element(s): ['O', 'V'] AFLOW prototype label: A2B_tI24_87_2h_h Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5532', '0.45556049', '0.99977725', '0.34966549', '0.34120909', '0.33727474', '0.20060213', '0.47685318'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.99977725 0.34966549 0. ] [0.34120909 0.33727474 0. ] [0.20060213 0.47685318 0. ]] spacegroup = 87 cell = [[8.5532, 0, 0], [0, 8.5532, 0], [0, 0, 3.8965]] ========================================= Step Time Energy fmax BFGS: 0 13:54:50 147.573792 435.317758 BFGS: 1 13:54:50 -62.703672 178.607684 BFGS: 2 13:54:51 -93.835008 155.911554 BFGS: 3 13:54:51 -112.638074 147.577659 BFGS: 4 13:54:51 -121.926888 140.740045 BFGS: 5 13:54:51 -131.253865 134.015686 BFGS: 6 13:54:51 -140.518441 127.203255 BFGS: 7 13:54:51 -149.519093 120.543294 BFGS: 8 13:54:51 -158.185212 114.098022 BFGS: 9 13:54:51 -166.480703 107.908346 BFGS: 10 13:54:51 -174.373165 102.023135 BFGS: 11 13:54:51 -181.836802 96.490373 BFGS: 12 13:54:51 -188.861377 91.342727 BFGS: 13 13:54:51 -195.457523 86.588585 BFGS: 14 13:54:51 -201.656326 82.211240 BFGS: 15 13:54:51 -207.504861 78.174150 BFGS: 16 13:54:52 -213.060645 74.428384 BFGS: 17 13:54:52 -218.387249 70.919247 BFGS: 18 13:54:52 -223.552714 67.590895 BFGS: 19 13:54:52 -228.632743 64.387959 BFGS: 20 13:54:52 -233.695873 61.263024 BFGS: 21 13:54:52 -238.823772 58.172478 BFGS: 22 13:54:52 -244.099151 55.087134 BFGS: 23 13:54:52 -249.595148 52.000075 BFGS: 24 13:54:52 -255.352866 48.933793 BFGS: 25 13:54:52 -261.347558 45.954866 BFGS: 26 13:54:52 -267.459803 43.158631 BFGS: 27 13:54:52 -273.608810 40.596258 BFGS: 28 13:54:52 -279.920096 38.518349 BFGS: 29 13:54:52 -286.474488 36.653738 BFGS: 30 13:54:52 -293.456742 34.800039 BFGS: 31 13:54:52 -301.064916 32.953404 BFGS: 32 13:54:52 -309.065835 31.233406 BFGS: 33 13:54:52 -317.072880 29.760163 BFGS: 34 13:54:52 -325.343231 28.523188 BFGS: 35 13:54:52 -334.126651 27.539430 BFGS: 36 13:54:52 -343.660157 26.835996 BFGS: 37 13:54:52 -354.102288 26.387940 BFGS: 38 13:54:53 -365.347435 25.920922 BFGS: 39 13:54:53 -376.550075 24.581721 BFGS: 40 13:54:53 -385.389266 21.218210 BFGS: 41 13:54:53 -390.589507 16.450524 BFGS: 42 13:54:53 -393.351729 12.905855 BFGS: 43 13:54:53 -395.360544 10.942444 BFGS: 44 13:54:53 -397.171971 9.817982 BFGS: 45 13:54:53 -398.891815 9.085224 BFGS: 46 13:54:53 -400.516941 8.567649 BFGS: 47 13:54:53 -402.027731 8.190868 BFGS: 48 13:54:53 -403.429906 7.958149 BFGS: 49 13:54:53 -404.774130 7.837070 BFGS: 50 13:54:53 -406.123417 7.758409 BFGS: 51 13:54:53 -407.496008 8.434039 BFGS: 52 13:54:53 -408.867014 10.969715 BFGS: 53 13:54:53 -410.205916 13.536836 BFGS: 54 13:54:53 -411.489535 15.991861 BFGS: 55 13:54:53 -412.712890 18.232686 BFGS: 56 13:54:53 -413.884546 20.211759 BFGS: 57 13:54:53 -415.018842 21.922022 BFGS: 58 13:54:53 -416.124606 23.360188 