element(s): ['O', 'V'] AFLOW prototype label: A5B2_oP14_31_a2b_b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6222', '0.39502848', '0.31104266', '0.50307456', '0.012613974', '0.85474025', '0.96160804', '0.0097763456', '0.68153747', '0.49240796', '0.010042906', '0.85089611', '0.61179483', '0.0095237619'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0.50307456 0.01261397] [0.85474025 0.96160804 0.00977635] [0.68153747 0.49240796 0.01004291] [0.85089611 0.61179483 0.00952376]] spacegroup = 31 cell = [[11.6222, 0, 0], [0, 4.5911, 0], [0, 0, 3.615]] ========================================= Step Time Energy fmax BFGS: 0 15:53:58 435.690477 975.989338 BFGS: 1 15:53:58 187.728698 416.963862 BFGS: 2 15:53:58 151.893030 407.939293 BFGS: 3 15:53:58 129.980007 394.717951 BFGS: 4 15:53:59 104.443678 369.596578 BFGS: 5 15:53:59 79.116949 341.857728 BFGS: 6 15:53:59 56.731421 312.454185 BFGS: 7 15:53:59 32.144184 281.072624 BFGS: 8 15:53:59 12.456099 249.911044 BFGS: 9 15:53:59 -4.831335 220.479302 BFGS: 10 15:53:59 -21.714281 190.394512 BFGS: 11 15:53:59 -38.531052 162.460745 BFGS: 12 15:53:59 -54.239824 136.291118 BFGS: 13 15:53:59 -68.965564 112.956561 BFGS: 14 15:54:00 -82.072788 91.813910 BFGS: 15 15:54:00 -92.895340 74.886355 BFGS: 16 15:54:00 -101.736275 61.039772 BFGS: 17 15:54:00 -109.093277 50.027148 BFGS: 18 15:54:00 -114.015079 43.117139 BFGS: 19 15:54:00 -117.599104 38.574119 BFGS: 20 15:54:00 -120.463120 35.379242 BFGS: 21 15:54:00 -122.912832 33.011116 BFGS: 22 15:54:00 -125.118642 31.180834 BFGS: 23 15:54:00 -127.185642 29.704993 BFGS: 24 15:54:00 -129.200325 28.431482 BFGS: 25 15:54:00 -131.173876 27.354620 BFGS: 26 15:54:00 -133.132947 26.445494 BFGS: 27 15:54:00 -135.106973 25.683362 BFGS: 28 15:54:00 -137.121568 25.045177 BFGS: 29 15:54:00 -139.199266 24.507392 BFGS: 30 15:54:00 -141.364159 24.067417 BFGS: 31 15:54:00 -143.633046 23.713005 BFGS: 32 15:54:00 -146.023979 23.436357 BFGS: 33 15:54:01 -148.554448 23.232685 BFGS: 34 15:54:01 -151.240368 23.097935 BFGS: 35 15:54:01 -154.097989 23.026850 BFGS: 36 15:54:01 -157.146193 23.018859 BFGS: 37 15:54:01 -160.398903 23.054485 BFGS: 38 15:54:02 -163.859883 23.115943 BFGS: 39 15:54:02 -167.532975 23.159297 BFGS: 40 15:54:02 -171.398371 23.100059 BFGS: 41 15:54:02 -175.397695 22.802969 BFGS: 42 15:54:03 -179.404363 22.084485 BFGS: 43 15:54:03 -183.293340 20.717540 BFGS: 44 15:54:03 -186.843776 18.602320 BFGS: 45 15:54:03 -189.955807 16.125690 BFGS: 46 15:54:03 -192.697551 15.234933 BFGS: 47 15:54:03 -195.217115 15.361030 BFGS: 48 15:54:03 -197.619464 15.383151 BFGS: 49 15:54:04 -199.930111 15.237807 BFGS: 50 15:54:04 -202.085776 14.889151 BFGS: 51 15:54:04 -203.956635 