element(s): ['O', 'V'] AFLOW prototype label: A2B_mC24_12_4i_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3936', '0.30126033', '0.98374161', '149.4416', '0.63138523', '0.99378358', '0.11378621', '0.35198129', '0.18857794', '0.630914', '0.56711268', '0.70232285', '0.41776886', '0.72220062', '0.91268084', '0.31200937'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.63138523 0. 0.99378358] [0.11378621 0. 0.35198129] [0.18857794 0. 0.630914 ] [0.56711268 0. 0.70232285] [0.41776886 0. 0.72220062] [0.91268084 0. 0.31200937]] spacegroup = 12 cell = [[12.3936, 0, 0], [0, 3.7337, 0], [-10.498756216607, 0, 6.1986627843642]] ========================================= Step Time Energy fmax BFGS: 0 14:45:56 24.437297 425.089527 BFGS: 1 14:45:57 -85.594644 164.209099 BFGS: 2 14:45:58 -103.469490 154.634991 BFGS: 3 14:45:58 -115.351139 145.401080 BFGS: 4 14:45:58 -125.443413 139.848405 BFGS: 5 14:45:58 -135.438264 132.430199 BFGS: 6 14:45:59 -146.010188 126.054795 BFGS: 7 14:45:59 -156.638240 119.486854 BFGS: 8 14:45:59 -167.100171 112.575069 BFGS: 9 14:45:59 -177.138326 105.938415 BFGS: 10 14:45:59 -187.307937 99.487911 BFGS: 11 14:45:59 -197.415434 93.580089 BFGS: 12 14:46:00 -208.604615 87.810547 BFGS: 13 14:46:00 -220.460494 82.216961 BFGS: 14 14:46:00 -231.406840 77.200730 BFGS: 15 14:46:00 -241.970368 72.157051 BFGS: 16 14:46:00 -252.437553 66.686684 BFGS: 17 14:46:00 -262.546358 60.728634 BFGS: 18 14:46:00 -270.905156 55.120838 BFGS: 19 14:46:01 -278.127630 49.695703 BFGS: 20 14:46:01 -284.552668 44.408441 BFGS: 21 14:46:01 -290.411607 39.235956 BFGS: 22 14:46:02 -294.973765 34.997794 BFGS: 23 14:46:02 -298.631207 31.512160 BFGS: 24 14:46:02 -301.710635 28.523332 BFGS: 25 14:46:03 -304.388893 25.934294 BFGS: 26 14:46:03 -306.777939 23.668794 BFGS: 27 14:46:03 -308.952298 21.683375 BFGS: 28 14:46:04 -310.971758 19.938027 BFGS: 29 14:46:04 -312.878826 18.414106 BFGS: 30 14:46:04 -314.710007 17.106545 BFGS: 31 14:46:04 -316.504178 16.001963 BFGS: 32 14:46:04 -318.282696 15.105805 BFGS: 33 14:46:04 -320.080555 14.413242 BFGS: 34 14:46:05 -321.964823 13.900685 BFGS: 35 14:46:05 -324.021722 13.560334 BFGS: 36 14:46:05 -326.354638 13.403782 BFGS: 37 14:46:05 -329.076563 13.433489 BFGS: 38 14:46:05 -332.272154 13.542663 BFGS: 39 14:46:05 -335.926277 13.256973 BFGS: 40 14:46:05 -339.658191 13.432040 BFGS: 41 14:46:05 -342.281201 13.550053 BFGS: 42 14:46:06 -343.776043 13.606157 BFGS: 43 14:46:06 -344.915072 13.653443 BFGS: 44 14:46:06 -345.918231 13.714412 BFGS: 45 14:46:07 -346.846636 13.780066 BFGS: 46 14:46:07 -347.721521 13.834985 BFGS: 47 14:46:07 -348.554882 13.887523 BFGS: 48 14:46:08 -349.353270 13.931306 BFGS: 49 14:46:08 -350.121279 13.970728 BFGS: 50 14:46:08 -350.862895 14.006998 BFGS: 51 14:46:08 -351.580950 14.040637 BFGS: 52 14:46:08 -352.278492 14.076415 BFGS: 53 14:46:09 -352.957990 14.114316 BFGS: 54 14:46:09 -353.621884 14.146323 BFGS: 55 14:46:09 -354.272075 14.178230 BFGS: 56 14:46:09 -354.909676 14.209597 BFGS: 57 14:46:09 -355.536745 14.248982 BFGS: 58 14:46:09 -356.154079 14.284277 BFGS: 59 14:46:10 -356.763219 14.320820 BFGS: 60 14:46:10 -357.364954 14.355161 BFGS: 61 14:46:10 -357.959857 14.389439 BFGS: 62 14:46:10 -358.549224 14.435984 BFGS: 63 14:46:11 -359.132977 14.471398 BFGS: 64 14:46:11 -359.712260 14.506938 BFGS: 65 14:46:11 -360.287674 14.548821 BFGS: 66 14:46:11 -360.859632 14.587714 BFGS: 67 14:46:12 -361.428918 14.626928 BFGS: 68 14:46:12 -361.996068 14.664024 BFGS: 69 14:46:12 -362.560980 14.698598 BFGS: 70 14:46:13 -363.124459 14.739400 BFGS: 71 14:46:13 -363.797277 14.823111 BFGS: 72 14:46:13 -364.321516 14.841220 BFGS: 73 14:46:13 -364.840989 14.885723 BFGS: 74 14:46:14 -365.367083 14.921301 BFGS: 75 14:46:14 -365.890428 14.970369 BFGS: 76 14:46:14 -366.426544 15.004837 BFGS: 77 14:46:15 -367.051151 14.975010 BFGS: 78 14:46:15 -367.624490 15.016821 BFGS: 79 14:46:15 -368.206919 15.057124 BFGS: 80 14:46:15 -368.794508 15.089885 BFGS: 81 14:46:16 -369.388514 15.117301 BFGS: 82 14:46:16 -369.981690 15.142720 BFGS: 83 14:46:16 -370.567030 15.188363 BFGS: 84 14:46:16 -371.170012 15.206923 BFGS: 85 14:46:17 -371.775670 15.211467 BFGS: 86 14:46:17 -372.381606 15.240907 BFGS: 87 14:46:17 -372.988410 15.259677 BFGS: 88 14:46:17 -373.595544 15.276631 BFGS: 89 14:46:17 -374.203090 15.290950 BFGS: 90 14:46:17 -374.811132 15.306727 BFGS: 91 14:46:17 -375.420393 15.316259 BFGS: 92 14:46:17 -376.031529 15.326198 BFGS: 93 14:46:17 -376.644353 15.328930 BFGS: 94 14:46:17 -377.262602 15.331614 BFGS: 95 14:46:17 -377.888564 15.326532 BFGS: 96 14:46:17 -378.532731 15.319974 BFGS: 97 14:46:17 -379.205033 15.293102 BFGS: 98 14:46:17 -379.918203 15.266273 BFGS: 99 14:46:17 -380.620775 15.224543 BFGS: 100 14:46:18 -381.372586 15.182137 BFGS: 101 14:46:18 -382.095258 15.131974 BFGS: 102 14:46:18 -382.910946 15.074251 BFGS: 103 14:46:18 -383.676991 15.018902 BFGS: 104 14:46:18 -384.558918 14.950298 BFGS: 105 14:46:18 -385.432618 14.900251 BFGS: 106 14:46:18 -386.377077 14.875649 BFGS: 107 14:46:18 -387.321375 14.899348 BFGS: 108 14:46:18 -388.323227 14.864524 BFGS: 109 14:46:18 -389.337674 14.875789 BFGS: 110 14:46:18 -390.414159 14.825628 BFGS: 111 14:46:18 -391.512949 14.829346 BFGS: 112 14:46:18 -392.660022 14.756590 BFGS: 113 14:46:18 -393.846630 14.763071 BFGS: 114 14:46:18 -395.046630 14.648020 BFGS: 115 14:46:18 -396.274577 14.721061 BFGS: 116 14:46:18 -397.031105 14.906308 BFGS: 117 14:46:18 -397.858412 14.767395 BFGS: 118 14:46:19 -398.661648 14.791903 BFGS: 119 14:46:19 -399.449892 14.814707 BFGS: 120 14:46:19 -400.227782 14.843836 BFGS: 121 14:46:19 -400.998447 