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 17:00:54 -314.746224 133.492870 BFGS: 1 17:00:54 -361.991192 73.887387 BFGS: 2 17:00:54 -402.250196 73.635305 BFGS: 3 17:00:54 -427.587435 69.099219 BFGS: 4 17:00:54 -447.889370 61.582110 BFGS: 5 17:00:54 -464.071331 55.040954 BFGS: 6 17:00:54 -477.703256 49.478350 BFGS: 7 17:00:55 -489.370884 43.887274 BFGS: 8 17:00:55 -499.605580 38.662517 BFGS: 9 17:00:55 -508.252581 33.561364 BFGS: 10 17:00:55 -515.697874 28.649062 BFGS: 11 17:00:55 -522.189440 23.390216 BFGS: 12 17:00:55 -528.015782 18.083500 BFGS: 13 17:00:55 -533.242230 13.125211 BFGS: 14 17:00:55 -537.697601 9.834135 BFGS: 15 17:00:55 -541.267600 10.246761 BFGS: 16 17:00:55 -544.155295 9.010502 BFGS: 17 17:00:55 -546.466180 9.701497 BFGS: 18 17:00:56 -548.125159 8.380971 BFGS: 19 17:00:56 -549.561483 8.757373 BFGS: 20 17:00:57 -550.985365 9.212880 BFGS: 21 17:00:58 -552.445053 9.679259 BFGS: 22 17:00:58 -554.167468 10.111111 BFGS: 23 17:00:59 -556.510295 10.455436 BFGS: 24 17:00:59 -559.893519 10.692455 BFGS: 25 17:01:00 -563.096118 10.857632 BFGS: 26 17:01:01 -564.601138 11.068309 BFGS: 27 17:01:01 -566.202940 11.066114 BFGS: 28 17:01:02 -567.758551 10.620134 BFGS: 29 17:01:02 -569.359876 10.078664 BFGS: 30 17:01:03 -570.953446 9.467711 BFGS: 31 17:01:04 -572.464492 8.865494 BFGS: 32 17:01:04 -573.918036 8.264325 BFGS: 33 17:01:05 -575.333580 7.672193 BFGS: 34 17:01:05 -576.722374 7.080850 BFGS: 35 17:01:06 -578.088364 6.515010 BFGS: 36 17:01:07 -579.433962 5.994562 BFGS: 37 17:01:08 -580.761743 5.921873 BFGS: 38 17:01:09 -582.071579 5.866434 BFGS: 39 17:01:10 -583.365321 6.198547 BFGS: 40 17:01:11 -584.641515 6.996071 BFGS: 41 17:01:11 -585.901655 7.812539 BFGS: 42 17:01:12 -587.147693 8.645654 BFGS: 43 17:01:13 -588.382180 9.499335 BFGS: 44 17:01:14 -589.605864 10.367353 BFGS: 45 17:01:14 -590.823650 11.254132 BFGS: 46 17:01:15 -592.035518 12.159947 BFGS: 47 17:01:15 -593.246579 13.085573 BFGS: 48 17:01:16 -594.458450 14.032542 BFGS: 49 17:01:16 -595.674423 15.000190 BFGS: 50 17:01:16 -596.893976 15.990564 BFGS: 51 17:01:17 -598.121585 17.006806 BFGS: 52 17:01:17 -599.356935 18.045917 BFGS: 53 17:01:18 -600.601697 19.107673 BFGS: 54 17:01:18 -601.856023 20.193421 BFGS: 55 17:01:19 -603.120207 21.306676 BFGS: 56 17:01:19 -604.390928 22.439156 BFGS: 57 17:01:20 -605.666267 23.590983 BFGS: 58 17:01:20 -606.945210 24.824160 BFGS: 59 17:01:21 -608.226949 26.376208 BFGS: 60 17:01:21 -609.509410 27.950619 BFGS: 61 17:01:22 -610.793664 29.543477 BFGS: 62 17:01:23 -612.079679 31.144755 BFGS: 63 17:01:23 -613.374415 32.784848 BFGS: 64 17:01:23 -614.675472 34.417050 BFGS: 65 17:01:23 -615.983016 36.051820 BFGS: 66 17:01:24 -617.298899 37.669483 BFGS: 67 17:01:24 -618.624722 39.262102 BFGS: 68 17:01:25 -619.947077 40.818718 BFGS: 69 17:01:25 -621.266812 42.333306 BFGS: 70 17:01:25 -622.588406 43.797613 BFGS: 71 17:01:26 -623.915981 45.215718 BFGS: 72 17:01:26 -625.254502 46.584179 BFGS: 73 17:01:27 -626.608660 47.897653 BFGS: 74 17:01:27 -627.975905 49.148507 BFGS: 75 17:01:28 -629.376714 50.348150 BFGS: 76 17:01:29 -630.837471 51.478315 BFGS: 77 17:01:29 -632.388271 52.530261 BFGS: 78 17:01:30 -634.066773 53.511144 BFGS: 79 17:01:30 -635.906568 54.395800 BFGS: 80 17:01:31 -637.937483 55.166118 BFGS: 81 17:01:32 -640.180805 55.797877 BFGS: 82 17:01:32 -642.622014 56.258258 BFGS: 83 17:01:33 -645.217659 56.537690 BFGS: 84 17:01:33 -647.881245 56.658153 BFGS: 85 17:01:34 -650.292849 56.505200 BFGS: 86 17:01:34 -652.350293 56.153549 BFGS: 87 17:01:35 -654.047609 55.644328 BFGS: 88 17:01:36 -655.418060 55.042428 BFGS: 89 17:01:36 -656.533571 54.408704 BFGS: 90 17:01:36 -657.476451 53.785528 BFGS: 91 17:01:36 -658.314758 53.179667 BFGS: 92 17:01:36 -659.093945 52.599335 BFGS: 93 17:01:36 -659.842106 52.037561 BFGS: 94 17:01:36 -660.575122 51.490267 BFGS: 95 17:01:36 -661.301834 50.952709 BFGS: 96 17:01:36 -662.025002 50.424172 BFGS: 97 17:01:37 -662.747669 49.901133 BFGS: 98 17:01:37 -663.471239 49.379518 BFGS: 99 17:01:38 -664.194954 48.861289 BFGS: 100 17:01:38 -664.919883 48.339057 BFGS: 101 17:01:38 -665.645401 47.826526 BFGS: 102 17:01:39 -666.371211 47.315417 BFGS: 103 17:01:40 -667.098181 46.798989 BFGS: 104 17:01:41 -667.824171 46.293434 BFGS: 105 17:01:41 -668.550199 45.788657 BFGS: 106 17:01:42 -669.275725 45.287739 BFGS: 107 17:01:42 -670.000689 44.790501 BFGS: 108 17:01:42 -670.725778 44.296011 BFGS: 109 17:01:43 -671.450058 43.806155 BFGS: 110 17:01:43 -672.174321 43.319112 BFGS: 111 17:01:44 -672.898591 42.836348 BFGS: 112 17:01:44 -673.622570 42.358403 BFGS: 113 17:01:44 -674.346732 41.886331 BFGS: 114 17:01:45 -675.071056 41.418974 BFGS: 115 17:01:45 -675.795950 40.952240 BFGS: 116 17:01:46 -676.522632 40.496850 BFGS: 117 17:01:46 -677.250372 40.045037 BFGS: 118 17:01:46 -677.979195 39.600881 