777 0.000002 BFGS: 190 07:08:39 -217.697777 0.000002 BFGS: 191 07:08:39 -217.697777 0.000001 BFGS: 192 07:08:40 -217.697777 0.000001 BFGS: 193 07:08:41 -217.697777 0.000001 BFGS: 194 07:08:42 -217.697777 0.000001 BFGS: 195 07:08:43 -217.697777 0.000001 BFGS: 196 07:08:43 -217.697777 0.000001 BFGS: 197 07:08:45 -217.697777 0.000001 BFGS: 198 07:08:45 -217.697777 0.000001 BFGS: 199 07:08:46 -217.697777 0.000019 BFGS: 200 07:08:47 -217.697777 0.000003 BFGS: 201 07:08:47 -217.697777 0.000003 BFGS: 202 07:08:48 -217.697777 0.000002 BFGS: 203 07:08:49 -217.697777 0.000002 BFGS: 204 07:08:49 -217.697777 0.000002 BFGS: 205 07:08:50 -217.697777 0.000001 BFGS: 206 07:08:51 -217.697777 0.000001 BFGS: 207 07:08:52 -217.697777 0.000001 BFGS: 208 07:08:53 -217.697777 0.000001 BFGS: 209 07:08:54 -217.697777 0.000001 BFGS: 210 07:08:55 -217.697777 0.000001 BFGS: 211 07:08:56 -217.697777 0.000001 BFGS: 212 07:08:57 -217.697777 0.000001 BFGS: 213 07:08:57 -217.697777 0.000019 BFGS: 214 07:08:58 -217.697777 0.000003 BFGS: 215 07:08:59 -217.697777 0.000003 BFGS: 216 07:09:00 -217.697777 0.000002 BFGS: 217 07:09:01 -217.697777 0.000002 BFGS: 218 07:09:01 -217.697777 0.000002 BFGS: 219 07:09:02 -217.697777 0.000001 BFGS: 220 07:09:03 -217.697777 0.000001 BFGS: 221 07:09:04 -217.697777 0.000001 BFGS: 222 07:09:05 -217.697777 0.000001 BFGS: 223 07:09:05 -217.697777 0.000001 BFGS: 224 07:09:06 -217.697777 0.000001 BFGS: 225 07:09:07 -217.697777 0.000001 BFGS: 226 07:09:07 -217.697777 0.000022 BFGS: 227 07:09:08 -217.697777 0.000003 BFGS: 228 07:09:09 -217.697777 0.000003 BFGS: 229 07:09:09 -217.697777 0.000003 BFGS: 230 07:09:10 -217.697777 0.000002 BFGS: 231 07:09:10 -217.697777 0.000002 BFGS: 232 07:09:11 -217.697777 0.000002 BFGS: 233 07:09:12 -217.697777 0.000002 BFGS: 234 07:09:12 -217.697777 0.000001 BFGS: 235 07:09:13 -217.697777 0.000001 BFGS: 236 07:09:14 -217.697777 0.000001 BFGS: 237 07:09:15 -217.697777 0.000001 BFGS: 238 07:09:16 -217.697777 0.000001 BFGS: 239 07:09:17 -217.697777 0.000001 BFGS: 240 07:09:18 -217.697777 0.000001 BFGS: 241 07:09:19 -217.697777 0.000001 BFGS: 242 07:09:20 -217.697777 0.000001 BFGS: 243 07:09:21 -217.697777 0.000021 BFGS: 244 07:09:22 -217.697777 0.000003 BFGS: 245 07:09:23 -217.697777 0.000003 BFGS: 246 07:09:24 -217.697777 0.000002 BFGS: 247 07:09:24 -217.697777 0.000002 BFGS: 248 07:09:25 -217.697777 0.000002 BFGS: 249 07:09:26 -217.697777 0.000002 BFGS: 250 07:09:26 -217.697777 0.000001 BFGS: 251 07:09:27 -217.697777 0.000001 BFGS: 252 07:09:28 -217.697777 0.000001 BFGS: 253 07:09:28 -217.697777 0.000001 BFGS: 254 07:09:29 -217.697777 0.000001 BFGS: 255 07:09:30 -217.697777 0.000001 BFGS: 256 07:09:31 -217.697777 0.000001 BFGS: 257 07:09:32 -217.697777 0.000001 BFGS: 258 07:09:32 -217.697777 0.000001 BFGS: 259 07:09:33 -217.697777 0.000020 BFGS: 260 07:09:34 -217.697777 0.000003 BFGS: 261 07:09:35 -217.697777 0.000002 BFGS: 262 07:09:36 -217.697777 0.000002 BFGS: 263 07:09:36 -217.697777 0.000002 BFGS: 264 07:09:37 -217.697777 0.000002 BFGS: 265 07:09:38 -217.697777 0.000002 BFGS: 266 07:09:39 -217.697777 0.000001 BFGS: 267 07:09:39 -217.697777 