element(s): ['O', 'V'] AFLOW prototype label: A5B2_mC28_15_e2f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0581', '0.39223427', '0.99392939', '154.1429', '0.86609426', '0.62190205', '0.81124207', '0.48236169', '0.17734918', '0.17912232', '0.13081138', '0.14563057', '0.98994086', '0.25356005'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0.86609426 0.25 ] [0.12190205 0.31124207 0.48236169] [0.67734918 0.67912232 0.13081138] [0.14563057 0.98994086 0.25356005]] spacegroup = 15 cell = [[12.0581, 0, 0], [0, 4.7296, 0], [-10.785026708473, 0, 5.2269519710374]] ========================================= Step Time Energy fmax BFGS: 0 18:13:40 427.716918 546.5667 BFGS: 1 18:13:41 124.818115 236.8304 BFGS: 2 18:13:41 51.781991 223.5196 BFGS: 3 18:13:41 10.255976 213.6114 BFGS: 4 18:13:41 -32.658614 197.1110 BFGS: 5 18:13:41 -68.859234 178.4103 BFGS: 6 18:13:41 -103.979474 158.8102 BFGS: 7 18:13:41 -137.950456 139.3396 BFGS: 8 18:13:42 -169.977405 121.1769 BFGS: 9 18:13:42 -196.005607 106.7244 BFGS: 10 18:13:42 -216.686245 95.1762 BFGS: 11 18:13:42 -235.603035 84.5859 BFGS: 12 18:13:42 -253.152110 74.5121 BFGS: 13 18:13:42 -269.870972 65.1559 BFGS: 14 18:13:43 -285.639882 56.5714 BFGS: 15 18:13:44 -300.386802 49.0152 BFGS: 16 18:13:45 -313.986761 42.6280 BFGS: 17 18:13:45 -326.469650 37.4792 BFGS: 18 18:13:46 -338.123690 33.4512 BFGS: 19 18:13:47 -349.636494 30.0259 BFGS: 20 18:13:48 -360.812734 26.3055 BFGS: 21 18:13:48 -371.214700 20.7571 BFGS: 22 18:13:49 -377.010928 19.3010 BFGS: 23 18:13:50 -381.422186 19.3748 BFGS: 24 18:13:51 -385.440552 19.5488 BFGS: 25 18:13:52 -389.465243 19.7588 BFGS: 26 18:13:53 -393.479645 19.9780 BFGS: 27 18:13:54 -397.487776 20.1874 BFGS: 28 18:13:55 -401.464485 20.3572 BFGS: 29 18:13:55 -405.364546 20.4844 BFGS: 30 18:13:56 -409.199218 20.5115 BFGS: 31 18:13:57 -412.940635 20.4425 BFGS: 32 18:13:58 -416.559420 20.2689 BFGS: 33 18:13:58 -420.044531 20.0000 BFGS: 34 18:13:59 -423.402137 19.6554 BFGS: 35 18:14:00 -426.653732 19.2610 BFGS: 36 18:14:00 -429.832008 18.8424 BFGS: 37 18:14:01 -432.968139 18.4254 BFGS: 38 18:14:01 -436.096226 18.0297 BFGS: 39 18:14:02 -439.243953 17.6630 BFGS: 40 18:14:03 -442.335186 17.3463 BFGS: 41 18:14:03 -445.329708 17.0874 BFGS: 42 18:14:04 -448.247026 16.8904 BFGS: 43 18:14:05 -451.099644 16.7468 BFGS: 44 18:14:05 -453.896778 16.6583 BFGS: 45 18:14:06 -456.640059 16.7757 BFGS: 46 18:14:07 -459.326900 17.7108 BFGS: 47 18:14:07 -461.956720 18.6452 BFGS: 48 18:14:08 -464.525725 19.5812 BFGS: 49 18:14:10 -467.032693 20.5195 BFGS: 50 18:14:10 -469.472868 21.4695 BFGS: 51 18:14:12 -471.841066 22.4313 BFGS: 52 18:14:12 -474.137000 23.4015 BFGS: 53 18:14:13 -476.362331 24.3864 BFGS: 54 18:14:15 -478.516914 25.3913 BFGS: 55 18:14:16 -480.606544 26.4148 BFGS: 56 18:14:16 -482.637220 27.4597 BFGS: 57 18:14:17 -484.616398 28.5295 BFGS: 58 18:14:18 -486.551072 29.6244 BFGS: 59 18:14:18 -488.448532 30.7484 BFGS: 60 18:14:19 -490.316642 31.9064 BFGS: 61 18:14:20 -492.161270 33.1020 BFGS: 62 18:14:21 -493.989285 34.3366 BFGS: 63 18:14:21 -495.805547 35.6139 BFGS: 64 18:14:22 -497.611554 36.9371 BFGS: 65 18:14:23 -499.406681 38.3074 BFGS: 66 18:14:23 -501.190950 39.7246 BFGS: 67 18:14:25 -502.964653 41.1887 BFGS: 68 18:14:25 -504.727005 42.7004 BFGS: 69 18:14:26 -506.476480 44.2570 BFGS: 70 18:14:27 -508.211639 45.8548 BFGS: 71 18:14:27 -509.931257 47.4917 BFGS: 72 18:14:28 -511.632648 49.1630 BFGS: 73 18:14:29 -513.312088 50.8535 BFGS: 74 18:14:29 -514.969067 52.5589 BFGS: 75 18:14:30 -516.600958 54.2694 BFGS: 76 18:14:31 -518.207256 55.9756 BFGS: 77 18:14:32 -519.787647 57.6685 BFGS: 78 18:14:33 -521.343485 59.3376 BFGS: 79 18:14:34 -522.872769 60.9850 BFGS: 80 18:14:34 -524.381246 62.6070 BFGS: 81 18:14:35 -525.871218 64.2041 BFGS: 82 18:14:36 -527.346612 65.7876 BFGS: 83 18:14:37 -528.811173 67.3562 BFGS: 84 18:14:38 -530.268946 68.9268 BFGS: 85 18:14:39 -531.722643 