14.877279 BFGS: 122 14:46:19 -401.765789 14.908731 BFGS: 123 14:46:19 -402.531559 14.944245 BFGS: 124 14:46:19 -403.296306 14.983049 BFGS: 125 14:46:19 -404.062565 15.024324 BFGS: 126 14:46:19 -404.831021 15.070669 BFGS: 127 14:46:19 -405.600428 15.121199 BFGS: 128 14:46:19 -406.369631 15.171358 BFGS: 129 14:46:19 -407.139227 15.227973 BFGS: 130 14:46:19 -407.908384 15.284717 BFGS: 131 14:46:19 -408.675261 15.357362 BFGS: 132 14:46:19 -409.437714 15.435879 BFGS: 133 14:46:19 -410.192874 15.523709 BFGS: 134 14:46:19 -410.937569 15.619690 BFGS: 135 14:46:19 -411.670832 15.721232 BFGS: 136 14:46:19 -412.389135 15.831592 BFGS: 137 14:46:20 -413.091388 15.945627 BFGS: 138 14:46:20 -413.776436 16.059399 BFGS: 139 14:46:20 -414.441612 16.179459 BFGS: 140 14:46:20 -415.088312 16.299818 BFGS: 141 14:46:20 -415.717475 16.411738 BFGS: 142 14:46:20 -416.327098 16.524891 BFGS: 143 14:46:20 -416.921773 16.633224 BFGS: 144 14:46:20 -417.503412 16.728925 BFGS: 145 14:46:21 -418.072403 16.816158 BFGS: 146 14:46:21 -418.636303 16.891180 BFGS: 147 14:46:21 -419.196131 16.960507 BFGS: 148 14:46:21 -419.753367 17.023064 BFGS: 149 14:46:21 -420.310905 17.081805 BFGS: 150 14:46:21 -420.870054 17.131712 BFGS: 151 14:46:21 -421.440389 17.162305 BFGS: 152 14:46:22 -422.022856 17.190633 BFGS: 153 14:46:22 -422.632446 17.192966 BFGS: 154 14:46:22 -423.260984 17.192542 BFGS: 155 14:46:22 -423.995829 17.159598 BFGS: 156 14:46:22 -424.716303 18.157260 BFGS: 157 14:46:22 -425.737398 18.845398 BFGS: 158 14:46:23 -426.757210 19.736153 BFGS: 159 14:46:23 -427.794100 20.711401 BFGS: 160 14:46:23 -428.844602 21.790532 BFGS: 161 14:46:23 -429.899623 22.971629 BFGS: 162 14:46:23 -430.961905 24.275136 BFGS: 163 14:46:23 -432.024202 25.727182 BFGS: 164 14:46:24 -432.981838 27.195503 BFGS: 165 14:46:24 -433.817815 28.598181 BFGS: 166 14:46:24 -434.562724 29.905582 BFGS: 167 14:46:24 -435.256147 31.056103 BFGS: 168 14:46:25 -435.933766 32.071197 BFGS: 169 14:46:25 -436.617100 32.958079 BFGS: 170 14:46:25 -437.314778 33.748251 BFGS: 171 14:46:25 -438.030849 34.441329 BFGS: 172 14:46:26 -438.766792 35.059043 BFGS: 173 14:46:26 -439.521013 35.606589 BFGS: 174 14:46:26 -440.289429 36.090340 BFGS: 175 14:46:26 -441.068378 36.515117 BFGS: 176 14:46:27 -441.850426 36.891157 BFGS: 177 14:46:27 -442.624509 37.225261 BFGS: 178 14:46:27 -443.381397 37.557118 BFGS: 179 14:46:27 -444.115165 37.856296 BFGS: 180 14:46:28 -444.829317 38.271144 BFGS: 181 14:46:28 -445.526185 38.511117 BFGS: 182 14:46:28 -446.218234 39.045751 BFGS: 183 14:46:28 -446.909908 39.283809 BFGS: 184 14:46:29 -447.616233 39.718510 BFGS: 185 14:46:29 -448.342766 39.966322 BFGS: 186 14:46:29 -449.095325 40.256678 BFGS: 187 14:46:29 -449.875374 40.424224 BFGS: 188 14:46:30 -450.686300 40.568827 BFGS: 189 14:46:30 -451.529297 