BFGS: 119 17:01:47 -678.709596 39.162082 BFGS: 120 17:01:47 -679.441886 38.735017 BFGS: 121 17:01:48 -680.176195 38.308799 BFGS: 122 17:01:48 -680.912840 37.894233 BFGS: 123 17:01:49 -681.653158 37.483086 BFGS: 124 17:01:49 -682.396510 37.082278 BFGS: 125 17:01:51 -683.145183 36.686814 BFGS: 126 17:01:51 -683.899806 36.301546 BFGS: 127 17:01:52 -684.661200 35.921366 BFGS: 128 17:01:52 -685.430306 35.544565 BFGS: 129 17:01:53 -686.208008 35.176206 BFGS: 130 17:01:53 -686.995909 34.813825 BFGS: 131 17:01:54 -687.795398 34.457511 BFGS: 132 17:01:54 -688.607243 34.114478 BFGS: 133 17:01:55 -689.433677 33.777687 BFGS: 134 17:01:55 -690.275758 33.452144 BFGS: 135 17:01:56 -691.134728 33.140450 BFGS: 136 17:01:56 -692.008231 32.849366 BFGS: 137 17:01:57 -692.890974 32.586816 BFGS: 138 17:01:57 -693.816194 32.296614 BFGS: 139 17:01:58 -694.836770 31.973774 BFGS: 140 17:01:59 -696.036955 31.544960 BFGS: 141 17:01:59 -697.561321 30.988260 BFGS: 142 17:01:59 -699.589655 30.186689 BFGS: 143 17:02:00 -702.232001 29.328250 BFGS: 144 17:02:00 -705.555326 28.251615 BFGS: 145 17:02:01 -709.657446 27.284260 BFGS: 146 17:02:01 -714.395850 26.919021 BFGS: 147 17:02:01 -719.607254 27.375346 BFGS: 148 17:02:02 -724.951931 27.436741 BFGS: 149 17:02:02 -730.073754 26.856611 BFGS: 150 17:02:02 -734.317022 25.768909 BFGS: 151 17:02:03 -737.867995 24.365733 BFGS: 152 17:02:03 -740.869849 22.787768 BFGS: 153 17:02:04 -743.393189 21.118464 BFGS: 154 17:02:04 -745.479476 19.392629 BFGS: 155 17:02:04 -747.170708 17.620520 BFGS: 156 17:02:04 -748.359549 16.069217 BFGS: 157 17:02:05 -749.207532 14.773931 BFGS: 158 17:02:05 -749.837365 13.716756 BFGS: 159 17:02:06 -750.325255 12.858299 BFGS: 160 17:02:06 -750.716217 12.142906 BFGS: 161 17:02:06 -751.037867 11.536478 BFGS: 162 17:02:07 -751.308910 10.991407 BFGS: 163 17:02:07 -751.542671 10.483284 BFGS: 164 17:02:07 -751.748945 9.987069 BFGS: 165 17:02:07 -751.915790 9.544907 BFGS: 166 17:02:08 -752.051660 9.164095 BFGS: 167 17:02:08 -752.169999 8.831963 BFGS: 168 17:02:09 -752.278758 8.540809 BFGS: 169 17:02:09 -752.382408 8.285476 BFGS: 170 17:02:09 -752.483359 8.062163 BFGS: 171 17:02:10 -752.582834 7.867518 BFGS: 172 17:02:10 -752.681496 7.700235 BFGS: 173 17:02:11 -752.779538 7.556870 BFGS: 174 17:02:11 -752.876927 7.432552 BFGS: 175 17:02:11 -752.973515 7.328092 BFGS: 176 17:02:12 -753.069164 7.239402 BFGS: 177 17:02:12 -753.163765 7.165776 BFGS: 178 17:02:12 -753.257061 7.107163 BFGS: 179 17:02:13 -753.348856 7.062754 BFGS: 180 17:02:13 -753.438911 7.027151 BFGS: 181 17:02:14 -753.527322 7.003955 BFGS: 182 17:02:14 -753.613964 6.991568 BFGS: 183 17:02:14 -753.698637 6.988741 BFGS: 184 17:02:14 -753.781280 6.993139 BFGS: 185 17:02:14 -753.861700 7.004626 BFGS: 186 17:02:15 -753.939620 7.018184 BFGS: 187 17:02:15 -754.014850 7.042217 BFGS: 188 17:02:15 -754.087653 7.072440 BFGS: 189 17:02:15 -754.157642 7.104637 BFGS: 190 17:02:15 -754.225303 7.143283 BFGS: 191 17:02:15 -754.290563 7.187993 BFGS: 192 17:02:15 -754.353629 7.238067 BFGS: 193 17:02:15 -754.414090 7.293346 BFGS: 194 17:02:15 -754.472271 7.353741 BFGS: 195 17:02:15 -754.528126 7.415099 BFGS: 196 17:02:15 -754.581489 7.481504 BFGS: 197 17:02:15 -754.632692 7.551653 BFGS: 198 17:02:16 -754.681644 7.626754 BFGS: 199 17:02:16 -754.728460 7.701167 BFGS: 200 17:02:16 -754.773421 7.781494 BFGS: 201 17:02:16 -754.816962 7.864006 BFGS: 202 17:02:16 -754.858714 7.943806 BFGS: 203 17:02:16 -754.899367 8.027702 BFGS: 204 17:02:16 -754.938611 8.111892 BFGS: 205 17:02:16 -754.976990 8.197684 BFGS: 206 17:02:16 -755.015105 8.281904 BFGS: 207 17:02:16 -755.052825 8.367579 BFGS: 208 17:02:16 -755.091112 8.461189 BFGS: 209 17:02:16 -755.130099 8.552331 BFGS: 210 17:02:17 -755.170393 8.671281 BFGS: 211 17:02:17 -755.212159 8.796863 BFGS: 212 17:02:17 -755.256177 8.929297 BFGS: 213 17:02:17 -755.302629 9.069247 BFGS: 214 17:02:17 -755.352464 9.219544 BFGS: 215 17:02:17 -755.404660 9.372404 BFGS: 216 17:02:17 -755.460591 9.535255 BFGS: 217 17:02:17 -755.520797 9.708281 BFGS: 218 17:02:17 -755.584044 9.889050 BFGS: 219 17:02:17 -755.651797 10.082789 BFGS: 220 17:02:17 -755.723923 10.289446 BFGS: 221 17:02:17 -755.799462 10.507641 BFGS: 222 17:02:17 -755.879497 10.741207 BFGS: 223 17:02:17 -755.963285 10.991243 BFGS: 224 17:02:18 -756.048316 11.254040 BFGS: 225 17:02:18 -756.133518 11.519105 BFGS: 226 17:02:18 -756.218597 11.792193 BFGS: 227 17:02:18 -756.303168 12.071753 BFGS: 228 17:02:18 -756.387072 12.357903 BFGS: 229 17:02:18 -756.470066 12.650314 BFGS: 230 17:02:18 -756.551503 12.944117 BFGS: 231 17:02:18 -756.631865 13.242023 BFGS: 232 17:02:18 -756.713003 13.544180 BFGS: 233 17:02:18 -756.802968 13.874520 BFGS: 234 17:02:18 -756.920264 14.289631 BFGS: 235 17:02:18 -757.040947 14.734482 BFGS: 236 17:02:18 -757.154219 15.173717 