element(s): ['O', 'V'] AFLOW prototype label: A5B3_mC32_15_e2f_cf Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.5124', '0.46665842', '0.99049694', '140.7383', '0.52397864', '0.69845723', '0.011298779', '0.11570592', '0.61485696', '0.50538381', '0.99102232', '0.083605883', '0.71768165', '0.66289731'] Parameter values for parameter set 1: ['10.1963', '0.5074684', '0.97349038', '138.8868', '0.55560729', '0.27787167', '0.095953827', '0.83462379', '0.38600498', '0.59811982', '0.056524622', '0.34253976', '0.74753915', '0.22288388'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0. 0.22602136 0.25 ] [0.16724869 0.26129878 0.21879146] [0.12616536 0.75538381 0.2613084 ] [0. 0. 0. ] [0.82929143 0.46768165 0.99568554]] spacegroup = 15 cell = [[14.3243, 0, 0], [0, 4.9057, 0], [-5.1029952588339, 0, 4.8360489698016]] ========================================= Step Time Energy fmax BFGS: 0 18:13:28 -314.746224 133.4929 BFGS: 1 18:13:28 -361.991192 73.8874 BFGS: 2 18:13:28 -402.250196 73.6353 BFGS: 3 18:13:28 -427.587435 69.0992 BFGS: 4 18:13:28 -447.889370 61.5821 BFGS: 5 18:13:28 -464.071331 55.0410 BFGS: 6 18:13:28 -477.703256 49.4784 BFGS: 7 18:13:28 -489.370884 43.8873 BFGS: 8 18:13:29 -499.605580 38.6625 BFGS: 9 18:13:29 -508.252581 33.5614 BFGS: 10 18:13:29 -515.697874 28.6491 BFGS: 11 18:13:29 -522.189440 23.3902 BFGS: 12 18:13:29 -528.015782 18.0835 BFGS: 13 18:13:29 -533.242230 13.1252 BFGS: 14 18:13:29 -537.697601 9.8341 BFGS: 15 18:13:29 -541.267600 10.2468 BFGS: 16 18:13:29 -544.155295 9.0105 BFGS: 17 18:13:30 -546.466180 9.7015 BFGS: 18 18:13:30 -548.125159 8.3810 BFGS: 19 18:13:30 -549.561483 8.7574 BFGS: 20 18:13:30 -550.985365 9.2129 BFGS: 21 18:13:30 -552.445053 9.6793 BFGS: 22 18:13:30 -554.167468 10.1111 BFGS: 23 18:13:30 -556.510295 10.4554 BFGS: 24 18:13:30 -559.893519 10.6925 BFGS: 25 18:13:30 -563.096118 10.8576 BFGS: 26 18:13:31 -564.601138 11.0683 BFGS: 27 18:13:31 -566.202940 11.0661 BFGS: 28 18:13:31 -567.758551 10.6201 BFGS: 29 18:13:32 -569.359876 10.0787 BFGS: 30 18:13:33 -570.953446 9.4677 BFGS: 31 18:13:33 -572.464492 8.8655 BFGS: 32 18:13:34 -573.918036 8.2643 BFGS: 33 18:13:35 -575.333580 7.6722 BFGS: 34 18:13:36 -576.722374 7.0809 BFGS: 35 18:13:36 -578.088364 6.5150 BFGS: 36 18:13:36 -579.433962 5.9946 BFGS: 37 18:13:36 -580.761743 5.9219 BFGS: 38 18:13:37 -582.071579 5.8664 BFGS: 39 18:13:37 -583.365321 6.1985 BFGS: 40 18:13:38 -584.641515 6.9961 BFGS: 41 18:13:38 -585.901655 7.8125 BFGS: 42 18:13:38 -587.147693 8.6457 BFGS: 43 18:13:38 -588.382180 9.4993 BFGS: 44 18:13:38 -589.605864 10.3674 BFGS: 45 18:13:38 -590.823650 11.2541 BFGS: 46 18:13:38 -592.035518 12.1599 BFGS: 47 18:13:38 -593.246579 13.0856 BFGS: 48 18:13:38 -594.458450 14.0325 BFGS: 49 18:13:39 -595.674423 15.0002 BFGS: 50 18:13:39 -596.893976 15.9906 BFGS: 51 18:13:39 -598.121585 17.0068 BFGS: 52 18:13:39 -599.356935 18.0459 BFGS: 53 18:13:39 -600.601697 19.1077 BFGS: 54 18:13:40 -601.856023 20.1934 BFGS: 55 18:13:40 -603.120207 21.3067 BFGS: 56 18:13:40 -604.390928 22.4392 BFGS: 57 18:13:40 -605.666267 23.5910 BFGS: 58 18:13:41 -606.945210 24.8242 BFGS: 59 18:13:41 -608.226949 26.3762 BFGS: 60 18:13:42 -609.509410 27.9506 BFGS: 61 18:13:42 -610.793664 29.5435 BFGS: 62 18:13:43 -612.079679 31.1448 BFGS: 63 18:13:44 -613.374415 32.7848 BFGS: 64 18:13:44 -614.675472 34.4170 BFGS: 65 18:13:45 -615.983016 36.0518 BFGS: 66 18:13:45 -617.298899 37.6695 BFGS: 67 18:13:46 -618.624722 39.2621 BFGS: 68 18:13:47 -619.947077 40.8187 BFGS: 69 18:13:47 -621.266812 42.3333 BFGS: 70 18:13:48 -622.588406 43.7976 BFGS: 71 18:13:48 -623.915981 45.2157 BFGS: 72 18:13:48 -625.254502 46.5842 BFGS: 73 18:13:49 -626.608660 47.8977 BFGS: 74 18:13:49 -627.975905 49.1485 BFGS: 75 18:13:50 -629.376714 50.3482 BFGS: 76 18:13:51 -630.837471 51.4783 BFGS: 77 18:13:52 -632.388271 52.5303 BFGS: 78 18:13:52 -634.066773 53.5111 BFGS: 79 18:13:53 -635.906569 54.3958 BFGS: 80 18:13:53 -637.937483 55.1661 BFGS: 81 18:13:54 -640.180805 55.7979 BFGS: 82 18:13:54 -642.622014 56.2583 BFGS: 83 18:13:55 -645.217659 56.5377 BFGS: 84 18:13:56 -647.881245 56.6582 BFGS: 85 18:13:56 -650.292849 56.5052 BFGS: 86 18:13:56 -652.350293 56.1535 BFGS: 87 18:13:57 -654.047609 55.6443 BFGS: 88 18:13:58 -655.418060 55.0424 BFGS: 89 18:13:58 -656.533571 54.4087 BFGS: 90 18:13:59 -657.476451 53.7855 BFGS: 91 18:13:59 -658.314758 53.1797 BFGS: 92 18:13:59 -659.093945 52.5993 BFGS: 93 18:14:00 -659.842106 52.0376 BFGS: 94 18:14:01 -660.575122 51.4903 BFGS: 95 18:14:01 -661.301834 50.9527 BFGS: 96 18:14:01 -662.025002 50.4242 BFGS: 97 18:14:02 -662.747669 49.9011 BFGS: 98 18:14:02 -663.471240 49.3795 BFGS: 99 18:14:03 -664.194954 48.8613 BFGS: 100 18:14:03 -664.919883 48.3391 BFGS: 101 18:14:04 -665.645401 47.8265 BFGS: 102 18:14:04 -666.371211 47.3154 BFGS: 103 18:14:04 -667.098181 46.7990 BFGS: 104 18:14:05 -667.824171 46.2934 BFGS: 105 18:14:05 -668.550199 45.7887 BFGS: 106 18:14:05 -669.275725 45.2877 BFGS: 107 18:14:06 -670.000689 44.7905 BFGS: 108 18:14:06 -670.725778 44.2960 BFGS: 109 18:14:07 -671.450059 43.8062 BFGS: 110 18:14:07 -672.174321 43.3191 BFGS: 111 18:14:08 -672.898591 42.8363 BFGS: 112 18:14:08 -673.622570 42.3584 BFGS: 113 18:14:09 -674.346732 41.8863 BFGS: 114 18:14:09 -675.071056 41.4190 BFGS: 115 18:14:10 -675.795950 40.9522 BFGS: 116 18:14:10 -676.522632 40.4969 BFGS: 117 18:14:11 -677.250372 40.0450 BFGS: 118 18:14:11 -677.979195 39.6009 BFGS: 119 18:14:11 -678.709596 39.1621 BFGS: 120 18:14:12 -679.441886 38.7350 