0.000001 BFGS: 268 07:09:40 -217.697777 0.000001 BFGS: 269 07:09:41 -217.697777 0.000001 BFGS: 270 07:09:42 -217.697777 0.000001 BFGS: 271 07:09:43 -217.697777 0.000001 BFGS: 272 07:09:44 -217.697777 0.000001 BFGS: 273 07:09:44 -217.697777 0.000001 BFGS: 274 07:09:45 -217.697777 0.000001 BFGS: 275 07:09:45 -217.697777 0.000020 BFGS: 276 07:09:46 -217.697777 0.000003 BFGS: 277 07:09:47 -217.697777 0.000002 BFGS: 278 07:09:48 -217.697777 0.000002 BFGS: 279 07:09:48 -217.697777 0.000002 BFGS: 280 07:09:49 -217.697777 0.000002 BFGS: 281 07:09:50 -217.697777 0.000001 BFGS: 282 07:09:51 -217.697777 0.000001 BFGS: 283 07:09:51 -217.697777 0.000001 BFGS: 284 07:09:52 -217.697777 0.000001 BFGS: 285 07:09:53 -217.697777 0.000001 BFGS: 286 07:09:54 -217.697777 0.000001 BFGS: 287 07:09:55 -217.697777 0.000001 BFGS: 288 07:09:55 -217.697777 0.000001 BFGS: 289 07:09:56 -217.697777 0.000001 BFGS: 290 07:09:56 -217.697777 0.000021 BFGS: 291 07:09:57 -217.697777 0.000003 BFGS: 292 07:09:58 -217.697777 0.000003 BFGS: 293 07:09:58 -217.697777 0.000002 BFGS: 294 07:09:59 -217.697777 0.000002 BFGS: 295 07:10:00 -217.697777 0.000002 BFGS: 296 07:10:01 -217.697777 0.000002 BFGS: 297 07:10:02 -217.697777 0.000001 BFGS: 298 07:10:03 -217.697777 0.000001 BFGS: 299 07:10:04 -217.697777 0.000001 BFGS: 300 07:10:05 -217.697777 0.000001 BFGS: 301 07:10:06 -217.697777 0.000001 BFGS: 302 07:10:06 -217.697777 0.000001 BFGS: 303 07:10:08 -217.697777 0.000001 BFGS: 304 07:10:09 -217.697777 0.000001 BFGS: 305 07:10:11 -217.697777 0.000001 BFGS: 306 07:10:11 -217.697777 0.000020 BFGS: 307 07:10:12 -217.697777 0.000003 BFGS: 308 07:10:13 -217.697777 0.000002 BFGS: 309 07:10:13 -217.697777 0.000002 BFGS: 310 07:10:14 -217.697777 0.000002 BFGS: 311 07:10:15 -217.697777 0.000002 BFGS: 312 07:10:17 -217.697777 0.000001 BFGS: 313 07:10:18 -217.697777 0.000001 BFGS: 314 07:10:19 -217.697777 0.000001 BFGS: 315 07:10:19 -217.697777 0.000001 BFGS: 316 07:10:20 -217.697777 0.000001 BFGS: 317 07:10:22 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-217.697777 0.000002 BFGS: 9899 08:54:50 -217.697777 0.000002 BFGS: 9900 08:54:50 -217.697777 0.000002 BFGS: 9901 08:54:51 -217.697777 0.000002 BFGS: 9902 08:54:51 -217.697777 0.000001 BFGS: 9903 08:54:52 -217.697777 0.000001 BFGS: 9904 08:54:52 -217.697777 0.000001 BFGS: 9905 08:54:53 -217.697777 0.000001 BFGS: 9906 08:54:53 -217.697777 0.000001 BFGS: 9907 08:54:54 -217.697777 0.000001 BFGS: 9908 08:54:54 -217.697777 0.000001 BFGS: 9909 08:54:55 -217.697777 0.000001 BFGS: 9910 08:54:56 -217.697777 0.000001 BFGS: 9911 08:54:57 -217.697777 0.000021 BFGS: 9912 08:54:57 -217.697777 0.000003 BFGS: 9913 08:54:58 -217.697777 0.000002 BFGS: 9914 08:54:58 -217.697777 0.000002 BFGS: 9915 08:54:59 -217.697777 0.000002 BFGS: 9916 08:55:00 -217.697777 0.000002 BFGS: 9917 08:55:00 -217.697777 0.000002 BFGS: 9918 08:55:01 -217.697777 0.000001 BFGS: 9919 08:55:01 -217.697777 0.000001 BFGS: 9920 08:55:01 -217.697777 0.000001 BFGS: 9921 08:55:02 -217.697777 0.000001 BFGS: 9922 08:55:02 -217.697777 0.000001 BFGS: 9923 08:55:02 -217.697777 0.000001 BFGS: 9924 08:55:03 -217.697777 