BFGS: 237 17:02:19 -757.263125 15.631638 BFGS: 238 17:02:19 -757.371528 16.093326 BFGS: 239 17:02:19 -757.475488 16.559436 BFGS: 240 17:02:19 -757.577183 17.028815 BFGS: 241 17:02:19 -757.687723 17.503272 BFGS: 242 17:02:19 -757.820508 17.951279 BFGS: 243 17:02:19 -757.973889 18.387303 BFGS: 244 17:02:19 -758.146542 18.819115 BFGS: 245 17:02:19 -758.337800 19.256582 BFGS: 246 17:02:19 -758.548446 19.695877 BFGS: 247 17:02:19 -758.778456 20.134675 BFGS: 248 17:02:19 -759.026960 20.569550 BFGS: 249 17:02:20 -759.291708 20.996497 BFGS: 250 17:02:20 -759.569194 21.409871 BFGS: 251 17:02:20 -759.853949 21.802756 BFGS: 252 17:02:21 -760.137839 22.171714 BFGS: 253 17:02:21 -760.405487 22.523735 BFGS: 254 17:02:21 -760.655579 22.846538 BFGS: 255 17:02:22 -760.887090 23.133651 BFGS: 256 17:02:22 -761.097250 23.389183 BFGS: 257 17:02:22 -761.283747 23.613685 BFGS: 258 17:02:22 -761.446789 23.808567 BFGS: 259 17:02:23 -761.586489 23.983941 BFGS: 260 17:02:23 -761.705959 24.139051 BFGS: 261 17:02:23 -761.806644 24.286437 BFGS: 262 17:02:24 -761.892302 24.428731 BFGS: 263 17:02:24 -761.966569 24.566687 BFGS: 264 17:02:24 -762.032942 24.708413 BFGS: 265 17:02:25 -762.094190 24.856638 BFGS: 266 17:02:25 -762.153907 25.005196 BFGS: 267 17:02:26 -762.213689 25.164590 BFGS: 268 17:02:26 -762.275082 25.339813 BFGS: 269 17:02:26 -762.338968 25.527741 BFGS: 270 17:02:27 -762.405118 25.733679 BFGS: 271 17:02:27 -762.473934 25.952431 BFGS: 272 17:02:28 -762.545325 26.181828 BFGS: 273 17:02:28 -762.619113 26.420562 BFGS: 274 17:02:29 -762.694832 26.668398 BFGS: 275 17:02:29 -762.771467 26.922196 BFGS: 276 17:02:29 -762.848011 27.177587 BFGS: 277 17:02:30 -762.925020 27.425402 BFGS: 278 17:02:30 -763.002876 27.679234 BFGS: 279 17:02:31 -763.082066 27.925865 BFGS: 280 17:02:31 -763.161632 28.178276 BFGS: 281 17:02:32 -763.242319 28.425034 BFGS: 282 17:02:32 -763.323934 28.673163 BFGS: 283 17:02:33 -763.406872 28.918073 BFGS: 284 17:02:34 -763.491251 29.162989 BFGS: 285 17:02:35 -763.577511 29.405897 BFGS: 286 17:02:35 -763.666609 29.646935 BFGS: 287 17:02:36 -763.758228 29.891223 BFGS: 288 17:02:36 -763.853225 30.132710 BFGS: 289 17:02:36 -763.952276 30.377381 BFGS: 290 17:02:36 -764.056339 30.622094 BFGS: 291 17:02:37 -764.166486 30.871483 BFGS: 292 17:02:37 -764.284147 31.123994 BFGS: 293 17:02:38 -764.411162 31.382529 BFGS: 294 17:02:38 -764.549509 31.647928 BFGS: 295 17:02:39 -764.702020 31.917674 BFGS: 296 17:02:39 -764.871778 32.196728 BFGS: 297 17:02:39 -765.062966 32.475772 BFGS: 298 17:02:40 -765.277101 32.736714 BFGS: 299 17:02:40 -765.512889 32.954813 BFGS: 300 17:02:41 -765.744883 33.087442 BFGS: 301 17:02:41 -765.954255 32.980780 BFGS: 302 17:02:41 -766.114440 32.772766 BFGS: 303 17:02:41 -766.232285 32.477514 BFGS: 304 17:02:41 -766.356861 32.399678 BFGS: 305 17:02:41 -766.462610 32.204509 BFGS: 306 17:02:41 -766.577646 32.115334 BFGS: 307 17:02:41 -766.692249 32.032203 BFGS: 308 17:02:41 -766.811176 31.977856 BFGS: 309 17:02:41 -766.932669 31.944498 BFGS: 310 17:02:41 -767.056644 31.925443 BFGS: 311 17:02:41 -767.182428 31.920211 BFGS: 312 17:02:41 -767.309620 31.923877 BFGS: 313 17:02:41 -767.437233 31.931553 BFGS: 314 17:02:42 -767.565114 31.949575 BFGS: 315 17:02:42 -767.692890 31.969454 BFGS: 316 17:02:42 -767.819728 31.993222 BFGS: 317 17:02:42 -767.945615 32.018369 BFGS: 318 17:02:42 -768.070023 32.045835 BFGS: 319 17:02:43 -768.192529 32.070559 BFGS: 320 17:02:43 -768.313050 32.100929 BFGS: 321 17:02:44 -768.431282 32.130698 BFGS: 322 17:02:44 -768.547187 32.161838 BFGS: 323 17:02:44 -768.660611 32.193626 BFGS: 324 17:02:45 -768.771502 32.224856 BFGS: 325 17:02:45 -768.879725 32.258116 BFGS: 326 17:02:46 -768.985655 32.291529 BFGS: 327 17:02:46 -769.089128 32.322705 BFGS: 328 17:02:47 -769.190048 32.357387 BFGS: 329 17:02:47 -769.288505 32.394855 BFGS: 330 17:02:47 -769.385112 32.431985 BFGS: 331 17:02:48 -769.479212 32.471640 BFGS: 332 17:02:48 -769.571648 32.510417 BFGS: 333 17:02:49 -769.661896 32.550843 BFGS: 334 17:02:49 -769.750571 32.591193 BFGS: 335 17:02:49 -769.837435 32.632583 BFGS: 336 17:02:50 -769.922884 32.673830 BFGS: 337 17:02:50 -770.006795 32.716230 BFGS: 338 17:02:51 -770.089136 32.757903 BFGS: 339 17:02:51 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-851.319905 10.778119 BFGS: 705 17:04:57 -851.381558 10.955961 BFGS: 706 17:04:57 -851.430306 11.566855 BFGS: 707 17:04:57 -851.487529 11.847093 BFGS: 708 17:04:58 -851.634341 12.561055 BFGS: 709 17:04:58 -851.794377 13.437467 BFGS: 710 17:04:58 -851.848008 13.513963 BFGS: 711 17:04:58 -851.875704 13.447760 BFGS: 712 17:04:59 -851.891287 13.226244 BFGS: 713 17:04:59 -851.901938 13.097958 BFGS: 714 17:04:59 -851.909789 12.993344 BFGS: 715 17:05:00 -851.914118 12.972958 BFGS: 716 17:05:00 -851.916163 12.975795 BFGS: 717 17:05:00 -851.917377 