BFGS: 121 18:14:12 -680.176195 38.3088 BFGS: 122 18:14:13 -680.912840 37.8942 BFGS: 123 18:14:13 -681.653158 37.4831 BFGS: 124 18:14:14 -682.396510 37.0823 BFGS: 125 18:14:14 -683.145184 36.6868 BFGS: 126 18:14:15 -683.899806 36.3015 BFGS: 127 18:14:15 -684.661200 35.9214 BFGS: 128 18:14:16 -685.430306 35.5446 BFGS: 129 18:14:16 -686.208008 35.1762 BFGS: 130 18:14:17 -686.995910 34.8138 BFGS: 131 18:14:17 -687.795399 34.4575 BFGS: 132 18:14:18 -688.607243 34.1145 BFGS: 133 18:14:19 -689.433677 33.7777 BFGS: 134 18:14:19 -690.275758 33.4521 BFGS: 135 18:14:20 -691.134728 33.1405 BFGS: 136 18:14:20 -692.008232 32.8494 BFGS: 137 18:14:21 -692.890974 32.5868 BFGS: 138 18:14:21 -693.816194 32.2966 BFGS: 139 18:14:21 -694.836771 31.9738 BFGS: 140 18:14:22 -696.036956 31.5450 BFGS: 141 18:14:22 -697.561325 30.9883 BFGS: 142 18:14:23 -699.589661 30.1867 BFGS: 143 18:14:23 -702.232011 29.3282 BFGS: 144 18:14:23 -705.555338 28.2516 BFGS: 145 18:14:24 -709.657461 27.2843 BFGS: 146 18:14:25 -714.395867 26.9190 BFGS: 147 18:14:26 -719.607273 27.3753 BFGS: 148 18:14:26 -724.951951 27.4367 BFGS: 149 18:14:27 -730.073769 26.8566 BFGS: 150 18:14:28 -734.317033 25.7689 BFGS: 151 18:14:28 -737.868004 24.3657 BFGS: 152 18:14:29 -740.869857 22.7877 BFGS: 153 18:14:29 -743.393195 21.1184 BFGS: 154 18:14:30 -745.479481 19.3926 BFGS: 155 18:14:31 -747.170712 17.6205 BFGS: 156 18:14:31 -748.359552 16.0692 BFGS: 157 18:14:32 -749.207535 14.7739 BFGS: 158 18:14:32 -749.837368 13.7167 BFGS: 159 18:14:33 -750.325258 12.8583 BFGS: 160 18:14:33 -750.716218 12.1429 BFGS: 161 18:14:34 -751.037868 11.5365 BFGS: 162 18:14:34 -751.308910 10.9914 BFGS: 163 18:14:35 -751.542670 10.4833 BFGS: 164 18:14:36 -751.748944 9.9871 BFGS: 165 18:14:36 -751.915789 9.5449 BFGS: 166 18:14:36 -752.051659 9.1641 BFGS: 167 18:14:37 -752.169997 8.8320 BFGS: 168 18:14:38 -752.278756 8.5408 BFGS: 169 18:14:38 -752.382407 8.2855 BFGS: 170 18:14:38 -752.483357 8.0622 BFGS: 171 18:14:39 -752.582833 7.8675 BFGS: 172 18:14:39 -752.681494 7.7002 BFGS: 173 18:14:40 -752.779537 7.5569 BFGS: 174 18:14:41 -752.876926 7.4326 BFGS: 175 18:14:41 -752.973514 7.3281 BFGS: 176 18:14:41 -753.069163 7.2394 BFGS: 177 18:14:42 -753.163764 7.1658 BFGS: 178 18:14:43 -753.257060 7.1072 BFGS: 179 18:14:43 -753.348855 7.0628 BFGS: 180 18:14:44 -753.438909 7.0272 BFGS: 181 18:14:44 -753.527320 7.0040 BFGS: 182 18:14:45 -753.613963 6.9916 BFGS: 183 18:14:45 -753.698635 6.9888 BFGS: 184 18:14:46 -753.781279 6.9932 BFGS: 185 18:14:46 -753.861699 7.0046 BFGS: 186 18:14:47 -753.939618 7.0182 BFGS: 187 18:14:48 -754.014848 7.0422 BFGS: 188 18:14:49 -754.087651 7.0725 BFGS: 189 18:14:49 -754.157640 7.1046 BFGS: 190 18:14:50 -754.225302 7.1433 BFGS: 191 18:14:50 -754.290562 7.1880 BFGS: 192 18:14:51 -754.353627 7.2381 BFGS: 193 18:14:51 -754.414088 7.2934 BFGS: 194 18:14:52 -754.472269 7.3537 BFGS: 195 18:14:52 -754.528124 7.4151 BFGS: 196 18:14:52 -754.581487 7.4815 BFGS: 197 18:14:53 -754.632689 7.5517 BFGS: 198 18:14:53 -754.681642 7.6268 BFGS: 199 18:14:54 -754.728458 7.7012 BFGS: 200 18:14:54 -754.773419 7.7815 BFGS: 201 18:14:55 -754.816960 7.8640 BFGS: 202 18:14:55 -754.858712 7.9438 BFGS: 203 18:14:56 -754.899364 8.0277 BFGS: 204 18:14:56 -754.938608 8.1119 BFGS: 205 18:14:57 -754.976988 8.1977 BFGS: 206 18:14:57 -755.015103 8.2819 BFGS: 207 18:14:58 -755.052822 8.3676 BFGS: 208 18:14:58 -755.091109 8.4612 BFGS: 209 18:14:58 -755.130096 8.5523 BFGS: 210 18:14:59 -755.170390 8.6713 BFGS: 211 18:15:00 -755.212156 8.7969 BFGS: 212 18:15:00 -755.256174 8.9293 BFGS: 213 18:15:00 -755.302626 9.0692 BFGS: 214 18:15:01 -755.352461 9.2195 BFGS: 215 18:15:02 -755.404656 9.3724 BFGS: 216 18:15:03 -755.460587 9.5352 BFGS: 217 18:15:04 -755.520793 9.7083 BFGS: 218 18:15:05 -755.584040 9.8890 BFGS: 219 18:15:05 -755.651792 10.0828 BFGS: 220 18:15:06 -755.723919 10.2894 BFGS: 221 18:15:06 -755.799457 10.5076 BFGS: 222 18:15:07 -755.879491 10.7412 BFGS: 223 18:15:07 -755.963279 10.9912 BFGS: 224 18:15:07 -756.048310 11.2540 BFGS: 225 18:15:08 -756.133511 11.5191 BFGS: 226 18:15:08 -756.218591 11.7922 BFGS: 227 18:15:08 -756.303161 12.0717 BFGS: 228 18:15:09 -756.387066 12.3579 BFGS: 229 18:15:10 -756.470060 12.6503 BFGS: 230 18:15:10 -756.551498 12.9441 BFGS: 231 18:15:11 -756.631860 13.2420 BFGS: 232 18:15:12 -756.712998 13.5442 BFGS: 233 18:15:12 -756.802940 13.8744 BFGS: 234 18:15:13 -756.920141 14.2892 BFGS: 235 18:15:13 -757.040819 14.7340 BFGS: 236 18:15:14 -757.154098 15.1732 BFGS: 237 18:15:14 -757.263017 15.6311 BFGS: 238 18:15:15 -757.371388 16.0932 BFGS: 239 18:15:15 -757.474967 16.5593 BFGS: 240 18:15:15 -757.576990 17.0292 BFGS: 241 18:15:15 -757.687382 17.5037 BFGS: 242 18:15:16 -757.819648 17.9535 BFGS: 243 18:15:17 -757.972939 18.3905 BFGS: 244 18:15:17 -758.145766 18.8221 BFGS: 245 18:15:17 -758.337295 19.2587 BFGS: 246 18:15:18 -758.548204 19.6971 BFGS: 247 18:15:18 -758.778416 20.1350 BFGS: 248 18:15:19 -759.027034 20.5691 BFGS: 249 18:15:19 -759.291791 20.9954 BFGS: 250 18:15:21 -759.569184 21.4082 BFGS: 251 18:15:21 -759.853774 21.8006 BFGS: 252 18:15:22 -760.137493 22.1690 BFGS: 253 18:15:22 -760.405098 22.5200 BFGS: 254 18:15:23 -760.655206 22.8418 BFGS: 255 18:15:23 -760.886590 23.1283 BFGS: 256 18:15:24 -761.096546 23.3833 BFGS: 257 18:15:25 -761.282806 23.6054 BFGS: 258 18:15:25 -761.446132 23.8013 BFGS: 259 18:15:26 -761.585071 23.9791 BFGS: 260 18:15:26 -761.704219 24.1349 BFGS: 261 18:15:27 -761.804622 24.2839 BFGS: 262 18:15:27 -761.890139 