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 15:29:45 -118.064808 126.6722 BFGS: 1 15:29:45 -118.997649 120.2997 BFGS: 2 15:29:45 -116.605647 115.2595 BFGS: 3 15:29:45 -116.932813 109.7843 BFGS: 4 15:29:45 -115.788306 104.9762 BFGS: 5 15:29:45 -115.203496 95.6612 BFGS: 6 15:29:45 -116.160882 90.5510 BFGS: 7 15:29:45 -115.691672 86.6415 BFGS: 8 15:29:45 -115.040463 82.9240 BFGS: 9 15:29:45 -114.393198 79.3811 BFGS: 10 15:29:45 -113.768384 76.0036 BFGS: 11 15:29:45 -113.167883 72.7835 BFGS: 12 15:29:45 -112.589652 69.7466 BFGS: 13 15:29:45 -112.029978 69.3929 BFGS: 14 15:29:46 -111.089627 66.5463 BFGS: 15 15:29:46 -110.379560 61.6861 BFGS: 16 15:29:46 -110.155704 60.9258 BFGS: 17 15:29:46 -109.595979 58.5787 BFGS: 18 15:29:46 -109.077388 56.3652 BFGS: 19 15:29:46 -108.578990 54.6626 BFGS: 20 15:29:46 -108.039434 52.2876 BFGS: 21 15:29:46 -107.565121 52.3051 BFGS: 22 15:29:46 -106.924696 50.3246 BFGS: 23 15:29:46 -106.328261 47.2327 BFGS: 24 15:29:46 -105.859258 45.5886 BFGS: 25 15:29:46 -105.368770 43.6797 BFGS: 26 15:29:46 -104.884535 42.1870 BFGS: 27 15:29:46 -104.375717 38.5846 BFGS: 28 15:29:46 -104.002724 37.3104 BFGS: 29 15:29:46 -103.564857 36.0858 BFGS: 30 15:29:46 -103.077964 34.9076 BFGS: 31 15:29:46 -102.554074 35.2611 BFGS: 32 15:29:46 -101.911628 33.5547 BFGS: 33 15:29:46 -101.302052 32.4310 BFGS: 34 15:29:46 -100.682373 31.3515 BFGS: 35 15:29:46 -100.055256 30.3137 BFGS: 36 15:29:46 -99.422497 29.3161 BFGS: 37 15:29:46 -98.785773 28.3567 BFGS: 38 15:29:46 -98.146387 27.9051 BFGS: 39 15:29:46 -97.483360 26.4933 BFGS: 40 15:29:46 -96.849494 25.6406 BFGS: 41 15:29:46 -96.214028 24.8200 BFGS: 42 15:29:46 -95.578163 24.0301 BFGS: 43 15:29:46 -94.942856 23.2695 BFGS: 44 15:29:46 -94.308799 22.5374 BFGS: 45 15:29:46 -93.676873 21.8323 BFGS: 46 15:29:46 -93.047502 21.1534 BFGS: 47 15:29:46 -92.421293 20.4989 BFGS: 48 15:29:46 -91.798442 19.8688 BFGS: 49 15:29:46 -91.179491 19.2614 BFGS: 50 15:29:46 -90.564020 17.1124 BFGS: 51 15:29:46 -90.004662 16.5915 BFGS: 52 15:29:46 -89.436884 16.0889 BFGS: 53 15:29:46 -88.863954 15.6038 BFGS: 54 15:29:46 -88.288480 15.1357 BFGS: 55 15:29:46 -87.712408 14.6838 BFGS: 56 15:29:46 -87.137205 14.2476 BFGS: 57 15:29:46 -86.563916 13.8263 BFGS: 58 15:29:46 -85.993474 13.4196 BFGS: 59 15:29:46 -85.426549 13.0269 BFGS: 60 15:29:46 -84.863631 12.6475 BFGS: 61 15:29:46 -84.305122 12.2810 BFGS: 62 15:29:46 -83.751344 11.9269 BFGS: 63 15:29:46 -83.202509 11.5846 BFGS: 64 15:29:46 -82.658799 11.2538 BFGS: 65 15:29:46 -82.120458 11.2925 BFGS: 66 15:29:46 -81.582038 10.9644 BFGS: 67 15:29:46 -81.050171 10.6472 BFGS: 68 15:29:46 -80.524733 10.3408 BFGS: 69 15:29:46 -80.005512 10.0445 BFGS: 70 15:29:46 -79.492413 9.7580 BFGS: 71 15:29:46 -78.985196 9.4828 BFGS: 72 15:29:46 -78.483856 9.2171 BFGS: 73 15:29:46 -77.988305 8.9600 BFGS: 74 15:29:46 -77.498395 8.7113 BFGS: 75 15:29:46 -77.014096 8.4704 BFGS: 76 15:29:46 -76.535270 8.2373 BFGS: 77 15:29:46 -76.061886 8.0117 BFGS: 78 15:29:46 -75.593788 7.7932 BFGS: 79 15:29:46 -75.131019 7.5815 BFGS: 80 15:29:46 -74.673406 7.4710 BFGS: 81 15:29:46 -74.219953 7.2711 BFGS: 82 15:29:46 -73.771818 6.9851 BFGS: 83 15:29:46 -73.329595 6.7987 BFGS: 84 15:29:46 -72.892253 6.6180 BFGS: 85 15:29:46 -72.459826 6.4427 BFGS: 86 15:29:46 -72.032030 6.2729 BFGS: 87 15:29:46 -71.608933 6.1083 BFGS: 88 15:29:46 -71.190492 5.9486 BFGS: 89 15:29:46 -70.776615 5.7937 BFGS: 90 15:29:46 -70.367255 5.6434 BFGS: 91 15:29:46 -69.962426 5.4975 BFGS: 92 15:29:46 -69.561929 5.3560 BFGS: 93 15:29:46 -69.165771 5.2187 BFGS: 94 15:29:46 -68.773923 5.0853 BFGS: 95 15:29:46 -68.386249 4.9559 BFGS: 96 15:29:46 -68.002822 4.8302 BFGS: 97 15:29:46 -67.623393 4.7081 BFGS: 98 15:29:46 -67.248208 4.5893 BFGS: 99 15:29:46 -66.876813 4.4742 BFGS: 100 15:29:46 -66.509055 3.8795 BFGS: 101 15:29:46 -66.148865 4.2542 BFGS: 102 15:29:46 -65.788407 3.6821 BFGS: 103 15:29:46 -65.434069 3.5875 BFGS: 104 15:29:46 -65.082608 3.4955 BFGS: 105 15:29:46 -64.734149 3.4060 BFGS: 106 15:29:46 -64.388789 3.3189 BFGS: 107 15:29:46 -64.046462 3.1350 BFGS: 108 15:29:46 -63.707863 3.0540 BFGS: 109 15:29:46 -63.372337 2.9754 BFGS: 110 15:29:46 -63.040028 2.8990 BFGS: 111 15:29:46 -62.710848 2.8246 BFGS: 112 15:29:46 -62.384885 2.7522 BFGS: 113 15:29:46 -62.062090 2.6818 BFGS: 114 15:29:46 -61.742433 2.6132 BFGS: 115 15:29:46 -61.425937 2.5465 BFGS: 116 15:29:46 -61.112602 2.6668 BFGS: 117 15:29:46 -60.801299 2.4182 BFGS: 118 15:29:46 -60.493614 2.3566 BFGS: 119 15:29:46 -60.188913 2.2966 BFGS: 120 15:29:46 -59.887175 2.2382 BFGS: 121 15:29:46 -59.588395 2.1813 BFGS: 122 15:29:46 -59.292512 2.2323 BFGS: 123 15:29:46 -58.999059 2.1742 BFGS: 124 15:29:46 -58.708454 2.1177 BFGS: 125 15:29:46 -58.420686 2.0626 