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