BFGS: 59 13:54:54 -417.215913 24.547735 BFGS: 60 13:54:54 -418.298388 25.504215 BFGS: 61 13:54:54 -419.378508 26.246105 BFGS: 62 13:54:54 -420.460188 26.789942 BFGS: 63 13:54:54 -421.546563 27.145289 BFGS: 64 13:54:54 -422.638569 27.334302 BFGS: 65 13:54:54 -423.739592 27.364766 BFGS: 66 13:54:54 -424.850244 27.243158 BFGS: 67 13:54:54 -425.968351 26.980308 BFGS: 68 13:54:54 -427.097288 26.570316 BFGS: 69 13:54:54 -428.232984 26.043223 BFGS: 70 13:54:54 -429.380698 25.385635 BFGS: 71 13:54:54 -430.538116 24.602723 BFGS: 72 13:54:54 -431.706438 23.696093 BFGS: 73 13:54:54 -432.879635 22.661646 BFGS: 74 13:54:54 -434.063351 21.488526 BFGS: 75 13:54:54 -435.255918 20.166224 BFGS: 76 13:54:54 -436.455211 18.683631 BFGS: 77 13:54:54 -437.656070 17.012462 BFGS: 78 13:54:54 -438.860945 15.108224 BFGS: 79 13:54:55 -440.071761 12.896383 BFGS: 80 13:54:55 -441.222793 10.886825 BFGS: 81 13:54:55 -442.120050 9.236465 BFGS: 82 13:54:55 -442.823062 7.690417 BFGS: 83 13:54:55 -443.364312 7.003758 BFGS: 84 13:54:55 -443.760218 6.061501 BFGS: 85 13:54:55 -444.024274 4.849147 BFGS: 86 13:54:55 -444.168371 3.900254 BFGS: 87 13:54:55 -444.293738 3.320014 BFGS: 88 13:54:55 -444.424080 3.424843 BFGS: 89 13:54:55 -444.498592 3.357696 BFGS: 90 13:54:55 -444.557843 3.578408 BFGS: 91 13:54:55 -444.606866 3.532627 BFGS: 92 13:54:55 -444.649641 3.166684 BFGS: 93 13:54:55 -444.678980 2.986283 BFGS: 94 13:54:55 -444.698146 2.701916 BFGS: 95 13:54:55 -444.717879 2.413187 BFGS: 96 13:54:55 -444.742406 2.196658 BFGS: 97 13:54:55 -444.761785 2.566914 BFGS: 98 13:54:55 -444.775065 3.048759 BFGS: 99 13:54:55 -444.785173 3.415767 BFGS: 100 13:54:55 -444.801153 3.809878 BFGS: 101 13:54:55 -444.831055 4.210865 BFGS: 102 13:54:55 -444.893267 4.564323 BFGS: 103 13:54:55 -445.001248 4.528853 BFGS: 104 13:54:55 -445.166496 3.706579 BFGS: 105 13:54:55 -445.296943 2.438122 BFGS: 106 13:54:55 -445.352624 1.645483 BFGS: 107 13:54:55 -445.363559 1.488384 BFGS: 108 13:54:55 -445.366837 1.515179 BFGS: 109 13:54:55 -445.368501 1.613535 BFGS: 110 13:54:55 -445.369058 1.669800 BFGS: 111 13:54:55 -445.369608 1.779660 BFGS: 112 13:54:55 -445.369805 1.805185 BFGS: 113 13:54:56 -445.371236 1.928728 BFGS: 114 13:54:56 -445.374012 2.076711 BFGS: 115 13:54:56 -445.382647 2.417326 BFGS: 116 13:54:56 -445.401275 2.862793 BFGS: 117 13:54:56 -445.462102 3.861869 BFGS: 118 13:54:56 -445.539982 4.801997 BFGS: 119 13:54:56 -445.619424 5.728255 BFGS: 120 13:54:56 -445.708049 6.675687 BFGS: 121 13:54:56 -445.811503 7.642381 BFGS: 122 13:54:56 -445.935148 8.615633 BFGS: 123 13:54:56 -446.086198 9.581764 BFGS: 124 13:54:56 -446.268799 10.525479 BFGS: 125 13:54:56 -446.492163 11.442784 BFGS: 126 13:54:56 -446.762225 12.314359 BFGS: 127 13:54:56 -447.086186 13.143499 BFGS: 128 13:54:56 -447.470295 13.906552 BFGS: 129 13:54:56 -447.924717 14.612515 BFGS: 130 