0.000001 BFGS: 9925 08:55:03 -217.697777 0.000001 BFGS: 9926 08:55:04 -217.697777 0.000001 BFGS: 9927 08:55:04 -217.697777 0.000020 BFGS: 9928 08:55:05 -217.697777 0.000003 BFGS: 9929 08:55:05 -217.697777 0.000002 BFGS: 9930 08:55:06 -217.697777 0.000002 BFGS: 9931 08:55:06 -217.697777 0.000002 BFGS: 9932 08:55:07 -217.697777 0.000002 BFGS: 9933 08:55:07 -217.697777 0.000001 BFGS: 9934 08:55:08 -217.697777 0.000001 BFGS: 9935 08:55:09 -217.697777 0.000001 BFGS: 9936 08:55:09 -217.697777 0.000001 BFGS: 9937 08:55:10 -217.697777 0.000001 BFGS: 9938 08:55:10 -217.697777 0.000001 BFGS: 9939 08:55:11 -217.697777 0.000001 BFGS: 9940 08:55:12 -217.697777 0.000001 BFGS: 9941 08:55:12 -217.697777 0.000001 BFGS: 9942 08:55:13 -217.697777 0.000021 BFGS: 9943 08:55:13 -217.697777 0.000003 BFGS: 9944 08:55:14 -217.697777 0.000003 BFGS: 9945 08:55:15 -217.697777 0.000002 BFGS: 9946 08:55:16 -217.697777 0.000002 BFGS: 9947 08:55:16 -217.697777 0.000002 BFGS: 9948 08:55:17 -217.697777 0.000002 BFGS: 9949 08:55:18 -217.697777 0.000001 BFGS: 9950 08:55:18 -217.697777 0.000001 BFGS: 9951 08:55:19 -217.697777 0.000001 BFGS: 9952 08:55:20 -217.697777 0.000001 BFGS: 9953 08:55:20 -217.697777 0.000001 BFGS: 9954 08:55:20 -217.697777 0.000001 BFGS: 9955 08:55:21 -217.697777 0.000001 BFGS: 9956 08:55:21 -217.697777 0.000001 BFGS: 9957 08:55:22 -217.697777 0.000001 BFGS: 9958 08:55:22 -217.697777 0.000020 BFGS: 9959 08:55:23 -217.697777 0.000003 BFGS: 9960 08:55:24 -217.697777 0.000002 BFGS: 9961 08:55:25 -217.697777 0.000002 BFGS: 9962 08:55:26 -217.697777 0.000002 BFGS: 9963 08:55:27 -217.697777 0.000002 BFGS: 9964 08:55:27 -217.697777 0.000002 BFGS: 9965 08:55:28 -217.697777 0.000001 BFGS: 9966 08:55:29 -217.697777 0.000001 BFGS: 9967 08:55:30 -217.697777 0.000001 BFGS: 9968 08:55:31 -217.697777 0.000001 BFGS: 9969 08:55:31 -217.697777 0.000001 BFGS: 9970 08:55:32 -217.697777 0.000001 BFGS: 9971 08:55:33 -217.697777 0.000001 BFGS: 9972 08:55:34 -217.697777 0.000001 BFGS: 9973 08:55:34 -217.697777 0.000001 BFGS: 9974 08:55:35 -217.697777 0.000020 BFGS: 9975 08:55:36 -217.697777 0.000003 BFGS: 9976 08:55:37 -217.697777 0.000002 BFGS: 9977 08:55:37 -217.697777 0.000002 BFGS: 9978 08:55:38 -217.697777 0.000002 BFGS: 9979 08:55:39 -217.697777 0.000002 BFGS: 9980 08:55:39 -217.697777 0.000001 BFGS: 9981 08:55:40 -217.697777 0.000001 BFGS: 9982 08:55:41 -217.697777 0.000001 BFGS: 9983 08:55:41 -217.697777 0.000001 BFGS: 9984 08:55:42 -217.697777 0.000001 BFGS: 9985 08:55:43 -217.697777 0.000001 BFGS: 9986 08:55:43 -217.697777 0.000001 BFGS: 9987 08:55:44 -217.697777 0.000001 BFGS: 9988 08:55:44 -217.697777 0.000001 BFGS: 9989 08:55:45 -217.697777 0.000021 BFGS: 9990 08:55:45 -217.697777 0.000003 BFGS: 9991 08:55:46 -217.697777 0.000003 BFGS: 9992 08:55:46 -217.697777 0.000002 BFGS: 9993 08:55:47 -217.697777 0.000002 BFGS: 9994 08:55:48 -217.697777 0.000002 BFGS: 9995 08:55:48 -217.697777 0.000002 BFGS: 9996 08:55:49 -217.697777 0.000001 BFGS: 9997 08:55:49 -217.697777 0.000001 BFGS: 9998 08:55:50 -217.697777 0.000001 BFGS: 9999 08:55:50 -217.697777 0.000001 BFGS: 10000 08:55:51 -217.697777 