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 16:10:47 147.573792 435.317758 BFGS: 1 16:10:47 -62.703672 178.607684 BFGS: 2 16:10:47 -93.835008 155.911554 BFGS: 3 16:10:47 -112.638074 147.577659 BFGS: 4 16:10:47 -121.926888 140.740045 BFGS: 5 16:10:47 -131.253865 134.015686 BFGS: 6 16:10:47 -140.518441 127.203255 BFGS: 7 16:10:48 -149.519093 120.543294 BFGS: 8 16:10:48 -158.185212 114.098022 BFGS: 9 16:10:48 -166.480703 107.908346 BFGS: 10 16:10:48 -174.373165 102.023135 BFGS: 11 16:10:48 -181.836802 96.490373 BFGS: 12 16:10:48 -188.861377 91.342727 BFGS: 13 16:10:48 -195.457523 86.588585 BFGS: 14 16:10:48 -201.656326 82.211240 BFGS: 15 16:10:49 -207.504861 78.174150 BFGS: 16 16:10:49 -213.060645 74.428384 BFGS: 17 16:10:49 -218.387249 70.919247 BFGS: 18 16:10:49 -223.552714 67.590895 BFGS: 19 16:10:49 -228.632743 64.387959 BFGS: 20 16:10:49 -233.695873 61.263024 BFGS: 21 16:10:49 -238.823772 58.172478 BFGS: 22 16:10:50 -244.099151 55.087134 BFGS: 23 16:10:50 -249.595148 52.000075 BFGS: 24 16:10:50 -255.352866 48.933793 BFGS: 25 16:10:50 -261.347558 45.954866 BFGS: 26 16:10:50 -267.459803 43.158631 BFGS: 27 16:10:50 -273.608810 40.596258 BFGS: 28 16:10:50 -279.920096 38.518349 BFGS: 29 16:10:50 -286.474488 36.653738 BFGS: 30 16:10:50 -293.456742 34.800039 BFGS: 31 16:10:50 -301.064916 32.953404 BFGS: 32 16:10:51 -309.065835 31.233406 BFGS: 33 16:10:51 -317.072880 29.760163 BFGS: 34 16:10:51 -325.343231 28.523188 BFGS: 35 16:10:51 -334.126651 27.539430 BFGS: 36 16:10:51 -343.660157 26.835996 BFGS: 37 16:10:51 -354.102288 26.387940 BFGS: 38 16:10:51 -365.347435 25.920922 BFGS: 39 16:10:51 -376.550075 24.581721 BFGS: 40 16:10:51 -385.389266 21.218210 BFGS: 41 16:10:51 -390.589507 16.450524 BFGS: 42 16:10:51 -393.351729 12.905855 BFGS: 43 16:10:51 -395.360544 10.942444 BFGS: 44 16:10:51 -397.171971 9.817982 BFGS: 45 16:10:51 -398.891815 9.085224 BFGS: 46 16:10:51 -400.516941 8.567649 BFGS: 47 16:10:51 -402.027731 8.190868 BFGS: 48 16:10:52 -403.429906 7.958149 BFGS: 49 16:10:52 -404.774130 7.837070 BFGS: 50 16:10:52 -406.123417 7.758409 BFGS: 51 16:10:52 -407.496008 8.434039 BFGS: 52 16:10:52 -408.867014 10.969715 BFGS: 53 16:10:52 -410.205916 13.536836 BFGS: 54 16:10:52 -411.489535 15.991861 BFGS: 55 16:10:52 -412.712890 18.232686 BFGS: 56 16:10:52 -413.884546 20.211759 BFGS: 57 16:10:52 -415.018842 21.922022 BFGS: 58 16:10:52 -416.124606 23.360188 BFGS: 59 16:10:52 -417.215913 24.547735 BFGS: 60 16:10:52 -418.298388 25.504215 BFGS: 61 16:10:52 -419.378508 26.246105 BFGS: 62 16:10:52 -420.460188 26.789942 BFGS: 63 16:10:53 -421.546563 27.145289 BFGS: 64 16:10:53 -422.638569 27.334302 BFGS: 65 