24.4283 BFGS: 263 18:15:27 -761.964358 24.5691 BFGS: 264 18:15:28 -762.030783 24.7140 BFGS: 265 18:15:29 -762.092171 24.8657 BFGS: 266 18:15:29 -762.151994 25.0185 BFGS: 267 18:15:29 -762.211866 25.1818 BFGS: 268 18:15:30 -762.273270 25.3609 BFGS: 269 18:15:31 -762.337060 25.5525 BFGS: 270 18:15:31 -762.403078 25.7614 BFGS: 271 18:15:32 -762.471664 25.9830 BFGS: 272 18:15:32 -762.542762 26.2150 BFGS: 273 18:15:33 -762.616204 26.4560 BFGS: 274 18:15:33 -762.691559 26.7059 BFGS: 275 18:15:34 -762.767716 26.9613 BFGS: 276 18:15:34 -762.843444 27.2108 BFGS: 277 18:15:35 -762.919068 27.4682 BFGS: 278 18:15:35 -762.994774 27.7268 BFGS: 279 18:15:36 -763.071474 27.9780 BFGS: 280 18:15:36 -763.148149 28.2358 BFGS: 281 18:15:36 -763.225604 28.4856 BFGS: 282 18:15:36 -763.303319 28.7381 BFGS: 283 18:15:37 -763.381793 28.9847 BFGS: 284 18:15:37 -763.460849 29.2326 BFGS: 285 18:15:37 -763.541035 29.4760 BFGS: 286 18:15:38 -763.623149 29.7183 BFGS: 287 18:15:38 -763.706808 29.9627 BFGS: 288 18:15:38 -763.792844 30.2036 BFGS: 289 18:15:39 -763.881735 30.4477 BFGS: 290 18:15:39 -763.974315 30.6907 BFGS: 291 18:15:40 -764.071319 30.9386 BFGS: 292 18:15:40 -764.173930 31.1867 BFGS: 293 18:15:41 -764.282883 31.4447 BFGS: 294 18:15:41 -764.399467 31.7047 BFGS: 295 18:15:42 -764.525489 31.9746 BFGS: 296 18:15:42 -764.662370 32.2476 BFGS: 297 18:15:43 -764.812806 32.5388 BFGS: 298 18:15:43 -764.976658 32.8126 BFGS: 299 18:15:43 -765.156185 33.0911 BFGS: 300 18:15:44 -765.339633 33.2814 BFGS: 301 18:15:44 -765.511371 33.4139 BFGS: 302 18:15:45 -765.650014 33.3392 BFGS: 303 18:15:45 -765.764101 33.2618 BFGS: 304 18:15:46 -765.851625 33.0686 BFGS: 305 18:15:46 -765.937185 33.0003 BFGS: 306 18:15:46 -766.013031 32.8706 BFGS: 307 18:15:47 -766.092224 32.8113 BFGS: 308 18:15:47 -766.173266 32.7728 BFGS: 309 18:15:48 -766.258307 32.7614 BFGS: 310 18:15:48 -766.346274 32.7738 BFGS: 311 18:15:49 -766.436567 32.7999 BFGS: 312 18:15:49 -766.528137 32.8415 BFGS: 313 18:15:50 -766.620120 32.8918 BFGS: 314 18:15:50 -766.711895 32.9552 BFGS: 315 18:15:50 -766.802601 33.0227 BFGS: 316 18:15:51 -766.891665 33.0966 BFGS: 317 18:15:51 -766.978279 33.1746 BFGS: 318 18:15:52 -767.061969 33.2560 BFGS: 319 18:15:52 -767.142582 33.3389 BFGS: 320 18:15:52 -767.220019 33.4230 BFGS: 321 18:15:52 -767.294087 33.5059 BFGS: 322 18:15:53 -767.365091 33.5885 BFGS: 323 18:15:53 -767.433247 33.6723 BFGS: 324 18:15:54 -767.498857 33.7539 BFGS: 325 18:15:54 -767.562274 33.8311 BFGS: 326 18:15:54 -767.623738 33.9097 BFGS: 327 18:15:55 -767.683621 33.9842 BFGS: 328 18:15:55 -767.742263 34.0552 BFGS: 329 18:15:56 -767.799428 34.1206 BFGS: 330 18:15:56 -767.855771 34.1840 BFGS: 331 18:15:56 -767.911275 34.2427 BFGS: 332 18:15:57 -767.965843 34.2964 BFGS: 333 18:15:57 -768.019483 34.3455 BFGS: 334 18:15:57 -768.072150 34.3894 BFGS: 335 18:15:57 -768.123796 34.4287 BFGS: 336 18:15:58 -768.174195 34.4635 BFGS: 337 18:15:58 -768.223061 34.4929 BFGS: 338 18:15:59 -768.270324 34.5179 BFGS: 339 18:15:59 -768.315806 34.5382 BFGS: 340 18:15:59 -768.359351 34.5544 BFGS: 341 18:16:00 -768.400803 34.5664 BFGS: 342 18:16:00 -768.440030 34.5746 BFGS: 343 18:16:01 -768.476927 34.5794 BFGS: 344 18:16:01 -768.511430 34.5808 BFGS: 345 18:16:01 -768.543533 34.5794 BFGS: 346 18:16:02 -768.573307 34.5753 BFGS: 347 18:16:02 -768.600941 34.5689 BFGS: 348 18:16:02 -768.626792 34.5605 BFGS: 349 18:16:03 -768.651570 34.5503 BFGS: 350 18:16:03 -768.676190 34.5377 BFGS: 351 18:16:04 -768.702483 34.5219 BFGS: 352 18:16:04 -768.733501 34.5072 BFGS: 353 18:16:04 -768.769687 34.4841 BFGS: 354 18:16:05 -768.815714 34.4554 BFGS: 355 18:16:05 -768.876687 34.4061 BFGS: 356 18:16:05 -768.944512 34.3395 BFGS: 357 18:16:06 -769.014725 34.2595 BFGS: 358 18:16:06 -769.085487 34.1809 BFGS: 359 18:16:06 -769.154831 34.1061 BFGS: 360 18:16:07 -769.222391 34.0420 BFGS: 361 18:16:07 -769.288208 33.9864 BFGS: 362 18:16:08 -769.352493 33.9383 BFGS: 363 18:16:08 -769.415461 33.8962 BFGS: 364 18:16:09 -769.477294 33.8591 BFGS: 365 18:16:09 -769.538128 33.8260 BFGS: 366 18:16:09 -769.598065 33.7964 BFGS: 367 18:16:10 -769.657178 33.7698 BFGS: 368 18:16:10 -769.715518 33.7458 BFGS: 369 18:16:11 -769.773118 33.7242 BFGS: 370 18:16:11 -769.830001 33.7046 BFGS: 371 18:16:11 -769.886181 33.6869 BFGS: 372 18:16:12 -769.941665 33.6708 BFGS: 373 18:16:12 -769.996454 33.6562 BFGS: 374 18:16:12 -770.050548 33.6431 BFGS: 375 18:16:13 -770.103944 33.6312 BFGS: 376 18:16:13 -770.156640 33.6204 BFGS: 377 18:16:13 -770.208631 33.6107 BFGS: 378 18:16:14 -770.260344 33.6034 BFGS: 379 18:16:14 -770.311099 33.5958 BFGS: 380 18:16:14 -770.361052 33.5891 BFGS: 381 18:16:15 -770.410222 33.5828 BFGS: 382 18:16:15 -770.458634 33.5772 BFGS: 383 18:16:15 -770.506297 33.5721 BFGS: 384 18:16:16 -770.553216 33.5676 BFGS: 385 18:16:16 -770.599394 33.5636 BFGS: 386 18:16:16 -770.644829 33.5601 BFGS: 387 18:16:17 -770.689523 33.5570 BFGS: 388 18:16:17 -770.733475 33.5543 BFGS: 389 18:16:17 -770.776685 33.5519 BFGS: 390 18:16:18 -770.819153 33.5499 BFGS: 391 18:16:18 -770.860880 33.5483 BFGS: 392 18:16:19 -770.901867 33.5469 BFGS: 393 18:16:19 -770.942114 33.5458 BFGS: 394 18:16:20 -770.981624 33.5449 BFGS: 395 18:16:20 -771.020408 33.5443 BFGS: 396 18:16:21 -771.058755 33.5454 BFGS: 397 18:16:21 -771.096195 33.5457 BFGS: 398 18:16:21 -771.132842 33.5462 BFGS: 399 18:16:22 -771.168725 33.5466 BFGS: 400 18:16:22 -771.203868 33.5472 BFGS: 401 18:16:23 -771.238281 33.5480 BFGS: 402 18:16:23 -771.271973 33.5489 BFGS: 