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.560791901828242e-07 eV/Angstrom Maximum stress component: 1.4082180366730987e-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 1.50575504e-01 3.05318064e-01] [1.72349215e-01 1.50575504e-01 1.94681936e-01] [1.72349215e-01 8.49424496e-01 6.94681936e-01] [8.27650785e-01 8.49424496e-01 8.05318064e-01] [6.72349223e-01 3.49424490e-01 6.94681954e-01] [3.27650777e-01 3.49424490e-01 8.05318046e-01] [3.27650777e-01 6.50575510e-01 3.05318046e-01] [6.72349223e-01 6.50575510e-01 1.94681954e-01] [6.03533651e-01 1.45905007e-01 2.07876585e-01] [3.96466349e-01 1.45905007e-01 2.92123415e-01] [3.96466349e-01 8.54094993e-01 7.92123415e-01] [6.03533651e-01 8.54094993e-01 7.07876585e-01] [8.96466357e-01 3.54094996e-01 7.92123428e-01] [1.03533643e-01 3.54094996e-01 7.07876572e-01] [1.03533643e-01 6.45905004e-01 2.07876572e-01] [8.96466357e-01 6.45905004e-01 2.92123428e-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 4.67108160e-02] [3.38649400e-01 9.84567690e-01 4.53289184e-01] [3.38649400e-01 1.54323104e-02 9.53289184e-01] [6.61350600e-01 1.54323104e-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 4.67108131e-02] [8.38649401e-01 4.84567687e-01 4.53289187e-01]] cellpar = Cell([[14.921857379117945, 1.7478234944856348e-18, 1.208825255026846], [1.360660631336408e-18, 5.050894025486082, -6.527241491634335e-20], [-5.184378675898201, -6.591778477885396e-19, 4.111965604922033]]) forces = [[-1.31470310e-27 -4.88029556e-09 6.30677807e-29] [ 1.31470310e-27 4.88029556e-09 -6.30677807e-29] [-3.46328874e-28 -1.28560377e-09 1.66137841e-29] [ 3.46328874e-28 1.28560377e-09 -1.66137841e-29] [-3.85192130e-07 1.40019140e-08 -4.89723332e-07] [ 3.85192130e-07 1.40019140e-08 4.89723332e-07] [ 3.85192130e-07 -1.40019140e-08 4.89723332e-07] [-3.85192130e-07 -1.40019140e-08 -4.89723332e-07] [-3.98216764e-07 1.47408550e-08 -5.05466363e-07] [ 3.98216764e-07 1.47408550e-08 5.05466363e-07] [ 3.98216764e-07 -1.47408550e-08 5.05466363e-07] [-3.98216764e-07 -1.47408550e-08 -5.05466363e-07] [-2.60570045e-07 4.55958297e-08 -3.50463786e-07] [ 2.60570045e-07 4.55958297e-08 3.50463786e-07] [ 2.60570045e-07 -4.55958297e-08 3.50463786e-07] [-2.60570045e-07 -4.55958297e-08 -3.50463786e-07] [-2.59869210e-07 3.40587031e-08 -3.15532724e-07] [ 2.59869210e-07 3.40587031e-08 3.15532724e-07] [ 2.59869210e-07 -3.40587031e-08 3.15532724e-07] [-2.59869210e-07 -3.40587031e-08 -3.15532724e-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] [ 5.08040667e-07 1.17563074e-08 6.53463794e-07] [-5.08040667e-07 1.17563074e-08 -6.53463794e-07] [-5.08040667e-07 -1.17563074e-08 -6.53463794e-07] [ 5.08040667e-07 -1.17563074e-08 6.53463794e-07] [ 5.12118945e-07 -1.80248214e-08 6.56079190e-07] [-5.12118945e-07 -1.80248214e-08 -6.56079190e-07] [-5.12118945e-07 1.80248214e-08 -6.56079190e-07] [ 5.12118945e-07 1.80248214e-08 6.56079190e-07]] stress = [ 1.17597431e-09 1.31791636e-09 1.40821804e-09 2.96382263e-28 -1.06218486e-09 -2.70876073e-28] energy per atom = -6.736129534299941 =============================================== 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.