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 16:21:50 -118.064808 126.672205 BFGS: 1 16:21:50 -118.997649 120.299665 BFGS: 2 16:21:50 -116.605647 115.259484 BFGS: 3 16:21:50 -116.932813 109.784251 BFGS: 4 16:21:50 -115.788306 104.976187 BFGS: 5 16:21:50 -115.203496 95.661160 BFGS: 6 16:21:50 -116.160882 90.551044 BFGS: 7 16:21:50 -115.691672 86.641545 BFGS: 8 16:21:50 -115.040463 82.924043 BFGS: 9 16:21:50 -114.393198 79.381089 BFGS: 10 16:21:50 -113.768384 76.003620 BFGS: 11 16:21:50 -113.167883 72.783451 BFGS: 12 16:21:50 -112.589652 69.746559 BFGS: 13 16:21:50 -112.029978 69.392860 BFGS: 14 16:21:50 -111.089627 66.546299 BFGS: 15 16:21:50 -110.379560 61.686141 BFGS: 16 16:21:50 -110.155704 60.925796 BFGS: 17 16:21:50 -109.595979 58.578733 BFGS: 18 16:21:50 -109.077388 56.365220 BFGS: 19 16:21:50 -108.578990 54.662603 BFGS: 20 16:21:50 -108.039434 52.287623 BFGS: 21 16:21:50 -107.565121 52.305086 BFGS: 22 16:21:50 -106.924696 50.324566 BFGS: 23 16:21:50 -106.328261 47.232680 BFGS: 24 16:21:50 -105.859258 45.588635 BFGS: 25 16:21:50 -105.368770 43.679684 BFGS: 26 16:21:50 -104.884535 42.186986 BFGS: 27 16:21:50 -104.375717 38.584566 BFGS: 28 16:21:50 -104.002724 37.310356 BFGS: 29 16:21:50 -103.564857 36.085832 BFGS: 30 16:21:50 -103.077964 34.907630 BFGS: 31 16:21:50 -102.554074 35.261136 BFGS: 32 16:21:50 -101.911628 33.554652 BFGS: 33 16:21:50 -101.302052 32.430967 BFGS: 34 16:21:50 -100.682373 31.351459 BFGS: 35 16:21:50 -100.055256 30.313740 BFGS: 36 16:21:50 -99.422497 29.316142 BFGS: 37 16:21:50 -98.785773 28.356723 BFGS: 38 16:21:50 -98.146387 27.905105 BFGS: 39 16:21:50 -97.483360 26.493306 BFGS: 40 16:21:50 -96.849494 25.640597 BFGS: 41 16:21:50 -96.214028 24.819958 BFGS: 42 16:21:50 -95.578163 24.030073 BFGS: 43 16:21:50 -94.942856 23.269481 BFGS: 44 16:21:50 -94.308799 22.537439 BFGS: 45 16:21:50 -93.676873 21.832334 BFGS: 46 16:21:50 -93.047502 21.153351 BFGS: 47 16:21:50 -92.421293 20.498941 BFGS: 48 16:21:50 -91.798442 19.868760 BFGS: 49 16:21:50 -91.179491 19.261417 BFGS: 50 16:21:50 -90.564020 17.112447 BFGS: 51 16:21:50 -90.004662 16.591510 BFGS: 52 16:21:50 -89.436884 16.088898 BFGS: 53 16:21:50 -88.863954 15.603846 BFGS: 54 16:21:50 -88.288480 15.135725 BFGS: 55 16:21:50 -87.712408 14.683827 BFGS: 56 16:21:50 -87.137205 14.247626 BFGS: 57 16:21:50 -86.563916 13.826319 BFGS: 58 16:21:50 -85.993474 13.419624 BFGS: 59 16:21:50 -85.426549 13.026890 BFGS: 60 16:21:50 -84.863631 12.647542 BFGS: 61 16:21:50 -84.305122 12.281007 BFGS: 62 16:21:50 -83.751344 11.926853 BFGS: 63 16:21:50 -83.202509 11.584601 BFGS: 64 16:21:50 -82.658799 11.253823 BFGS: 65 16:21:51 -82.120458 11.292506 BFGS: 66 16:21:51 -81.582038 10.964361 BFGS: 67 16:21:51 -81.050171 10.647232 BFGS: 68 16:21:51 -80.524733 10.340787 BFGS: 69 16:21:51 -80.005512 10.044477 BFGS: 70 16:21:51 -79.492413 9.758034 BFGS: 71 16:21:51 -78.985196 9.482822 BFGS: 72 16:21:51 -78.483856 9.217124 BFGS: 73 16:21:51 -77.988305 8.960045 BFGS: 74 16:21:51 -77.498395 8.711274 BFGS: 75 16:21:51 -77.014096 8.470403 BFGS: 76 16:21:51 -76.535270 8.237349 BFGS: 77 16:21:51 -76.061886 8.011681 BFGS: 78 16:21:51 -75.593788 7.793191 BFGS: 79 16:21:51 -75.131019 7.581485 BFGS: 80 16:21:51 -74.673406 7.470966 BFGS: 81 16:21:51 -74.219953 7.271076 BFGS: 82 16:21:51 -73.771818 6.985150 BFGS: 83 16:21:51 -73.329595 6.798747 BFGS: 84 16:21:51 -72.892253 6.618022 BFGS: 85 16:21:51 -72.459826 6.442727 BFGS: 86 16:21:51 -72.032030 6.272934 BFGS: 87 16:21:51 -71.608933 6.108281 BFGS: 88 16:21:51 -71.190492 5.948588 BFGS: 89 16:21:51 -70.776615 5.793685 BFGS: 90 16:21:51 -70.367255 5.643404 BFGS: 91 16:21:51 -69.962426 5.497500 BFGS: 92 16:21:51 -69.561929 5.356001 BFGS: 93 16:21:51 -69.165771 5.218663 BFGS: 94 16:21:51 -68.773923 5.085335 BFGS: 95 16:21:51 -68.386249 4.955899 BFGS: 96 16:21:51 -68.002822 4.830197 BFGS: 97 16:21:51 -67.623393 4.708136 BFGS: 98 16:21:51 -67.248208 4.589298 BFGS: 99 16:21:51 -66.876813 4.474169 BFGS: 100 16:21:51 -66.509055 3.879499 BFGS: 101 16:21:51 -66.148865 4.254241 BFGS: 102 16:21:51 -65.788407 3.682102 BFGS: 103 16:21:51 -65.434069 3.587522 BFGS: 104 16:21:51 -65.082608 3.495529 BFGS: 105 16:21:51 -64.734149 3.406049 BFGS: 106 16:21:51 -64.388789 3.318940 BFGS: 107 16:21:51 -64.046462 3.134957 BFGS: 108 16:21:51 -63.707863 3.054022 BFGS: 109 16:21:51 -63.372337 2.975427 BFGS: 110 16:21:51 -63.040028 2.898958 BFGS: 111 16:21:51 -62.710848 2.824571 BFGS: 112 16:21:51 -62.384885 2.752189 BFGS: 113 16:21:51 -62.062090 2.681761 BFGS: 114 16:21:51 -61.742433 2.613229 BFGS: 115 16:21:51 -61.425937 2.546531 BFGS: 116 16:21:51 -61.112602 2.666777 BFGS: 117 16:21:51 -60.801299 2.418185 BFGS: 118 16:21:51 -60.493614 2.356586 BFGS: 119 16:21:51 -60.188913 2.296614 BFGS: 120 16:21:51 -59.887175 2.238220 BFGS: 121 16:21:51 -59.588395 2.181325 BFGS: 122 16:21:51 -59.292512 2.232333 BFGS: 123 16:21:51 -58.999059 2.174225 BFGS: 124 16:21:51 -58.708454 2.117670 BFGS: 125 16:21:51 -58.420686 2.062617 BFGS: 126 16:21:51 -58.135694 2.009027 BFGS: 127 16:21:51 -57.853459 1.956854 BFGS: 128 16:21:51 -57.573942 1.906057 BFGS: 129 16:21:51 -57.297111 1.856596 BFGS: 130 16:21:51 -57.022934 1.808430 BFGS: 131 16:21:51 -56.751364 1.761524 BFGS: 132 16:21:51 -56.482381 1.715839 BFGS: 133 16:21:51 -56.216103 1.671235 BFGS: 134 16:21:51 -55.952132 1.627899 BFGS: 135 16:21:51 -55.690648 