BFGS: 126 15:29:46 -58.135694 2.0090 BFGS: 127 15:29:46 -57.853459 1.9569 BFGS: 128 15:29:46 -57.573942 1.9061 BFGS: 129 15:29:46 -57.297111 1.8566 BFGS: 130 15:29:46 -57.022934 1.8084 BFGS: 131 15:29:46 -56.751364 1.7615 BFGS: 132 15:29:46 -56.482381 1.7158 BFGS: 133 15:29:46 -56.216103 1.6712 BFGS: 134 15:29:46 -55.952132 1.6279 BFGS: 135 15:29:46 -55.690648 1.5857 BFGS: 136 15:29:46 -55.431612 1.5445 BFGS: 137 15:29:46 -55.174979 1.5045 BFGS: 138 15:29:46 -54.920736 1.4654 BFGS: 139 15:29:46 -54.668826 1.4274 BFGS: 140 15:29:46 -54.419333 1.3902 BFGS: 141 15:29:46 -54.172021 1.3540 BFGS: 142 15:29:46 -53.926969 1.3188 BFGS: 143 15:29:46 -53.684128 1.2845 BFGS: 144 15:29:46 -53.443492 1.2510 BFGS: 145 15:29:46 -53.205009 1.2183 BFGS: 146 15:29:46 -52.968666 1.1865 BFGS: 147 15:29:46 -52.734537 1.1554 BFGS: 148 15:29:46 -52.502366 1.1251 BFGS: 149 15:29:46 -52.272256 1.0956 BFGS: 150 15:29:46 -52.044171 1.0668 BFGS: 151 15:29:46 -51.818074 1.0387 BFGS: 152 15:29:46 -51.593954 1.0114 BFGS: 153 15:29:46 -51.371783 0.9846 BFGS: 154 15:29:46 -51.151529 0.9589 BFGS: 155 15:29:46 -50.933176 0.9338 BFGS: 156 15:29:46 -50.716824 0.9091 BFGS: 157 15:29:46 -50.502172 0.8852 BFGS: 158 15:29:46 -50.289342 0.8619 BFGS: 159 15:29:46 -50.078314 0.8391 BFGS: 160 15:29:46 -49.869067 0.8169 BFGS: 161 15:29:46 -49.661577 0.7952 BFGS: 162 15:29:46 -49.455818 0.7740 BFGS: 163 15:29:46 -49.251775 0.7534 BFGS: 164 15:29:46 -49.049426 0.7332 BFGS: 165 15:29:46 -48.848746 0.7135 BFGS: 166 15:29:46 -48.649717 0.6943 BFGS: 167 15:29:46 -48.452317 0.6755 BFGS: 168 15:29:46 -48.256692 0.6571 BFGS: 169 15:29:46 -48.062485 0.6392 BFGS: 170 15:29:46 -47.869853 0.6217 BFGS: 171 15:29:46 -47.678766 0.6046 BFGS: 172 15:29:46 -47.489216 0.5879 BFGS: 173 15:29:46 -47.301183 0.5715 BFGS: 174 15:29:46 -47.114638 0.5556 BFGS: 175 15:29:46 -46.929769 0.5399 BFGS: 176 15:29:46 -46.746156 0.5247 BFGS: 177 15:29:46 -46.563994 0.5098 BFGS: 178 15:29:46 -46.383256 0.4953 BFGS: 179 15:29:46 -46.203933 0.4811 BFGS: 180 15:29:46 -46.026003 0.4672 BFGS: 181 15:29:47 -45.849453 0.4536 BFGS: 182 15:29:47 -45.674263 0.4404 BFGS: 183 15:29:47 -45.500418 0.4274 BFGS: 184 15:29:47 -45.326885 0.3792 BFGS: 185 15:29:47 -45.155705 0.3670 BFGS: 186 15:29:47 -44.986894 0.3902 BFGS: 187 15:29:47 -44.817170 0.3434 BFGS: 188 15:29:47 -44.650011 0.3316 BFGS: 189 15:29:47 -44.483896 