70.5008 BFGS: 86 18:14:41 -533.174046 72.0851 BFGS: 87 18:14:42 -534.624131 73.6823 BFGS: 88 18:14:43 -536.073670 75.2992 BFGS: 89 18:14:44 -537.522829 76.9302 BFGS: 90 18:14:45 -538.970591 78.5747 BFGS: 91 18:14:46 -540.417738 80.2297 BFGS: 92 18:14:47 -541.863791 81.8940 BFGS: 93 18:14:48 -543.307893 83.5627 BFGS: 94 18:14:48 -544.749789 85.2316 BFGS: 95 18:14:50 -546.188474 86.8969 BFGS: 96 18:14:51 -547.622693 88.5535 BFGS: 97 18:14:52 -549.050996 90.1967 BFGS: 98 18:14:53 -550.471711 91.8171 BFGS: 99 18:14:53 -551.882416 93.4119 BFGS: 100 18:14:54 -553.281153 94.9724 BFGS: 101 18:14:56 -554.664481 96.4886 BFGS: 102 18:14:57 -556.031781 97.9520 BFGS: 103 18:14:57 -557.378979 99.3573 BFGS: 104 18:14:59 -558.704496 100.6964 BFGS: 105 18:15:00 -560.006294 101.9604 BFGS: 106 18:15:01 -561.282315 103.1382 BFGS: 107 18:15:01 -562.531378 104.2284 BFGS: 108 18:15:02 -563.753102 105.2174 BFGS: 109 18:15:03 -564.947271 106.1032 BFGS: 110 18:15:04 -566.115187 106.8818 BFGS: 111 18:15:05 -567.258366 107.5480 BFGS: 112 18:15:06 -568.379394 108.1000 BFGS: 113 18:15:07 -569.482809 108.5450 BFGS: 114 18:15:07 -570.572661 108.8785 BFGS: 115 18:15:08 -571.653632 109.1011 BFGS: 116 18:15:09 -572.730804 109.2205 BFGS: 117 18:15:10 -573.811105 109.2368 BFGS: 118 18:15:10 -574.899697 109.1519 BFGS: 119 18:15:11 -576.002798 108.9589 BFGS: 120 18:15:12 -577.125570 108.6524 BFGS: 121 18:15:13 -578.277647 108.2460 BFGS: 122 18:15:14 -579.466452 107.7050 BFGS: 123 18:15:14 -580.703064 107.0501 BFGS: 124 18:15:15 -581.994997 106.2169 BFGS: 125 18:15:16 -583.355631 105.2447 BFGS: 126 18:15:17 -584.800486 104.0022 BFGS: 127 18:15:18 -586.349704 102.5782 BFGS: 128 18:15:18 -588.028909 100.6990 BFGS: 129 18:15:20 -589.641920 98.8244 BFGS: 130 18:15:21 -591.130805 96.7105 BFGS: 131 18:15:22 -592.605895 94.6731 BFGS: 132 18:15:23 -593.982202 92.3486 BFGS: 133 18:15:23 -595.395229 90.1535 BFGS: 134 18:15:23 -596.739336 87.6782 BFGS: 135 18:15:24 -598.156199 85.3478 BFGS: 136 18:15:24 -599.544343 82.8169 BFGS: 137 18:15:25 -601.018053 80.4215 BFGS: 138 18:15:26 -602.498922 77.9470 BFGS: 139 18:15:26 -604.057098 75.6151 BFGS: 140 18:15:27 -605.628370 73.3194 BFGS: 141 18:15:27 -607.066697 71.4187 BFGS: 142 18:15:28 -608.415712 69.7268 BFGS: 143 18:15:28 -609.707461 68.2381 BFGS: 144 18:15:29 -610.956836 66.8745 BFGS: 145 18:15:30 -612.176317 65.6284 BFGS: 146 18:15:30 -613.372622 64.4656 BFGS: 147 18:15:31 -614.549980 63.3785 BFGS: 148 18:15:31 -615.711786 62.3460 BFGS: 149 18:15:32 -616.860424 61.3653 BFGS: 150 18:15:32 -617.996246 60.4306 BFGS: 151 18:15:32 -619.120914 59.5292 BFGS: 152 18:15:33 -620.235215 58.6642 BFGS: 153 18:15:33 -621.339394 57.8240 BFGS: 154 18:15:34 -622.433791 57.0112 BFGS: 155 18:15:35 -623.517425 56.2167 BFGS: 156 18:15:35 -624.591126 55.4459 BFGS: 157 18:15:36 -625.654619 54.6900 BFGS: 158 18:15:36 -626.707855 53.9502 BFGS: 159 18:15:36 -627.750307 53.2247 BFGS: 160 18:15:37 -628.781972 52.5143 BFGS: 161 18:15:38 -629.802929 51.8124 BFGS: 162 18:15:38 -630.812732 51.1215 BFGS: 163 18:15:39 -631.811399 50.4363 BFGS: 164 18:15:39 -632.799324 49.7631 BFGS: 165 18:15:40 -633.775165 49.0972 BFGS: 166 18:15:40 -634.738938 48.4394 BFGS: 167 18:15:41 -635.690604 47.7858 BFGS: 168 18:15:42 -636.629992 47.1420 BFGS: 169 18:15:42 -637.557579 46.4929 BFGS: 170 18:15:43 -638.472878 45.8576 BFGS: 171 18:15:44 -639.374722 45.2252 BFGS: 172 18:15:44 -640.263822 44.6003 BFGS: 173 18:15:45 -641.139652 43.9776 BFGS: 174 18:15:46 -642.002063 43.3569 BFGS: 175 18:15:46 -642.851241 42.7401 BFGS: 176 18:15:47 -643.687128 42.1254 BFGS: 177 18:15:48 -644.509675 41.5142 BFGS: 178 18:15:48 -645.319195 40.9031 BFGS: 179 18:15:48 -646.115359 40.2966 BFGS: 180 18:15:49 -646.898086 39.6878 BFGS: 181 18:15:50 -647.667429 39.0813 BFGS: 182 18:15:50 -648.423392 38.4750 BFGS: 183 18:15:51 -649.165751 37.8690 BFGS: 184 18:15:51 -649.894637 37.2631 BFGS: 185 18:15:52 -650.610054 36.6579 BFGS: 186 18:15:53 -651.311899 36.0510 BFGS: 187 18:15:53 -652.000345 35.4437 BFGS: 188 18:15:54 -652.675088 34.8342 BFGS: 189 18:15:55 -653.335995 34.2242 BFGS: 190 18:15:56 -653.983319 33.6108 BFGS: 191 18:15:56 -654.616722 32.9957 BFGS: 192 18:15:57 -655.236234 32.3803 BFGS: 193 18:15:57 -655.842141 31.7638 BFGS: 194 18:15:58 -656.434045 31.1433 BFGS: 195 18:15:59 -657.011211 30.5174 BFGS: 196 18:15:59 -657.574313 29.8872 BFGS: 197 18:15:59 -658.122695 29.2533 BFGS: 198 18:16:00 -658.655810 28.6142 BFGS: 199 18:16:00 -659.173312 27.9700 BFGS: 200 18:16:01 -659.674940 27.3219 BFGS: 201 18:16:01 -660.160325 26.6654 BFGS: 202 18:16:02 -660.628960 26.0027 BFGS: 203 18:16:02 -661.080399 25.3329 BFGS: 204 18:16:03 -661.514418 24.6575 BFGS: 205 18:16:03 -661.930360 23.9728 BFGS: 206 18:16:04 -662.327490 23.2783 BFGS: 207 18:16:04 -662.705517 22.5743 BFGS: 208 18:16:05 -663.063472 21.8583 BFGS: 209 18:16:05 -663.401191 21.1321 BFGS: 210 18:16:05 -663.718260 20.3964 BFGS: 211 18:16:06 -664.013684 19.6474 BFGS: 212 18:16:07 -664.286659 18.8873 BFGS: 213 18:16:07 -664.534677 18.1232 BFGS: 214 18:16:08 -664.758051 17.3520 BFGS: 215 18:16:09 -664.957486 16.5767 BFGS: 216 18:16:10 -665.134114 16.0090 BFGS: 217 18:16:10 -665.288479 15.7401 BFGS: 218 18:16:11 -665.422453 15.4728 BFGS: 219 18:16:11 -665.538041 15.2082 BFGS: 220 18:16:12 -665.637805 14.9510 BFGS: 221 18:16:13 -665.725241 14.7040 BFGS: 222 18:16:13 -665.807304 14.4743 BFGS: 223 18:16:14 -665.896452 14.2788 BFGS: 224 18:16:14 -666.002311 14.1532 BFGS: 225 18:16:15 -666.130796 14.0896 BFGS: 226 18:16:15 -666.283526 14.0643 BFGS: 227 18:16:15 -666.457128 14.0612 BFGS: 228 18:16:16 -666.647665 14.0701 BFGS: 229 18:16:16 -666.851844 14.0853 BFGS: 230 18:16:17 -667.067040 14.1030 BFGS: 231 18:16:17 -667.291245 14.1209 BFGS: 232 18:16:18 -667.522893 14.1377 BFGS: 233 18:16:18 -667.760777 14.1524 BFGS: 234 18:16:19 -668.003943 14.1644 BFGS: 235 18:16:19 -668.251641 14.1734 BFGS: 236 18:16:20 -668.503272 14.1791 BFGS: 237 18:16:21 -668.758354 14.1814 BFGS: 238 18:16:21 -669.016669 14.1800 BFGS: 239 18:16:22 -669.277190 14.1736 BFGS: 240 18:16:22 -669.540184 14.1621 BFGS: 241 18:16:23 -669.805530 14.1494 BFGS: 242 18:16:24 -670.072955 14.1327 BFGS: 243 18:16:24 -670.342306 14.1123 BFGS: 244 18:16:25 -670.613416 14.0880 BFGS: 245 18:16:25 -670.886160 14.0598 BFGS: 246 18:16:26 -671.160413 14.0277 BFGS: 247 18:16:26 -671.436072 13.9917 BFGS: 248 18:16:26 -671.713124 13.9518 BFGS: 249 18:16:27 -671.992030 13.9098 BFGS: 250 18:16:28 -672.271876 13.8626 BFGS: 251 18:16:28 -672.552683 13.8113 BFGS: 252 18:16:29 -672.834431 13.7587 BFGS: 253 18:16:29 -673.116526 13.6985 BFGS: 254 18:16:29 -673.399238 13.6431 BFGS: 255 18:16:30 -673.683338 13.5773 BFGS: 256 18:16:30 -673.968167 13.5086 BFGS: 257 18:16:30 -674.253505 13.4362 BFGS: 258 18:16:31 -674.539402 13.3602 BFGS: 259 18:16:31 -674.825808 13.2865 BFGS: 260 18:16:31 -675.112380 13.2057 BFGS: 261 18:16:32 -675.399284 13.1209 BFGS: 262 18:16:32 -675.686537 13.0332 BFGS: 263 18:16:33 -675.974061 12.9427 BFGS: 264 18:16:33 -676.261799 12.8495 BFGS: 265 18:16:34 -676.549684 12.7538 BFGS: 266 18:16:34 -676.837737 12.6565 BFGS: 267 18:16:35 -677.125100 12.5538 BFGS: 268 18:16:35 -677.412702 12.4512 BFGS: 269 18:16:36 -677.700280 12.3468 BFGS: 270 18:16:36 -677.987853 12.2403 BFGS: 271 18:16:37 -678.275206 12.1319 BFGS: 272 18:16:37 -678.562455 12.0197 BFGS: 273 18:16:38 -678.849312 11.9087 BFGS: 274 18:16:38 -679.135896 11.7949 BFGS: 275 18:16:38 -679.422180 11.6822 BFGS: 276 18:16:39 -679.708612 11.5676 BFGS: 277 18:16:39 -679.994587 11.5581 BFGS: 278 18:16:40 -680.280617 11.5675 BFGS: 279 18:16:40 -680.566350 11.5805 BFGS: 280 18:16:40 -680.851335 11.5920 BFGS: 281 18:16:41 -681.135621 11.6033 BFGS: 282 18:16:41 -681.419220 11.6141 BFGS: 283 18:16:42 -681.702148 11.6248 BFGS: 284 18:16:42 -681.984417 11.6355 BFGS: 285 