element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:35:52 -118.064808 126.672205 BFGS: 1 15:35:52 -118.997649 120.299665 BFGS: 2 15:35:52 -116.605647 115.259484 BFGS: 3 15:35:52 -116.932813 109.784251 BFGS: 4 15:35:52 -115.788306 104.976187 BFGS: 5 15:35:52 -115.203496 95.661160 BFGS: 6 15:35:52 -116.160882 90.551044 BFGS: 7 15:35:52 -115.691672 86.641545 BFGS: 8 15:35:52 -115.040463 82.924043 BFGS: 9 15:35:52 -114.393198 79.381089 BFGS: 10 15:35:52 -113.768843 80.435005 BFGS: 11 15:35:52 -112.581232 72.819547 BFGS: 12 15:35:52 -113.261151 72.555634 BFGS: 13 15:35:52 -112.824043 71.001468 BFGS: 14 15:35:52 -112.140133 66.721243 BFGS: 15 15:35:52 -111.731611 61.882338 BFGS: 16 15:35:52 -111.578592 63.192452 BFGS: 17 15:35:52 -110.773140 58.808603 BFGS: 18 15:35:52 -110.512948 56.583195 BFGS: 19 15:35:52 -110.078165 54.490680 BFGS: 20 15:35:52 -109.570559 52.506576 BFGS: 21 15:35:52 -109.025427 50.618403 BFGS: 22 15:35:52 -108.456702 48.816963 BFGS: 23 15:35:52 -107.870510 47.095358 BFGS: 24 15:35:52 -107.270008 45.448080 BFGS: 25 15:35:52 -106.657914 45.682734 BFGS: 26 15:35:52 -105.697886 42.328696 BFGS: 27 15:35:52 -105.484099 38.706397 BFGS: 28 15:35:52 -105.332947 37.423105 BFGS: 29 15:35:52 -104.743193 37.831176 BFGS: 30 15:35:52 -103.854756 36.523706 BFGS: 31 15:35:52 -103.189241 35.277174 BFGS: 32 15:35:52 -102.475901 33.550196 BFGS: 33 15:35:52 -101.897039 32.416161 BFGS: 34 15:35:52 -101.175536 31.323788 BFGS: 35 15:35:52 -100.474828 30.275306 BFGS: 36 15:35:52 -99.774130 29.268115 BFGS: 37 15:35:52 -99.076743 28.300316 BFGS: 38 15:35:52 -98.382734 27.317108 BFGS: 39 15:35:52 -97.702114 26.424669 BFGS: 40 15:35:52 -97.015359 25.566608 BFGS: 41 15:35:52 -96.333845 24.741504 BFGS: 42 15:35:52 -95.657111 23.947956 BFGS: 43 15:35:52 -94.985531 23.184425 BFGS: 44 15:35:53 -94.319155 22.450026 BFGS: 45 15:35:53 -93.658332 21.743284 BFGS: 46 15:35:53 -93.003146 21.063147 BFGS: 47 15:35:53 -92.353828 20.408013 BFGS: 48 15:35:53 -91.710391 19.777463 BFGS: 49 15:35:53 -91.072945 19.170207 BFGS: 50 15:35:53 -90.441037 17.031374 BFGS: 51 15:35:53 -90.011845 16.506533 BFGS: 52 15:35:53 -89.426774 16.003942 BFGS: 53 15:35:53 -88.817676 15.520119 BFGS: 54 15:35:53 -88.207990 15.053649 BFGS: 55 15:35:53 -87.603147 14.603580 BFGS: 56 15:35:53 -87.004440 14.169321 BFGS: 57 15:35:53 -86.412060 13.750017 BFGS: 58 15:35:53 -85.826128 13.345360 BFGS: 59 15:35:53 -85.246663 12.954700 BFGS: 60 15:35:53 -84.673662 12.577377 BFGS: 61 15:35:53 -84.107073 12.212973 BFGS: 62 15:35:53 -83.546893 11.860885 BFGS: 63 15:35:53 -82.993071 11.520682 BFGS: 64 15:35:53 -82.445447 11.191934 BFGS: 65 15:35:53 -81.904195 11.231061 BFGS: 66 15:35:53 -81.353211 10.905861 BFGS: 67 