13:54:56 -448.454568 15.252271 BFGS: 131 13:54:56 -449.064879 15.821150 BFGS: 132 13:54:56 -449.761277 16.315774 BFGS: 133 13:54:56 -450.550186 16.724506 BFGS: 134 13:54:56 -451.436107 17.048904 BFGS: 135 13:54:56 -452.424658 17.285500 BFGS: 136 13:54:56 -453.516645 17.433208 BFGS: 137 13:54:56 -454.718279 17.492081 BFGS: 138 13:54:56 -456.036681 17.463629 BFGS: 139 13:54:56 -457.481104 17.349676 BFGS: 140 13:54:56 -459.064288 17.153598 BFGS: 141 13:54:56 -460.806837 16.879689 BFGS: 142 13:54:56 -462.736828 16.530895 BFGS: 143 13:54:56 -464.893618 16.110813 BFGS: 144 13:54:56 -467.331108 15.623356 BFGS: 145 13:54:56 -470.111930 15.076764 BFGS: 146 13:54:56 -473.307395 14.484415 BFGS: 147 13:54:56 -476.966186 13.863166 BFGS: 148 13:54:56 -480.998826 13.276329 BFGS: 149 13:54:56 -484.985790 12.864452 BFGS: 150 13:54:57 -488.198667 12.811350 BFGS: 151 13:54:57 -490.366723 13.196348 BFGS: 152 13:54:57 -491.917476 13.902908 BFGS: 153 13:54:57 -493.228997 14.768243 BFGS: 154 13:54:57 -494.445917 15.727811 BFGS: 155 13:54:57 -495.618558 16.754944 BFGS: 156 13:54:57 -496.767954 17.843198 BFGS: 157 13:54:57 -497.905257 18.988663 BFGS: 158 13:54:57 -499.042016 20.185648 BFGS: 159 13:54:57 -500.192538 21.426590 BFGS: 160 13:54:57 -501.372150 22.695758 BFGS: 161 13:54:57 -502.598203 23.964467 BFGS: 162 13:54:57 -503.842645 25.194305 BFGS: 163 13:54:57 -505.116674 26.363256 BFGS: 164 13:54:57 -506.434485 27.441315 BFGS: 165 13:54:57 -507.797321 28.422162 BFGS: 166 13:54:57 -509.179402 29.109589 BFGS: 167 13:54:57 -510.472264 29.679730 BFGS: 168 13:54:57 -511.645639 29.974226 BFGS: 169 13:54:57 -512.730258 30.153366 BFGS: 170 13:54:57 -513.694414 30.088416 BFGS: 171 13:54:57 -514.578947 29.966646 BFGS: 172 13:54:57 -515.366008 29.594468 BFGS: 173 13:54:57 -516.140392 29.232554 BFGS: 174 13:54:57 -516.894781 28.557890 BFGS: 175 13:54:57 -517.705154 28.006026 BFGS: 176 13:54:57 -518.600527 26.948627 BFGS: 177 13:54:57 -519.624385 26.220777 BFGS: 178 13:54:57 -520.940036 24.584026 BFGS: 179 13:54:57 -522.449650 23.482707 BFGS: 180 13:54:57 -524.261659 21.574362 BFGS: 181 13:54:58 -526.200635 20.223382 BFGS: 182 13:54:58 -528.175361 18.901997 BFGS: 183 13:54:58 -530.278666 17.914332 BFGS: 184 13:54:58 -532.448161 17.206735 BFGS: 185 13:54:58 -535.183900 16.942298 BFGS: 186 13:54:58 -538.481557 16.956090 BFGS: 187 13:54:58 -542.954159 17.449494 BFGS: 188 13:54:58 -548.341529 17.751857 BFGS: 189 13:54:58 -555.145777 18.364716 BFGS: 190 13:54:58 -562.394865 17.559143 BFGS: 191 13:54:58 -568.754846 13.921629 BFGS: 192 13:54:58 -570.177408 12.427871 BFGS: 193 13:54:58 -571.261008 11.684181 BFGS: 194 13:54:58 -572.143535 11.204648 BFGS: 195 13:54:58 -573.055240 10.673713 BFGS: 196 13:54:58 -573.810867 10.221627 BFGS: 197 13:54:58 -574.562541 9.696101 BFGS: 198 13:54:58 -575.138835 9.267674 BFGS: 199 13:54:58 -575.671457 