18:16:42 -682.266130 11.6488 BFGS: 286 18:16:43 -682.547452 11.6581 BFGS: 287 18:16:43 -682.827975 11.6732 BFGS: 288 18:16:44 -683.108047 11.6854 BFGS: 289 18:16:44 -683.387704 11.7016 BFGS: 290 18:16:45 -683.666608 11.7155 BFGS: 291 18:16:45 -683.945100 11.7344 BFGS: 292 18:16:46 -684.222118 11.7503 BFGS: 293 18:16:46 -684.494126 11.7695 BFGS: 294 18:16:47 -684.761110 11.7891 BFGS: 295 18:16:47 -685.023455 11.8129 BFGS: 296 18:16:47 -685.281222 11.8350 BFGS: 297 18:16:48 -685.534715 11.8629 BFGS: 298 18:16:48 -685.784343 11.8881 BFGS: 299 18:16:49 -686.029994 11.9161 BFGS: 300 18:16:49 -686.271938 11.9480 BFGS: 301 18:16:50 -686.510536 11.9815 BFGS: 302 18:16:50 -686.746103 12.0175 BFGS: 303 18:16:50 -686.979058 12.0573 BFGS: 304 18:16:51 -687.209429 12.0980 BFGS: 305 18:16:51 -687.437827 12.1429 BFGS: 306 18:16:51 -687.664473 12.1891 BFGS: 307 18:16:51 -687.889832 12.2395 BFGS: 308 18:16:52 -688.114240 12.2922 BFGS: 309 18:16:52 -688.338175 12.3488 BFGS: 310 18:16:53 -688.561856 12.4086 BFGS: 311 18:16:53 -688.785846 12.4713 BFGS: 312 18:16:54 -689.010580 12.5376 BFGS: 313 18:16:54 -689.236570 12.6081 BFGS: 314 18:16:54 -689.464184 12.7169 BFGS: 315 18:16:55 -689.693370 12.8962 BFGS: 316 18:16:55 -689.925470 13.0768 BFGS: 317 18:16:56 -690.160338 13.2554 BFGS: 318 18:16:56 -690.399103 13.4333 BFGS: 319 18:16:56 -690.641470 13.6125 BFGS: 320 18:16:57 -690.888651 13.7909 BFGS: 321 18:16:57 -691.140947 13.9725 BFGS: 322 18:16:57 -691.398968 14.1467 BFGS: 323 18:16:58 -691.663079 14.3243 BFGS: 324 18:16:58 -691.934090 14.5009 BFGS: 325 18:16:58 -692.212434 14.6766 BFGS: 326 18:16:59 -692.498728 14.8526 BFGS: 327 18:16:59 -692.792994 15.0269 BFGS: 328 18:16:59 -693.096297 15.2066 BFGS: 329 18:17:00 -693.409122 15.3795 BFGS: 330 18:17:00 -693.732392 15.5523 BFGS: 331 18:17:01 -694.065671 15.7247 BFGS: 332 18:17:01 -694.410258 15.8979 BFGS: 333 18:17:02 -694.766086 16.0662 BFGS: 334 18:17:02 -695.133284 16.2365 BFGS: 335 18:17:02 -695.513252 16.4054 BFGS: 336 18:17:03 -695.896965 16.5689 BFGS: 337 18:17:03 -696.262551 16.7194 BFGS: 338 18:17:04 -696.612573 16.8497 BFGS: 339 18:17:04 -696.950145 16.9761 BFGS: 340 18:17:05 -697.277059 17.0930 BFGS: 341 18:17:05 -697.595066 17.2052 BFGS: 342 18:17:05 -697.905088 17.3061 BFGS: 343 18:17:06 -698.208354 17.4017 BFGS: 344 18:17:06 -698.505914 17.4907 BFGS: 345 18:17:07 -698.798493 17.5743 BFGS: 346 18:17:07 -699.086444 17.6545 BFGS: 347 18:17:07 -699.370666 17.7302 BFGS: 348 18:17:08 -699.651672 17.8030 BFGS: 349 18:17:09 -699.929682 17.8708 BFGS: 350 18:17:09 -700.205363 17.9392 BFGS: 351 18:17:09 -700.478064 18.0019 BFGS: 352 18:17:09 -700.748825 18.0613 BFGS: 353 18:17:09 -701.017804 18.1177 BFGS: 354 18:17:10 -701.285217 18.1728 BFGS: 355 18:17:10 -701.551168 18.2240 BFGS: 356 18:17:10 -701.815869 18.2728 BFGS: 357 18:17:11 -702.079399 18.3192 BFGS: 358 18:17:11 -702.341995 18.3676 BFGS: 359 18:17:11 -702.603405 18.4105 BFGS: 360 18:17:12 -702.863897 18.4530 BFGS: 361 18:17:12 -703.123465 18.4916 BFGS: 362 18:17:12 -703.382592 18.5304 BFGS: 363 18:17:13 -703.640882 18.5704 BFGS: 364 18:17:13 -703.898164 18.6041 BFGS: 365 18:17:14 -704.154937 18.6356 BFGS: 366 18:17:14 -704.411388 18.6690 BFGS: 367 18:17:14 -704.666710 18.6969 BFGS: 368 18:17:15 -704.921499 18.7231 BFGS: 369 18:17:15 -705.176067 18.7502 BFGS: 370 18:17:16 -705.429915 18.7682 BFGS: 371 18:17:16 -705.683453 18.7889 BFGS: 372 18:17:17 -705.936581 18.8078 BFGS: 373 18:17:17 -706.189210 18.8249 BFGS: 374 18:17:17 -706.441349 18.8403 BFGS: 375 18:17:18 -706.692954 18.8538 BFGS: 376 18:17:18 -706.944002 18.8655 BFGS: 377 18:17:18 -707.194517 18.8784 BFGS: 378 18:17:18 -707.444141 18.8865 BFGS: 379 18:17:19 -707.693132 18.8930 BFGS: 380 18:17:19 -707.941499 18.8990 BFGS: 381 18:17:20 -708.189015 18.9016 BFGS: 382 18:17:20 -708.435661 18.9032 BFGS: 383 18:17:21 -708.681485 18.9027 BFGS: 384 18:17:21 -708.926440 18.9010 BFGS: 