15:35:53 -80.820215 10.590845 BFGS: 68 15:35:53 -80.296325 10.286245 BFGS: 69 15:35:53 -79.779222 9.991577 BFGS: 70 15:35:53 -79.268201 9.706964 BFGS: 71 15:35:53 -78.763066 9.431796 BFGS: 72 15:35:53 -78.263725 9.165708 BFGS: 73 15:35:53 -77.770146 8.908355 BFGS: 74 15:35:53 -77.282230 8.659411 BFGS: 75 15:35:53 -76.799902 8.418546 BFGS: 76 15:35:53 -76.323122 8.185336 BFGS: 77 15:35:53 -75.851735 7.959784 BFGS: 78 15:35:53 -75.385729 7.741439 BFGS: 79 15:35:53 -74.924988 7.530062 BFGS: 80 15:35:53 -74.469480 7.325378 BFGS: 81 15:35:53 -74.019204 7.126995 BFGS: 82 15:35:53 -73.573922 6.934991 BFGS: 83 15:35:53 -73.133693 6.748965 BFGS: 84 15:35:53 -72.698356 6.568720 BFGS: 85 15:35:53 -72.268018 6.393876 BFGS: 86 15:35:53 -71.842340 6.224579 BFGS: 87 15:35:53 -71.421414 6.060453 BFGS: 88 15:35:53 -71.005187 5.901311 BFGS: 89 15:35:53 -70.593538 5.746983 BFGS: 90 15:35:53 -70.186439 5.597295 BFGS: 91 15:35:53 -69.783896 5.451996 BFGS: 92 15:35:54 -69.385675 5.311124 BFGS: 93 15:35:54 -68.991808 5.174428 BFGS: 94 15:35:54 -68.602245 5.041650 BFGS: 95 15:35:54 -68.216878 4.912886 BFGS: 96 15:35:54 -67.835723 4.787651 BFGS: 97 15:35:54 -67.458597 4.666296 BFGS: 98 15:35:54 -67.085657 4.548399 BFGS: 99 15:35:54 -66.716561 4.433948 BFGS: 100 15:35:54 -66.351030 3.859569 BFGS: 101 15:35:54 -66.001006 3.757504 BFGS: 102 15:35:54 -65.648141 3.659581 BFGS: 103 15:35:54 -65.296364 3.565142 BFGS: 104 15:35:54 -64.947194 3.473621 BFGS: 105 15:35:54 -64.601241 3.384709 BFGS: 106 15:35:54 -64.258766 3.441120 BFGS: 107 15:35:54 -63.918580 3.351606 BFGS: 108 15:35:54 -63.581946 3.036762 BFGS: 109 15:35:54 -63.252623 2.957820 BFGS: 110 15:35:54 -62.924830 2.881595 BFGS: 111 15:35:54 -62.599559 2.807721 BFGS: 112 15:35:54 -62.277244 2.735990 BFGS: 113 15:35:54 -61.958002 2.666274 BFGS: 114 15:35:54 -61.642007 2.789049 BFGS: 115 15:35:54 -61.328259 2.532225 BFGS: 116 15:35:54 -61.019549 2.467149 BFGS: 117 15:35:54 -60.712812 2.404237 BFGS: 118 15:35:54 -60.408595 2.343217 BFGS: 119 15:35:54 -60.107140 2.283927 BFGS: 120 15:35:55 -59.808547 2.226265 BFGS: 121 15:35:55 -59.512859 2.170143 BFGS: 122 15:35:55 -59.220062 2.218393 BFGS: 123 15:35:55 -58.929557 2.161262 BFGS: 124 15:35:55 -58.641921 2.105640 BFGS: 125 15:35:55 -58.357080 2.051491 BFGS: 126 15:35:55 -58.075006 1.998770 BFGS: 127 15:35:55 -57.795641 1.947441 BFGS: 128 15:35:55 -57.518954 1.897459 BFGS: 129 15:35:55 -57.244898 1.848789 BFGS: 130 15:35:55 -56.973449 1.801387 BFGS: 131 15:35:55 -56.704551 1.755221 BFGS: 132 15:35:55 -56.438194 1.710250 BFGS: 133 15:35:55 -56.174488 1.666170 BFGS: 134 15:35:55 -55.913053 1.623517 BFGS: 135 15:35:55 -55.654034 1.581956 BFGS: 136 15:35:55 -55.397407 1.541458 BFGS: 137 