8.775105 BFGS: 200 13:54:58 -576.008603 8.423634 BFGS: 201 13:54:58 -576.260269 7.999861 BFGS: 202 13:54:58 -576.310547 7.861952 BFGS: 203 13:54:58 -576.323311 7.818063 BFGS: 204 13:54:58 -576.332074 7.831359 BFGS: 205 13:54:58 -576.347263 7.948820 BFGS: 206 13:54:58 -576.348838 7.963958 BFGS: 207 13:54:58 -576.356611 8.086992 BFGS: 208 13:54:58 -576.363655 8.157253 BFGS: 209 13:54:58 -576.387040 8.323368 BFGS: 210 13:54:58 -576.428958 8.469021 BFGS: 211 13:54:58 -576.521529 8.593104 BFGS: 212 13:54:59 -576.701217 8.585555 BFGS: 213 13:54:59 -577.069432 8.391737 BFGS: 214 13:54:59 -577.825140 8.034099 BFGS: 215 13:54:59 -579.144893 7.775676 BFGS: 216 13:54:59 -581.217859 10.123190 BFGS: 217 13:54:59 -583.869272 12.524062 BFGS: 218 13:54:59 -586.318171 14.655262 BFGS: 219 13:54:59 -588.503616 16.330122 BFGS: 220 13:54:59 -590.403494 17.315436 BFGS: 221 13:54:59 -591.591757 16.177321 BFGS: 222 13:54:59 -592.959186 15.410295 BFGS: 223 13:54:59 -594.076542 14.314179 BFGS: 224 13:54:59 -594.738894 12.866474 BFGS: 225 13:54:59 -595.058015 11.595422 BFGS: 226 13:54:59 -595.297643 10.618956 BFGS: 227 13:54:59 -595.528034 9.880834 BFGS: 228 13:54:59 -595.658596 9.617092 BFGS: 229 13:54:59 -595.736381 9.651953 BFGS: 230 13:55:00 -595.772991 9.754686 BFGS: 231 13:55:00 -595.789781 9.887298 BFGS: 232 13:55:00 -595.795821 9.924272 BFGS: 233 13:55:00 -595.800880 9.980567 BFGS: 234 13:55:00 -595.803289 9.983125 BFGS: 235 13:55:00 -595.819061 9.993759 BFGS: 236 13:55:00 -595.850454 9.979400 BFGS: 237 13:55:00 -595.940775 9.921863 BFGS: 238 13:55:00 -596.105049 9.792661 BFGS: 239 13:55:00 -596.393071 9.567729 BFGS: 240 13:55:00 -596.877527 9.169148 BFGS: 241 13:55:00 -597.700551 9.619960 BFGS: 242 13:55:00 -598.969524 9.974175 BFGS: 243 13:55:00 -600.246896 9.816610 BFGS: 244 13:55:00 -601.329082 9.231393 BFGS: 245 13:55:00 -602.000546 8.633351 BFGS: 246 13:55:01 -602.540747 8.018030 BFGS: 247 13:55:01 -603.010806 7.381314 BFGS: 248 13:55:01 -603.429246 6.722457 BFGS: 249 13:55:01 -603.803531 6.040421 BFGS: 250 13:55:01 -604.136825 5.331651 BFGS: 251 13:55:01 -604.427305 4.596992 BFGS: 252 13:55:01 -604.674887 3.834952 BFGS: 253 13:55:01 -604.877929 3.044442 BFGS: 254 13:55:01 -605.034583 2.224640 BFGS: 255 13:55:01 -605.142647 1.374360 BFGS: 256 13:55:01 -605.199619 0.492622 BFGS: 257 13:55:01 -605.208093 0.016297 BFGS: 258 13:55:01 -605.208101 0.002094 BFGS: 259 13:55:01 -605.208102 0.000891 BFGS: 260 13:55:01 -605.208102 0.000385 BFGS: 261 13:55:01 -605.208102 0.000111 BFGS: 262 13:55:02 -605.208102 0.000023 BFGS: 263 13:55:02 -605.208102 0.000002 BFGS: 264 13:55:02 -605.208102 0.000000 BFGS: 265 13:55:02 -605.208102 0.000000 BFGS: 266 13:55:02 -605.208102 0.000000 BFGS: 267 13:55:02 -605.208102 0.000000 Minimization converged after 267 steps. Maximum force component: 5.686015157543481e-09 eV/Angstrom