403 18:16:23 -771.304950 33.5500 BFGS: 404 18:16:24 -771.337216 33.5513 BFGS: 405 18:16:24 -771.368775 33.5528 BFGS: 406 18:16:25 -771.399632 33.5545 BFGS: 407 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18:17:56 -854.403550 12.0735 BFGS: 714 18:17:56 -854.404326 12.0741 BFGS: 715 18:17:56 -854.405303 12.0857 BFGS: 716 18:17:57 -854.406451 12.0880 BFGS: 717 18:17:57 -854.407812 12.0856 BFGS: 718 18:17:57 -854.409128 12.0796 BFGS: 719 18:17:57 -854.410417 12.0646 BFGS: 720 18:17:58 -854.411182 12.0505 BFGS: 721 18:17:58 -854.411545 12.0310 BFGS: 722 18:17:58 -854.411794 12.0229 BFGS: 723 18:17:59 -854.412276 12.0067 BFGS: 724 18:17:59 -854.412628 12.0033 BFGS: 725 18:17:59 -854.412924 12.0111 BFGS: 726 18:17:59 -854.413174 12.0329 BFGS: 727 18:18:00 -854.413382 12.0583 BFGS: 728 18:18:00 -854.413520 12.0852 BFGS: 729 18:18:00 -854.413595 12.0955 BFGS: 730 18:18:00 -854.413634 12.0998 BFGS: 731 18:18:01 -854.413654 12.0997 BFGS: 732 18:18:01 -854.413662 12.0994 BFGS: 733 18:18:01 -854.413666 12.0989 BFGS: 734 18:18:01 -854.413667 12.0989 BFGS: 735 18:18:01 -854.413668 12.0985 BFGS: 736 18:18:02 -854.413668 12.0985 BFGS: 737 18:18:02 -854.413670 12.0983 BFGS: 738 18:18:02 -854.413675 12.0975 BFGS: 739 18:18:02 -854.413688 12.0959 BFGS: 740 18:18:02 -854.413722 12.0927 BFGS: 741 18:18:02 -854.413807 12.0867 BFGS: 742 18:18:03 -854.414028 12.0759 BFGS: 743 18:18:03 -854.414601 12.0571 BFGS: 744 18:18:03 -854.416094 12.0247 BFGS: 745 18:18:03 -854.419986 11.9694 BFGS: 746 18:18:03 -854.430083 11.8769 BFGS: 747 18:18:04 -854.449128 11.7731 BFGS: 748 18:18:04 -854.482314 11.6534 BFGS: 749 18:18:04 -854.534332 11.5215 BFGS: 750 18:18:04 -854.611108 11.3757 BFGS: 751 18:18:05 -854.717177 11.2148 BFGS: 752 18:18:05 -854.857459 11.0377 BFGS: 753 18:18:05 -855.035917 10.8447 BFGS: 754 18:18:05 -855.265686 10.6247 BFGS: 755 18:18:06 -855.533747 10.3927 BFGS: 756 18:18:06 -855.867710 10.1286 BFGS: 757 18:18:06 -856.253890 9.8443 BFGS: 758 18:18:06 -856.712196 9.5265 BFGS: 759 18:18:07 -857.234489 9.1825 BFGS: 760 18:18:07 -857.828709 8.7968 BFGS: 761 18:18:07 -858.497100 8.3634 BFGS: 762 18:18:07 -859.203137 7.8952 BFGS: 763 18:18:07 -859.923341 7.3959 BFGS: 764 18:18:07 -860.609749 6.8818 BFGS: 765 18:18:08 -861.259889 6.3570 BFGS: 766 18:18:08 -861.841747 6.0464 BFGS: 767 18:18:08 -862.279791 5.7531 BFGS: 768 18:18:08 -862.666432 5.4273 BFGS: 769 18:18:09 -862.960960 5.1243 BFGS: 770 18:18:09 -863.226392 4.8006 BFGS: 771 18:18:09 -863.430866 4.5128 BFGS: 772 18:18:10 -863.626239 4.1997 BFGS: 773 18:18:10 -863.775568 3.9425 BFGS: 774 18:18:10 -863.930424 3.7257 BFGS: 775 18:18:10 -864.040742 3.5224 BFGS: 776 18:18:11 -864.167080 3.2879 BFGS: 777 18:18:11 -864.248446 3.0838 BFGS: 778 18:18:11 -864.367898 2.8101 BFGS: 779 18:18:11 -864.422485 2.6109 BFGS: 780 18:18:11 -864.520431 2.3101 BFGS: 781 18:18:11 -864.558664 2.1128 BFGS: 782 18:18:12 -864.619378 1.8324 BFGS: 783 18:18:12 -864.647569 1.6329 BFGS: 784 18:18:12 -864.684666 1.3714 BFGS: 785 18:18:13 -864.703596 1.1751 BFGS: 786 18:18:13 -864.726552 0.9194 BFGS: 787 18:18:13 -864.737763 0.7300 BFGS: 788 18:18:13 -864.749430 0.4749 BFGS: 789 18:18:14 -864.753659 0.2999 BFGS: 790 18:18:14 -864.756359 0.0655 BFGS: 791 18:18:14 -864.756480 0.0530 BFGS: 792 18:18:14 -864.756561 0.0393 BFGS: 793 18:18:14 -864.756598 0.0199 BFGS: 794 18:18:14 -864.756617 0.0055 BFGS: 795 18:18:14 -864.756618 0.0023 BFGS: 796 18:18:14 -864.756618 0.0007 BFGS: 797 18:18:15 -864.756618 0.0003 BFGS: 798 18:18:15 -864.756618 0.0001 BFGS: 799 18:18:15 -864.756618 0.0000 BFGS: 800 18:18:15 -864.756618 0.0000 BFGS: 801 18:18:16 -864.756618 0.0000 BFGS: 802 18:18:16 -864.756618 0.0000 BFGS: 803 18:18:16 -864.756618 0.0000 BFGS: 804 18:18:16 -864.756618 0.0000 Minimization converged after 804 steps. Maximum force component: 6.003230508335484e-09 eV/Angstrom Maximum stress component: 9.108294765958751e-11 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 = [[4.35043423e-16 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.63300493e-12 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [8.27768335e-02 2.66663850e-01 3.74165250e-01] [9.17223166e-01 2.66663850e-01 1.25834750e-01] [5.82776834e-01 7.66663850e-01 3.74165250e-01] [4.17223166e-01 7.66663850e-01 1.25834750e-01] [9.17223166e-01 7.33336150e-01 6.25834750e-01] [8.27768335e-02 7.33336150e-01 8.74165250e-01] [4.17223166e-01 2.33336150e-01 6.25834750e-01] [5.82776834e-01 2.33336150e-01 8.74165250e-01] [8.27768335e-02 7.33336150e-01 3.74165250e-01] [9.17223166e-01 7.33336150e-01 1.25834750e-01] [5.82776834e-01 2.33336150e-01 3.74165250e-01] [4.17223166e-01 2.33336150e-01 1.25834750e-01] [9.17223166e-01 2.66663850e-01 6.25834750e-01] [8.27768335e-02 2.66663850e-01 8.74165250e-01] [4.17223166e-01 7.66663850e-01 6.25834750e-01] [5.82776834e-01 7.66663850e-01 8.74165250e-01] [1.63569111e-17 1.00000000e+00 4.59144658e-17] [8.70398527e-16 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.41501639e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.06806459e-01 5.00000000e-01 7.10209689e-01] [1.93193541e-01 5.00000000e-01 7.89790311e-01] [3.06806459e-01 9.72999459e-13 7.10209689e-01] [6.93193541e-01 9.72777414e-13 7.89790311e-01] [1.93193541e-01 5.00000000e-01 2.89790311e-01] [8.06806459e-01 5.00000000e-01 2.10209689e-01] [6.93193541e-01 1.00000000e+00 2.89790311e-01] [3.06806459e-01 1.00000000e+00 2.10209689e-01]] cellpar = Cell([[11.990020786493872, -6.568058590807167e-17, -2.4625192326208563], [3.737070497856861e-18, 