15:35:55 -55.143148 1.501991 BFGS: 138 15:35:55 -54.891218 1.463526 BFGS: 139 15:35:55 -54.641572 1.426035 BFGS: 140 15:35:55 -54.394293 1.389451 BFGS: 141 15:35:55 -54.149146 1.353826 BFGS: 142 15:35:55 -53.906205 1.319095 BFGS: 143 15:35:55 -53.665438 1.285233 BFGS: 144 15:35:55 -53.426818 1.252213 BFGS: 145 15:35:55 -53.190314 1.220014 BFGS: 146 15:35:55 -52.955903 1.188612 BFGS: 147 15:35:55 -52.723658 1.157941 BFGS: 148 15:35:55 -52.493340 1.128072 BFGS: 149 15:35:55 -52.265026 1.098935 BFGS: 150 15:35:55 -52.038695 1.070511 BFGS: 151 15:35:55 -51.814328 1.042779 BFGS: 152 15:35:55 -51.591886 1.015722 BFGS: 153 15:35:55 -51.371354 0.989319 BFGS: 154 15:35:55 -51.152710 0.963554 BFGS: 155 15:35:55 -50.935922 0.938411 BFGS: 156 15:35:55 -50.721110 0.913655 BFGS: 157 15:35:55 -50.507951 0.889720 BFGS: 158 15:35:55 -50.296583 0.866356 BFGS: 159 15:35:55 -50.086989 0.843547 BFGS: 160 15:35:55 -49.879138 0.821281 BFGS: 161 15:35:55 -49.673013 0.799540 BFGS: 162 15:35:55 -49.468593 0.778313 BFGS: 163 15:35:55 -49.265855 0.757586 BFGS: 164 15:35:55 -49.064783 0.737343 BFGS: 165 15:35:55 -48.865349 0.717576 BFGS: 166 15:35:55 -48.667536 0.698270 BFGS: 167 15:35:55 -48.471323 0.679413 BFGS: 168 15:35:55 -48.276864 0.660995 BFGS: 169 15:35:55 -48.083793 0.643003 BFGS: 170 15:35:55 -47.892270 0.625427 BFGS: 171 15:35:55 -47.702270 0.608255 BFGS: 172 15:35:55 -47.513780 0.591479 BFGS: 173 15:35:55 -47.326784 0.575087 BFGS: 174 15:35:55 -47.141258 0.559070 BFGS: 175 15:35:55 -46.957380 0.543338 BFGS: 176 15:35:55 -46.774739 0.528051 BFGS: 177 15:35:55 -46.593517 0.513110 BFGS: 178 15:35:55 -46.413705 0.498506 BFGS: 179 15:35:55 -46.235278 0.484232 BFGS: 180 15:35:55 -46.058231 0.470280 BFGS: 181 15:35:55 -45.882538 0.456640 BFGS: 182 15:35:55 -45.708193 0.443306 BFGS: 183 15:35:55 -45.534164 0.394518 BFGS: 184 15:35:55 -45.363545 0.417447 BFGS: 185 15:35:55 -45.192058 0.369522 BFGS: 186 15:35:56 -45.022943 0.357406 BFGS: 187 15:35:56 -44.855068 0.345604 BFGS: 188 15:35:56 -44.689795 0.368536 BFGS: 189 15:35:56 -44.523107 0.322540 BFGS: 190 15:35:56 -44.358868 0.311525 BFGS: 191 15:35:56 -44.195825 0.300788 BFGS: 192 15:35:56 -44.035226 0.324365 BFGS: 193 15:35:56 -43.873233 0.280064 BFGS: 194 15:35:56 -43.713709 0.270016 BFGS: 195 15:35:56 -43.555337 0.260216 BFGS: 196 15:35:56 -43.399446 0.283973 BFGS: 197 15:35:56 -43.241948 0.241292 BFGS: 198 15:35:56 -43.086950 0.232121 BFGS: 199 15:35:56 -42.933062 0.223171 BFGS: 200 15:35:56 -42.780273 0.214432 BFGS: 201 15:35:56 -42.630024 0.238287 BFGS: 202 15:35:56 -42.477886 0.197538 BFGS: 203 15:35:56 -42.328542 0.189250 BFGS: 204 15:35:56 -42.180002 0.181258 BFGS: 205 15:35:56 -42.032508 0.173450 BFGS: 206 15:35:56 -41.886049 