Maximum stress component: 2.0477591143400953e-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 = [[6.24611407e-02 1.26322884e-01 0.00000000e+00] [9.37538859e-01 8.73677116e-01 2.38890626e-31] [8.73677116e-01 6.24611407e-02 2.86668751e-31] [1.26322884e-01 9.37538859e-01 0.00000000e+00] [5.62461141e-01 6.26322884e-01 5.00000000e-01] [4.37538859e-01 3.73677116e-01 5.00000000e-01] [3.73677116e-01 5.62461141e-01 5.00000000e-01] [6.26322884e-01 4.37538859e-01 5.00000000e-01] [2.61159594e-01 8.83020837e-02 6.27087892e-32] [7.38840406e-01 9.11697916e-01 4.77781251e-31] [9.11697916e-01 2.61159594e-01 2.38890626e-31] [8.83020837e-02 7.38840406e-01 2.38890626e-31] [7.61159594e-01 5.88302084e-01 5.00000000e-01] [2.38840406e-01 4.11697916e-01 5.00000000e-01] [4.11697916e-01 7.61159594e-01 5.00000000e-01] [5.88302084e-01 2.38840406e-01 5.00000000e-01] [2.09859519e-01 4.18025459e-01 2.26946094e-31] [7.90140481e-01 5.81974541e-01 3.10557813e-31] [5.81974541e-01 2.09859519e-01 1.19445313e-31] [4.18025459e-01 7.90140481e-01 3.34446876e-31] [7.09859519e-01 9.18025459e-01 5.00000000e-01] [2.90140481e-01 8.19745412e-02 5.00000000e-01] [8.19745412e-02 7.09859519e-01 5.00000000e-01] [9.18025459e-01 2.90140481e-01 5.00000000e-01]] cellpar = Cell([[6.482863373759459, -5.482573658217925e-10, 2.194455585937493e-25], [5.482573658217897e-10, 6.482863373759411, 8.944396056713327e-16], [3.0342339533224546e-27, 1.779593274390264e-15, 4.127730543298687]]) forces = [[-3.78051648e-09 -5.68601516e-09 -7.84498587e-25] [ 3.78051648e-09 5.68601516e-09 7.84498383e-25] [ 5.68601516e-09 -3.78051648e-09 -5.21597092e-25] [-5.68601516e-09 3.78051648e-09 5.21597499e-25] [-3.78051648e-09 -5.68601516e-09 -7.84498485e-25] [ 3.78051648e-09 5.68601516e-09 7.84498536e-25] [ 5.68601516e-09 -3.78051648e-09 -5.21597143e-25] [-5.68601516e-09 3.78051648e-09 5.21597448e-25] [-8.31783557e-10 -1.62030362e-09 -2.23553027e-25] [ 8.31783557e-10 1.62030362e-09 2.23549770e-25] [ 1.62030362e-09 -8.31783557e-10 -1.14761042e-25] [-1.62030362e-09 8.31783557e-10 1.14770811e-25] [-8.31783557e-10 -1.62030362e-09 -2.23553027e-25] [ 8.31783557e-10 1.62030362e-09 2.23546514e-25] [ 1.62030362e-09 -8.31783557e-10 -1.14761042e-25] [-1.62030362e-09 8.31783557e-10 1.14754530e-25] [ 1.52748473e-09 -3.92799869e-09 -5.41951853e-25] [-1.52748473e-09 3.92799869e-09 5.41942084e-25] [ 3.92799869e-09 1.52748473e-09 2.10740307e-25] [-3.92799869e-09 -1.52748473e-09 -2.10753332e-25] [ 1.52748473e-09 -3.92799869e-09 -5.41951853e-25] [-1.52748473e-09 3.92799869e-09 5.41942084e-25] [ 3.92799869e-09 1.52748473e-09 2.10740307e-25] [-3.92799869e-09 -1.52748473e-09 -2.10753332e-25]] stress = [ 2.04775911e-10 2.04775911e-10 -1.20085013e-10 -7.09248619e-26 2.94794571e-32 -1.39011968e-36] energy per atom = -25.217004234654553 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0