385 18:17:22 -709.170467 18.8961 BFGS: 386 18:17:22 -709.413443 18.8897 BFGS: 387 18:17:23 -709.655388 18.8862 BFGS: 388 18:17:23 -709.895993 18.8765 BFGS: 389 18:17:24 -710.135373 18.8642 BFGS: 390 18:17:24 -710.373370 18.8508 BFGS: 391 18:17:24 -710.610076 18.8414 BFGS: 392 18:17:25 -710.845068 18.8239 BFGS: 393 18:17:25 -711.078492 18.8051 BFGS: 394 18:17:25 -711.310432 18.7934 BFGS: 395 18:17:26 -711.540424 18.7755 BFGS: 396 18:17:26 -711.768828 18.7508 BFGS: 397 18:17:26 -711.995492 18.7248 BFGS: 398 18:17:27 -712.220372 18.6970 BFGS: 399 18:17:27 -712.443386 18.6669 BFGS: 400 18:17:28 -712.664376 18.6358 BFGS: 401 18:17:28 -712.883349 18.6029 BFGS: 402 18:17:28 -713.100321 18.5703 BFGS: 403 18:17:29 -713.314543 18.5348 BFGS: 404 18:17:29 -713.526571 18.4973 BFGS: 405 18:17:30 -713.736332 18.4580 BFGS: 406 18:17:30 -713.943847 18.4215 BFGS: 407 18:17:30 -714.148813 18.3787 BFGS: 408 18:17:31 -714.351441 18.3387 BFGS: 409 18:17:31 -714.550923 18.2939 BFGS: 410 18:17:32 -714.747963 18.2454 BFGS: 411 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18:19:04 -759.639964 25.5502 BFGS: 718 18:19:04 -759.651199 25.4867 BFGS: 719 18:19:05 -759.660965 25.4509 BFGS: 720 18:19:05 -759.669739 25.4574 BFGS: 721 18:19:05 -759.677237 25.5469 BFGS: 722 18:19:06 -759.684634 25.7337 BFGS: 723 18:19:06 -759.691742 26.0232 BFGS: 724 18:19:07 -759.695732 26.2247 BFGS: 725 18:19:07 -759.697838 26.3306 BFGS: 726 18:19:07 -759.699157 26.3661 BFGS: 727 18:19:07 -759.700539 26.3932 BFGS: 728 18:19:08 -759.702471 26.3946 BFGS: 729 18:19:08 -759.704896 26.4179 BFGS: 730 18:19:08 -759.706820 26.4097 BFGS: 731 18:19:09 -759.707977 26.4566 BFGS: 732 18:19:09 -759.708842 26.4954 BFGS: 733 18:19:09 -759.709675 26.5746 BFGS: 734 18:19:10 -759.710231 26.6431 BFGS: 735 18:19:10 -759.710503 26.6827 BFGS: 736 18:19:10 -759.710646 26.7000 BFGS: 737 18:19:11 -759.710733 26.7087 BFGS: 738 18:19:11 -759.710791 26.7112 BFGS: 739 18:19:11 -759.710836 26.7097 BFGS: 740 18:19:11 -759.710864 26.7054 BFGS: 741 18:19:11 -759.710881 26.7001 BFGS: 742 18:19:11 -759.710893 26.6951 BFGS: 743 18:19:11 -759.710901 26.6910 BFGS: 744 18:19:12 -759.710906 26.6888 BFGS: 745 18:19:12 -759.710908 26.6882 BFGS: 746 18:19:12 -759.710910 26.6884 BFGS: 747 18:19:12 -759.710910 26.6889 BFGS: 748 18:19:12 -759.710910 26.6893 BFGS: 749 18:19:13 -759.710910 26.6899 BFGS: 750 18:19:13 -759.710910 26.6899 BFGS: 751 18:19:13 -759.710910 26.6905 BFGS: 752 18:19:13 -759.710910 26.6907 BFGS: 753 18:19:13 -759.710911 26.6913 BFGS: 754 18:19:13 -759.710911 26.6921 BFGS: 755 18:19:14 -759.710912 26.6933 BFGS: 756 18:19:14 -759.710915 26.6952 BFGS: 757 18:19:14 -759.710922 26.6984 BFGS: 758 18:19:14 -759.710942 26.7033 BFGS: 759 18:19:14 -759.710992 26.7114 BFGS: 760 18:19:14 -759.711124 26.7244 BFGS: 761 18:19:14 -759.711470 26.7453 BFGS: 762 18:19:14 -759.712374 26.7788 BFGS: 763 18:19:15 -759.714759 26.8322 BFGS: 764 18:19:15 -759.721020 26.9168 BFGS: 765 18:19:15 -759.735978 27.0307 BFGS: 766 18:19:15 -759.780051 27.2331 BFGS: 767 18:19:15 -759.863500 27.4219 BFGS: 768 18:19:15 -759.999888 27.5729 BFGS: 769 18:19:16 -760.201859 27.6889 BFGS: 770 18:19:16 -760.481146 27.7508 BFGS: 771 18:19:16 -760.842866 27.7661 BFGS: 772 18:19:16 -761.291048 27.7280 BFGS: 773 18:19:16 -761.826514 27.6393 BFGS: 774 18:19:17 -762.439257 27.5040 BFGS: 775 18:19:17 -763.117757 27.3251 BFGS: 776 18:19:17 -763.866606 27.0969 BFGS: 777 18:19:18 -764.675167 26.8233 BFGS: 778 18:19:18 -765.532389 26.5032 BFGS: 779 18:19:18 -766.420622 26.1480 BFGS: 780 18:19:18 -767.332686 25.7481 BFGS: 781 18:19:19 -768.243951 25.3224 BFGS: 782 18:19:19 -769.147200 24.8656 BFGS: 783 18:19:19 -770.035620 24.3778 BFGS: 784 18:19:20 -770.892684 23.8787 BFGS: 785 18:19:20 -771.726177 23.3471 BFGS: 786 18:19:20 -772.522004 22.8027 BFGS: 787 18:19:21 -773.284549 22.2523 BFGS: 788 18:19:21 -774.032269 21.6711 BFGS: 789 18:19:21 -774.731211 21.0913 BFGS: 790 18:19:21 -775.384597 20.5259 BFGS: 791 18:19:22 -776.008973 19.9454 BFGS: 792 18:19:22 -776.594390 19.3736 BFGS: 793 18:19:22 -777.146761 18.8150 BFGS: 794 18:19:22 -777.665266 18.2451 BFGS: 795 18:19:23 -778.152160 17.6922 BFGS: 796 18:19:23 -778.607992 17.1429 BFGS: 797 18:19:23 -779.034005 16.6115 BFGS: 798 18:19:23 -779.431364 16.0891 BFGS: 799 18:19:23 -779.799689 15.5924 BFGS: 800 18:19:24 -780.144071 15.1002 BFGS: 801 18:19:24 -780.465508 14.6267 BFGS: 802 18:19:24 -780.764990 14.1643 BFGS: 803 18:19:24 -781.044277 13.7204 BFGS: 804 18:19:25 -781.304471 13.2882 BFGS: 805 18:19:25 -781.547386 12.8738 BFGS: 806 18:19:25 -781.774828 12.4739 BFGS: 807 18:19:25 -781.985795 12.0855 BFGS: 808 18:19:26 -782.183746 11.7131 BFGS: 809 18:19:26 -782.368742 11.3511 BFGS: 810 18:19:26 -782.542283 11.0043 BFGS: 811 18:19:26 -782.704765 10.6672 BFGS: 812 18:19:27 -782.857453 10.3435 BFGS: 813 18:19:27 -782.999470 10.0330 BFGS: 814 18:19:27 -783.134468 9.7343 BFGS: 815 18:19:27 -783.261002 9.4410 BFGS: 816 18:19:27 -783.378818 9.1722 BFGS: 817 18:19:28 -783.490443 8.9007 BFGS: 818 18:19:28 -783.596872 8.6443 BFGS: 819 18:19:28 -783.696970 8.3885 BFGS: 820 18:19:28 -783.792426 8.1491 BFGS: 821 18:19:29 -783.882081 7.9089 BFGS: 822 18:19:29 -783.967827 7.6862 BFGS: 823 18:19:29 -784.048294 7.4614 BFGS: 824 18:19:29 -784.125581 7.2603 BFGS: 825 18:19:30 -784.197834 7.0469 BFGS: 826 18:19:30 -784.264535 6.8730 BFGS: 827 18:19:30 -784.330441 6.6790 BFGS: 828 18:19:30 -784.393223 6.4966 BFGS: 829 18:19:30 -784.452838 6.3160 BFGS: 830 18:19:31 -784.510241 6.1468 BFGS: 831 18:19:31 -784.564388 5.9780 BFGS: 832 18:19:31 -784.616555 5.8189 BFGS: 833 18:19:31 -784.665880 5.6608 BFGS: 834 18:19:31 -784.713610 5.5123 BFGS: 835 18:19:32 -784.758616 5.3642 BFGS: 836 18:19:32 -784.802319 5.2259 BFGS: 837 18:19:32 -784.843462 5.0875 BFGS: 838 18:19:32 -784.883539 4.9620 BFGS: 839 18:19:32 -784.921219 4.9423 BFGS: 840 18:19:32 -784.958040 4.9219 BFGS: 841 18:19:33 -784.992603 4.9031 BFGS: 842 18:19:33 -785.026501 4.8831 BFGS: 843 18:19:33 -785.058251 4.8661 BFGS: 844 18:19:33 -785.090024 4.8453 BFGS: 845 18:19:33 -785.118815 4.8290 BFGS: 846 18:19:34 -785.148148 4.8089 BFGS: 847 18:19:34 -785.174779 4.7935 BFGS: 848 18:19:34 -785.201751 4.7739 BFGS: 849 18:19:34 -785.226437 4.7590 BFGS: 850 18:19:34 -785.251262 4.7402 BFGS: 851 18:19:34 -785.274155 4.7258 BFGS: 852 18:19:35 -785.297056 4.7076 BFGS: 853 18:19:35 -785.318281 4.6937 BFGS: 854 18:19:35 -785.339456 4.6762 BFGS: 855 18:19:35 -785.359130 4.6617 BFGS: 856 18:19:35 -785.378447 4.6465 BFGS: 857 18:19:35 -785.396950 4.6321 BFGS: 858 18:19:36 -785.414914 4.6174 BFGS: 859 18:19:36 -785.432071 4.6037 BFGS: 860 18:19:36 -785.448743 4.5893 BFGS: 861 18:19:36 -785.464635 4.5762 BFGS: 862 18:19:36 -785.480123 4.5621 BFGS: 863 18:19:37 -785.494823 4.5498 BFGS: 864 18:19:37 -785.509236 4.5357 BFGS: 865 18:19:37 -785.522798 4.5245 BFGS: 866 18:19:37 -785.536257 4.5100 BFGS: 867 18:19:37 -785.548705 4.5004 BFGS: 868 18:19:37 -785.561341 4.4848 BFGS: 869 18:19:38 -785.572690 4.4775 BFGS: 870 18:19:38 -785.584577 4.4604 BFGS: 871 18:19:38 -785.594967 4.4547 BFGS: 872 18:19:38 -785.605947 4.4382 BFGS: 873 18:19:38 -785.615649 4.4319 BFGS: 874 18:19:38 -785.625623 4.4182 BFGS: 875 18:19:38 -785.634844 4.4098 BFGS: 876 18:19:38 -785.643808 4.3989 BFGS: 877 18:19:39 -785.652360 4.3899 BFGS: 878 18:19:39 -785.660612 4.3796 BFGS: 879 18:19:39 -785.668503 4.3706 BFGS: 880 18:19:39 -785.676087 4.3610 BFGS: 881 18:19:39 -785.683344 4.3522 BFGS: 882 18:19:39 -785.690305 4.3451 BFGS: 883 18:19:40 -785.697113 4.3335 BFGS: 884 18:19:40 -785.703385 4.3263 BFGS: 885 18:19:40 -785.709586 4.3161 BFGS: 886 18:19:40 -785.715294 4.3096 BFGS: 887 18:19:41 -785.720941 4.2996 BFGS: 888 18:19:41 -785.726114 4.2938 BFGS: 889 18:19:41 -785.731241 4.2837 BFGS: 890 18:19:41 -785.735911 4.2786 BFGS: 891 