0.3205 BFGS: 190 15:29:47 -44.319025 0.3096 BFGS: 191 15:29:47 -44.155383 0.2990 BFGS: 192 15:29:47 -43.992955 0.2886 BFGS: 193 15:29:47 -43.831733 0.2784 BFGS: 194 15:29:47 -43.671698 0.2685 BFGS: 195 15:29:47 -43.512839 0.2587 BFGS: 196 15:29:47 -43.356475 0.2825 BFGS: 197 15:29:47 -43.199893 0.2730 BFGS: 198 15:29:47 -43.043072 0.2309 BFGS: 199 15:29:47 -42.888781 0.2220 BFGS: 200 15:29:47 -42.735601 0.2133 BFGS: 201 15:29:47 -42.584974 0.2371 BFGS: 202 15:29:47 -42.432489 0.1965 BFGS: 203 15:29:47 -42.282814 0.1883 BFGS: 204 15:29:47 -42.133961 0.1803 BFGS: 205 15:29:47 -41.986165 0.1725 BFGS: 206 15:29:47 -41.839676 0.1650 BFGS: 207 15:29:47 -41.693951 0.1575 BFGS: 208 15:29:47 -41.549250 0.1503 BFGS: 209 15:29:47 -41.405570 0.1431 BFGS: 210 15:29:47 -41.262891 0.1362 BFGS: 211 15:29:47 -41.121205 0.1294 BFGS: 212 15:29:47 -40.980505 0.1227 BFGS: 213 15:29:47 -40.842192 0.0785 BFGS: 214 15:29:47 -40.703713 0.0723 BFGS: 215 15:29:47 -40.564721 0.1037 BFGS: 216 15:29:47 -40.429548 0.0604 BFGS: 217 15:29:47 -40.294135 0.0546 BFGS: 218 15:29:47 -40.159661 0.0489 BFGS: 219 15:29:47 -40.026122 0.0434 BFGS: 220 15:29:47 -39.893517 0.0380 BFGS: 221 15:29:47 -39.761834 0.0327 BFGS: 222 15:29:47 -39.631082 0.0276 BFGS: 223 15:29:47 -39.501259 0.0225 BFGS: 224 15:29:47 -39.372377 0.0176 BFGS: 225 15:29:47 -39.244471 0.0128 BFGS: 226 15:29:47 -39.117643 0.0081 BFGS: 227 15:29:47 -39.101364 0.0074 BFGS: 228 15:29:47 -39.099289 0.0074 BFGS: 229 15:29:47 -39.084148 0.0066 BFGS: 230 15:29:47 -39.070050 0.0057 BFGS: 231 15:29:47 -39.054526 0.0100 BFGS: 232 15:29:47 -39.053309 0.0185 BFGS: 233 15:29:47 -39.070562 0.0240 BFGS: 234 15:29:47 -39.089613 0.0237 BFGS: 235 15:29:47 -39.102991 0.0202 BFGS: 236 15:29:47 -39.111713 0.0128 BFGS: 237 15:29:47 -39.107284 0.0038 BFGS: 238 15:29:47 -39.093527 0.0009 BFGS: 239 15:29:47 -39.085793 0.0007 BFGS: 240 15:29:47 -39.084669 0.0001 BFGS: 241 15:29:47 -39.084760 0.0000 BFGS: 242 15:29:47 -39.084785 0.0000 BFGS: 243 15:29:47 -39.084785 0.0000 BFGS: 244 15:29:47 -39.084786 0.0000 BFGS: 245 15:29:47 -39.084786 0.0000 BFGS: 246 15:29:47 -39.084786 0.0000 BFGS: 247 15:29:47 -39.084784 0.0000 BFGS: 248 15:29:47 -39.084785 0.0000 BFGS: 249 15:29:47 -39.084786 0.0000 BFGS: 250 15:29:47 -39.084786 0.0000 BFGS: 251 15:29:47 -39.084786 0.0000 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