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 09:47:16 -204.057563 5.637208 BFGS: 1 09:47:17 -205.816846 5.365541 BFGS: 2 09:47:17 -206.956951 4.524926 BFGS: 3 09:47:18 -208.295427 1.812126 BFGS: 4 09:47:18 -208.965716 3.651863 BFGS: 5 09:47:19 -209.785511 4.671794 BFGS: 6 09:47:19 -210.450944 3.476402 BFGS: 7 09:47:20 -211.464213 1.787857 BFGS: 8 09:47:21 -211.922483 1.616747 BFGS: 9 09:47:21 -212.173384 1.894994 BFGS: 10 09:47:22 -212.466679 1.724967 BFGS: 11 09:47:22 -212.725453 1.437211 BFGS: 12 09:47:23 -212.916268 1.493522 BFGS: 13 09:47:24 -213.060965 1.618948 BFGS: 14 09:47:24 -213.196550 1.691664 BFGS: 15 09:47:25 -213.329575 1.732330 BFGS: 16 09:47:25 -213.460033 1.752999 BFGS: 17 09:47:26 -213.588227 1.760433 BFGS: 18 09:47:27 -213.714222 1.758238 BFGS: 19 09:47:27 -213.838119 1.748385 BFGS: 20 09:47:28 -213.960353 1.732277 BFGS: 21 09:47:29 -214.079959 1.711582 BFGS: 22 09:47:29 -214.197831 1.684977 BFGS: 23 09:47:30 -214.313682 1.653654 BFGS: 24 09:47:30 -214.427357 1.617819 BFGS: 25 09:47:31 -214.539178 1.577510 BFGS: 26 09:47:32 -214.648664 1.533498 BFGS: 27 09:47:32 -214.756508 1.484911 BFGS: 28 09:47:33 -214.861730 1.432705 BFGS: 29 09:47:34 -214.965062 1.376905 BFGS: 30 09:47:34 -215.066226 1.318394 BFGS: 31 09:47:35 -215.165347 1.257552 BFGS: 32 09:47:35 -215.262392 1.195087 BFGS: 33 09:47:36 -215.357423 1.131674 BFGS: 34 09:47:37 -215.450469 1.068035 BFGS: 35 09:47:37 -215.541574 1.004883 BFGS: 36 09:47:38 -215.630769 0.942883 BFGS: 37 09:47:39 -215.718069 0.882636 BFGS: 38 09:47:39 -215.803477 0.824652 BFGS: 39 09:47:40 -215.886977 0.769348 BFGS: 40 09:47:40 -215.968539 0.717037 BFGS: 41 09:47:41 -216.047471 0.696488 BFGS: 42 09:47:41 -216.125803 0.697321 BFGS: 43 09:47:42 -216.201858 0.699851 BFGS: 44 09:47:42 -216.275502 0.704342 BFGS: 45 09:47:43 -216.347774 0.714246 BFGS: 46 09:47:43 -216.417570 0.726114 BFGS: 47 09:47:44 -216.484940 0.740470 BFGS: 48 09:47:45 -216.549881 0.758293 BFGS: 49 09:47:45 -216.612346 0.781091 BFGS: 50 09:47:46 -216.672060 0.811544 BFGS: 51 09:47:46 -216.729690 0.851332 BFGS: 52 09:47:47 -216.784647 0.898329 BFGS: 53 09:47:47 -216.836085 0.948954 BFGS: 54 09:47:48 -216.885621 0.993142 BFGS: 55 09:47:48 -216.933306 1.025585 BFGS: 56 09:47:49 -216.979461 1.044294 BFGS: 57 09:47:50 -217.024022 1.050469 BFGS: 58 09:47:50 -217.066926 1.046324 BFGS: 59 09:47:51 -217.108334 1.035845 BFGS: 60 09:47:51 -217.148402 1.015663 BFGS: 61 09:47:52 -217.186684 0.988528 BFGS: 62 09:47:52 -217.223388 0.954877 BFGS: 63 09:47:53 -217.258371 0.915111 BFGS: 64 09:47:53 -217.291668 0.869331 BFGS: 65 09:47:54 -217.323240 0.817757 BFGS: 66 09:47:55 -217.353049 0.760357 BFGS: 67 09:47:55 -217.380926 0.697393 BFGS: 68 09:47:56 -217.406761 0.628856 BFGS: 69 09:47:56 -217.430363 0.555264 BFGS: 70 09:47:57 -217.451525 0.474521 BFGS: 71 09:47:57 -217.469491 0.394463 BFGS: 72 09:47:58 -217.484490 0.311462 BFGS: 73 09:47:59 -217.497807 0.241705 BFGS: 74 09:47:59 -217.509814 0.316820 BFGS: 75 09:48:00 -217.520012 0.351417 BFGS: 76 09:48:01 -217.533461 0.349898 BFGS: 77 09:48:01 -217.546195 0.335245 BFGS: 78 09:48:02 -217.560944 0.280680 BFGS: 79 09:48:02 -217.579739 0.195686 BFGS: 80 09:48:03 -217.595946 0.199145 BFGS: 81 09:48:04 -217.610188 0.191102 BFGS: 82 09:48:04 -217.623132 0.178573 BFGS: 83 09:48:05 -217.634848 0.164788 BFGS: 84 09:48:06 -217.645380 0.150878 BFGS: 85 09:48:06 -217.654728 0.137278 BFGS: 86 09:48:07 -217.662884 0.124046 BFGS: 87 09:48:07 -217.669842 0.111104 BFGS: 88 09:48:08 -217.675594 0.098297 BFGS: 89 09:48:09 -217.680149 0.089012 BFGS: 90 09:48:09 -217.683536 0.078515 BFGS: 91 09:48:10 -217.685861 0.077991 BFGS: 92 09:48:10 -217.687220 0.085825 BFGS: 93 09:48:11 -217.688703 0.083400 BFGS: 94 09:48:12 -217.690459 0.064919 BFGS: 95 09:48:12 -217.691333 0.043856 BFGS: 96 09:48:13 -217.691715 0.038171 BFGS: 97 09:48:13 -217.691971 0.043720 BFGS: 98 09:48:14 -217.692218 0.048257 BFGS: 99 09:48:14 -217.692398 0.049399 BFGS: 100 09:48:15 -217.692552 0.047366 BFGS: 101 09:48:15 -217.692769 0.042302 BFGS: 102 09:48:16 -217.693163 0.036985 BFGS: 103 09:48:16 -217.693772 0.046784 BFGS: 104 09:48:17 -217.694488 0.057105 BFGS: 105 09:48:17 -217.695122 0.054588 BFGS: 106 09:48:18 -217.695628 0.036067 BFGS: 107 09:48:19 -217.696059 0.031941 BFGS: 108 09:48:19 -217.696414 0.023862 BFGS: 109 09:48:20 -217.696665 0.031768 BFGS: 110 09:48:20 -217.696860 0.027121 BFGS: 111 09:48:21 -217.697051 0.020534 BFGS: 112 09:48:21 -217.697229 0.018449 BFGS: 113 09:48:22 -217.697361 0.018591 BFGS: 114 09:48:23 -217.697463 0.019783 BFGS: 115 09:48:23 -217.697564 0.016381 BFGS: 116 09:48:24 -217.697659 0.013907 BFGS: 117 09:48:24 -217.697719 0.011542 BFGS: 118 09:48:25 -217.697745 0.008106 BFGS: 119 09:48:25 -217.697759 0.005504 BFGS: 120 09:48:26 -217.697770 0.002864 BFGS: 121 09:48:26 -217.697775 0.002430 BFGS: 122 09:48:27 -217.697776 0.001749 BFGS: 123 09:48:27 -217.697775 0.001238 BFGS: 124 09:48:28 -217.697775 0.001230 BFGS: 125 09:48:29 -217.697775 0.001072 BFGS: 126 09:48:29 -217.697776 0.000666 BFGS: 127 09:48:30 -217.697776 0.000489 BFGS: 128 09:48:30 -217.697777 0.000238 BFGS: 129 09:48:31 -217.697777 0.000116 BFGS: 130 09:48:32 -217.697777 0.000062 BFGS: 131 09:48:32 -217.697777 0.000036 BFGS: 132 09:48:33 -217.697777 0.000025 BFGS: 133 09:48:33 -217.697777 0.000020 BFGS: 134 09:48:34 -217.697777 0.000012 BFGS: 135 09:48:35 -217.697777 0.000007 BFGS: 136 09:48:35 -217.697777 0.000004 BFGS: 137 09:48:36 -217.697777 0.000003 BFGS: 138 09:48:37 -217.697777 0.000002 BFGS: 139 09:48:37 -217.697777 0.000001 BFGS: 140 09:48:38 -217.697777 0.000001 BFGS: 141 09:48:39 -217.697777 0.000001 BFGS: 142 09:48:39 -217.697777 