16:10:53 -423.739592 27.364766 BFGS: 66 16:10:53 -424.850244 27.243158 BFGS: 67 16:10:53 -425.968351 26.980308 BFGS: 68 16:10:53 -427.097288 26.570316 BFGS: 69 16:10:53 -428.232984 26.043223 BFGS: 70 16:10:53 -429.380698 25.385635 BFGS: 71 16:10:53 -430.538116 24.602723 BFGS: 72 16:10:53 -431.706438 23.696093 BFGS: 73 16:10:53 -432.879635 22.661646 BFGS: 74 16:10:53 -434.063351 21.488526 BFGS: 75 16:10:53 -435.255918 20.166224 BFGS: 76 16:10:54 -436.455211 18.683631 BFGS: 77 16:10:54 -437.656070 17.012462 BFGS: 78 16:10:54 -438.860945 15.108224 BFGS: 79 16:10:54 -440.071761 12.896383 BFGS: 80 16:10:54 -441.222793 10.886825 BFGS: 81 16:10:54 -442.120050 9.236465 BFGS: 82 16:10:54 -442.823062 7.690417 BFGS: 83 16:10:54 -443.364312 7.003758 BFGS: 84 16:10:54 -443.760218 6.061501 BFGS: 85 16:10:54 -444.024274 4.849147 BFGS: 86 16:10:54 -444.168371 3.900254 BFGS: 87 16:10:55 -444.293738 3.320014 BFGS: 88 16:10:55 -444.424080 3.424843 BFGS: 89 16:10:55 -444.498592 3.357696 BFGS: 90 16:10:55 -444.557843 3.578408 BFGS: 91 16:10:55 -444.606866 3.532627 BFGS: 92 16:10:55 -444.649641 3.166684 BFGS: 93 16:10:55 -444.678980 2.986283 BFGS: 94 16:10:55 -444.698146 2.701916 BFGS: 95 16:10:55 -444.717879 2.413187 BFGS: 96 16:10:55 -444.742406 2.196658 BFGS: 97 16:10:55 -444.761785 2.566914 BFGS: 98 16:10:56 -444.775065 3.048759 BFGS: 99 16:10:56 -444.785173 3.415767 BFGS: 100 16:10:56 -444.801153 3.809878 BFGS: 101 16:10:56 -444.831055 4.210865 BFGS: 102 16:10:56 -444.893267 4.564323 BFGS: 103 16:10:56 -445.001248 4.528853 BFGS: 104 16:10:56 -445.166496 3.706579 BFGS: 105 16:10:56 -445.296943 2.438122 BFGS: 106 16:10:56 -445.352624 1.645483 BFGS: 107 16:10:56 -445.363559 1.488384 BFGS: 108 16:10:56 -445.366837 1.515179 BFGS: 109 16:10:56 -445.368501 1.613535 BFGS: 110 16:10:56 -445.369058 1.669800 BFGS: 111 16:10:57 -445.369608 1.779660 BFGS: 112 16:10:57 -445.369805 1.805185 BFGS: 113 16:10:57 -445.371236 1.928728 BFGS: 114 16:10:57 -445.374012 2.076711 BFGS: 115 16:10:57 -445.382647 2.417326 BFGS: 116 16:10:57 -445.401275 2.862793 BFGS: 117 16:10:57 -445.462102 3.861869 BFGS: 118 16:10:57 -445.539982 4.801997 BFGS: 119 16:10:57 -445.619424 5.728255 BFGS: 120 16:10:57 -445.708049 6.675687 BFGS: 121 16:10:57 -445.811503 7.642381 BFGS: 122 16:10:57 -445.935148 8.615633 BFGS: 123 16:10:58 -446.086198 9.581764 BFGS: 124 16:10:58 -446.268799 10.525479 BFGS: 125 16:10:58 -446.492163 11.442784 BFGS: 126 16:10:58 -446.762225 12.314359 BFGS: 127 16:10:58 -447.086186 13.143499 BFGS: 128 16:10:58 -447.470295 13.906552 BFGS: 129 16:10:58 -447.924717 14.612515 BFGS: 130 16:10:58 -448.454568 15.252271 BFGS: 131 16:10:58 -449.064879 