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_SayleCatlowMaphanga_2005_MnO__SM_757974494010_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 14:36:19 73.242562 233.447316 BFGS: 1 14:36:19 31.560008 152.531433 BFGS: 2 14:36:19 24.169272 138.564982 BFGS: 3 14:36:19 17.514930 125.617835 BFGS: 4 14:36:19 13.215958 117.064747 BFGS: 5 14:36:19 8.851425 108.062065 BFGS: 6 14:36:19 5.188514 100.315624 BFGS: 7 14:36:19 2.039353 93.485797 BFGS: 8 14:36:19 -0.707702 87.375180 BFGS: 9 14:36:19 -3.126162 81.855277 BFGS: 10 14:36:19 -5.271062 76.835243 BFGS: 11 14:36:19 -7.199986 72.208488 BFGS: 12 14:36:19 -8.921771 67.968870 BFGS: 13 14:36:19 -10.463597 64.068960 BFGS: 14 14:36:19 -11.848733 60.470289 BFGS: 15 14:36:19 -13.095982 57.140250 BFGS: 16 14:36:19 -14.220767 54.051493 BFGS: 17 14:36:19 -15.236535 51.180598 BFGS: 18 14:36:19 -16.154923 48.506990 BFGS: 19 14:36:19 -16.986261 46.012849 BFGS: 20 14:36:19 -17.738796 43.682307 BFGS: 21 14:36:19 -18.420800 41.501516 BFGS: 22 14:36:19 -19.038716 39.457941 BFGS: 23 14:36:19 -19.598311 37.540451 BFGS: 24 14:36:19 -20.105715 35.739185 BFGS: 25 14:36:19 -20.565095 34.045077 BFGS: 26 14:36:19 -20.980711 32.450097 BFGS: 27 14:36:19 -21.356822 30.946922 BFGS: 28 14:36:19 -21.696225 29.528889 BFGS: 29 14:36:19 -22.001991 28.190018 BFGS: 30 14:36:19 -22.277448 26.925089 BFGS: 31 14:36:19 -22.638495 25.482705 BFGS: 32 14:36:19 -22.954327 24.146475 BFGS: 33 14:36:19 -23.230430 22.904751 BFGS: 34 14:36:19 -23.471389 21.747812 BFGS: 35 14:36:19 -23.681096 20.667422 BFGS: 36 14:36:19 -23.862842 19.656525 BFGS: 37 14:36:19 -24.019501 18.709017 BFGS: 38 14:36:19 -24.153217 17.819565 BFGS: 39 14:36:19 -24.266162 16.983537 BFGS: 40 14:36:19 -24.360916 16.196703 BFGS: 41 14:36:19 -24.439155 15.455420 BFGS: 42 14:36:19 -24.501423 14.756307 BFGS: 43 14:36:19 -24.550358 14.096424 BFGS: 44 14:36:19 -24.586511 13.473016 BFGS: 45 14:36:19 -24.610986 12.883628 BFGS: 46 14:36:19 -24.624752 12.326027 BFGS: 47 14:36:19 -24.628691 11.798170 BFGS: 48 14:36:19 -24.622994 11.298180 BFGS: 49 14:36:19 -24.609423 10.824293 BFGS: 50 14:36:20 -24.579817 10.391148 BFGS: 51 14:36:20 -24.544112 9.979056 BFGS: 52 14:36:20 -24.503206 9.586815 BFGS: 53 14:36:20 -24.457208 9.213407 BFGS: 54 14:36:20 -24.406509 8.857847 BFGS: 55 14:36:20 -24.351475 8.519212 BFGS: 56 14:36:20 -24.292425 8.196628 BFGS: 57 14:36:20 -24.229628 7.889297 BFGS: 58 14:36:20 -24.171211 7.582949 BFGS: 59 14:36:20 -24.109009 7.291657 BFGS: 