14.817313 BFGS: 52 15:54:04 -205.453817 14.712105 BFGS: 53 15:54:04 -206.623241 14.589551 BFGS: 54 15:54:04 -207.591969 14.457787 BFGS: 55 15:54:05 -208.463602 14.333998 BFGS: 56 15:54:05 -209.294907 14.222095 BFGS: 57 15:54:05 -210.114055 14.125626 BFGS: 58 15:54:05 -210.934324 14.045361 BFGS: 59 15:54:05 -211.761445 13.993629 BFGS: 60 15:54:06 -212.579881 13.942072 BFGS: 61 15:54:06 -213.436398 13.939480 BFGS: 62 15:54:06 -214.413933 14.042435 BFGS: 63 15:54:06 -215.531778 14.217439 BFGS: 64 15:54:06 -216.772972 14.449472 BFGS: 65 15:54:06 -218.124746 14.708347 BFGS: 66 15:54:06 -219.575858 14.997975 BFGS: 67 15:54:07 -221.113831 15.303015 BFGS: 68 15:54:07 -222.731928 15.623578 BFGS: 69 15:54:07 -224.427634 15.948003 BFGS: 70 15:54:07 -226.199458 16.270530 BFGS: 71 15:54:07 -228.051722 16.602505 BFGS: 72 15:54:07 -229.986448 16.934199 BFGS: 73 15:54:08 -232.009563 17.281847 BFGS: 74 15:54:08 -234.121274 17.614809 BFGS: 75 15:54:08 -236.335596 17.951828 BFGS: 76 15:54:08 -238.652191 18.291076 BFGS: 77 15:54:08 -241.071923 18.626292 BFGS: 78 15:54:09 -243.593547 18.953895 BFGS: 79 15:54:09 -246.209979 19.268520 BFGS: 80 15:54:09 -248.910931 19.530914 BFGS: 81 15:54:09 -251.672818 19.707836 BFGS: 82 15:54:09 -254.473560 19.808081 BFGS: 83 15:54:09 -257.222978 19.745423 BFGS: 84 15:54:10 -259.912137 19.508344 BFGS: 85 15:54:10 -262.373749 19.048542 BFGS: 86 15:54:10 -264.672854 18.390540 BFGS: 87 15:54:10 -266.641235 17.532674 BFGS: 88 15:54:10 -268.546753 16.541268 BFGS: 89 15:54:11 -270.101470 15.425637 BFGS: 90 15:54:11 -271.657738 15.390311 BFGS: 91 15:54:11 -272.965419 15.096774 BFGS: 92 15:54:11 -274.226114 14.973985 BFGS: 93 15:54:11 -275.348320 14.727386 BFGS: 94 15:54:12 -276.410905 14.549358 BFGS: 95 15:54:12 -277.385602 14.326162 BFGS: 96 15:54:12 -278.318580 14.943017 BFGS: 97 15:54:12 -279.209765 16.257677 BFGS: 98 15:54:12 -279.961904 17.384741 BFGS: 99 15:54:12 -280.633639 18.370926 BFGS: 100 15:54:13 -281.259633 19.207826 BFGS: 101 15:54:13 -281.869839 19.958586 BFGS: 102 15:54:13 -282.471602 20.624704 BFGS: 103 15:54:13 -283.078170 21.246216 BFGS: 104 15:54:13 -283.686694 21.808820 BFGS: 105 15:54:14 -284.304349 22.350470 BFGS: 106 15:54:14 -284.925530 22.853714 BFGS: 107 15:54:14 -285.554620 23.340764 BFGS: 108 15:54:14 -286.184956 23.791228 BFGS: 109 15:54:14 -286.821535 24.236848 BFGS: 110 15:54:14 -287.459162 24.638046 BFGS: 111 15:54:15 -288.103061 25.034131 BFGS: 112 15:54:15 -288.747165 25.375479 BFGS: 113 15:54:15 -289.398767 25.710835 BFGS: 114 15:54:15 -290.050513 25.983490 BFGS: 115 15:54:15 -290.707050 26.239294 BFGS: 116 15:54:15 -291.363220 26.427312 BFGS: 117 15:54:15 -292.025603 26.586317 