12.975266 BFGS: 718 17:05:01 -851.917960 12.967428 BFGS: 719 17:05:01 -851.918431 12.947753 BFGS: 720 17:05:01 -851.918584 12.937592 BFGS: 721 17:05:01 -851.918669 12.924563 BFGS: 722 17:05:02 -851.918684 12.923441 BFGS: 723 17:05:02 -851.918775 12.918234 BFGS: 724 17:05:02 -851.918896 12.914705 BFGS: 725 17:05:02 -851.919253 12.907483 BFGS: 726 17:05:02 -851.920154 12.897275 BFGS: 727 17:05:02 -851.922569 12.879739 BFGS: 728 17:05:02 -851.928847 12.852194 BFGS: 729 17:05:02 -851.945420 12.807841 BFGS: 730 17:05:02 -851.988186 12.734360 BFGS: 731 17:05:02 -852.102670 12.610427 BFGS: 732 17:05:03 -852.343578 12.443397 BFGS: 733 17:05:03 -852.773706 12.233102 BFGS: 734 17:05:03 -853.476842 11.950913 BFGS: 735 17:05:03 -854.483120 11.547975 BFGS: 736 17:05:03 -855.679465 11.024254 BFGS: 737 17:05:03 -856.892452 10.427710 BFGS: 738 17:05:03 -858.018143 9.781711 BFGS: 739 17:05:04 -859.037163 9.108025 BFGS: 740 17:05:04 -859.948840 8.418216 BFGS: 741 17:05:04 -860.776069 7.707370 BFGS: 742 17:05:05 -861.506170 6.994317 BFGS: 743 17:05:05 -862.160361 6.259597 BFGS: 744 17:05:05 -862.736592 5.519050 BFGS: 745 17:05:06 -863.238636 4.771795 BFGS: 746 17:05:06 -863.670003 4.021770 BFGS: 747 17:05:07 -864.025646 3.271696 BFGS: 748 17:05:07 -864.308624 2.538476 BFGS: 749 17:05:07 -864.523286 1.793491 BFGS: 750 17:05:08 -864.665316 1.142704 BFGS: 751 17:05:08 -864.742109 0.550162 BFGS: 752 17:05:09 -864.754396 0.204603 BFGS: 753 17:05:09 -864.754923 0.390205 BFGS: 754 17:05:09 -864.756338 0.106574 BFGS: 755 17:05:10 -864.756589 0.025969 BFGS: 756 17:05:10 -864.756618 0.004819 BFGS: 757 17:05:11 -864.756618 0.001186 BFGS: 758 17:05:11 -864.756618 0.000295 BFGS: 759 17:05:12 -864.756618 0.000031 BFGS: 760 17:05:12 -864.756618 0.000006 BFGS: 761 17:05:12 -864.756618 0.000001 BFGS: 762 17:05:13 -864.756618 0.000000 BFGS: 763 17:05:13 -864.756618 0.000000 BFGS: 764 17:05:14 -864.756618 0.000000 BFGS: 765 17:05:14 -864.756618 0.000000 BFGS: 766 17:05:14 -864.756618 0.000000 Minimization converged after 766 steps. Maximum force component: 5.17158189013899e-09 eV/Angstrom Maximum stress component: 3.098793902661272e-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 = [[1.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.75692189e-12 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 0.00000000e+00 4.59144658e-17] [1.00000000e+00 6.30218176e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [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 5.14477350e-13 7.10209689e-01] [6.93193541e-01 5.14477350e-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([[11.942673932779043, -5.4350790980991785e-17, -2.6827483609175267], [-2.2076913664563952e-17, 4.88955734388695, -2.2155533669643726e-18], [-3.7995955089892846, 2.0462447544311658e-17, 4.970314902900403]]) forces = [[-1.52516474e-27 3.32480109e-10 -1.19286096e-28] [-1.50118592e-27 3.32480109e-10 -1.50653193e-28] [ 1.51317533e-27 -3.32480109e-10 1.34969644e-28] [ 1.50118592e-27 -3.32480109e-10 1.50653193e-28] [ 9.31943297e-10 3.78311926e-10 -1.31489146e-09] [-9.31943297e-10 3.78311926e-10 1.31489146e-09] [ 9.31943297e-10 3.78311926e-10 -1.31489146e-09] [-9.31943297e-10 3.78311926e-10 1.31489146e-09] [-9.31943297e-10 -3.78311926e-10 1.31489146e-09] [ 9.31943297e-10 -3.78311926e-10 -1.31489146e-09] [-9.31943297e-10 -3.78311926e-10 1.31489146e-09] [ 9.31943297e-10 -3.78311926e-10 -1.31489146e-09] [-6.75684699e-10 2.71909059e-09 8.01009176e-10] [ 6.75684699e-10 2.71909059e-09 -8.01009176e-10] [-6.75684699e-10 2.71909059e-09 8.01009176e-10] [ 6.75684699e-10 2.71909059e-09 -8.01009176e-10] [ 6.75684699e-10 -2.71909059e-09 -8.01009176e-10] [-6.75684699e-10 -2.71909059e-09 8.01009176e-10] [ 6.75684699e-10 -2.71909059e-09 -8.01009176e-10] [-6.75684699e-10 -2.71909059e-09 8.01009176e-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] [-5.17158189e-09 1.13621272e-10 -1.85359921e-09] [ 5.17158189e-09 1.13621272e-10 1.85359921e-09] [-5.17158189e-09 1.13621272e-10 -1.85359921e-09] [ 5.17158189e-09 1.13621272e-10 1.85359921e-09] [ 5.17158189e-09 -1.13621272e-10 1.85359921e-09] [-5.17158189e-09 -1.13621272e-10 -1.85359921e-09] [ 5.17158189e-09 -1.13621272e-10 1.85359921e-09] [-5.17158189e-09 -1.13621272e-10 -1.85359921e-09]] stress = [ 1.09205766e-10 -3.09879390e-10 -1.59813242e-10 5.27596416e-28 4.94088843e-11 6.78804320e-28] energy per atom = -27.023644325036827 =============================================== ==== 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 17:05:18 -348.268206 84.398378 BFGS: 1 17:05:18 -383.290806 32.837295 BFGS: 2 17:05:18 -393.936357 30.329686 BFGS: 3 17:05:18 -401.056065 28.955442 BFGS: 4 17:05:18 -407.061638 26.250858 BFGS: 5 17:05:18 -413.261662 24.530814 BFGS: 6 17:05:19 -420.453066 22.198075 BFGS: 7 17:05:19 -428.349684 19.718185 