15.821150 BFGS: 132 16:10:58 -449.761277 16.315774 BFGS: 133 16:10:58 -450.550186 16.724506 BFGS: 134 16:10:58 -451.436107 17.048904 BFGS: 135 16:10:59 -452.424658 17.285500 BFGS: 136 16:10:59 -453.516645 17.433208 BFGS: 137 16:10:59 -454.718279 17.492081 BFGS: 138 16:10:59 -456.036681 17.463629 BFGS: 139 16:10:59 -457.481104 17.349676 BFGS: 140 16:10:59 -459.064288 17.153598 BFGS: 141 16:10:59 -460.806837 16.879689 BFGS: 142 16:10:59 -462.736828 16.530895 BFGS: 143 16:10:59 -464.893618 16.110813 BFGS: 144 16:10:59 -467.331108 15.623356 BFGS: 145 16:10:59 -470.111930 15.076764 BFGS: 146 16:10:59 -473.307395 14.484415 BFGS: 147 16:11:00 -476.966186 13.863166 BFGS: 148 16:11:00 -480.998826 13.276329 BFGS: 149 16:11:00 -484.985790 12.864452 BFGS: 150 16:11:00 -488.198667 12.811350 BFGS: 151 16:11:00 -490.366723 13.196348 BFGS: 152 16:11:00 -491.917476 13.902908 BFGS: 153 16:11:00 -493.228997 14.768243 BFGS: 154 16:11:00 -494.445917 15.727811 BFGS: 155 16:11:00 -495.618558 16.754944 BFGS: 156 16:11:00 -496.767954 17.843198 BFGS: 157 16:11:00 -497.905257 18.988663 BFGS: 158 16:11:00 -499.042016 20.185648 BFGS: 159 16:11:00 -500.192538 21.426590 BFGS: 160 16:11:01 -501.372150 22.695758 BFGS: 161 16:11:01 -502.598203 23.964467 BFGS: 162 16:11:01 -503.842645 25.194305 BFGS: 163 16:11:01 -505.116674 26.363256 BFGS: 164 16:11:01 -506.434486 27.441315 BFGS: 165 16:11:01 -507.797321 28.422162 BFGS: 166 16:11:01 -509.179402 29.109589 BFGS: 167 16:11:01 -510.472265 29.679730 BFGS: 168 16:11:01 -511.645639 29.974226 BFGS: 169 16:11:01 -512.730258 30.153366 BFGS: 170 16:11:01 -513.694414 30.088416 BFGS: 171 16:11:02 -514.578947 29.966646 BFGS: 172 16:11:02 -515.366008 29.594468 BFGS: 173 16:11:02 -516.140392 29.232554 BFGS: 174 16:11:02 -516.894781 28.557889 BFGS: 175 16:11:02 -517.705154 28.006026 BFGS: 176 16:11:02 -518.600527 26.948627 BFGS: 177 16:11:02 -519.624385 26.220777 BFGS: 178 16:11:02 -520.940036 24.584025 BFGS: 179 16:11:02 -522.449651 23.482707 BFGS: 180 16:11:02 -524.261659 21.574362 BFGS: 181 16:11:03 -526.200635 20.223382 BFGS: 182 16:11:03 -528.175361 18.901996 BFGS: 183 16:11:03 -530.278666 17.914332 BFGS: 184 16:11:03 -532.448161 17.206735 BFGS: 185 16:11:03 -535.183900 16.942297 BFGS: 186 16:11:03 -538.481557 16.956090 BFGS: 187 16:11:03 -542.954158 17.449494 BFGS: 188 16:11:03 -548.341528 17.751857 BFGS: 189 16:11:03 -555.145776 18.364716 BFGS: 190 16:11:04 -562.394864 17.559143 BFGS: 191 16:11:04 -568.754845 13.921630 BFGS: 192 16:11:04 -570.177408 12.427872 BFGS: 193 16:11:04 -571.261008 11.684181 BFGS: 194 16:11:04 -572.143534 11.204648 BFGS: 195 16:11:04 -573.055240 10.673712 BFGS: 196 