18:19:41 -785.740542 4.2685 BFGS: 892 18:19:42 -785.744740 4.2639 BFGS: 893 18:19:42 -785.748897 4.2540 BFGS: 894 18:19:42 -785.752654 4.2497 BFGS: 895 18:19:42 -785.756356 4.2401 BFGS: 896 18:19:42 -785.759699 4.2358 BFGS: 897 18:19:43 -785.762970 4.2267 BFGS: 898 18:19:43 -785.765921 4.2235 BFGS: 899 18:19:43 -785.768834 4.2125 BFGS: 900 18:19:43 -785.771380 4.2097 BFGS: 901 18:19:43 -785.773867 4.2004 BFGS: 902 18:19:44 -785.776074 4.2044 BFGS: 903 18:19:44 -785.778180 4.2076 BFGS: 904 18:19:44 -785.780058 4.2109 BFGS: 905 18:19:44 -785.781814 4.2140 BFGS: 906 18:19:44 -785.783370 4.2170 BFGS: 907 18:19:45 -785.784797 4.2198 BFGS: 908 18:19:45 -785.786039 4.2226 BFGS: 909 18:19:45 -785.787151 4.2252 BFGS: 910 18:19:45 -785.788086 4.2277 BFGS: 911 18:19:45 -785.788896 4.2301 BFGS: 912 18:19:46 -785.789531 4.2324 BFGS: 913 18:19:46 -785.790046 4.2345 BFGS: 914 18:19:46 -785.790381 4.2364 BFGS: 915 18:19:46 -785.790559 4.2368 BFGS: 916 18:19:46 -785.790649 4.2365 BFGS: 917 18:19:47 -785.790726 4.2334 BFGS: 918 18:19:47 -785.790809 4.2263 BFGS: 919 18:19:47 -785.790855 4.2183 BFGS: 920 18:19:47 -785.790880 4.2115 BFGS: 921 18:19:48 -785.790898 4.2039 BFGS: 922 18:19:48 -785.790914 4.1949 BFGS: 923 18:19:48 -785.790929 4.1847 BFGS: 924 18:19:48 -785.790937 4.1789 BFGS: 925 18:19:48 -785.790941 4.1766 BFGS: 926 18:19:49 -785.790943 4.1764 BFGS: 927 18:19:49 -785.790944 4.1763 BFGS: 928 18:19:49 -785.790944 4.1763 BFGS: 929 18:19:49 -785.790944 4.1762 BFGS: 930 18:19:50 -785.790945 4.1759 BFGS: 931 18:19:50 -785.790945 4.1757 BFGS: 932 18:19:50 -785.790945 4.1755 BFGS: 933 18:19:50 -785.790945 4.1754 BFGS: 934 18:19:50 -785.790945 4.1753 BFGS: 935 18:19:51 -785.790945 4.1753 BFGS: 936 18:19:51 -785.790945 4.1753 BFGS: 937 18:19:51 -785.790945 4.1753 BFGS: 938 18:19:51 -785.790945 4.1753 BFGS: 939 18:19:51 -785.790945 4.1753 BFGS: 940 18:19:52 -785.790945 4.1753 BFGS: 941 18:19:52 -785.790945 4.1753 BFGS: 942 18:19:52 -785.790946 4.1753 BFGS: 943 18:19:52 -785.790949 4.1754 BFGS: 944 18:19:52 -785.790957 4.1754 BFGS: 945 18:19:52 -785.790976 4.1755 BFGS: 946 18:19:52 -785.791026 4.1756 BFGS: 947 18:19:53 -785.791159 4.1757 BFGS: 948 18:19:53 -785.791505 4.1757 BFGS: 949 18:19:53 -785.792411 4.1753 BFGS: 950 18:19:53 -785.794778 4.1735 BFGS: 951 18:19:53 -785.799111 4.1732 BFGS: 952 18:19:54 -785.806273 4.1889 BFGS: 953 18:19:54 -785.817016 4.1995 BFGS: 954 18:19:54 -785.831851 4.2084 BFGS: 955 18:19:54 -785.851454 4.2108 BFGS: 956 18:19:54 -785.875660 4.2084 BFGS: 957 18:19:55 -785.905146 4.2002 BFGS: 958 18:19:55 -785.939993 4.1861 BFGS: 959 18:19:55 -785.980522 4.1655 BFGS: 960 18:19:55 -786.026834 4.1381 BFGS: 961 18:19:55 -786.079109 4.1014 BFGS: 962 18:19:56 -786.134895 4.0637 BFGS: 963 18:19:56 -786.202692 4.0142 BFGS: 964 18:19:56 -786.271397 3.9820 BFGS: 965 18:19:56 -786.347399 3.9563 BFGS: 966 18:19:57 -786.435324 3.9164 BFGS: 967 18:19:57 -786.522347 3.8669 BFGS: 968 18:19:57 -786.620151 3.8031 BFGS: 969 18:19:57 -786.712614 3.7253 BFGS: 970 18:19:57 -786.817123 3.6370 BFGS: 971 18:19:57 -786.921078 3.5326 BFGS: 972 18:19:57 -787.028058 3.4106 BFGS: 973 18:19:58 -787.133170 3.2751 BFGS: 974 18:19:58 -787.240844 3.1328 BFGS: 975 18:19:58 -787.341227 2.9723 BFGS: 976 18:19:58 -787.447894 2.7952 BFGS: 977 18:19:58 -787.537345 2.6035 BFGS: 978 18:19:58 -787.628405 2.4106 BFGS: 979 18:19:59 -787.699100 2.2232 BFGS: 980 18:19:59 -787.781154 1.9998 BFGS: 981 18:19:59 -787.829512 1.8174 BFGS: 982 18:19:59 -787.900805 1.5861 BFGS: 983 18:19:59 -787.927138 1.4262 BFGS: 984 18:19:59 -787.980300 1.2033 BFGS: 985 18:19:59 -787.996223 1.0547 BFGS: 986 18:19:59 -788.018580 0.8719 BFGS: 987 18:19:59 -788.030544 0.7270 BFGS: 988 18:19:59 -788.040957 0.5865 BFGS: 989 18:20:00 -788.048481 0.4505 BFGS: 990 18:20:00 -788.054035 0.3479 BFGS: 991 18:20:00 -788.057938 0.2728 BFGS: 992 18:20:00 -788.060714 0.2037 BFGS: 993 18:20:00 -788.062768 