1.585681 BFGS: 136 16:21:51 -55.431612 1.544549 BFGS: 137 16:21:51 -55.174979 1.504473 BFGS: 138 16:21:51 -54.920736 1.465420 BFGS: 139 16:21:51 -54.668826 1.427364 BFGS: 140 16:21:51 -54.419333 1.390162 BFGS: 141 16:21:51 -54.172021 1.354024 BFGS: 142 16:21:51 -53.926969 1.318797 BFGS: 143 16:21:51 -53.684128 1.284457 BFGS: 144 16:21:51 -53.443492 1.250978 BFGS: 145 16:21:51 -53.205009 1.218338 BFGS: 146 16:21:51 -52.968666 1.186510 BFGS: 147 16:21:51 -52.734537 1.155359 BFGS: 148 16:21:51 -52.502366 1.125104 BFGS: 149 16:21:51 -52.272256 1.095595 BFGS: 150 16:21:51 -52.044171 1.066812 BFGS: 151 16:21:51 -51.818074 1.038738 BFGS: 152 16:21:51 -51.593954 1.011351 BFGS: 153 16:21:51 -51.371783 0.984632 BFGS: 154 16:21:51 -51.151529 0.958856 BFGS: 155 16:21:51 -50.933176 0.933759 BFGS: 156 16:21:51 -50.716824 0.909054 BFGS: 157 16:21:51 -50.502172 0.885170 BFGS: 158 16:21:51 -50.289342 0.861860 BFGS: 159 16:21:51 -50.078314 0.839108 BFGS: 160 16:21:51 -49.869067 0.816898 BFGS: 161 16:21:51 -49.661577 0.795216 BFGS: 162 16:21:51 -49.455818 0.774049 BFGS: 163 16:21:51 -49.251775 0.753382 BFGS: 164 16:21:51 -49.049426 0.733202 BFGS: 165 16:21:51 -48.848746 0.713498 BFGS: 166 16:21:51 -48.649717 0.694256 BFGS: 167 16:21:51 -48.452317 0.675464 BFGS: 168 16:21:51 -48.256692 0.657110 BFGS: 169 16:21:51 -48.062485 0.639184 BFGS: 170 16:21:51 -47.869853 0.621674 BFGS: 171 16:21:51 -47.678766 0.604569 BFGS: 172 16:21:51 -47.489216 0.587860 BFGS: 173 16:21:51 -47.301183 0.571535 BFGS: 174 16:21:51 -47.114638 0.555586 BFGS: 175 16:21:51 -46.929769 0.539923 BFGS: 176 16:21:51 -46.746156 0.524702 BFGS: 177 16:21:51 -46.563994 0.509827 BFGS: 178 16:21:51 -46.383256 0.495289 BFGS: 179 16:21:51 -46.203933 0.481081 BFGS: 180 16:21:51 -46.026003 0.467195 BFGS: 181 16:21:51 -45.849453 0.453621 BFGS: 182 16:21:51 -45.674263 0.440355 BFGS: 183 16:21:51 -45.500418 0.427385 BFGS: 184 16:21:51 -45.326885 0.379207 BFGS: 185 16:21:51 -45.155705 0.366984 BFGS: 186 16:21:51 -44.986894 0.390179 BFGS: 187 16:21:51 -44.817170 0.343364 BFGS: 188 16:21:51 -44.650011 0.331621 BFGS: 189 16:21:51 -44.483896 0.320486 BFGS: 190 16:21:51 -44.319025 0.309601 BFGS: 191 16:21:51 -44.155383 0.298961 BFGS: 192 16:21:51 -43.992955 0.288561 BFGS: 193 16:21:51 -43.831733 0.278393 BFGS: 194 16:21:51 -43.671698 0.268453 BFGS: 195 16:21:51 -43.512839 0.258736 BFGS: 196 16:21:51 -43.356475 0.282466 BFGS: 197 16:21:51 -43.199893 0.272989 BFGS: 198 16:21:51 -43.043072 0.230860 BFGS: 199 16:21:51 -42.888781 0.221975 BFGS: 200 16:21:51 -42.735601 0.213287 BFGS: 201 16:21:51 -42.584974 0.237086 BFGS: 202 16:21:51 -42.432489 0.196482 BFGS: 203 16:21:51 -42.282814 0.188257 BFGS: 