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 15:48:42 147.573792 435.3178 BFGS: 1 15:48:42 -62.703672 178.6077 BFGS: 2 15:48:43 -93.835008 155.9116 BFGS: 3 15:48:43 -112.638074 147.5777 BFGS: 4 15:48:43 -121.926888 140.7400 BFGS: 5 15:48:43 -131.253865 134.0157 BFGS: 6 15:48:44 -140.518441 127.2033 BFGS: 7 15:48:44 -149.519093 120.5433 BFGS: 8 15:48:45 -158.185212 114.0980 BFGS: 9 15:48:45 -166.480703 107.9083 BFGS: 10 15:48:45 -174.373165 102.0231 BFGS: 11 15:48:45 -181.836802 96.4904 BFGS: 12 15:48:45 -188.861377 91.3427 BFGS: 13 15:48:45 -195.457523 86.5886 BFGS: 14 15:48:45 -201.656326 82.2112 BFGS: 15 15:48:45 -207.504861 78.1741 BFGS: 16 15:48:45 -213.060645 74.4284 BFGS: 17 15:48:45 -218.387249 70.9192 BFGS: 18 15:48:45 -223.552714 67.5909 BFGS: 19 15:48:46 -228.632743 64.3880 BFGS: 20 15:48:46 -233.695873 61.2630 BFGS: 21 15:48:46 -238.823772 58.1725 BFGS: 22 15:48:47 -244.099151 55.0871 BFGS: 23 15:48:47 -249.595148 52.0001 BFGS: 24 15:48:47 -255.352866 48.9338 BFGS: 25 15:48:47 -261.347558 45.9549 BFGS: 26 15:48:47 -267.459803 43.1586 BFGS: 27 15:48:47 -273.608810 40.5963 BFGS: 28 15:48:48 -279.920096 38.5183 BFGS: 29 15:48:48 -286.474488 36.6537 BFGS: 30 15:48:49 -293.456742 34.8000 BFGS: 31 15:48:50 -301.064916 32.9534 BFGS: 32 15:48:50 -309.065835 31.2334 BFGS: 33 15:48:51 -317.072880 29.7602 BFGS: 34 15:48:51 -325.343231 28.5232 BFGS: 35 15:48:52 -334.126651 27.5394 BFGS: 36 15:48:52 -343.660157 26.8360 BFGS: 37 15:48:53 -354.102288 26.3879 BFGS: 38 15:48:53 -365.347435 25.9209 BFGS: 39 15:48:53 -376.550075 24.5817 BFGS: 40 15:48:54 -385.389266 21.2182 BFGS: 41 15:48:54 -390.589507 16.4505 BFGS: 42 15:48:55 -393.351729 12.9059 BFGS: 43 15:48:55 -395.360544 10.9424 BFGS: 44 15:48:56 -397.171971 9.8180 BFGS: 45 15:48:56 -398.891815 9.0852 BFGS: 46 15:48:56 -400.516941 8.5676 BFGS: 47 15:48:56 -402.027731 8.1909 BFGS: 48 15:48:57 -403.429906 7.9581 BFGS: 49 15:48:57 -404.774130 7.8371 BFGS: 50 15:48:58 -406.123417 7.7584 BFGS: 51 15:48:58 -407.496008 8.4340 BFGS: 52 15:48:58 -408.867014 10.9697 BFGS: 53 15:48:59 -410.205916 13.5368 BFGS: 54 15:48:59 -411.489535 15.9919 BFGS: 55 15:49:00 -412.712890 18.2327 BFGS: 56 15:49:01 -413.884546 20.2118 BFGS: 57 15:49:01 -415.018842 21.9220 BFGS: 58 15:49:01 -416.124606 23.3602 BFGS: 59 15:49:01 -417.215913 24.5477 BFGS: 60 15:49:02 -418.298388 25.5042 BFGS: 61 15:49:02 -419.378508 26.2461 BFGS: 62 15:49:02 -420.460188 26.7899 BFGS: 63 15:49:03 -421.546563 27.1453 BFGS: 64 15:49:03 -422.638569 27.3343 BFGS: 65 15:49:04 -423.739592 27.3648 BFGS: 66 15:49:04 -424.850244 27.2432 