BFGS: 8 17:05:19 -436.301767 17.547557 BFGS: 9 17:05:19 -444.399172 15.845455 BFGS: 10 17:05:19 -452.088320 13.963741 BFGS: 11 17:05:20 -459.430072 12.201102 BFGS: 12 17:05:20 -466.315352 11.778406 BFGS: 13 17:05:20 -472.804256 11.618315 BFGS: 14 17:05:21 -478.992878 11.488439 BFGS: 15 17:05:21 -484.855094 11.158118 BFGS: 16 17:05:22 -490.455229 10.843847 BFGS: 17 17:05:22 -495.826224 10.464255 BFGS: 18 17:05:22 -501.030113 10.120992 BFGS: 19 17:05:22 -506.112599 9.814798 BFGS: 20 17:05:23 -511.133501 9.585248 BFGS: 21 17:05:23 -516.165336 10.898007 BFGS: 22 17:05:23 -521.294729 12.480149 BFGS: 23 17:05:24 -526.384864 13.963272 BFGS: 24 17:05:24 -531.753589 15.400088 BFGS: 25 17:05:24 -537.484856 16.727763 BFGS: 26 17:05:24 -543.752132 17.825810 BFGS: 27 17:05:24 -549.887609 18.070839 BFGS: 28 17:05:25 -553.439367 17.323779 BFGS: 29 17:05:25 -555.333005 17.641024 BFGS: 30 17:05:25 -556.851919 18.149989 BFGS: 31 17:05:26 -558.156390 18.551004 BFGS: 32 17:05:26 -559.318098 18.900350 BFGS: 33 17:05:26 -560.365344 19.184377 BFGS: 34 17:05:26 -561.323565 19.420817 BFGS: 35 17:05:27 -562.213740 19.621564 BFGS: 36 17:05:27 -563.055420 19.794009 BFGS: 37 17:05:27 -563.866031 19.944949 BFGS: 38 17:05:28 -564.659214 20.079929 BFGS: 39 17:05:28 -565.444580 20.205350 BFGS: 40 17:05:28 -566.228183 20.314155 BFGS: 41 17:05:28 -567.013835 20.414337 BFGS: 42 17:05:29 -567.803524 20.508644 BFGS: 43 17:05:29 -568.598559 20.592219 BFGS: 44 17:05:30 -569.400301 20.663285 BFGS: 45 17:05:30 -570.210587 20.728180 BFGS: 46 17:05:30 -571.028320 20.782116 BFGS: 47 17:05:31 -571.854122 20.837351 BFGS: 48 17:05:31 -572.687647 20.885923 BFGS: 49 17:05:31 -573.528226 20.925457 BFGS: 50 17:05:31 -574.375973 20.960178 BFGS: 51 17:05:32 -575.230550 20.993026 BFGS: 52 17:05:32 -576.091092 21.020109 BFGS: 53 17:05:32 -576.956765 21.043686 BFGS: 54 17:05:32 -577.826542 21.064631 BFGS: 55 17:05:33 -578.699839 21.083457 BFGS: 56 17:05:33 -579.575827 21.096197 BFGS: 57 17:05:33 -580.453498 21.111543 BFGS: 58 17:05:33 -581.331665 21.126955 BFGS: 59 17:05:33 -582.208714 21.141943 BFGS: 60 17:05:34 -583.083382 21.160239 BFGS: 61 17:05:34 -583.954059 21.175647 BFGS: 62 17:05:34 -584.819998 21.192182 BFGS: 63 17:05:34 -585.679896 21.209801 BFGS: 64 17:05:34 -586.532701 21.228858 BFGS: 65 17:05:35 -587.377488 21.249547 BFGS: 66 17:05:35 -588.213502 21.272045 BFGS: 67 17:05:35 -589.040171 21.296484 BFGS: 68 17:05:35 -589.857116 21.322966 BFGS: 69 17:05:36 -590.664815 21.355633 BFGS: 70 17:05:36 -591.462823 21.386450 BFGS: 71 17:05:36 -592.250699 21.419886 BFGS: 72 17:05:37 -593.029287 21.456462 BFGS: 73 17:05:37 -593.798920 21.507354 BFGS: 74 17:05:37 -594.558389 21.546613 BFGS: 75 17:05:38 -595.310092 21.591955 BFGS: 76 17:05:38 -596.054233 21.636606 BFGS: 77 17:05:38 -596.791619 21.692015 BFGS: 78 17:05:39 -597.522250 21.746414 BFGS: 79 17:05:39 -598.246661 21.797629 BFGS: 80 17:05:39 -598.966101 21.857693 BFGS: 81 17:05:39 -599.680276 21.913931 BFGS: 82 17:05:40 -600.390333 21.972534 BFGS: 83 17:05:40 -601.096718 22.032359 BFGS: 84 17:05:41 -601.799984 22.099138 BFGS: 85 17:05:41 -602.500040 22.169304 BFGS: 86 17:05:41 -603.197927 22.241818 BFGS: 87 17:05:42 -603.893959 22.310374 BFGS: 88 17:05:42 -604.589581 22.384078 BFGS: 89 17:05:43 -605.281637 22.465957 BFGS: 90 17:05:43 -605.978742 22.571761 BFGS: 91 17:05:43 -606.688774 22.696391 BFGS: 92 17:05:44 -607.425106 22.833750 BFGS: 93 17:05:44 -608.200694 22.979347 BFGS: 94 17:05:45 -609.028938 23.128004 BFGS: 95 17:05:45 -609.920736 23.274822 BFGS: 96 17:05:45 -610.884379 23.417709 BFGS: 97 17:05:45 -611.925954 23.552273 BFGS: 98 17:05:46 -613.051611 23.679489 BFGS: 99 17:05:46 -614.263919 23.797649 BFGS: 100 17:05:47 -615.563358 23.910430 BFGS: 101 17:05:47 -616.960387 24.019622 BFGS: 102 17:05:47 -618.450879 24.116788 BFGS: 103 17:05:48 -620.039846 24.199862 BFGS: 104 17:05:48 -621.726749 24.277683 BFGS: 105 17:05:48 -623.536241 24.338683 BFGS: 106 17:05:49 -625.457037 24.392361 BFGS: 107 17:05:49 -627.522965 24.443655 BFGS: 108 17:05:49 -629.743908 24.479789 BFGS: 109 17:05:49 -632.145435 24.513540 BFGS: 110 17:05:49 -634.756400 24.530556 BFGS: 111 17:05:49 -637.625797 24.534229 BFGS: 112 17:05:49 -640.800286 24.518544 BFGS: 113 17:05:50 -644.348584 24.471193 BFGS: 114 17:05:50 -648.309601 24.373184 BFGS: 115 17:05:50 -652.417699 24.213395 BFGS: 116 17:05:50 -655.776898 24.042683 BFGS: 117 17:05:50 -658.365801 23.897270 BFGS: 118 17:05:50 -660.499078 23.774660 BFGS: 119 17:05:51 -662.380274 23.664220 BFGS: 120 17:05:51 -664.116321 23.561587 BFGS: 121 17:05:51 -665.766261 23.467030 BFGS: 122 17:05:52 -667.360868 23.376983 BFGS: 123 17:05:52 -668.923732 23.294778 BFGS: 124 17:05:52 -670.457667 23.203214 BFGS: 125 17:05:53 -671.988664 23.106021 BFGS: 126 17:05:53 -673.513648 23.007291 BFGS: 