0.000000 BFGS: 143 09:48:40 -217.697777 0.000000 BFGS: 144 09:48:41 -217.697777 0.000022 BFGS: 145 09:48:41 -217.697777 0.000027 BFGS: 146 09:48:42 -217.697777 0.000011 BFGS: 147 09:48:42 -217.697777 0.000009 BFGS: 148 09:48:43 -217.697777 0.000005 BFGS: 149 09:48:44 -217.697777 0.000003 BFGS: 150 09:48:44 -217.697777 0.000002 BFGS: 151 09:48:45 -217.697777 0.000001 BFGS: 152 09:48:46 -217.697777 0.000017 BFGS: 153 09:48:46 -217.697777 0.000007 BFGS: 154 09:48:47 -217.697777 0.000005 BFGS: 155 09:48:48 -217.697777 0.000004 BFGS: 156 09:48:48 -217.697777 0.000003 BFGS: 157 09:48:49 -217.697777 0.000002 BFGS: 158 09:48:49 -217.697777 0.000002 BFGS: 159 09:48:50 -217.697777 0.000001 BFGS: 160 09:48:51 -217.697777 0.000021 BFGS: 161 09:48:51 -217.697777 0.000006 BFGS: 162 09:48:52 -217.697777 0.000005 BFGS: 163 09:48:53 -217.697777 0.000004 BFGS: 164 09:48:53 -217.697777 0.000003 BFGS: 165 09:48:54 -217.697777 0.000003 BFGS: 166 09:48:54 -217.697777 0.000002 BFGS: 167 09:48:55 -217.697777 0.000002 BFGS: 168 09:48:56 -217.697777 0.000001 BFGS: 169 09:48:56 -217.697777 0.000001 BFGS: 170 09:48:57 -217.697777 0.000001 BFGS: 171 09:48:57 -217.697777 0.000018 BFGS: 172 09:48:58 -217.697777 0.000004 BFGS: 173 09:48:59 -217.697777 0.000004 BFGS: 174 09:48:59 -217.697777 0.000003 BFGS: 175 09:49:00 -217.697777 0.000003 BFGS: 176 09:49:00 -217.697777 0.000002 BFGS: 177 09:49:01 -217.697777 0.000002 BFGS: 178 09:49:01 -217.697777 0.000002 BFGS: 179 09:49:02 -217.697777 0.000001 BFGS: 180 09:49:03 -217.697777 0.000001 BFGS: 181 09:49:03 -217.697777 0.000001 BFGS: 182 09:49:04 -217.697777 0.000001 BFGS: 183 09:49:05 -217.697777 0.000001 BFGS: 184 09:49:05 -217.697777 0.000019 BFGS: 185 09:49:06 -217.697777 0.000004 BFGS: 186 09:49:06 -217.697777 0.000003 BFGS: 187 09:49:07 -217.697777 0.000003 BFGS: 188 09:49:08 -217.697777 0.000002 BFGS: 189 09:49:08 -217.697777 0.000002 BFGS: 190 09:49:09 -217.697777 0.000002 BFGS: 191 09:49:10 -217.697777 0.000001 BFGS: 192 09:49:10 -217.697777 0.000001 BFGS: 193 09:49:11 -217.697777 0.000001 BFGS: 194 09:49:12 -217.697777 0.000001 BFGS: 195 09:49:12 -217.697777 0.000001 BFGS: 196 09:49:13 -217.697777 0.000001 BFGS: 197 09:49:14 -217.697777 0.000001 BFGS: 198 09:49:14 -217.697777 0.000022 BFGS: 199 09:49:15 -217.697777 0.000003 BFGS: 200 09:49:15 -217.697777 0.000003 BFGS: 201 09:49:16 -217.697777 0.000003 BFGS: 202 09:49:17 -217.697777 0.000002 BFGS: 203 09:49:17 -217.697777 0.000002 BFGS: 204 09:49:18 -217.697777 0.000002 BFGS: 205 09:49:19 -217.697777 0.000002 BFGS: 206 09:49:19 -217.697777 0.000001 BFGS: 207 09:49:20 -217.697777 0.000001 BFGS: 208 09:49:21 -217.697777 0.000001 BFGS: 209 09:49:21 -217.697777 0.000001 BFGS: 210 09:49:22 -217.697777 0.000001 BFGS: 211 09:49:23 -217.697777 0.000001 BFGS: 212 09:49:23 -217.697777 0.000001 BFGS: 213 09:49:24 -217.697777 0.000001 BFGS: 214 09:49:24 -217.697777 0.000001 BFGS: 215 09:49:25 -217.697777 0.000021 BFGS: 216 09:49:26 -217.697777 0.000003 BFGS: 217 09:49:26 -217.697777 0.000003 BFGS: 218 09:49:27 -217.697777 0.000002 BFGS: 219 09:49:27 -217.697777 0.000002 BFGS: 220 09:49:28 -217.697777 0.000002 BFGS: 221 09:49:29 -217.697777 0.000002 BFGS: 222 09:49:30 -217.697777 0.000001 BFGS: 223 09:49:30 -217.697777 0.000001 BFGS: 224 09:49:31 -217.697777 0.000001 BFGS: 225 09:49:32 -217.697777 0.000001 BFGS: 226 09:49:32 -217.697777 0.000001 BFGS: 227 09:49:33 -217.697777 0.000001 BFGS: 228 09:49:33 -217.697777 0.000001 BFGS: 229 09:49:34 -217.697777 0.000001 BFGS: 230 09:49:35 -217.697777 0.000001 BFGS: 231 09:49:35 -217.697777 0.000020 BFGS: 232 09:49:36 -217.697777 0.000003 BFGS: 233 09:49:37 -217.697777 0.000002 BFGS: 234 09:49:37 -217.697777 0.000002 BFGS: 235 09:49:38 -217.697777 0.000002 BFGS: 236 09:49:39 -217.697777 0.000002 BFGS: 237 09:49:39 -217.697777 0.000001 BFGS: 238 09:49:40 -217.697777 0.000001 BFGS: 239 09:49:41 -217.697777 0.000001 BFGS: 240 09:49:41 -217.697777 0.000001 BFGS: 241 09:49:42 -217.697777 0.000001 BFGS: 242 09:49:43 -217.697777 0.000001 BFGS: 243 09:49:43 -217.697777 0.000001 BFGS: 244 09:49:44 -217.697777 0.000001 BFGS: 245 09:49:45 -217.697777 0.000001 BFGS: 246 09:49:45 -217.697777 0.000022 BFGS: 247 09:49:46 -217.697777 0.000003 BFGS: 248 09:49:46 -217.697777 0.000003 BFGS: 249 09:49:47 -217.697777 0.000002 BFGS: 250 09:49:48 -217.697777 0.000002 BFGS: 251 09:49:48 -217.697777 0.000002 BFGS: 252 09:49:49 -217.697777 0.000002 BFGS: 253 09:49:50 -217.697777 0.000001 BFGS: 254 09:49:50 -217.697777 0.000001 BFGS: 255 09:49:51 -217.697777 0.000001 BFGS: 256 09:49:52 -217.697777 0.000001 BFGS: 257 09:49:52 -217.697777 0.000001 BFGS: 258 09:49:53 -217.697777 0.000001 BFGS: 259 09:49:54 -217.697777 0.000001 BFGS: 260 09:49:54 -217.697777 0.000001 BFGS: 261 09:49:55 -217.697777 0.000001 BFGS: 262 09:49:56 -217.697777 0.000021 BFGS: 263 09:49:56 -217.697777 0.000003 BFGS: 264 09:49:57 -217.697777 0.000002 BFGS: 265 09:49:58 -217.697777 0.000002 BFGS: 266 09:49:58 -217.697777 0.000002 BFGS: 267 09:49:59 -217.697777 0.000002 BFGS: 268 09:50:00 -217.697777 0.000002 BFGS: 269 09:50:00 -217.697777 0.000001 BFGS: 270 09:50:01 -217.697777 0.000001 BFGS: 271 09:50:01 -217.697777 0.000001 BFGS: 272 09:50:02 -217.697777 0.000001 BFGS: 273 09:50:03 -217.697777 0.000001 BFGS: 274 09:50:03 -217.697777 0.000001 BFGS: 275 09:50:04 -217.697777 0.000001 BFGS: 276 09:50:04 -217.697777 0.000001 BFGS: 277 09:50:05 -217.697777 0.000001 BFGS: 278 09:50:06 -217.697777 0.000020 BFGS: 279 09:50:06 -217.697777 0.000003 BFGS: 280 09:50:07 -217.697777 0.000002 BFGS: 281 09:50:07 -217.697777 0.000002 BFGS: 282 09:50:08 -217.697777 0.000002 BFGS: 283 09:50:09 -217.697777 0.000002 