BFGS: 67 15:49:05 -425.968351 26.9803 BFGS: 68 15:49:05 -427.097288 26.5703 BFGS: 69 15:49:06 -428.232984 26.0432 BFGS: 70 15:49:06 -429.380698 25.3856 BFGS: 71 15:49:07 -430.538116 24.6027 BFGS: 72 15:49:07 -431.706438 23.6961 BFGS: 73 15:49:07 -432.879635 22.6616 BFGS: 74 15:49:08 -434.063351 21.4885 BFGS: 75 15:49:08 -435.255918 20.1662 BFGS: 76 15:49:08 -436.455211 18.6836 BFGS: 77 15:49:09 -437.656070 17.0125 BFGS: 78 15:49:09 -438.860945 15.1082 BFGS: 79 15:49:10 -440.071761 12.8964 BFGS: 80 15:49:11 -441.222793 10.8868 BFGS: 81 15:49:11 -442.120050 9.2365 BFGS: 82 15:49:11 -442.823062 7.6904 BFGS: 83 15:49:11 -443.364312 7.0038 BFGS: 84 15:49:12 -443.760218 6.0615 BFGS: 85 15:49:12 -444.024274 4.8491 BFGS: 86 15:49:13 -444.168371 3.9003 BFGS: 87 15:49:14 -444.293738 3.3200 BFGS: 88 15:49:14 -444.424080 3.4248 BFGS: 89 15:49:15 -444.498592 3.3577 BFGS: 90 15:49:15 -444.557843 3.5784 BFGS: 91 15:49:16 -444.606866 3.5326 BFGS: 92 15:49:16 -444.649641 3.1667 BFGS: 93 15:49:16 -444.678980 2.9863 BFGS: 94 15:49:17 -444.698146 2.7019 BFGS: 95 15:49:18 -444.717879 2.4132 BFGS: 96 15:49:18 -444.742406 2.1967 BFGS: 97 15:49:18 -444.761785 2.5669 BFGS: 98 15:49:19 -444.775065 3.0488 BFGS: 99 15:49:20 -444.785173 3.4158 BFGS: 100 15:49:20 -444.801153 3.8099 BFGS: 101 15:49:21 -444.831055 4.2109 BFGS: 102 15:49:21 -444.893267 4.5643 BFGS: 103 15:49:21 -445.001248 4.5289 BFGS: 104 15:49:21 -445.166496 3.7066 BFGS: 105 15:49:22 -445.296943 2.4381 BFGS: 106 15:49:23 -445.352624 1.6455 BFGS: 107 15:49:24 -445.363559 1.4884 BFGS: 108 15:49:24 -445.366837 1.5152 BFGS: 109 15:49:25 -445.368501 1.6135 BFGS: 110 15:49:26 -445.369058 1.6698 BFGS: 111 15:49:27 -445.369608 1.7797 BFGS: 112 15:49:27 -445.369805 1.8052 BFGS: 113 15:49:27 -445.371236 1.9287 BFGS: 114 15:49:28 -445.374012 2.0767 BFGS: 115 15:49:28 -445.382647 2.4173 BFGS: 116 15:49:29 -445.401275 2.8628 BFGS: 117 15:49:29 -445.462102 3.8619 BFGS: 118 15:49:30 -445.539982 4.8020 BFGS: 119 15:49:30 -445.619424 5.7283 BFGS: 120 15:49:31 -445.708049 6.6757 BFGS: 121 15:49:31 -445.811503 7.6424 BFGS: 122 15:49:32 -445.935148 8.6156 BFGS: 123 15:49:33 -446.086198 9.5818 BFGS: 124 15:49:33 -446.268799 10.5255 BFGS: 125 15:49:34 -446.492163 11.4428 BFGS: 126 15:49:34 -446.762225 12.3144 BFGS: 127 15:49:34 -447.086186 13.1435 BFGS: 128 15:49:35 -447.470295 13.9066 BFGS: 129 15:49:36 -447.924717 14.6125 BFGS: 130 15:49:36 -448.454568 15.2523 BFGS: 131 15:49:38 -449.064879 15.8211 BFGS: 132 15:49:38 -449.761277 16.3158 BFGS: 133 15:49:39 -450.550186 16.7245 BFGS: 134 15:49:39 -451.436107 17.0489 BFGS: 135 