0.165820 BFGS: 207 15:35:56 -41.740872 0.158360 BFGS: 208 15:35:56 -41.596448 0.151066 BFGS: 209 15:35:56 -41.453029 0.143932 BFGS: 210 15:35:56 -41.310605 0.136955 BFGS: 211 15:35:56 -41.169163 0.130131 BFGS: 212 15:35:56 -41.028700 0.123455 BFGS: 213 15:35:56 -40.889206 0.116924 BFGS: 214 15:35:56 -40.750667 0.110534 BFGS: 215 15:35:56 -40.614554 0.066754 BFGS: 216 15:35:56 -40.478160 0.060780 BFGS: 217 15:35:56 -40.341154 0.092126 BFGS: 218 15:35:56 -40.208054 0.049258 BFGS: 219 15:35:56 -40.077340 0.043797 BFGS: 220 15:35:56 -39.944775 0.038353 BFGS: 221 15:35:56 -39.813124 0.033038 BFGS: 222 15:35:56 -39.682373 0.027847 BFGS: 223 15:35:56 -39.552532 0.022777 BFGS: 224 15:35:56 -39.423600 0.017823 BFGS: 225 15:35:56 -39.295590 0.012983 BFGS: 226 15:35:56 -39.168548 0.008254 BFGS: 227 15:35:56 -39.098541 0.005675 BFGS: 228 15:35:56 -39.097041 0.005614 BFGS: 229 15:35:56 -39.086464 0.005122 BFGS: 230 15:35:56 -39.076538 0.004532 BFGS: 231 15:35:56 -39.063556 0.007051 BFGS: 232 15:35:56 -39.056919 0.011198 BFGS: 233 15:35:56 -39.064051 0.012213 BFGS: 234 15:35:56 -39.079053 0.008237 BFGS: 235 15:35:56 -39.087049 0.003576 BFGS: 236 15:35:56 -39.087616 0.001050 BFGS: 237 15:35:56 -39.086033 0.000075 BFGS: 238 15:35:56 -39.085010 0.000041 BFGS: 239 15:35:56 -39.084801 0.000007 BFGS: 240 15:35:56 -39.084786 0.000000 BFGS: 241 15:35:56 -39.084786 0.000000 BFGS: 242 15:35:56 -39.084785 0.000000 BFGS: 243 15:35:56 -39.084785 0.000000 BFGS: 244 15:35:56 -39.084786 0.000000 BFGS: 245 15:35:56 -39.084786 0.000000 BFGS: 246 15:35:56 -39.084786 0.000000 BFGS: 247 15:35:56 -39.084786 0.000000 BFGS: 248 15:35:56 -39.084785 0.000000 BFGS: 249 15:35:56 -39.084785 0.000000 BFGS: 250 15:35:57 -39.084786 0.000000 BFGS: 251 15:35:57 -39.084786 0.000000 Minimization converged after 251 steps. Maximum force component: 1.1811916991589348e-09 eV/Angstrom Maximum stress component: 5.398831591104214e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.62322008] [0.66666666 0.33333334 0.12322008] [0.66666666 0.33333334 0.37677992] [0.33333333 0.66666667 0.87677992]] cellpar = Cell([[9.250732210340844, -1.986345410660383e-16, 7.455132011791797e-35], [-4.625366105170422, 8.011369097762149, 3.362431885491752e-34], [-3.4540638902248596e-35, -1.7055548748704446e-33, 32.760346537142375]]) forces = [[ 3.01298537e-23 -1.68432417e-23 1.18119170e-09] [-1.87713771e-23 6.00558209e-24 1.18119170e-09] [-3.01298537e-23 1.68432417e-23 -1.18119170e-09] [ 1.87713771e-23 -6.00558209e-24 -1.18119170e-09]] stress = [ 5.39883159e-11 5.39883159e-11 5.69727145e-12 1.22302126e-35 8.47333986e-37 -1.66426495e-26] energy per atom = -9.771196416891158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0