4.889557343917528, 5.093980734625409e-18], [-3.890418211788391, 2.8448113820231996e-17, 4.899551245153218]]) forces = [[ 1.26116088e-27 1.71434154e-09 1.84785603e-27] [ 1.21105105e-27 1.71434154e-09 1.87108663e-27] [-1.10982554e-27 -1.71434154e-09 -1.87893739e-27] [-1.17321722e-27 -1.71434154e-09 -1.87885697e-27] [-3.24898420e-09 -2.10709598e-09 1.54930421e-09] [ 3.24898420e-09 -2.10709598e-09 -1.54930421e-09] [-3.24898420e-09 -2.10709598e-09 1.54930421e-09] [ 3.24898420e-09 -2.10709598e-09 -1.54930421e-09] [ 3.24898420e-09 2.10709598e-09 -1.54930421e-09] [-3.24898420e-09 2.10709598e-09 1.54930421e-09] [ 3.24898420e-09 2.10709598e-09 -1.54930421e-09] [-3.24898420e-09 2.10709598e-09 1.54930421e-09] [-1.01333247e-09 -2.59677479e-09 3.87710120e-10] [ 1.01333247e-09 -2.59677479e-09 -3.87710120e-10] [-1.01333247e-09 -2.59677479e-09 3.87710120e-10] [ 1.01333247e-09 -2.59677479e-09 -3.87710120e-10] [ 1.01333247e-09 2.59677479e-09 -3.87710120e-10] [-1.01333247e-09 2.59677479e-09 3.87710120e-10] [ 1.01333247e-09 2.59677479e-09 -3.87710120e-10] [-1.01333247e-09 2.59677479e-09 3.87710120e-10] [ 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] [-6.00323051e-09 -1.51339426e-09 2.30327658e-09] [ 6.00323051e-09 -1.51339426e-09 -2.30327658e-09] [-6.00323051e-09 -1.51339426e-09 2.30327658e-09] [ 6.00323051e-09 -1.51339426e-09 -2.30327658e-09] [ 6.00323051e-09 1.51339426e-09 -2.30327658e-09] [-6.00323051e-09 1.51339426e-09 2.30327658e-09] [ 6.00323051e-09 1.51339426e-09 -2.30327658e-09] [-6.00323051e-09 1.51339426e-09 2.30327658e-09]] stress = [-9.07101972e-11 -6.65260039e-11 8.03449164e-12 1.48390209e-26 -9.10829477e-11 4.26038447e-29] energy per atom = -27.023644325036702 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0. 0.19439271 0.25 ] [0.30675212 0.34595383 0.77888045] [0.92051964 0.34811982 0.78451466] [0. 0. 0. ] [0.13034412 0.49753915 0.03780436]] spacegroup = 15 cell = [[13.8946, 0, 0], [0, 5.1743, 0], [-5.2005950598029, 0, 4.7895850586406]] ========================================= Step Time Energy fmax BFGS: 0 18:18:20 -348.268206 84.3984 BFGS: 1 18:18:20 -383.290806 32.8373 BFGS: 2 18:18:20 -393.936357 30.3297 BFGS: 3 18:18:20 -401.056065 28.9554 BFGS: 4 18:18:20 -407.061638 26.2509 BFGS: 5 18:18:20 -413.261662 24.5308 BFGS: 6 18:18:20 -420.453066 22.1981 BFGS: 7 18:18:21 -428.349684 19.7182 BFGS: 8 18:18:21 -436.301767 17.5476 BFGS: 9 18:18:21 -444.399172 15.8455 BFGS: 10 18:18:21 -452.088320 13.9637 BFGS: 11 18:18:21 -459.430072 12.2011 BFGS: 12 18:18:22 -466.315352 11.7784 BFGS: 13 18:18:22 -472.804256 11.6183 BFGS: 14 18:18:22 -478.992878 11.4884 BFGS: 15 18:18:23 -484.855094 11.1581 BFGS: 16 18:18:23 -490.455229 10.8438 BFGS: 17 18:18:23 -495.826224 10.4643 BFGS: 18 18:18:23 -501.030113 10.1210 BFGS: 19 18:18:23 -506.112599 9.8148 BFGS: 20 18:18:23 -511.133501 9.5852 BFGS: 21 18:18:24 -516.165336 10.8980 BFGS: 22 18:18:24 -521.294729 12.4801 BFGS: 23 18:18:24 -526.384864 13.9633 BFGS: 24 18:18:24 -531.753589 15.4001 BFGS: 25 18:18:24 -537.484856 16.7278 BFGS: 26 18:18:25 -543.752132 17.8258 BFGS: 27 18:18:25 -549.887609 18.0708 BFGS: 28 18:18:25 -553.439367 17.3238 BFGS: 29 18:18:25 -555.333005 17.6410 BFGS: 30 18:18:25 -556.851919 18.1500 BFGS: 31 18:18:26 -558.156390 18.5510 BFGS: 32 18:18:26 -559.318098 18.9003 BFGS: 33 18:18:26 -560.365344 19.1844 BFGS: 34 18:18:26 -561.323565 19.4208 BFGS: 35 18:18:26 -562.213740 19.6216 BFGS: 36 18:18:26 -563.055420 19.7940 BFGS: 37 18:18:26 -563.866031 19.9449 BFGS: 38 18:18:27 -564.659214 20.0799 BFGS: 39 18:18:27 -565.444580 20.2053 BFGS: 40 18:18:27 -566.228183 20.3142 BFGS: 41 18:18:27 -567.013835 20.4143 BFGS: 42 18:18:27 -567.803524 20.5086 BFGS: 43 18:18:28 -568.598559 20.5922 BFGS: 44 18:18:28 -569.400301 20.6633 BFGS: 45 18:18:28 -570.210587 20.7282 BFGS: 46 18:18:28 -571.028320 20.7821 BFGS: 47 18:18:28 -571.854122 20.8374 BFGS: 48 18:18:28 -572.687647 20.8859 BFGS: 49 18:18:28 -573.528226 20.9255 BFGS: 50 18:18:29 -574.375973 20.9602 BFGS: 51 18:18:29 -575.230550 20.9930 BFGS: 52 18:18:29 -576.091092 21.0201 BFGS: 53 18:18:29 -576.956765 21.0437 BFGS: 54 18:18:30 -577.826542 21.0646 BFGS: 55 18:18:30 -578.699839 21.0835 BFGS: 56 18:18:30 -579.575827 21.0962 BFGS: 57 18:18:30 -580.453498 21.1115 BFGS: 58 18:18:30 -581.331665 21.1270 BFGS: 59 18:18:30 -582.208714 21.1419 BFGS: 60 18:18:30 -583.083382 21.1602 BFGS: 61 18:18:30 -583.954059 21.1756 BFGS: 62 18:18:30 -584.819998 21.1922 BFGS: 63 18:18:31 -585.679896 21.2098 BFGS: 64 18:18:31 -586.532701 21.2289 BFGS: 65 18:18:31 -587.377488 21.2495 BFGS: 66 18:18:31 -588.213502 21.2720 BFGS: 67 18:18:31 -589.040171 21.2965 BFGS: 68 18:18:32 -589.857116 21.3230 BFGS: 69 18:18:32 -590.664815 21.3556 BFGS: 70 18:18:32 -591.462823 21.3864 BFGS: 71 18:18:32 -592.250699 21.4199 BFGS: 72 18:18:32 -593.029287 21.4565 BFGS: 73 18:18:32 -593.798920 21.5074 BFGS: 74 18:18:33 -594.558389 21.5466 BFGS: 75 18:18:33 -595.310092 21.5920 BFGS: 76 18:18:33 -596.054233 21.6366 BFGS: 77 18:18:33 -596.791619 21.6920 BFGS: 78 18:18:33 -597.522250 21.7464 BFGS: 79 18:18:33 -598.246661 21.7976 BFGS: 80 18:18:33 -598.966101 21.8577 BFGS: 81 18:18:34 -599.680276 21.9139 BFGS: 82 18:18:34 -600.390333 21.9725 BFGS: 83 18:18:34 -601.096718 22.0324 BFGS: 84 18:18:35 -601.799984 22.0991 BFGS: 85 18:18:35 -602.500040 22.1693 BFGS: 86 18:18:35 -603.197927 22.2418 BFGS: 87 18:18:36 -603.893959 22.3104 BFGS: 88 18:18:36 -604.589581 22.3841 BFGS: 89 18:18:36 -605.281637 22.4660 BFGS: 