15:49:40 -452.424658 17.2855 BFGS: 136 15:49:40 -453.516645 17.4332 BFGS: 137 15:49:40 -454.718279 17.4921 BFGS: 138 15:49:40 -456.036681 17.4636 BFGS: 139 15:49:41 -457.481104 17.3497 BFGS: 140 15:49:41 -459.064288 17.1536 BFGS: 141 15:49:42 -460.806837 16.8797 BFGS: 142 15:49:43 -462.736828 16.5309 BFGS: 143 15:49:43 -464.893618 16.1108 BFGS: 144 15:49:44 -467.331108 15.6234 BFGS: 145 15:49:44 -470.111930 15.0768 BFGS: 146 15:49:45 -473.307395 14.4844 BFGS: 147 15:49:46 -476.966186 13.8632 BFGS: 148 15:49:47 -480.998826 13.2763 BFGS: 149 15:49:47 -484.985790 12.8645 BFGS: 150 15:49:48 -488.198667 12.8114 BFGS: 151 15:49:49 -490.366723 13.1963 BFGS: 152 15:49:49 -491.917476 13.9029 BFGS: 153 15:49:50 -493.228997 14.7682 BFGS: 154 15:49:51 -494.445917 15.7278 BFGS: 155 15:49:51 -495.618558 16.7549 BFGS: 156 15:49:52 -496.767954 17.8432 BFGS: 157 15:49:53 -497.905257 18.9887 BFGS: 158 15:49:53 -499.042016 20.1856 BFGS: 159 15:49:54 -500.192538 21.4266 BFGS: 160 15:49:55 -501.372150 22.6958 BFGS: 161 15:49:55 -502.598203 23.9645 BFGS: 162 15:49:56 -503.842645 25.1943 BFGS: 163 15:49:57 -505.116674 26.3633 BFGS: 164 15:49:58 -506.434485 27.4413 BFGS: 165 15:49:59 -507.797321 28.4222 BFGS: 166 15:50:00 -509.179402 29.1096 BFGS: 167 15:50:01 -510.472264 29.6797 BFGS: 168 15:50:01 -511.645639 29.9742 BFGS: 169 15:50:02 -512.730258 30.1534 BFGS: 170 15:50:02 -513.694414 30.0884 BFGS: 171 15:50:03 -514.578947 29.9666 BFGS: 172 15:50:04 -515.366008 29.5945 BFGS: 173 15:50:05 -516.140392 29.2326 BFGS: 174 15:50:05 -516.894781 28.5579 BFGS: 175 15:50:06 -517.705154 28.0060 BFGS: 176 15:50:07 -518.600527 26.9486 BFGS: 177 15:50:07 -519.624385 26.2208 BFGS: 178 15:50:08 -520.940036 24.5840 BFGS: 179 15:50:09 -522.449650 23.4827 BFGS: 180 15:50:09 -524.261659 21.5744 BFGS: 181 15:50:10 -526.200635 20.2234 BFGS: 182 15:50:11 -528.175361 18.9020 BFGS: 183 15:50:12 -530.278666 17.9143 BFGS: 184 15:50:13 -532.448161 17.2067 BFGS: 185 15:50:14 -535.183900 16.9423 BFGS: 186 15:50:14 -538.481557 16.9561 BFGS: 187 15:50:16 -542.954159 17.4495 BFGS: 188 15:50:17 -548.341529 17.7519 BFGS: 189 15:50:18 -555.145777 18.3647 BFGS: 190 15:50:18 -562.394865 17.5591 BFGS: 191 15:50:18 -568.754846 13.9216 BFGS: 192 15:50:18 -570.177408 12.4279 BFGS: 193 15:50:18 -571.261008 11.6842 BFGS: 194 15:50:18 -572.143535 11.2046 BFGS: 195 15:50:18 -573.055240 10.6737 BFGS: 196 15:50:19 -573.810867 10.2216 BFGS: 197 15:50:20 -574.562541 9.6961 BFGS: 198 15:50:21 -575.138835 9.2677 BFGS: 199 15:50:21 -575.671457 8.7751 BFGS: 200 15:50:22 -576.008603 8.4236 BFGS: 201 15:50:23 -576.260269 