0.1415 BFGS: 994 18:20:00 -788.064532 0.0955 BFGS: 995 18:20:00 -788.066100 0.1024 BFGS: 996 18:20:00 -788.067538 0.0909 BFGS: 997 18:20:00 -788.068186 0.0711 BFGS: 998 18:20:01 -788.068384 0.0296 BFGS: 999 18:20:01 -788.068428 0.0115 BFGS: 1000 18:20:01 -788.068434 0.0011 BFGS: 1001 18:20:01 -788.068434 0.0003 BFGS: 1002 18:20:01 -788.068434 0.0001 BFGS: 1003 18:20:01 -788.068434 0.0000 BFGS: 1004 18:20:01 -788.068434 0.0000 BFGS: 1005 18:20:02 -788.068434 0.0000 BFGS: 1006 18:20:02 -788.068434 0.0000 BFGS: 1007 18:20:02 -788.068434 0.0000 BFGS: 1008 18:20:02 -788.068434 0.0000 Minimization converged after 1008 steps. Maximum force component: 8.884000916329148e-09 eV/Angstrom Maximum stress component: 1.8746313445213987e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.59822021e-16 5.36405525e-01 2.50000000e-01] [5.00000000e-01 3.64055248e-02 2.50000000e-01] [2.63373945e-15 4.63594475e-01 7.50000000e-01] [5.00000000e-01 9.63594475e-01 7.50000000e-01] [9.94943037e-02 2.70698592e-01 3.88730834e-01] [9.00505696e-01 2.70698592e-01 1.11269166e-01] [5.99494304e-01 7.70698592e-01 3.88730834e-01] [4.00505696e-01 7.70698592e-01 1.11269166e-01] [9.00505696e-01 7.29301408e-01 6.11269166e-01] [9.94943037e-02 7.29301408e-01 8.88730834e-01] [4.00505696e-01 2.29301408e-01 6.11269166e-01] [5.99494304e-01 2.29301408e-01 8.88730834e-01] [7.90316806e-01 3.87698928e-01 1.39474458e-01] [2.09683194e-01 3.87698928e-01 3.60525542e-01] [2.90316806e-01 8.87698928e-01 1.39474458e-01] [7.09683194e-01 8.87698928e-01 3.60525542e-01] [2.09683194e-01 6.12301072e-01 8.60525542e-01] [7.90316806e-01 6.12301072e-01 6.39474458e-01] [7.09683194e-01 1.12301072e-01 8.60525542e-01] [2.90316806e-01 1.12301072e-01 6.39474458e-01] [1.96310111e-01 9.27292226e-01 2.96119687e-01] [8.03689889e-01 9.27292226e-01 2.03880313e-01] [6.96310111e-01 4.27292226e-01 2.96119687e-01] [3.03689889e-01 4.27292226e-01 2.03880313e-01] [8.03689889e-01 7.27077743e-02 7.03880313e-01] [1.96310111e-01 7.27077743e-02 7.96119687e-01] [3.03689889e-01 5.72707774e-01 7.03880313e-01] [6.96310111e-01 5.72707774e-01 7.96119687e-01]] cellpar = Cell([[8.436021976772139, 8.223026084287867e-17, -2.3240838935531998], [-2.9817833510379135e-17, 4.519911446555417, 1.5326648158501523e-18], [-6.329497755197372, -4.877662777639261e-17, 6.242103816511341]]) forces = [[ 3.25100507e-26 -4.89572832e-09 -1.71876936e-27] [ 3.25100507e-26 -4.89572832e-09 -1.71876936e-27] [-3.25100507e-26 4.89572832e-09 1.71876936e-27] [-3.25225335e-26 4.89572832e-09 1.73107973e-27] [-8.88400092e-09 5.06296849e-09 -4.15367726e-09] [ 8.88400092e-09 5.06296849e-09 4.15367726e-09] [-8.88400092e-09 5.06296849e-09 -4.15367726e-09] [ 8.88400092e-09 5.06296849e-09 4.15367726e-09] [ 8.88400092e-09 -5.06296849e-09 4.15367726e-09] [-8.88400092e-09 -5.06296849e-09 -4.15367726e-09] [ 8.88400092e-09 -5.06296849e-09 4.15367726e-09] [-8.88400092e-09 -5.06296849e-09 -4.15367726e-09] [ 2.53365731e-09 -2.75327588e-09 -5.19532829e-10] [-2.53365731e-09 -2.75327588e-09 5.19532829e-10] [ 2.53365731e-09 -2.75327588e-09 -5.19532829e-10] [-2.53365731e-09 -2.75327588e-09 5.19532829e-10] [-2.53365731e-09 2.75327588e-09 5.19532829e-10] [ 2.53365731e-09 2.75327588e-09 -5.19532829e-10] [-2.53365731e-09 2.75327588e-09 5.19532829e-10] [ 2.53365731e-09 2.75327588e-09 -5.19532829e-10] [-2.08645538e-09 -2.24007947e-09 8.17195056e-09] [ 2.08645538e-09 -2.24007947e-09 -8.17195056e-09] [-2.08645538e-09 -2.24007947e-09 8.17195056e-09] [ 2.08645538e-09 -2.24007947e-09 -8.17195056e-09] [ 2.08645538e-09 2.24007947e-09 -8.17195056e-09] [-2.08645538e-09 2.24007947e-09 8.17195056e-09] [ 2.08645538e-09 2.24007947e-09 -8.17195056e-09] [-2.08645538e-09 2.24007947e-09 8.17195056e-09]] stress = [ 5.28424646e-11 1.54069917e-10 -1.87463134e-10 6.74158280e-26 -4.02250639e-11 7.28612491e-27] energy per atom = -28.145301230723828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0