90 18:18:36 -605.978742 22.5718 BFGS: 91 18:18:36 -606.688774 22.6964 BFGS: 92 18:18:36 -607.425106 22.8337 BFGS: 93 18:18:37 -608.200694 22.9793 BFGS: 94 18:18:37 -609.028938 23.1280 BFGS: 95 18:18:37 -609.920736 23.2748 BFGS: 96 18:18:37 -610.884379 23.4177 BFGS: 97 18:18:37 -611.925954 23.5523 BFGS: 98 18:18:37 -613.051611 23.6795 BFGS: 99 18:18:38 -614.263919 23.7976 BFGS: 100 18:18:38 -615.563358 23.9104 BFGS: 101 18:18:38 -616.960387 24.0196 BFGS: 102 18:18:38 -618.450879 24.1168 BFGS: 103 18:18:38 -620.039846 24.1999 BFGS: 104 18:18:38 -621.726749 24.2777 BFGS: 105 18:18:38 -623.536241 24.3387 BFGS: 106 18:18:39 -625.457037 24.3924 BFGS: 107 18:18:39 -627.522965 24.4437 BFGS: 108 18:18:39 -629.743908 24.4798 BFGS: 109 18:18:39 -632.145435 24.5135 BFGS: 110 18:18:39 -634.756400 24.5306 BFGS: 111 18:18:39 -637.625797 24.5342 BFGS: 112 18:18:39 -640.800286 24.5185 BFGS: 113 18:18:40 -644.348584 24.4712 BFGS: 114 18:18:40 -648.309601 24.3732 BFGS: 115 18:18:40 -652.417699 24.2134 BFGS: 116 18:18:40 -655.776898 24.0427 BFGS: 117 18:18:40 -658.365801 23.8973 BFGS: 118 18:18:40 -660.499078 23.7747 BFGS: 119 18:18:40 -662.380274 23.6642 BFGS: 120 18:18:40 -664.116321 23.5616 BFGS: 121 18:18:40 -665.766261 23.4670 BFGS: 122 18:18:40 -667.360868 23.3770 BFGS: 123 18:18:41 -668.923732 23.2948 BFGS: 124 18:18:41 -670.457667 23.2032 BFGS: 125 18:18:41 -671.988664 23.1060 BFGS: 126 18:18:41 -673.513648 23.0073 BFGS: 127 18:18:41 -675.036173 22.9035 BFGS: 128 18:18:41 -676.561821 22.7957 BFGS: 129 18:18:41 -678.089371 22.6827 BFGS: 130 18:18:41 -679.620125 22.5611 BFGS: 131 18:18:42 -681.158991 22.4294 BFGS: 132 18:18:42 -682.703481 22.2943 BFGS: 133 18:18:42 -684.250537 22.1487 BFGS: 134 18:18:42 -685.805589 21.9898 BFGS: 135 18:18:42 -687.364544 21.8182 BFGS: 136 18:18:43 -688.927606 21.6298 BFGS: 137 18:18:43 -690.493804 21.4294 BFGS: 138 18:18:43 -692.059053 21.2169 BFGS: 139 18:18:43 -693.622521 20.9823 BFGS: 140 18:18:43 -695.184785 20.7316 BFGS: 141 18:18:44 -696.739679 20.4577 BFGS: 142 18:18:44 -698.291904 20.1575 BFGS: 143 18:18:44 -699.835375 19.8398 BFGS: 144 18:18:44 -701.371674 19.4862 BFGS: 145 18:18:45 -702.894518 19.2388 BFGS: 146 18:18:45 -704.424314 19.1466 BFGS: 147 18:18:45 -705.921412 19.0605 BFGS: 148 18:18:45 -707.444557 18.9543 BFGS: 149 18:18:45 -708.902533 18.8688 BFGS: 150 18:18:45 -710.454702 18.7418 BFGS: 151 18:18:46 -711.848236 18.6574 BFGS: 152 18:18:46 -713.452846 18.4958 BFGS: 153 18:18:46 -714.822878 18.4102 BFGS: 154 18:18:46 -716.389527 18.2369 BFGS: 155 18:18:47 -717.842944 18.1102 BFGS: 156 18:18:47 -719.179781 17.9671 BFGS: 157 18:18:47 -720.397443 17.8414 BFGS: 158 18:18:47 -721.518501 17.7192 BFGS: 159 18:18:47 -722.561082 17.6072 BFGS: 160 18:18:47 -723.542831 17.5000 BFGS: 161 18:18:48 -724.476211 17.4110 BFGS: 162 18:18:48 -725.373773 17.3329 BFGS: 163 18:18:48 -726.242259 17.2582 BFGS: 164 18:18:49 -727.088761 17.1816 BFGS: 165 18:18:49 -727.918609 17.1178 BFGS: 166 18:18:49 -728.736595 17.0542 BFGS: 167 18:18:49 -729.545319 17.0050 BFGS: 168 18:18:49 -730.347485 16.9473 BFGS: 169 18:18:50 -731.144256 16.8942 BFGS: 170 18:18:50 -731.938056 16.8378 BFGS: 171 18:18:50 -732.729065 16.7881 BFGS: 172 18:18:50 -733.519244 16.7390 BFGS: 173 18:18:50 -734.308108 16.7009 BFGS: 174 18:18:50 -735.096685 16.6488 BFGS: 175 18:18:50 -735.885588 16.6061 BFGS: 176 18:18:50 -736.675330 16.5546 BFGS: 177 18:18:51 -737.465624 16.5080 BFGS: 178 18:18:51 -738.257689 16.4625 BFGS: 179 18:18:51 -739.051060 16.4159 BFGS: 180 18:18:51 -739.845828 16.3648 BFGS: 181 18:18:51 -740.642059 16.3156 BFGS: 182 18:18:51 -741.439644 16.2668 BFGS: 183 18:18:52 -742.233926 16.2078 BFGS: 184 18:18:52 -743.018539 16.1352 BFGS: 185 18:18:52 -743.788241 16.0484 BFGS: 186 18:18:52 -744.536371 15.9350 BFGS: 187 18:18:52 -745.254148 15.7998 BFGS: 188 18:18:52 -745.937247 15.6221 BFGS: 189 18:18:52 -746.591246 15.4207 BFGS: 190 18:18:52 -747.231256 15.1908 BFGS: 191 18:18:52 -747.871006 14.9526 BFGS: 192 18:18:52 -748.516066 14.7059 BFGS: 193 18:18:53 -749.166385 14.4588 BFGS: 194 18:18:53 -749.822536 14.2187 BFGS: 195 18:18:53 -750.480548 13.9719 BFGS: 196 18:18:53 -751.143311 13.7130 BFGS: 197 18:18:53 -751.809583 13.4628 BFGS: 198 18:18:53 -752.478928 13.2010 BFGS: 199 18:18:53 -753.150122 12.9480 BFGS: 200 18:18:53 -753.825401 12.6792 BFGS: 201 18:18:53 -754.502245 12.4272 BFGS: 202 18:18:53 -755.182872 12.1555 BFGS: 203 18:18:54 -755.864069 11.9063 BFGS: 204 18:18:54 -756.548647 11.6333 BFGS: 205 18:18:54 -757.234411 11.3771 BFGS: 206 18:18:54 -757.924306 11.0994 BFGS: 207 18:18:54 -758.616875 10.8386 BFGS: 208 18:18:54 -759.314063 10.5614 BFGS: 209 18:18:54 -760.014461 10.3031 BFGS: 210 18:18:54 -760.718036 10.0274 BFGS: 211 18:18:55 -761.425694 10.1015 BFGS: 212 18:18:55 -762.137719 10.2804 BFGS: 213 18:18:55 -762.853960 10.4509 BFGS: 214 18:18:55 -763.574492 10.6122 BFGS: 215 18:18:55 -764.299969 10.7641 BFGS: 216 18:18:55 -765.031510 10.9005 BFGS: 217 18:18:55 -765.769033 11.0283 BFGS: 218 18:18:55 -766.513929 11.1408 BFGS: 219 18:18:55 -767.267715 11.2423 BFGS: 220 18:18:55 -768.030200 11.3297 BFGS: 221 18:18:55 -768.803197 11.4006 BFGS: 222 18:18:55 -769.587231 11.4572 BFGS: 223 18:18:55 -770.385082 11.4930 BFGS: 224 18:18:56 -771.197166 11.5148 BFGS: 225 18:18:56 -772.030002 11.5104 BFGS: 226 18:18:56 -772.884139 11.4885 BFGS: 227 18:18:56 -773.696297 11.4380 BFGS: 228 18:18:56 -774.462172 11.3781 BFGS: 229 18:18:56 -775.172661 11.2895 BFGS: 230 18:18:57 -775.854346 