204 16:21:51 -42.133961 0.180314 BFGS: 205 16:21:51 -41.986165 0.172547 BFGS: 206 16:21:51 -41.839676 0.164951 BFGS: 207 16:21:51 -41.693951 0.157521 BFGS: 208 16:21:51 -41.549250 0.150256 BFGS: 209 16:21:51 -41.405570 0.143149 BFGS: 210 16:21:51 -41.262891 0.136198 BFGS: 211 16:21:51 -41.121205 0.129399 BFGS: 212 16:21:51 -40.980505 0.122749 BFGS: 213 16:21:51 -40.842192 0.078509 BFGS: 214 16:21:51 -40.703713 0.072320 BFGS: 215 16:21:51 -40.564721 0.103652 BFGS: 216 16:21:51 -40.429548 0.060358 BFGS: 217 16:21:51 -40.294135 0.054577 BFGS: 218 16:21:51 -40.159661 0.048926 BFGS: 219 16:21:51 -40.026122 0.043403 BFGS: 220 16:21:52 -39.893517 0.038003 BFGS: 221 16:21:52 -39.761834 0.032724 BFGS: 222 16:21:52 -39.631082 0.027563 BFGS: 223 16:21:52 -39.501259 0.022519 BFGS: 224 16:21:52 -39.372377 0.017587 BFGS: 225 16:21:52 -39.244471 0.012766 BFGS: 226 16:21:52 -39.117643 0.008053 BFGS: 227 16:21:52 -39.101364 0.007444 BFGS: 228 16:21:52 -39.099289 0.007356 BFGS: 229 16:21:52 -39.084148 0.006619 BFGS: 230 16:21:52 -39.070050 0.005744 BFGS: 231 16:21:52 -39.054526 0.010039 BFGS: 232 16:21:52 -39.053309 0.018524 BFGS: 233 16:21:52 -39.070562 0.023952 BFGS: 234 16:21:52 -39.089613 0.023669 BFGS: 235 16:21:52 -39.102991 0.020193 BFGS: 236 16:21:52 -39.111713 0.012813 BFGS: 237 16:21:52 -39.107284 0.003759 BFGS: 238 16:21:52 -39.093527 0.000875 BFGS: 239 16:21:52 -39.085793 0.000712 BFGS: 240 16:21:52 -39.084669 0.000108 BFGS: 241 16:21:52 -39.084760 0.000002 BFGS: 242 16:21:52 -39.084785 0.000001 BFGS: 243 16:21:52 -39.084785 0.000000 BFGS: 244 16:21:52 -39.084786 0.000000 BFGS: 245 16:21:52 -39.084786 0.000000 BFGS: 246 16:21:52 -39.084786 0.000000 BFGS: 247 16:21:52 -39.084784 0.000000 BFGS: 248 16:21:52 -39.084785 0.000000 BFGS: 249 16:21:52 -39.084786 0.000000 BFGS: 250 16:21:52 -39.084786 0.000000 BFGS: 251 16:21:52 -39.084786 0.000000 Minimization converged after 251 steps. Maximum force component: 5.760693693105508e-10 eV/Angstrom Maximum stress component: 5.518490478143623e-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([[9.250732213278466, 1.1436218696308433e-17, -5.094731381433976e-35], [-4.625366106639233, 8.0113691003062, -1.1910050466240853e-34], [-6.934538423490409e-36, -1.3259536669632383e-34, 32.76034654454697]]) forces = [[ 7.05421178e-24 -3.38245428e-24 -5.76069369e-10] [-4.70280785e-24 8.14550214e-24 -5.76069369e-10] [-7.05421178e-24 3.38245428e-24 5.76069369e-10] [ 4.70280785e-24 -8.14550214e-24 5.76069369e-10]] stress = [ 5.51849048e-11 5.51849048e-11 5.12897281e-12 -3.91366804e-36 -3.38933594e-36 -2.60821638e-27] energy per atom = -9.771196413675257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0