127 17:05:53 -675.036173 22.903493 BFGS: 128 17:05:54 -676.561821 22.795735 BFGS: 129 17:05:55 -678.089371 22.682691 BFGS: 130 17:05:55 -679.620125 22.561090 BFGS: 131 17:05:55 -681.158991 22.429444 BFGS: 132 17:05:56 -682.703481 22.294276 BFGS: 133 17:05:56 -684.250537 22.148673 BFGS: 134 17:05:57 -685.805589 21.989758 BFGS: 135 17:05:57 -687.364544 21.818184 BFGS: 136 17:05:57 -688.927606 21.629803 BFGS: 137 17:05:57 -690.493804 21.429401 BFGS: 138 17:05:57 -692.059053 21.216919 BFGS: 139 17:05:57 -693.622521 20.982268 BFGS: 140 17:05:57 -695.184785 20.731616 BFGS: 141 17:05:57 -696.739679 20.457720 BFGS: 142 17:05:58 -698.291904 20.157540 BFGS: 143 17:05:58 -699.835375 19.839775 BFGS: 144 17:05:58 -701.371674 19.486211 BFGS: 145 17:05:58 -702.894518 19.238801 BFGS: 146 17:05:58 -704.424314 19.146595 BFGS: 147 17:05:58 -705.921412 19.060491 BFGS: 148 17:05:58 -707.444557 18.954258 BFGS: 149 17:05:58 -708.902533 18.868753 BFGS: 150 17:05:58 -710.454702 18.741830 BFGS: 151 17:05:58 -711.848236 18.657398 BFGS: 152 17:05:58 -713.452846 18.495846 BFGS: 153 17:05:58 -714.822878 18.410226 BFGS: 154 17:05:58 -716.389526 18.236852 BFGS: 155 17:05:58 -717.842944 18.110221 BFGS: 156 17:05:59 -719.179781 17.967097 BFGS: 157 17:05:59 -720.397442 17.841379 BFGS: 158 17:05:59 -721.518501 17.719151 BFGS: 159 17:05:59 -722.561082 17.607217 BFGS: 160 17:05:59 -723.542831 17.499983 BFGS: 161 17:05:59 -724.476211 17.411024 BFGS: 162 17:05:59 -725.373773 17.332862 BFGS: 163 17:05:59 -726.242259 17.258231 BFGS: 164 17:05:59 -727.088761 17.181585 BFGS: 165 17:06:00 -727.918609 17.117772 BFGS: 166 17:06:00 -728.736595 17.054222 BFGS: 167 17:06:00 -729.545319 17.004966 BFGS: 168 17:06:00 -730.347485 16.947269 BFGS: 169 17:06:01 -731.144256 16.894207 BFGS: 170 17:06:01 -731.938056 16.837777 BFGS: 171 17:06:01 -732.729065 16.788150 BFGS: 172 17:06:01 -733.519244 16.739037 BFGS: 173 17:06:02 -734.308108 16.700932 BFGS: 174 17:06:02 -735.096685 16.648803 BFGS: 175 17:06:02 -735.885588 16.606133 BFGS: 176 17:06:03 -736.675330 16.554598 BFGS: 177 17:06:03 -737.465624 16.508008 BFGS: 178 17:06:03 -738.257689 16.462537 BFGS: 179 17:06:03 -739.051060 16.415871 BFGS: 180 17:06:04 -739.845828 16.364847 BFGS: 181 17:06:04 -740.642059 16.315557 BFGS: 182 17:06:04 -741.439644 16.266829 BFGS: 183 17:06:05 -742.233926 16.207814 BFGS: 184 17:06:05 -743.018539 16.135170 BFGS: 185 17:06:05 -743.788241 16.048399 BFGS: 186 17:06:05 -744.536371 15.935023 BFGS: 187 17:06:06 -745.254149 15.799774 BFGS: 188 17:06:07 -745.937248 15.622135 BFGS: 189 17:06:07 -746.591246 15.420674 BFGS: 190 17:06:07 -747.231257 15.190772 BFGS: 191 17:06:08 -747.871007 14.952616 BFGS: 192 17:06:08 -748.516066 14.705937 BFGS: 193 17:06:08 -749.166385 14.458838 BFGS: 194 17:06:08 -749.822537 14.218698 BFGS: 195 17:06:09 -750.480548 13.971854 BFGS: 196 17:06:09 -751.143311 13.713032 BFGS: 197 17:06:09 -751.809583 13.462828 BFGS: 198 17:06:10 -752.478928 13.201041 BFGS: 199 17:06:10 -753.150122 12.948033 BFGS: 200 17:06:10 -753.825401 12.679151 BFGS: 201 17:06:10 -754.502246 12.427240 BFGS: 202 17:06:11 -755.182873 12.155455 BFGS: 203 17:06:11 -755.864069 11.906270 BFGS: 204 17:06:11 -756.548647 11.633305 BFGS: 205 17:06:12 -757.234411 11.377121 BFGS: 206 17:06:12 -757.924306 11.099374 BFGS: 207 17:06:12 -758.616875 10.838641 BFGS: 208 17:06:12 -759.314064 10.561405 BFGS: 209 17:06:13 -760.014461 10.303064 BFGS: 210 17:06:13 -760.718036 10.027370 BFGS: 211 17:06:13 -761.425694 10.101484 BFGS: 212 17:06:14 -762.137719 10.280376 BFGS: 213 17:06:14 -762.853960 10.450923 BFGS: 214 17:06:14 -763.574492 10.612199 BFGS: 215 17:06:14 -764.299969 10.764117 BFGS: 216 17:06:15 -765.031511 10.900488 BFGS: 217 17:06:15 -765.769033 11.028348 BFGS: 218 17:06:15 -766.513930 11.140788 BFGS: 219 17:06:16 -767.267716 11.242259 BFGS: 220 17:06:16 -768.030201 11.329692 BFGS: 221 17:06:16 -768.803199 11.400585 BFGS: 222 17:06:17 -769.587232 11.457205 BFGS: 223 17:06:17 -770.385084 11.493030 BFGS: 224 17:06:17 -771.197168 11.514787 BFGS: 225 17:06:18 -772.030004 11.510385 BFGS: 226 17:06:18 -772.884141 11.488500 BFGS: 227 17:06:18 -773.696299 11.437975 BFGS: 228 17:06:19 -774.462173 11.378070 BFGS: 229 17:06:19 -775.172662 11.289463 BFGS: 230 17:06:19 -775.854347 11.199812 BFGS: 231 17:06:19 -776.487864 11.076938 BFGS: 232 17:06:20 -777.107236 10.965134 BFGS: 233 17:06:20 -777.682439 10.813652 BFGS: 234 17:06:20 -778.256119 10.685952 BFGS: 235 17:06:21 -778.791198 10.527353 BFGS: 236 17:06:21 -779.326547 10.390359 BFGS: 237 17:06:21 -779.833112 10.216772 BFGS: 238 17:06:22 -780.339883 10.055850 BFGS: 239 17:06:22 -780.829299 9.876082 BFGS: 240 17:06:23 -781.316938 9.706590 BFGS: 241 17:06:23 -781.792885 9.528320 BFGS: 242 17:06:23 -782.266237 9.356819 BFGS: 243 17:06:23 -782.731561 9.180915 BFGS: 