16:11:04 -573.810866 10.221627 BFGS: 197 16:11:04 -574.562541 9.696100 BFGS: 198 16:11:04 -575.138835 9.267673 BFGS: 199 16:11:04 -575.671457 8.775104 BFGS: 200 16:11:05 -576.008603 8.423633 BFGS: 201 16:11:05 -576.260269 7.999860 BFGS: 202 16:11:05 -576.310547 7.861951 BFGS: 203 16:11:05 -576.323311 7.818063 BFGS: 204 16:11:05 -576.332073 7.831360 BFGS: 205 16:11:05 -576.347263 7.948820 BFGS: 206 16:11:05 -576.348837 7.963958 BFGS: 207 16:11:05 -576.356610 8.086990 BFGS: 208 16:11:05 -576.363654 8.157249 BFGS: 209 16:11:06 -576.387038 8.323362 BFGS: 210 16:11:06 -576.428954 8.469012 BFGS: 211 16:11:06 -576.521521 8.593094 BFGS: 212 16:11:06 -576.701201 8.585546 BFGS: 213 16:11:06 -577.069399 8.391730 BFGS: 214 16:11:06 -577.825083 8.034081 BFGS: 215 16:11:06 -579.144800 7.775636 BFGS: 216 16:11:06 -581.217736 10.123065 BFGS: 217 16:11:06 -583.869143 12.523945 BFGS: 218 16:11:06 -586.318054 14.655157 BFGS: 219 16:11:07 -588.503522 16.330031 BFGS: 220 16:11:07 -590.403401 17.315375 BFGS: 221 16:11:07 -591.591507 16.177217 BFGS: 222 16:11:07 -592.958918 15.410464 BFGS: 223 16:11:07 -594.076252 14.314392 BFGS: 224 16:11:07 -594.738628 12.866675 BFGS: 225 16:11:07 -595.057740 11.595634 BFGS: 226 16:11:07 -595.297354 10.619092 BFGS: 227 16:11:07 -595.527727 9.880967 BFGS: 228 16:11:07 -595.658275 9.617287 BFGS: 229 16:11:08 -595.736043 9.652210 BFGS: 230 16:11:08 -595.772651 9.754959 BFGS: 231 16:11:08 -595.789438 9.887550 BFGS: 232 16:11:08 -595.795479 9.924549 BFGS: 233 16:11:08 -595.800529 9.980828 BFGS: 234 16:11:08 -595.802927 9.983359 BFGS: 235 16:11:08 -595.818654 9.993920 BFGS: 236 16:11:08 -595.849948 9.979501 BFGS: 237 16:11:08 -595.939999 9.921968 BFGS: 238 16:11:08 -596.103972 9.792793 BFGS: 239 16:11:09 -596.391453 9.568076 BFGS: 240 16:11:09 -596.874977 9.170074 BFGS: 241 16:11:09 -597.696135 9.618285 BFGS: 242 16:11:09 -598.964785 9.974318 BFGS: 243 16:11:09 -600.241687 9.818793 BFGS: 244 16:11:09 -601.326675 9.233543 BFGS: 245 16:11:09 -601.998684 8.635546 BFGS: 246 16:11:09 -602.539111 8.020288 BFGS: 247 16:11:09 -603.009319 7.383642 BFGS: 248 16:11:10 -603.427890 6.724862 BFGS: 249 16:11:10 -603.802304 6.042908 BFGS: 250 16:11:10 -604.135733 5.334224 BFGS: 251 16:11:10 -604.426355 4.599656 BFGS: 252 16:11:10 -604.674086 3.837712 BFGS: 253 16:11:10 -604.877287 3.047302 BFGS: 254 16:11:10 -605.034109 2.227604 BFGS: 255 16:11:10 -605.142350 1.377435 BFGS: 256 16:11:10 -605.199509 0.495814 BFGS: 257 16:11:10 -605.208093 0.016421 BFGS: 258 16:11:10 -605.208101 0.002094 BFGS: 259 16:11:11 -605.208102 0.000891 BFGS: 260 16:11:11 -605.208102 0.000385 BFGS: 261 16:11:11 -605.208102 0.000112 BFGS: 262 