40.615337 BFGS: 190 14:46:30 -452.405308 40.605323 BFGS: 191 14:46:31 -453.311864 40.489734 BFGS: 192 14:46:31 -454.250753 40.289034 BFGS: 193 14:46:31 -455.221140 39.988713 BFGS: 194 14:46:32 -456.220966 39.587219 BFGS: 195 14:46:32 -457.246864 39.084817 BFGS: 196 14:46:32 -458.295743 38.467976 BFGS: 197 14:46:32 -459.363286 37.743683 BFGS: 198 14:46:33 -460.444284 36.920449 BFGS: 199 14:46:33 -461.534592 35.987013 BFGS: 200 14:46:33 -462.628200 34.959517 BFGS: 201 14:46:33 -463.722881 33.831350 BFGS: 202 14:46:34 -464.811692 32.604689 BFGS: 203 14:46:34 -465.890447 31.289446 BFGS: 204 14:46:34 -466.955247 29.880323 BFGS: 205 14:46:34 -468.001026 28.376262 BFGS: 206 14:46:34 -469.022744 26.771950 BFGS: 207 14:46:34 -470.013635 25.063100 BFGS: 208 14:46:34 -470.968567 23.236653 BFGS: 209 14:46:35 -471.880637 21.274746 BFGS: 210 14:46:35 -472.741601 19.131311 BFGS: 211 14:46:36 -473.536076 16.767853 BFGS: 212 14:46:36 -474.228752 14.135952 BFGS: 213 14:46:36 -474.749515 11.363569 BFGS: 214 14:46:36 -475.030575 10.781262 BFGS: 215 14:46:37 -475.269468 10.760111 BFGS: 216 14:46:37 -475.460131 10.907988 BFGS: 217 14:46:37 -475.628486 11.098869 BFGS: 218 14:46:37 -475.778790 11.279384 BFGS: 219 14:46:38 -475.914264 11.453528 BFGS: 220 14:46:38 -476.039006 11.617868 BFGS: 221 14:46:38 -476.157195 11.782066 BFGS: 222 14:46:39 -476.272788 11.944802 BFGS: 223 14:46:39 -476.389381 12.113656 BFGS: 224 14:46:39 -476.509872 12.284546 BFGS: 225 14:46:39 -476.636582 12.459950 BFGS: 226 14:46:40 -476.771180 12.639417 BFGS: 227 14:46:40 -476.914835 12.823841 BFGS: 228 14:46:40 -477.068004 13.006508 BFGS: 229 14:46:40 -477.231461 13.191472 BFGS: 230 14:46:41 -477.404919 13.375182 BFGS: 231 14:46:41 -477.588886 13.558954 BFGS: 232 14:46:41 -477.782588 13.735468 BFGS: 233 14:46:42 -477.985952 13.908147 BFGS: 234 14:46:42 -478.199174 14.074143 BFGS: 235 14:46:42 -478.421940 14.235818 BFGS: 236 14:46:42 -478.653897 14.386581 BFGS: 237 14:46:43 -478.892977 14.531988 BFGS: 238 14:46:43 -479.140542 14.665260 BFGS: 239 14:46:43 -479.395965 14.793532 BFGS: 240 14:46:44 -479.658729 14.907640 BFGS: 241 14:46:44 -479.929071 15.013420 BFGS: 242 14:46:44 -480.206633 15.108871 BFGS: 243 14:46:44 -480.489869 15.195390 BFGS: 244 14:46:45 -480.778757 15.270430 BFGS: 245 14:46:45 -481.074346 15.336703 BFGS: 246 14:46:45 -481.376315 15.390215 BFGS: 247 14:46:46 -481.684557 15.432753 BFGS: 248 14:46:46 -481.997533 15.457948 BFGS: 249 14:46:46 -482.316420 15.478478 BFGS: 250 14:46:47 -482.640695 15.715662 BFGS: 251 14:46:47 -482.970466 16.031746 BFGS: 252 14:46:47 -483.304957 16.338072 BFGS: 253 14:46:47 -483.644570 16.628899 BFGS: 254 14:46:47 -483.989109 16.907409 BFGS: 255 14:46:48 -484.338496 17.170599 BFGS: 256 14:46:48 -484.692528 17.419566 BFGS: 257 14:46:48 -485.051100 