244 17:06:24 -783.194659 9.010600 BFGS: 245 17:06:24 -783.651820 8.841578 BFGS: 246 17:06:24 -784.107535 8.682396 BFGS: 247 17:06:25 -784.557562 8.520486 BFGS: 248 17:06:25 -785.004173 8.367854 BFGS: 249 17:06:25 -785.446228 8.213979 BFGS: 250 17:06:25 -785.885140 8.066033 BFGS: 251 17:06:25 -786.315240 7.921584 BFGS: 252 17:06:25 -786.738388 7.783466 BFGS: 253 17:06:26 -787.158176 7.649852 BFGS: 254 17:06:26 -787.573928 7.521412 BFGS: 255 17:06:26 -787.991581 7.401250 BFGS: 256 17:06:26 -788.391683 7.282844 BFGS: 257 17:06:27 -788.864482 7.153037 BFGS: 258 17:06:27 -789.320043 7.027473 BFGS: 259 17:06:27 -789.767878 6.914182 BFGS: 260 17:06:28 -790.231908 6.792594 BFGS: 261 17:06:28 -790.726428 6.819901 BFGS: 262 17:06:28 -791.245841 6.896177 BFGS: 263 17:06:29 -791.803387 6.971107 BFGS: 264 17:06:29 -792.403105 7.058311 BFGS: 265 17:06:30 -793.054537 7.150410 BFGS: 266 17:06:30 -793.765136 7.249581 BFGS: 267 17:06:30 -794.544802 7.356581 BFGS: 268 17:06:31 -795.404441 7.469939 BFGS: 269 17:06:31 -796.358758 7.591369 BFGS: 270 17:06:32 -797.422151 7.726651 BFGS: 271 17:06:32 -798.612760 7.874438 BFGS: 272 17:06:32 -799.952556 8.233691 BFGS: 273 17:06:33 -801.468323 8.833753 BFGS: 274 17:06:33 -803.183515 9.487911 BFGS: 275 17:06:33 -805.118092 10.192120 BFGS: 276 17:06:34 -807.275088 10.923089 BFGS: 277 17:06:34 -809.616257 11.647792 BFGS: 278 17:06:34 -812.043094 12.317403 BFGS: 279 17:06:34 -814.286287 12.786415 BFGS: 280 17:06:34 -816.308498 13.104277 BFGS: 281 17:06:34 -818.165650 13.306776 BFGS: 282 17:06:35 -819.660302 13.408398 BFGS: 283 17:06:35 -820.955939 13.456938 BFGS: 284 17:06:35 -822.143649 13.472769 BFGS: 285 17:06:36 -823.263026 13.467817 BFGS: 286 17:06:36 -824.335666 13.455714 BFGS: 287 17:06:36 -825.374658 13.435358 BFGS: 288 17:06:37 -826.380037 13.412846 BFGS: 289 17:06:37 -827.372250 13.389144 BFGS: 290 17:06:37 -828.338317 13.363903 BFGS: 291 17:06:38 -829.296723 13.341134 BFGS: 292 17:06:38 -830.233478 13.316670 BFGS: 293 17:06:39 -831.165145 13.297565 BFGS: 294 17:06:39 -832.077674 13.272468 BFGS: 295 17:06:39 -832.989634 13.255916 BFGS: 296 17:06:40 -833.880512 13.233061 BFGS: 297 17:06:40 -834.776232 13.220581 BFGS: 298 17:06:41 -835.644851 13.198608 BFGS: 299 17:06:41 -836.530205 13.192716 BFGS: 300 17:06:41 -837.379397 13.164300 BFGS: 301 17:06:42 -838.254599 13.161196 BFGS: 302 17:06:42 -839.078528 13.121037 BFGS: 303 17:06:43 -839.946817 13.124119 BFGS: 304 17:06:43 -840.746066 13.070343 BFGS: 305 17:06:44 -841.595655 13.071352 BFGS: 306 17:06:44 -842.378703 13.012249 BFGS: 307 17:06:44 -843.203445 12.994707 BFGS: 308 17:06:45 -843.975445 12.928183 BFGS: 309 17:06:45 -844.770210 12.886780 BFGS: 310 17:06:45 -845.526317 12.807533 BFGS: 311 17:06:46 -846.291874 12.740160 BFGS: 312 17:06:46 -847.027294 12.639874 BFGS: 313 17:06:46 -847.762088 12.541318 BFGS: 314 17:06:47 -848.470304 12.413709 BFGS: 315 17:06:47 -849.171363 12.280564 BFGS: 316 17:06:47 -849.846343 12.117464 BFGS: 317 17:06:48 -850.513126 11.942247 BFGS: 318 17:06:48 -851.152408 11.736740 BFGS: 319 17:06:49 -851.779742 11.516453 BFGS: 320 17:06:49 -852.379242 11.265006 BFGS: 321 17:06:50 -852.964753 10.996298 BFGS: 322 17:06:50 -853.521795 10.696353 BFGS: 323 17:06:50 -854.063971 10.377894 BFGS: 324 17:06:50 -854.577126 10.028552 BFGS: 325 17:06:50 -855.075729 9.660163 BFGS: 326 17:06:50 -855.544862 9.261494 BFGS: 327 17:06:51 -856.001037 8.843201 BFGS: 328 17:06:51 -856.427230 8.395399 BFGS: 329 17:06:52 -856.843642 7.929085 BFGS: 330 17:06:52 -857.228632 7.735385 BFGS: 331 17:06:53 -857.609437 7.527302 BFGS: 332 17:06:53 -857.956292 7.292922 BFGS: 333 17:06:54 -858.311880 7.042813 BFGS: 334 17:06:54 -858.629397 6.948096 BFGS: 335 17:06:55 -858.972501 6.871242 BFGS: 336 17:06:55 -859.273535 6.781245 BFGS: 337 17:06:56 -859.630906 6.623849 BFGS: 338 17:06:57 -859.946023 6.443982 BFGS: 339 17:06:57 -860.354432 6.140495 BFGS: 340 17:06:58 -860.730457 5.790613 BFGS: 341 17:06:58 -861.156844 5.356442 BFGS: 342 17:06:59 -861.555265 4.900753 BFGS: 343 17:06:59 -861.923086 4.490456 BFGS: 344 17:07:00 -862.273414 4.071715 BFGS: 345 17:07:00 -862.595022 3.708358 BFGS: 346 17:07:01 -862.903377 3.331131 BFGS: 347 17:07:02 -863.188369 2.995443 BFGS: 348 17:07:02 -863.458940 2.645041 BFGS: 349 17:07:03 -863.707057 2.597324 BFGS: 350 17:07:03 -863.936897 2.512234 BFGS: 351 17:07:04 -864.142169 2.369065 BFGS: 352 17:07:04 -864.323466 2.170833 BFGS: 353 17:07:05 -864.475437 1.907489 BFGS: 354 17:07:05 -864.596321 1.569107 BFGS: 355 17:07:06 -864.678817 1.125700 BFGS: 356 17:07:06 -864.712987 0.809099 BFGS: 357 17:07:06 -864.724167 0.698891 BFGS: 358 17:07:07 -864.744254 0.434061 BFGS: 359 17:07:07 -864.748760 0.328640 BFGS: 360 17:07:08 -864.750615 0.255578 BFGS: 361 17:07:08 -864.752183 0.191494 BFGS: 362 17:07:08 -864.754146 0.110970 BFGS: 363 17:07:08 -864.755374 0.074547 BFGS: 364 17:07:09 -864.756033 0.078170 BFGS: 365 17:07:09 -864.756351 0.066657 BFGS: 366 17:07:10 -864.756488 0.045396 BFGS: 367 17:07:10 -864.756537 0.030691 BFGS: 368 17:07:10 -864.756568 0.021540 BFGS: 369 17:07:11 -864.756590 0.016582 BFGS: 370 17:07:11 -864.756603 0.015651 BFGS: 371 17:07:11 -864.756608 0.011784 BFGS: 372 17:07:11 -864.756613 0.008133 BFGS: 373 17:07:12 -864.756616 0.005278 BFGS: 374 17:07:12 -864.756618 0.002049 BFGS: 375 17:07:12 -864.756618 0.000428 BFGS: 376 17:07:12 -864.756618 0.000082 BFGS: 377 17:07:13 -864.756618 0.000052 BFGS: 378 17:07:13 -864.756618 0.000022 BFGS: 379 17:07:13 -864.756618 0.000007 BFGS: 380 17:07:13 -864.756618 0.000005 BFGS: 381 17:07:14 -864.756618 0.000004 BFGS: 382 17:07:14 -864.756618 0.000003 BFGS: 383 17:07:14 -864.756618 0.000003 BFGS: 384 17:07:15 -864.756618 0.000002 BFGS: 385 17:07:15 -864.756618 0.000002 BFGS: 386 17:07:15 -864.756618 0.000002 BFGS: 387 17:07:16 -864.756618 0.000001 BFGS: 388 17:07:16 -864.756618 0.000001 BFGS: 389 17:07:16 -864.756618 0.000001 BFGS: 390 17:07:17 -864.756618 0.000001 BFGS: 391 17:07:17 -864.756618 0.000001 BFGS: 392 17:07:17 -864.756618 0.000001 BFGS: 393 17:07:18 -864.756618 0.000001 BFGS: 394 17:07:18 -864.756618 0.000000 BFGS: 395 17:07:19 -864.756618 0.000000 BFGS: 396 17:07:20 -864.756618 0.000000 BFGS: 397 17:07:20 -864.756618 0.000000 BFGS: 398 17:07:21 -864.756618 0.000000 BFGS: 399 17:07:21 -864.756618 0.000000 BFGS: 400 17:07:21 -864.756618 0.000000 BFGS: 401 17:07:22 -864.756618 0.000000 BFGS: 402 17:07:22 -864.756618 0.000000 BFGS: 403 17:07:23 -864.756618 0.000000 BFGS: 404 17:07:23 -864.756618 0.000000 BFGS: 405 17:07:24 -864.756618 0.000000 BFGS: 406 17:07:24 -864.756618 0.000000 BFGS: 407 17:07:25 -864.756618 0.000000 BFGS: 408 17:07:25 -864.756618 0.000000 BFGS: 409 17:07:25 -864.756618 0.000000 BFGS: 410 17:07:26 -864.756618 0.000000 BFGS: 411 17:07:26 -864.756618 0.000000 BFGS: 412 17:07:26 -864.756618 0.000000 BFGS: 413 17:07:27 -864.756618 0.000000 BFGS: 414 17:07:27 -864.756618 0.000000 BFGS: 415 17:07:27 -864.756618 0.000000 BFGS: 416 17:07:27 -864.756618 0.000000 BFGS: 417 17:07:27 -864.756618 0.000000 Minimization converged after 417 steps. Maximum force component: 9.421153245398403e-09 eV/Angstrom Maximum stress component: 2.2391809791276436e-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 = [[5.39340690e-17 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [1.26996587e-15 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.17398247e-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 7.87143071e-49 4.63598834e-17] [0.00000000e+00 7.56261811e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.52522458e-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 7.84261545e-13 2.89790311e-01] [3.06806459e-01 7.84039500e-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([[12.234045613174032, 4.990279541088678e-17, -0.39080348754307426], [1.2603907988032253e-17, 4.889557343925022, -2.1556994572493603e-17], [-4.665884798106954, -3.453806305574346e-17, 4.167790219897038]]) forces = [[-1.91959876e-27 -7.63217434e-10 3.38869576e-27] [-1.81294520e-27 -7.63217434e-10 3.35992699e-27] [ 2.11261797e-27 7.63217434e-10 -3.39486155e-27] [ 2.06485616e-27 7.63217434e-10 -3.41869769e-27] [ 2.25262683e-09 -8.08347123e-10 -2.00918833e-09] [-2.25262683e-09 -8.08347123e-10 2.00918833e-09] [ 2.25262683e-09 -8.08347123e-10 -2.00918833e-09] [-2.25262683e-09 -8.08347123e-10 2.00918833e-09] [-2.25262683e-09 8.08347123e-10 2.00918833e-09] [ 2.25262683e-09 8.08347123e-10 -2.00918833e-09] [-2.25262683e-09 8.08347123e-10 2.00918833e-09] [ 2.25262683e-09 8.08347123e-10 -2.00918833e-09] [-6.94337352e-10 -1.72062137e-09 -3.17986329e-09] [ 6.94337352e-10 -1.72062137e-09 3.17986329e-09] [-6.94337352e-10 -1.72062137e-09 -3.17986329e-09] [ 6.94337352e-10 -1.72062137e-09 3.17986329e-09] [ 6.94337352e-10 1.72062137e-09 3.17986329e-09] [-6.94337352e-10 1.72062137e-09 -3.17986329e-09] [ 6.94337352e-10 1.72062137e-09 3.17986329e-09] [-6.94337352e-10 1.72062137e-09 -3.17986329e-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] [ 5.95478335e-09 3.12295063e-10 9.42115325e-09] [-5.95478335e-09 3.12295063e-10 -9.42115325e-09] [ 5.95478335e-09 3.12295063e-10 9.42115325e-09] [-5.95478335e-09 3.12295063e-10 -9.42115325e-09] [-5.95478335e-09 -3.12295063e-10 -9.42115325e-09] [ 5.95478335e-09 -3.12295063e-10 9.42115325e-09] [-5.95478335e-09 -3.12295063e-10 -9.42115325e-09] [ 5.95478335e-09 -3.12295063e-10 9.42115325e-09]] stress = [ 1.02908223e-10 5.03225866e-11 2.23918098e-10 -3.82746753e-26 6.01876327e-11 -1.04949257e-26] energy per atom = -27.02364432503669 =============================================== 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.