BFGS: 118 15:54:16 -292.687604 26.661283 BFGS: 119 15:54:16 -293.353597 26.700055 BFGS: 120 15:54:16 -294.019251 26.657207 BFGS: 121 15:54:16 -294.690259 26.564091 BFGS: 122 15:54:16 -295.360372 26.396225 BFGS: 123 15:54:17 -296.031918 26.179540 BFGS: 124 15:54:17 -296.701023 25.882861 BFGS: 125 15:54:17 -297.370598 25.538648 BFGS: 126 15:54:17 -298.035191 25.122252 BFGS: 127 15:54:17 -298.699181 24.672234 BFGS: 128 15:54:17 -299.354117 24.156213 BFGS: 129 15:54:17 -300.007644 23.636202 BFGS: 130 15:54:17 -300.645288 24.293355 BFGS: 131 15:54:17 -301.279890 25.394183 BFGS: 132 15:54:17 -301.889066 26.657493 BFGS: 133 15:54:17 -302.492001 27.942012 BFGS: 134 15:54:17 -303.058956 29.454815 BFGS: 135 15:54:17 -303.620567 30.950968 BFGS: 136 15:54:18 -304.139708 32.754466 BFGS: 137 15:54:18 -304.668402 34.481631 BFGS: 138 15:54:18 -305.176540 36.624041 BFGS: 139 15:54:18 -305.766316 38.586629 BFGS: 140 15:54:18 -306.473334 41.107971 BFGS: 141 15:54:18 -307.514636 43.068316 BFGS: 142 15:54:18 -308.702034 44.760355 BFGS: 143 15:54:18 -310.103381 45.011009 BFGS: 144 15:54:18 -311.599128 45.079385 BFGS: 145 15:54:18 -313.287491 44.017162 BFGS: 146 15:54:18 -315.006147 43.060814 BFGS: 147 15:54:18 -316.890243 40.915817 BFGS: 148 15:54:18 -318.708062 39.169899 BFGS: 149 15:54:18 -320.657209 36.811129 BFGS: 150 15:54:19 -322.448489 36.279290 BFGS: 151 15:54:19 -324.333622 34.932910 BFGS: 152 15:54:19 -326.005801 33.949022 BFGS: 153 15:54:19 -327.720629 31.983696 BFGS: 154 15:54:19 -329.202787 30.343517 BFGS: 155 15:54:19 -330.686663 27.444761 BFGS: 156 15:54:19 -331.953825 24.781026 BFGS: 157 15:54:19 -333.273665 20.059276 BFGS: 158 15:54:19 -334.524495 16.448587 BFGS: 159 15:54:19 -335.325751 16.063745 BFGS: 160 15:54:19 -336.220019 16.009851 BFGS: 161 15:54:19 -337.087131 15.942220 BFGS: 162 15:54:19 -337.964270 15.799691 BFGS: 163 15:54:19 -338.814476 15.624735 BFGS: 164 15:54:19 -339.610269 15.411352 BFGS: 165 15:54:20 -340.323060 15.169736 BFGS: 166 15:54:20 -340.900221 14.912175 BFGS: 167 15:54:20 -341.334544 14.661406 BFGS: 168 15:54:20 -341.655142 14.409669 BFGS: 169 15:54:20 -341.890322 14.166408 BFGS: 170 15:54:20 -342.062111 13.927197 BFGS: 171 15:54:20 -342.192288 13.690055 BFGS: 172 15:54:20 -342.298656 13.458761 BFGS: 173 15:54:20 -342.396387 13.234774 BFGS: 174 15:54:21 -342.495664 13.018394 BFGS: 175 15:54:21 -342.605331 12.816394 BFGS: 176 15:54:21 -342.734258 12.645133 BFGS: 177 15:54:21 -342.821139 12.678916 BFGS: 178 15:54:21 -342.909669 12.848530 BFGS: 179 15:54:22 -342.989300 12.972829 BFGS: 180 15:54:22 -343.178035 13.094765 BFGS: 181 15:54:22 -343.482810 12.977090 BFGS: 182 15:54:22 -344.039816 12.216023 BFGS: 183 