17.652399 BFGS: 258 14:46:48 -485.414072 17.869657 BFGS: 259 14:46:48 -485.779929 18.069969 BFGS: 260 14:46:49 -486.149448 18.255089 BFGS: 261 14:46:49 -486.521757 18.422887 BFGS: 262 14:46:49 -486.898145 18.572288 BFGS: 263 14:46:50 -487.278579 18.701951 BFGS: 264 14:46:50 -487.662432 18.816604 BFGS: 265 14:46:50 -488.048537 18.907173 BFGS: 266 14:46:51 -488.437328 18.981002 BFGS: 267 14:46:51 -488.828551 19.033397 BFGS: 268 14:46:51 -489.221627 19.067033 BFGS: 269 14:46:52 -489.616212 19.078742 BFGS: 270 14:46:52 -490.011746 19.067989 BFGS: 271 14:46:52 -490.406945 19.039967 BFGS: 272 14:46:52 -490.802445 18.988650 BFGS: 273 14:46:52 -491.197462 18.916238 BFGS: 274 14:46:53 -491.591530 18.820700 BFGS: 275 14:46:53 -491.982206 18.705778 BFGS: 276 14:46:53 -492.371473 18.566617 BFGS: 277 14:46:53 -492.757836 18.404842 BFGS: 278 14:46:54 -493.141015 18.221008 BFGS: 279 14:46:54 -493.520812 18.012668 BFGS: 280 14:46:54 -493.896539 17.784076 BFGS: 281 14:46:55 -494.267418 17.530787 BFGS: 282 14:46:55 -494.632761 17.257739 BFGS: 283 14:46:55 -494.992238 16.961632 BFGS: 284 14:46:56 -495.345160 16.646002 BFGS: 285 14:46:56 -495.691197 16.308751 BFGS: 286 14:46:56 -496.029718 15.953065 BFGS: 287 14:46:56 -496.360467 15.581650 BFGS: 288 14:46:57 -496.681523 15.190299 BFGS: 289 14:46:57 -496.994161 14.782133 BFGS: 290 14:46:57 -497.298000 14.359094 BFGS: 291 14:46:58 -497.592968 13.922021 BFGS: 292 14:46:58 -497.878558 13.473610 BFGS: 293 14:46:58 -498.154681 13.013199 BFGS: 294 14:46:59 -498.421019 12.544400 BFGS: 295 14:46:59 -498.677637 12.067322 BFGS: 296 14:46:59 -498.924388 11.585119 BFGS: 297 14:47:00 -499.160927 11.100104 BFGS: 298 14:47:00 -499.387771 10.612355 BFGS: 299 14:47:00 -499.605190 10.123700 BFGS: 300 14:47:01 -499.813131 9.636355 BFGS: 301 14:47:01 -500.011971 9.151498 BFGS: 302 14:47:02 -500.201359 8.673488 BFGS: 303 14:47:02 -500.382353 8.205000 BFGS: 304 14:47:02 -500.554714 7.736808 BFGS: 305 14:47:02 -500.719280 7.278766 BFGS: 306 14:47:03 -500.875995 6.830998 BFGS: 307 14:47:03 -501.025126 6.393939 BFGS: 308 14:47:03 -501.167149 5.968064 BFGS: 309 14:47:03 -501.302517 5.554392 BFGS: 310 14:47:04 -501.431405 5.404632 BFGS: 311 14:47:04 -501.554268 5.293160 BFGS: 312 14:47:04 -501.671264 5.179931 BFGS: 313 14:47:05 -501.782820 5.061476 BFGS: 314 14:47:05 -501.889091 4.944466 BFGS: 315 14:47:05 -501.990593 4.819437 BFGS: 316 14:47:05 -502.087219 4.691975 BFGS: 317 14:47:06 -502.179375 4.560311 BFGS: 318 14:47:06 -502.267165 4.426763 BFGS: 319 14:47:06 -502.350910 4.288717 BFGS: 320 14:47:07 -502.430646 4.149735 BFGS: 321 14:47:07 -502.506611 4.006188 BFGS: 322 14:47:07 -502.578925 3.867259 BFGS: 323 14:47:08 -502.647938 3.718792 BFGS: 324 14:47:08 -502.713452 3.567174 BFGS: 325 14:47:08 -502.775674 3.413465 BFGS: 326 14:47:09 -502.834667 3.257257 BFGS: 327 14:47:09 -502.890515 3.098877 BFGS: 328 14:47:09 -502.943273 2.938286 BFGS: 329 14:47:09 -502.992989 2.775728 BFGS: 330 14:47:10 -503.039703 2.611226 BFGS: 331 14:47:10 -503.083441 2.445035 BFGS: 332 14:47:10 -503.124248 2.279274 BFGS: 333 14:47:10 -503.162156 2.115477 BFGS: 334 14:47:10 -503.197248 1.948125 BFGS: 335 14:47:11 -503.229367 1.848545 BFGS: 336 14:47:11 -503.258611 1.802328 BFGS: 337 14:47:11 -503.284938 1.745700 BFGS: 338 14:47:11 -503.308395 1.684508 BFGS: 339 14:47:12 -503.328966 1.612247 BFGS: 340 14:47:12 -503.346730 1.536721 BFGS: 341 14:47:12 -503.361774 1.447900 BFGS: 342 14:47:12 -503.374182 1.359290 BFGS: 343 14:47:13 -503.384276 1.249561 BFGS: 344 14:47:13 -503.392519 1.149116 BFGS: 345 14:47:13 -503.400204 1.071490 BFGS: 346 14:47:13 -503.408361 0.933225 BFGS: 347 14:47:13 -503.424002 0.997319 BFGS: 348 14:47:14 -503.440704 1.081837 BFGS: 349 14:47:14 -503.450483 1.024367 BFGS: 350 14:47:14 -503.459029 0.921407 BFGS: 351 14:47:14 -503.468267 0.790287 BFGS: 352 14:47:15 -503.478939 0.687056 BFGS: 353 14:47:15 -503.488102 0.618448 BFGS: 354 14:47:15 -503.496425 0.597323 BFGS: 355 14:47:16 -503.498720 0.567064 BFGS: 356 14:47:16 -503.500716 0.567684 BFGS: 357 14:47:16 -503.503411 0.492623 BFGS: 358 14:47:17 -503.506189 0.359044 BFGS: 359 14:47:17 -503.507782 0.181046 BFGS: 360 14:47:17 -503.508445 0.116928 BFGS: 361 14:47:17 -503.508811 0.093373 BFGS: 362 14:47:18 -503.509052 0.068772 BFGS: 363 14:47:18 -503.509160 0.058608 BFGS: 364 14:47:18 -503.509199 0.035734 BFGS: 365 14:47:18 -503.509217 0.027064 BFGS: 366 14:47:19 -503.509227 0.018824 BFGS: 367 14:47:19 -503.509232 0.013205 BFGS: 368 14:47:19 -503.509236 0.011255 BFGS: 369 14:47:20 -503.509238 0.006339 BFGS: 370 14:47:20 -503.509239 0.003082 BFGS: 371 14:47:20 -503.509239 0.002400 BFGS: 372 14:47:20 -503.509239 0.001546 BFGS: 373 14:47:21 -503.509239 0.000666 BFGS: 374 14:47:21 -503.509240 0.000342 BFGS: 375 14:47:21 -503.509240 0.000127 BFGS: 376 14:47:22 -503.509240 0.000049 BFGS: 377 14:47:22 -503.509240 0.000011 BFGS: 378 14:47:22 -503.509240 0.000003 BFGS: 379 14:47:22 -503.509240 0.000001 BFGS: 380 14:47:22 -503.509240 0.000001 BFGS: 381 14:47:22 -503.509240 0.000000 BFGS: 382 14:47:22 -503.509240 0.000000 BFGS: 383 14:47:22 -503.509240 0.000000 BFGS: 384 14:47:23 -503.509240 0.000000 BFGS: 385 14:47:23 -503.509240 0.000000 BFGS: 386 14:47:23 -503.509240 0.000000 BFGS: 387 14:47:23 -503.509240 0.000000 BFGS: 388 14:47:23 -503.509240 0.000000 BFGS: 389 14:47:23 -503.509240 0.000000 BFGS: 390 14:47:23 -503.509240 0.000000 BFGS: 391 14:47:23 -503.509240 0.000000 BFGS: 392 14:47:24 -503.509240 0.000000 Minimization converged after 392 steps. Maximum force component: 5.840101454681039e-09 eV/Angstrom Maximum stress component: 