BFGS: 284 09:50:10 -217.697777 0.000001 BFGS: 285 09:50:10 -217.697777 0.000001 BFGS: 286 09:50:11 -217.697777 0.000001 BFGS: 287 09:50:12 -217.697777 0.000001 BFGS: 288 09:50:12 -217.697777 0.000001 BFGS: 289 09:50:13 -217.697777 0.000001 BFGS: 290 09:50:13 -217.697777 0.000001 BFGS: 291 09:50:14 -217.697777 0.000001 BFGS: 292 09:50:15 -217.697777 0.000001 BFGS: 293 09:50:16 -217.697777 0.000021 BFGS: 294 09:50:16 -217.697777 0.000003 BFGS: 295 09:50:17 -217.697777 0.000003 BFGS: 296 09:50:18 -217.697777 0.000002 BFGS: 297 09:50:18 -217.697777 0.000002 BFGS: 298 09:50:19 -217.697777 0.000002 BFGS: 299 09:50:20 -217.697777 0.000002 BFGS: 300 09:50:20 -217.697777 0.000001 BFGS: 301 09:50:21 -217.697777 0.000001 BFGS: 302 09:50:22 -217.697777 0.000001 BFGS: 303 09:50:22 -217.697777 0.000001 BFGS: 304 09:50:23 -217.697777 0.000001 BFGS: 305 09:50:24 -217.697777 0.000001 BFGS: 306 09:50:24 -217.697777 0.000001 BFGS: 307 09:50:25 -217.697777 0.000001 BFGS: 308 09:50:26 -217.697777 0.000001 BFGS: 309 09:50:26 -217.697777 0.000020 BFGS: 310 09:50:27 -217.697777 0.000003 BFGS: 311 09:50:28 -217.697777 0.000002 BFGS: 312 09:50:28 -217.697777 0.000002 BFGS: 313 09:50:29 -217.697777 0.000002 BFGS: 314 09:50:30 -217.697777 0.000002 BFGS: 315 09:50:30 -217.697777 0.000001 BFGS: 316 09:50:31 -217.697777 0.000001 BFGS: 317 09:50:31 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-217.697777 0.000003 BFGS: 9899 11:12:52 -217.697777 0.000002 BFGS: 9900 11:12:52 -217.697777 0.000002 BFGS: 9901 11:12:53 -217.697777 0.000002 BFGS: 9902 11:12:53 -217.697777 0.000002 BFGS: 9903 11:12:53 -217.697777 0.000002 BFGS: 9904 11:12:54 -217.697777 0.000001 BFGS: 9905 11:12:54 -217.697777 0.000001 BFGS: 9906 11:12:55 -217.697777 0.000001 BFGS: 9907 11:12:55 -217.697777 0.000001 BFGS: 9908 11:12:55 -217.697777 0.000001 BFGS: 9909 11:12:56 -217.697777 0.000001 BFGS: 9910 11:12:56 -217.697777 0.000001 BFGS: 9911 11:12:56 -217.697777 0.000001 BFGS: 9912 11:12:57 -217.697777 0.000022 BFGS: 9913 11:12:57 -217.697777 0.000003 BFGS: 9914 11:12:58 -217.697777 0.000003 BFGS: 9915 11:12:58 -217.697777 0.000002 BFGS: 9916 11:12:58 -217.697777 0.000002 BFGS: 9917 11:12:59 -217.697777 0.000002 BFGS: 9918 11:12:59 -217.697777 0.000002 BFGS: 9919 11:12:59 -217.697777 0.000001 BFGS: 9920 11:13:00 -217.697777 0.000001 BFGS: 9921 11:13:00 -217.697777 0.000001 BFGS: 9922 11:13:01 -217.697777 0.000001 BFGS: 9923 11:13:01 -217.697777 0.000001 BFGS: 9924 11:13:01 -217.697777 0.000001 BFGS: 9925 11:13:02 -217.697777 0.000001 BFGS: 9926 11:13:02 -217.697777 0.000001 BFGS: 9927 11:13:02 -217.697777 0.000001 BFGS: 9928 11:13:03 -217.697777 0.000021 BFGS: 9929 11:13:03 -217.697777 0.000003 BFGS: 9930 11:13:03 -217.697777 0.000002 BFGS: 9931 11:13:04 -217.697777 0.000002 BFGS: 9932 11:13:04 -217.697777 0.000002 BFGS: 9933 11:13:05 -217.697777 0.000002 BFGS: 9934 11:13:05 -217.697777 0.000002 BFGS: 9935 11:13:05 -217.697777 0.000001 BFGS: 9936 11:13:06 -217.697777 0.000001 BFGS: 9937 11:13:06 -217.697777 0.000001 BFGS: 9938 11:13:06 -217.697777 0.000001 BFGS: 9939 11:13:07 -217.697777 0.000001 BFGS: 9940 11:13:07 -217.697777 0.000001 BFGS: 9941 11:13:08 -217.697777 0.000001 BFGS: 9942 11:13:08 -217.697777 0.000001 BFGS: 9943 11:13:08 -217.697777 0.000001 BFGS: 9944 11:13:09 -217.697777 0.000020 BFGS: 9945 11:13:09 -217.697777 0.000003 BFGS: 9946 11:13:09 -217.697777 0.000002 BFGS: 9947 11:13:10 -217.697777 0.000002 BFGS: 9948 11:13:10 -217.697777 0.000002 BFGS: 9949 11:13:11 -217.697777 0.000002 BFGS: 9950 11:13:11 -217.697777 0.000001 BFGS: 9951 11:13:11 -217.697777 0.000001 BFGS: 9952 11:13:12 -217.697777 0.000001 BFGS: 9953 11:13:12 -217.697777 0.000001 BFGS: 9954 11:13:12 -217.697777 0.000001 BFGS: 9955 11:13:13 -217.697777 0.000001 BFGS: 9956 11:13:13 -217.697777 0.000001 BFGS: 9957 11:13:14 -217.697777 0.000001 BFGS: 9958 11:13:14 -217.697777 0.000001 BFGS: 9959 11:13:14 -217.697777 0.000021 BFGS: 9960 11:13:15 -217.697777 0.000003 BFGS: 9961 11:13:15 -217.697777 0.000003 BFGS: 9962 11:13:15 -217.697777 0.000002 BFGS: 9963 11:13:16 -217.697777 0.000002 BFGS: 9964 11:13:16 -217.697777 0.000002 BFGS: 9965 11:13:17 -217.697777 0.000002 BFGS: 9966 11:13:17 -217.697777 0.000001 BFGS: 9967 11:13:17 -217.697777 0.000001 BFGS: 9968 11:13:18 -217.697777 0.000001 BFGS: 9969 11:13:18 -217.697777 0.000001 BFGS: 9970 11:13:18 -217.697777 0.000001 BFGS: 9971 11:13:19 -217.697777 0.000001 BFGS: 9972 11:13:19 -217.697777 0.000001 BFGS: 9973 11:13:19 -217.697777 0.000001 BFGS: 9974 11:13:20 -217.697777 0.000001 BFGS: 9975 11:13:20 -217.697777 0.000020 BFGS: 9976 11:13:20 -217.697777 0.000003 BFGS: 9977 11:13:21 -217.697777 0.000002 BFGS: 9978 11:13:21 -217.697777 0.000002 BFGS: 9979 11:13:21 -217.697777 0.000002 BFGS: 9980 11:13:22 -217.697777 0.000002 BFGS: 9981 11:13:22 -217.697777 0.000001 BFGS: 9982 11:13:23 -217.697777 0.000001 BFGS: 9983 11:13:23 -217.697777 0.000001 BFGS: 9984 11:13:23 -217.697777 0.000001 BFGS: 9985 11:13:24 -217.697777 0.000001 BFGS: 9986 11:13:24 -217.697777 0.000001 BFGS: 9987 11:13:24 -217.697777 0.000001 BFGS: 9988 11:13:25 -217.697777 0.000001 BFGS: 9989 11:13:25 -217.697777 0.000001 BFGS: 9990 11:13:26 -217.697777 0.000021 BFGS: 9991 11:13:26 -217.697777 0.000003 BFGS: 9992 11:13:26 -217.697777 0.000003 BFGS: 9993 11:13:27 -217.697777 0.000002 BFGS: 9994 11:13:27 -217.697777 0.000002 BFGS: 9995 11:13:27 -217.697777 0.000002 BFGS: 9996 11:13:28 -217.697777 0.000002 BFGS: 9997 11:13:28 -217.697777 0.000001 BFGS: 9998 11:13:28 -217.697777 0.000001 BFGS: 9999 11:13:29 -217.697777 0.000001 BFGS: 10000 11:13:29 -217.697777 0.000001 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.