15:54:22 -344.843628 10.503732 BFGS: 184 15:54:22 -345.556995 11.448332 BFGS: 185 15:54:23 -346.035352 11.016860 BFGS: 186 15:54:23 -346.386915 9.735091 BFGS: 187 15:54:23 -346.493176 10.021506 BFGS: 188 15:54:23 -346.584529 10.843218 BFGS: 189 15:54:23 -346.642981 11.522749 BFGS: 190 15:54:23 -346.689158 11.979197 BFGS: 191 15:54:23 -346.726255 12.083026 BFGS: 192 15:54:23 -346.748277 11.811739 BFGS: 193 15:54:23 -346.756593 11.492207 BFGS: 194 15:54:23 -346.760384 11.267136 BFGS: 195 15:54:23 -346.762560 11.081855 BFGS: 196 15:54:23 -346.764002 10.986937 BFGS: 197 15:54:23 -346.767258 10.833916 BFGS: 198 15:54:23 -346.772718 10.686161 BFGS: 199 15:54:23 -346.786137 10.479814 BFGS: 200 15:54:23 -346.815138 10.232091 BFGS: 201 15:54:23 -346.878603 9.922608 BFGS: 202 15:54:23 -346.997325 9.581570 BFGS: 203 15:54:23 -347.167179 9.256761 BFGS: 204 15:54:23 -347.318499 8.866739 BFGS: 205 15:54:24 -347.384912 8.279812 BFGS: 206 15:54:24 -347.396383 7.920795 BFGS: 207 15:54:24 -347.398321 7.770668 BFGS: 208 15:54:24 -347.398933 7.678954 BFGS: 209 15:54:24 -347.399174 7.630639 BFGS: 210 15:54:24 -347.399294 7.601274 BFGS: 211 15:54:24 -347.399342 7.591081 BFGS: 212 15:54:24 -347.399363 7.586045 BFGS: 213 15:54:24 -347.399367 7.587386 BFGS: 214 15:54:24 -347.399380 7.595787 BFGS: 215 15:54:24 -347.399389 7.600580 BFGS: 216 15:54:24 -347.399430 7.614215 BFGS: 217 15:54:24 -347.399515 7.631756 BFGS: 218 15:54:24 -347.399754 7.662015 BFGS: 219 15:54:24 -347.400362 7.708790 BFGS: 220 15:54:24 -347.401971 7.785040 BFGS: 221 15:54:24 -347.406177 7.912057 BFGS: 222 15:54:24 -347.416674 8.109036 BFGS: 223 15:54:24 -347.445958 8.461379 BFGS: 224 15:54:25 -347.521215 9.038353 BFGS: 225 15:54:25 -347.699962 9.875357 BFGS: 226 15:54:25 -347.973668 10.788117 BFGS: 227 15:54:25 -348.346712 11.766224 BFGS: 228 15:54:25 -348.789028 12.547735 BFGS: 229 15:54:25 -349.271493 13.125077 BFGS: 230 15:54:25 -349.758620 13.496949 BFGS: 231 15:54:25 -350.244284 13.688770 BFGS: 232 15:54:25 -350.715562 13.748417 BFGS: 233 15:54:25 -351.171617 13.668841 BFGS: 234 15:54:25 -351.620757 13.482915 BFGS: 235 15:54:25 -352.073248 13.192196 BFGS: 236 15:54:25 -352.556038 12.786013 BFGS: 237 15:54:25 -353.106135 12.221646 BFGS: 238 15:54:25 -353.805060 11.332976 BFGS: 239 15:54:25 -354.909829 9.387942 BFGS: 240 15:54:25 -355.851832 7.360670 BFGS: 241 15:54:25 -356.649448 5.917974 BFGS: 242 15:54:25 -357.166537 6.302901 BFGS: 243 15:54:26 -357.730933 6.355886 BFGS: 244 15:54:26 -358.154154 6.723795 BFGS: 245 15:54:26 -358.599094 5.818214 BFGS: 246 15:54:26 -358.832791 4.675545 BFGS: 247 15:54:26 -359.265082 2.719296 BFGS: 248 15:54:26 -359.414447 2.094959 BFGS: 249 15:54:26 -359.510358 1.655270 BFGS: 250 15:54:26 -359.627317 0.958395 BFGS: 251 15:54:26 -359.717279 0.874588 BFGS: 252 15:54:26 -359.801615 0.840036 BFGS: 253 15:54:26 -359.874912 0.743328 BFGS: 254 15:54:26 -359.912733 0.562005 BFGS: 255 15:54:26 -359.923121 0.188192 BFGS: 256 15:54:26 -359.924329 0.049700 BFGS: 257 15:54:26 -359.924414 0.053002 BFGS: 258 15:54:26 -359.924443 0.013451 BFGS: 259 15:54:26 -359.924444 0.001935 BFGS: 260 15:54:26 -359.924445 0.000506 BFGS: 261 15:54:27 -359.924445 0.000261 BFGS: 262 15:54:27 -359.924445 0.000036 BFGS: 263 15:54:27 -359.924445 0.000017 BFGS: 264 15:54:27 -359.924445 0.000003 BFGS: 265 15:54:27 -359.924445 0.000000 BFGS: 266 15:54:27 -359.924445 0.000000 BFGS: 267 15:54:27 -359.924445 0.000000 BFGS: 268 15:54:27 -359.924445 0.000000 Minimization converged after 268 steps. Maximum force component: 3.809549904746051e-09 eV/Angstrom Maximum stress component: 1.6327862930513561e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 5.00000000e-01 7.69185359e-02] [5.00000000e-01 5.00000000e-01 5.76918536e-01] [9.38281042e-01 5.00000000e-01 6.57339177e-01] [5.61718958e-01 5.00000000e-01 1.57339177e-01] [4.38281042e-01 5.00000000e-01 1.57339177e-01] [6.17189580e-02 5.00000000e-01 6.57339177e-01] [7.14742861e-01 5.00000000e-01 1.69750080e-01] [7.85257139e-01 5.00000000e-01 6.69750080e-01] [2.14742861e-01 5.00000000e-01 6.69750080e-01] [2.85257139e-01 5.00000000e-01 1.69750080e-01] [8.65718173e-01 1.27897692e-13 1.70101478e-01] [6.34281827e-01 1.00000000e+00 6.70101478e-01] [3.65718173e-01 1.00000000e+00 6.70101478e-01] [1.34281827e-01 1.27897692e-13 1.70101478e-01]] cellpar = Cell([10.584817743534973, 2.956552392303711, 2.749902719406144]) forces = [[-3.33997956e-29 1.81977915e-09 -3.80954990e-09] [ 0.00000000e+00 -1.81977915e-09 -3.80954990e-09] [ 8.52527986e-10 -1.23763618e-10 2.30882512e-10] [-8.52527986e-10 1.23763618e-10 2.30882512e-10] [ 8.52527986e-10 1.23763618e-10 2.30882512e-10] [-8.52527986e-10 -1.23763618e-10 2.30882512e-10] [ 2.17949398e-10 -8.27309531e-10 1.01110515e-10] [-2.17949398e-10 8.27309531e-10 1.01110515e-10] [ 2.17949398e-10 8.27309531e-10 1.01110515e-10] [-2.17949398e-10 -8.27309531e-10 1.01110515e-10] [-1.76805509e-09 -1.04778058e-09 1.57278549e-09] [ 1.76805509e-09 1.04778058e-09 1.57278549e-09] [-1.76805509e-09 1.04778058e-09 1.57278549e-09] [ 1.76805509e-09 -1.04778058e-09 1.57278549e-09]] stress = [-1.36018726e-11 -8.38837243e-11 1.63278629e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -25.708888894365913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B2_oP14_31_a2b_b, while relaxed is A5B2_oC14_38_a2d_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.