7.9999 BFGS: 202 15:50:24 -576.310547 7.8620 BFGS: 203 15:50:25 -576.323311 7.8181 BFGS: 204 15:50:26 -576.332074 7.8314 BFGS: 205 15:50:27 -576.347263 7.9488 BFGS: 206 15:50:28 -576.348838 7.9640 BFGS: 207 15:50:29 -576.356611 8.0870 BFGS: 208 15:50:30 -576.363655 8.1573 BFGS: 209 15:50:30 -576.387040 8.3234 BFGS: 210 15:50:31 -576.428958 8.4690 BFGS: 211 15:50:32 -576.521529 8.5931 BFGS: 212 15:50:33 -576.701217 8.5856 BFGS: 213 15:50:34 -577.069432 8.3917 BFGS: 214 15:50:34 -577.825140 8.0341 BFGS: 215 15:50:35 -579.144893 7.7757 BFGS: 216 15:50:35 -581.217859 10.1232 BFGS: 217 15:50:35 -583.869272 12.5241 BFGS: 218 15:50:35 -586.318171 14.6553 BFGS: 219 15:50:35 -588.503616 16.3301 BFGS: 220 15:50:36 -590.403494 17.3154 BFGS: 221 15:50:36 -591.591757 16.1773 BFGS: 222 15:50:37 -592.959186 15.4103 BFGS: 223 15:50:37 -594.076542 14.3142 BFGS: 224 15:50:38 -594.738894 12.8665 BFGS: 225 15:50:38 -595.058015 11.5954 BFGS: 226 15:50:39 -595.297643 10.6190 BFGS: 227 15:50:40 -595.528034 9.8808 BFGS: 228 15:50:40 -595.658596 9.6171 BFGS: 229 15:50:41 -595.736381 9.6520 BFGS: 230 15:50:42 -595.772991 9.7547 BFGS: 231 15:50:43 -595.789781 9.8873 BFGS: 232 15:50:43 -595.795821 9.9243 BFGS: 233 15:50:44 -595.800880 9.9806 BFGS: 234 15:50:45 -595.803289 9.9831 BFGS: 235 15:50:46 -595.819061 9.9938 BFGS: 236 15:50:47 -595.850454 9.9794 BFGS: 237 15:50:49 -595.940775 9.9219 BFGS: 238 15:50:50 -596.105049 9.7927 BFGS: 239 15:50:51 -596.393071 9.5677 BFGS: 240 15:50:51 -596.877527 9.1691 BFGS: 241 15:50:53 -597.700551 9.6200 BFGS: 242 15:50:54 -598.969524 9.9742 BFGS: 243 15:50:54 -600.246896 9.8166 BFGS: 244 15:50:55 -601.329082 9.2314 BFGS: 245 15:50:56 -602.000546 8.6334 BFGS: 246 15:50:56 -602.540747 8.0180 BFGS: 247 15:50:57 -603.010806 7.3813 BFGS: 248 15:50:58 -603.429246 6.7225 BFGS: 249 15:50:59 -603.803531 6.0404 BFGS: 250 15:51:00 -604.136825 5.3317 BFGS: 251 15:51:00 -604.427305 4.5970 BFGS: 252 15:51:00 -604.674887 3.8350 BFGS: 253 15:51:01 -604.877929 3.0444 BFGS: 254 15:51:02 -605.034583 2.2246 BFGS: 255 15:51:03 -605.142647 1.3744 BFGS: 256 15:51:03 -605.199619 0.4926 BFGS: 257 15:51:03 -605.208093 0.0163 BFGS: 258 15:51:04 -605.208101 0.0021 BFGS: 259 15:51:06 -605.208102 0.0009 BFGS: 260 15:51:06 -605.208102 0.0004 BFGS: 261 15:51:08 -605.208102 0.0001 BFGS: 262 15:51:09 -605.208102 0.0000 BFGS: 263 15:51:10 -605.208102 0.0000 BFGS: 264 15:51:11 -605.208102 0.0000 BFGS: 265 15:51:12 -605.208102 0.0000 BFGS: 266 15:51:13 -605.208102 0.0000 BFGS: 267 15:51:14 -605.208102 0.0000 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