11.1998 BFGS: 231 18:18:57 -776.487863 11.0769 BFGS: 232 18:18:57 -777.107235 10.9651 BFGS: 233 18:18:57 -777.682438 10.8136 BFGS: 234 18:18:57 -778.256119 10.6859 BFGS: 235 18:18:57 -778.791197 10.5273 BFGS: 236 18:18:57 -779.326546 10.3904 BFGS: 237 18:18:57 -779.833111 10.2168 BFGS: 238 18:18:57 -780.339882 10.0558 BFGS: 239 18:18:58 -780.829298 9.8761 BFGS: 240 18:18:58 -781.316937 9.7066 BFGS: 241 18:18:58 -781.792884 9.5283 BFGS: 242 18:18:58 -782.266236 9.3568 BFGS: 243 18:18:58 -782.731560 9.1809 BFGS: 244 18:18:58 -783.194658 9.0106 BFGS: 245 18:18:59 -783.651819 8.8416 BFGS: 246 18:18:59 -784.107534 8.6824 BFGS: 247 18:18:59 -784.557560 8.5205 BFGS: 248 18:18:59 -785.004172 8.3678 BFGS: 249 18:19:00 -785.446227 8.2140 BFGS: 250 18:19:00 -785.885138 8.0660 BFGS: 251 18:19:00 -786.315238 7.9216 BFGS: 252 18:19:00 -786.738386 7.7835 BFGS: 253 18:19:00 -787.158174 7.6498 BFGS: 254 18:19:00 -787.573926 7.5214 BFGS: 255 18:19:01 -787.991579 7.4012 BFGS: 256 18:19:01 -788.391681 7.2828 BFGS: 257 18:19:01 -788.864481 7.1530 BFGS: 258 18:19:01 -789.320041 7.0275 BFGS: 259 18:19:01 -789.767876 6.9142 BFGS: 260 18:19:02 -790.231907 6.7926 BFGS: 261 18:19:02 -790.726429 6.8199 BFGS: 262 18:19:02 -791.245845 6.8962 BFGS: 263 18:19:02 -791.803394 6.9711 BFGS: 264 18:19:02 -792.403117 7.0583 BFGS: 265 18:19:02 -793.054556 7.1504 BFGS: 266 18:19:03 -793.765163 7.2496 BFGS: 267 18:19:03 -794.544839 7.3566 BFGS: 268 18:19:03 -795.404493 7.4700 BFGS: 269 18:19:03 -796.358826 7.5914 BFGS: 270 18:19:03 -797.422240 7.7267 BFGS: 271 18:19:03 -798.612874 7.8745 BFGS: 272 18:19:03 -799.952702 8.2337 BFGS: 273 18:19:04 -801.468508 8.8338 BFGS: 274 18:19:04 -803.183746 9.4880 BFGS: 275 18:19:04 -805.118376 10.1922 BFGS: 276 18:19:04 -807.275431 10.9232 BFGS: 277 18:19:04 -809.616657 11.6479 BFGS: 278 18:19:04 -812.043533 12.3175 BFGS: 279 18:19:04 -814.286673 12.7864 BFGS: 280 18:19:05 -816.308809 13.1042 BFGS: 281 18:19:05 -818.165911 13.3066 BFGS: 282 18:19:05 -819.660495 13.4082 BFGS: 283 18:19:05 -820.956160 13.4567 BFGS: 284 18:19:05 -822.143936 13.4725 BFGS: 285 18:19:06 -823.263386 13.4675 BFGS: 286 18:19:06 -824.336103 13.4554 BFGS: 287 18:19:06 -825.375165 13.4351 BFGS: 288 18:19:06 -826.380609 13.4126 BFGS: 289 18:19:06 -827.372888 13.3889 BFGS: 290 18:19:07 -828.339008 13.3636 BFGS: 291 18:19:07 -829.297474 13.3409 BFGS: 292 18:19:07 -830.234270 13.3164 BFGS: 293 18:19:07 -831.165996 13.2973 BFGS: 294 18:19:07 -832.078554 13.2722 BFGS: 295 18:19:07 -832.990578 13.2556 BFGS: 296 18:19:08 -833.881465 13.2328 BFGS: 297 18:19:08 -834.777264 13.2203 BFGS: 298 18:19:08 -835.645861 13.1983 BFGS: 299 18:19:08 -836.531327 13.1925 BFGS: 300 18:19:08 -837.380446 13.1639 BFGS: 301 18:19:09 -838.255812 13.1610 BFGS: 302 18:19:09 -839.079621 13.1207 BFGS: 303 18:19:09 -839.948073 13.1239 BFGS: 304 18:19:09 -840.747269 13.0700 BFGS: 305 18:19:10 -841.596855 13.0710 BFGS: 306 18:19:10 -842.379997 13.0120 BFGS: 307 18:19:10 -843.204627 12.9943 BFGS: 308 18:19:10 -843.976746 12.9279 BFGS: 309 18:19:11 -844.771421 12.8863 BFGS: 310 18:19:11 -845.527607 12.8072 BFGS: 311 18:19:11 -846.293114 12.7397 BFGS: 312 18:19:11 -847.028577 12.6394 BFGS: 313 18:19:11 -847.763342 12.5408 BFGS: 314 18:19:11 -848.471575 12.4132 BFGS: 315 18:19:12 -849.172615 12.2800 BFGS: 316 18:19:12 -849.847598 12.1169 BFGS: 317 18:19:12 -850.514364 11.9417 BFGS: 318 18:19:12 -851.153636 11.7361 BFGS: 319 18:19:13 -851.780956 11.5158 BFGS: 320 18:19:13 -852.380435 11.2643 BFGS: 321 18:19:13 -852.965931 10.9956 BFGS: 322 18:19:13 -853.522943 10.6956 BFGS: 323 18:19:13 -854.065107 10.3771 BFGS: 324 18:19:14 -854.578224 10.0277 BFGS: 325 18:19:14 -855.076818 9.6593 BFGS: 326 18:19:14 -855.545903 9.2606 BFGS: 327 18:19:15 -856.002076 8.8423 BFGS: 328 18:19:15 -856.428211 8.3944 BFGS: 329 18:19:15 -856.844633 7.9285 BFGS: 330 18:19:15 -857.229550 7.7348 BFGS: 331 18:19:16 -857.610384 7.5267 BFGS: 332 18:19:16 -857.957146 7.2922 BFGS: 333 18:19:16 -858.312788 7.0421 BFGS: 334 18:19:16 -858.630189 6.9478 BFGS: 335 18:19:17 -858.973359 6.8709 BFGS: 336 18:19:17 -859.274284 6.7809 BFGS: 337 18:19:17 -859.631670 6.6234 BFGS: 338 18:19:18 -859.946799 6.4434 BFGS: 339 18:19:18 -860.355142 6.1399 BFGS: 340 18:19:18 -860.731350 5.7898 BFGS: 341 18:19:18 -861.157710 5.3556 BFGS: 342 18:19:19 -861.556124 4.8999 BFGS: 343 18:19:19 -861.923919 4.4896 BFGS: 344 18:19:19 -862.274208 4.0709 BFGS: 345 18:19:19 -862.595771 3.7076 BFGS: 346 18:19:19 -862.904089 3.3304 BFGS: 347 18:19:19 -863.189028 2.9947 BFGS: 348 18:19:19 -863.459555 2.6443 BFGS: 349 18:19:20 -863.707615 2.5973 BFGS: 350 18:19:20 -863.937400 2.5121 BFGS: 351 18:19:20 -864.142610 2.3688 BFGS: 352 18:19:20 -864.323843 2.1704 BFGS: 353 18:19:20 -864.475739 1.9069 BFGS: 354 18:19:20 -864.596542 1.5683 BFGS: 355 18:19:20 -864.678941 1.1246 BFGS: 356 18:19:20 -864.712994 0.8088 BFGS: 357 18:19:20 -864.724184 0.6989 BFGS: 358 18:19:20 -864.744246 0.4342 BFGS: 359 18:19:21 -864.748756 0.3286 BFGS: 360 18:19:21 -864.750613 0.2555 BFGS: 361 18:19:21 -864.752180 0.1915 BFGS: 362 18:19:21 -864.754145 0.1108 BFGS: 363 18:19:21 -864.755374 0.0745 BFGS: 364 18:19:21 -864.756034 0.0782 BFGS: 365 18:19:21 -864.756351 0.0667 BFGS: 366 18:19:21 -864.756488 0.0454 BFGS: 367 18:19:21 -864.756537 0.0307 BFGS: 368 18:19:21 -864.756568 0.0215 BFGS: 369 18:19:21 -864.756590 0.0166 BFGS: 370 18:19:21 -864.756603 0.0157 BFGS: 371 18:19:22 -864.756608 0.0118 BFGS: 372 18:19:22 -864.756613 0.0081 BFGS: 373 18:19:22 -864.756616 0.0053 BFGS: 374 18:19:22 -864.756618 0.0020 BFGS: 375 18:19:22 -864.756618 0.0004 BFGS: 376 18:19:22 -864.756618 0.0001 BFGS: 377 18:19:22 -864.756618 0.0001 BFGS: 378 18:19:22 -864.756618 0.0000 BFGS: 379 18:19:22 -864.756618 0.0000 BFGS: 380 18:19:22 -864.756618 0.0000 BFGS: 381 18:19:22 -864.756618 0.0000 BFGS: 382 18:19:22 -864.756618 0.0000 BFGS: 383 18:19:22 -864.756618 0.0000 BFGS: 384 18:19:23 -864.756618 0.0000 BFGS: 385 18:19:23 -864.756618 0.0000 BFGS: 386 18:19:23 -864.756618 0.0000 BFGS: 387 18:19:23 -864.756618 0.0000 BFGS: 388 18:19:23 -864.756618 0.0000 BFGS: 389 18:19:23 -864.756618 0.0000 BFGS: 390 18:19:23 -864.756618 0.0000 BFGS: 391 18:19:23 -864.756618 0.0000 BFGS: 392 18:19:23 -864.756618 0.0000 BFGS: 393 18:19:24 -864.756618 0.0000 BFGS: 394 18:19:24 -864.756618 0.0000 BFGS: 395 18:19:24 -864.756618 0.0000 BFGS: 396 18:19:24 -864.756618 0.0000 BFGS: 397 18:19:24 -864.756618 0.0000 BFGS: 398 18:19:25 -864.756618 0.0000 BFGS: 399 18:19:25 -864.756618 0.0000 BFGS: 400 18:19:25 -864.756618 0.0000 BFGS: 401 18:19:25 -864.756618 0.0000 BFGS: 402 18:19:25 -864.756618 0.0000 BFGS: 403 18:19:25 -864.756618 0.0000 BFGS: 404 18:19:26 -864.756618 0.0000 BFGS: 405 18:19:26 -864.756618 0.0000 BFGS: 406 18:19:26 -864.756618 0.0000 BFGS: 407 18:19:26 -864.756618 0.0000 BFGS: 408 18:19:27 -864.756618 0.0000 BFGS: 409 18:19:27 -864.756618 0.0000 BFGS: 410 18:19:27 -864.756618 0.0000 BFGS: 411 18:19:27 -864.756618 0.0000 BFGS: 412 18:19:28 -864.756618 0.0000 BFGS: 413 18:19:28 -864.756618 0.0000 BFGS: 414 18:19:28 -864.756618 0.0000 BFGS: 415 18:19:28 -864.756618 0.0000 BFGS: 416 18:19:28 -864.756618 0.0000 BFGS: 417 18:19:28 -864.756618 0.0000 Minimization converged after 417 steps. Maximum force component: 9.420492566550349e-09 eV/Angstrom Maximum stress component: 2.2306116114381948e-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', 'V', 'V', 'V', 'V'] basis = [[2.89807862e-16 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [6.52802431e-16 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.16138261e-12 7.50000000e-01] [4.17223166e-01 2.33336150e-01 6.25834750e-01] [5.82776834e-01 2.33336150e-01 8.74165250e-01] [9.17223166e-01 7.33336150e-01 6.25834750e-01] [8.27768335e-02 7.33336150e-01 8.74165250e-01] [5.82776834e-01 7.66663850e-01 3.74165250e-01] [4.17223166e-01 7.66663850e-01 1.25834750e-01] [8.27768335e-02 2.66663850e-01 3.74165250e-01] [9.17223166e-01 2.66663850e-01 1.25834750e-01] [9.17223166e-01 2.66663850e-01 6.25834750e-01] [8.27768335e-02 2.66663850e-01 8.74165250e-01] [4.17223166e-01 7.66663850e-01 6.25834750e-01] [5.82776834e-01 7.66663850e-01 8.74165250e-01] [8.27768335e-02 7.33336150e-01 3.74165250e-01] [9.17223166e-01 7.33336150e-01 1.25834750e-01] [5.82776834e-01 2.33336150e-01 3.74165250e-01] [4.17223166e-01 2.33336150e-01 1.25834750e-01] [1.73519915e-17 7.34666866e-49 4.63598834e-17] [5.44491855e-16 5.04174541e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.52522454e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.93193541e-01 5.00000000e-01 2.89790311e-01] [8.06806459e-01 5.00000000e-01 2.10209689e-01] [6.93193541e-01 7.80708831e-13 2.89790311e-01] [3.06806459e-01 7.80708831e-13 2.10209689e-01] [8.06806459e-01 5.00000000e-01 7.10209689e-01] [1.93193541e-01 5.00000000e-01 7.89790311e-01] [3.06806459e-01 1.00000000e+00 7.10209689e-01] [6.93193541e-01 1.00000000e+00 7.89790311e-01]] cellpar = Cell([[12.234045545347305, 2.429622090319826e-17, -0.3908056108377015], [1.4382201323114658e-17, 4.889557343925021, -3.44770261976865e-17], [-4.6658840747609105, -3.78445243884824e-17, 4.167791029690216]]) forces = [[-2.13830954e-27 -7.62280434e-10 5.36529889e-27] [-2.16497293e-27 -7.62280434e-10 5.37249108e-27] [ 2.16497293e-27 7.62280434e-10 -5.37249108e-27] [ 2.15761146e-27 7.62280434e-10 -5.36591547e-27] [ 2.24875485e-09 -8.07583751e-10 -2.00880267e-09] [-2.24875485e-09 -8.07583751e-10 2.00880267e-09] [ 2.24875485e-09 -8.07583751e-10 -2.00880267e-09] [-2.24875485e-09 -8.07583751e-10 2.00880267e-09] [-2.24875485e-09 8.07583751e-10 2.00880267e-09] [ 2.24875485e-09 8.07583751e-10 -2.00880267e-09] [-2.24875485e-09 8.07583751e-10 2.00880267e-09] [ 2.24875485e-09 8.07583751e-10 -2.00880267e-09] [-6.83539999e-10 -1.70781080e-09 -3.17968368e-09] [ 6.83539999e-10 -1.70781080e-09 3.17968368e-09] [-6.83539999e-10 -1.70781080e-09 -3.17968368e-09] [ 6.83539999e-10 -1.70781080e-09 3.17968368e-09] [ 6.83539999e-10 1.70781080e-09 3.17968368e-09] [-6.83539999e-10 1.70781080e-09 -3.17968368e-09] [ 6.83539999e-10 1.70781080e-09 3.17968368e-09] [-6.83539999e-10 1.70781080e-09 -3.17968368e-09] [ 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] [ 5.95423309e-09 3.10389063e-10 9.42049257e-09] [-5.95423309e-09 3.10389063e-10 -9.42049257e-09] [ 5.95423309e-09 3.10389063e-10 9.42049257e-09] [-5.95423309e-09 3.10389063e-10 -9.42049257e-09] [-5.95423309e-09 -3.10389063e-10 -9.42049257e-09] [ 5.95423309e-09 -3.10389063e-10 9.42049257e-09] [-5.95423309e-09 -3.10389063e-10 -9.42049257e-09] [ 5.95423309e-09 -3.10389063e-10 9.42049257e-09]] stress = [ 1.02077306e-10 4.99635436e-11 2.23061161e-10 1.09879226e-26 6.03230250e-11 -2.62196275e-28] energy per atom = -27.023644325036614 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_mC32_15_e2f_cf, while relaxed is A5B3_oI16_71_am_bf. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A5B3_mC32_15_e2f_cf, while relaxed is A5B3_oI16_71_am_bf. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.