16:11:11 -605.208102 0.000023 BFGS: 263 16:11:11 -605.208102 0.000002 BFGS: 264 16:11:11 -605.208102 0.000000 BFGS: 265 16:11:11 -605.208102 0.000000 BFGS: 266 16:11:11 -605.208102 0.000000 BFGS: 267 16:11:11 -605.208102 0.000000 Minimization converged after 267 steps. Maximum force component: 5.704251713831176e-09 eV/Angstrom Maximum stress component: 2.0473369437476702e-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 4.18058595e-32] [9.37538859e-01 8.73677116e-01 1.43334375e-31] [8.73677116e-01 6.24611407e-02 9.55562502e-32] [1.26322884e-01 9.37538859e-01 8.95839846e-33] [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 1.19445313e-32] [7.38840406e-01 9.11697916e-01 2.38890626e-31] [9.11697916e-01 2.61159594e-01 1.79167969e-31] [8.83020837e-02 7.38840406e-01 3.58335938e-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 1.79167969e-31] [7.90140481e-01 5.81974541e-01 3.34446876e-31] [5.81974541e-01 2.09859519e-01 2.98613282e-32] [4.18025459e-01 7.90140481e-01 5.49448439e-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([[6.4828633737593995, -7.404182231849994e-10, 3.077238993915463e-25], [7.404182231850025e-10, 6.482863373759432, 9.148074680584128e-16], [-2.3936475119836653e-27, 1.7889828850941474e-15, 4.127730543298624]]) forces = [[-3.82559761e-09 -5.70425171e-09 -8.04936302e-25] [ 3.82559761e-09 5.70425171e-09 8.04936302e-25] [ 5.70425171e-09 -3.82559761e-09 -5.39836471e-25] [-5.70425171e-09 3.82559761e-09 5.39836293e-25] [-3.82559761e-09 -5.70425171e-09 -8.04936276e-25] [ 3.82559761e-09 5.70425171e-09 8.04936251e-25] [ 5.70425171e-09 -3.82559761e-09 -5.39836089e-25] [-5.70425171e-09 3.82559761e-09 5.39836293e-25] [-8.14595295e-10 -1.64325981e-09 -2.31881455e-25] [ 8.14595295e-10 1.64325981e-09 2.31881455e-25] [ 1.64325981e-09 -8.14595295e-10 -1.14950504e-25] [-1.64325981e-09 8.14595295e-10 1.14949690e-25] [-8.14595295e-10 -1.64325981e-09 -2.31884711e-25] [ 8.14595295e-10 1.64325981e-09 2.31884711e-25] [ 1.64325981e-09 -8.14595295e-10 -1.14950504e-25] [-1.64325981e-09 8.14595295e-10 1.14950504e-25] [ 1.55210180e-09 -3.93805015e-09 -5.55706334e-25] [-1.55210180e-09 3.93805015e-09 5.55706334e-25] [ 3.93805015e-09 1.55210180e-09 2.19019627e-25] [-3.93805015e-09 -1.55210180e-09 -2.19019627e-25] [ 1.55210180e-09 -3.93805015e-09 -5.55703078e-25] [-1.55210180e-09 3.93805015e-09 5.55703078e-25] [ 3.93805015e-09 1.55210180e-09 2.19019220e-25] [-3.93805015e-09 -1.55210180e-09 -2.19019627e-25]] stress = [ 2.04733694e-10 2.04733694e-10 -1.21082371e-10 -7.61500890e-26 1.47399689e-32 -2.85090341e-36] energy per atom = -25.217004234654514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0