1.614934691137891e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[6.61993022e-01 0.00000000e+00 1.42504376e-01] [3.38006978e-01 1.38529281e-32 8.57495624e-01] [1.61993022e-01 5.00000000e-01 1.42504376e-01] [8.38006978e-01 5.00000000e-01 8.57495624e-01] [2.61506350e-01 0.00000000e+00 4.88697778e-01] [7.38493650e-01 7.27628545e-33 5.11302222e-01] [7.61506350e-01 5.00000000e-01 4.88697778e-01] [2.38493650e-01 5.00000000e-01 5.11302222e-01] [1.26862315e-01 0.00000000e+00 6.10809247e-01] [8.73137685e-01 0.00000000e+00 3.89190753e-01] [6.26862315e-01 5.00000000e-01 6.10809247e-01] [3.73137685e-01 5.00000000e-01 3.89190753e-01] [7.58399010e-01 6.71657119e-33 9.85673516e-01] [2.41600990e-01 0.00000000e+00 1.43264836e-02] [2.58399010e-01 5.00000000e-01 9.85673516e-01] [7.41600990e-01 5.00000000e-01 1.43264836e-02] [4.53329036e-01 0.00000000e+00 8.09058865e-01] [5.46670964e-01 0.00000000e+00 1.90941135e-01] [9.53329036e-01 5.00000000e-01 8.09058865e-01] [4.66709636e-02 5.00000000e-01 1.90941135e-01] [9.56237277e-01 0.00000000e+00 3.06862374e-01] [4.37627226e-02 2.23885706e-33 6.93137626e-01] [4.56237277e-01 5.00000000e-01 3.06862374e-01] [5.43762723e-01 5.00000000e-01 6.93137626e-01]] cellpar = Cell([[13.000622774622364, 8.294115656064361e-18, 1.7731430059185733], [-3.4592561346325284e-18, 2.752733046878841, 1.0277022952575965e-17], [-12.393768829612743, 1.1415760305924538e-17, 3.8219420322232844]]) forces = [[-4.00610554e-09 -1.06016444e-26 -2.84167934e-09] [ 4.00610554e-09 1.06016529e-26 2.84167934e-09] [-4.00610554e-09 -1.06016487e-26 -2.84167934e-09] [ 4.00610554e-09 1.06016529e-26 2.84167934e-09] [-5.22835458e-10 3.24582196e-27 9.49803834e-10] [ 5.22835458e-10 -3.24582196e-27 -9.49803834e-10] [-5.22835458e-10 3.24582196e-27 9.49803834e-10] [ 5.22835458e-10 -3.24582090e-27 -9.49803834e-10] [ 4.41883720e-09 -1.79464483e-26 -5.32124566e-09] [-4.41883720e-09 1.79464568e-26 5.32124566e-09] [ 4.41883720e-09 -1.79464483e-26 -5.32124566e-09] [-4.41883720e-09 1.79464568e-26 5.32124566e-09] [-2.55628855e-09 2.00630136e-26 5.84010145e-09] [ 2.55628855e-09 -2.00630136e-26 -5.84010145e-09] [-2.55628855e-09 2.00630136e-26 5.84010145e-09] [ 2.55628855e-09 -2.00630136e-26 -5.84010145e-09] [ 5.93286392e-10 -6.87942421e-27 -1.98959850e-09] [-5.93286392e-10 6.87942421e-27 1.98959850e-09] [ 5.93286392e-10 -6.87942421e-27 -1.98959850e-09] [-5.93286392e-10 6.87942421e-27 1.98959850e-09] [ 5.46589745e-09 2.01144281e-26 5.48886775e-09] [-5.46589745e-09 -2.01144281e-26 -5.48886775e-09] [ 5.46589745e-09 2.01144281e-26 5.48886775e-09] [-5.46589745e-09 -2.01144281e-26 -5.48886775e-09]] stress = [ 1.61493469e-10 -1.97150961e-11 1.44166411e-10 4.62414098e-26 -1.26756954e-10 -4.05928514e-26] energy per atom = -20.979551645991144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0