60 14:36:20 -24.043364 7.014600 BFGS: 61 14:36:20 -23.970164 6.758375 BFGS: 62 14:36:20 -23.894427 6.514172 BFGS: 63 14:36:20 -23.816383 6.281382 BFGS: 64 14:36:20 -23.734598 6.061610 BFGS: 65 14:36:20 -23.652572 5.849900 BFGS: 66 14:36:20 -23.568800 5.647995 BFGS: 67 14:36:20 -23.483454 5.455408 BFGS: 68 14:36:20 -23.396535 5.271696 BFGS: 69 14:36:20 -23.308490 5.096393 BFGS: 70 14:36:20 -23.219309 4.929099 BFGS: 71 14:36:20 -23.129110 4.769419 BFGS: 72 14:36:20 -23.038028 4.616977 BFGS: 73 14:36:20 -22.946165 4.471418 BFGS: 74 14:36:20 -22.853621 4.332397 BFGS: 75 14:36:20 -22.759141 4.201193 BFGS: 76 14:36:20 -22.665541 4.074253 BFGS: 77 14:36:20 -22.571596 3.952945 BFGS: 78 14:36:20 -22.477326 3.836986 BFGS: 79 14:36:20 -22.382820 3.726109 BFGS: 80 14:36:20 -22.287870 3.620063 BFGS: 81 14:36:20 -22.192541 3.518609 BFGS: 82 14:36:20 -22.097728 3.421517 BFGS: 83 14:36:20 -22.002934 3.328567 BFGS: 84 14:36:20 -21.908210 3.239555 BFGS: 85 14:36:20 -21.813605 3.154280 BFGS: 86 14:36:20 -21.719168 3.072550 BFGS: 87 14:36:20 -21.624045 2.995345 BFGS: 88 14:36:20 -21.530089 2.920146 BFGS: 89 14:36:20 -21.436400 2.847986 BFGS: 90 14:36:20 -21.342331 2.779640 BFGS: 91 14:36:20 -21.249254 2.713137 BFGS: 92 14:36:20 -21.155898 2.650075 BFGS: 93 14:36:20 -21.063636 2.588562 BFGS: 94 14:36:20 -20.971629 2.529386 BFGS: 95 14:36:20 -20.879588 2.473143 BFGS: 96 14:36:20 -20.788033 2.419028 BFGS: 97 14:36:20 -20.697385 2.366015 BFGS: 98 14:36:20 -20.607474 2.314929 BFGS: 99 14:36:20 -20.518067 2.265655 BFGS: 100 14:36:20 -20.429179 2.218098 BFGS: 101 14:36:20 -20.340813 2.172169 BFGS: 102 14:36:20 -20.252997 2.127778 BFGS: 103 14:36:20 -20.165727 2.084843 BFGS: 104 14:36:20 -20.078968 2.043273 BFGS: 105 14:36:20 -19.992216 2.003356 BFGS: 106 14:36:20 -19.906865 1.963897 BFGS: 107 14:36:20 -19.822083 1.925632 BFGS: 108 14:36:20 -19.737875 1.888497 BFGS: 109 14:36:20 -19.654250 1.852431 BFGS: 110 14:36:20 -19.571205 1.817376 BFGS: 111 14:36:20 -19.488747 1.783279 BFGS: 112 14:36:20 -19.406652 1.750116 BFGS: 113 14:36:20 -19.325148 1.717776 BFGS: 114 14:36:20 -19.244453 1.686250 BFGS: 115 14:36:20 -19.164346 1.655495 BFGS: 116 14:36:20 -19.084827 1.625470 BFGS: 117 14:36:20 -19.005894 1.596139 BFGS: 118 14:36:20 -18.927544 1.567464 BFGS: 119 14:36:20 -18.849772 1.539413 BFGS: 120 14:36:20 -18.772582 1.511954 BFGS: 121 14:36:20 -18.695965 1.485057 BFGS: 122 14:36:20 -18.619854 1.458382 BFGS: 123 14:36:20 -18.545905 1.430527 BFGS: 124 14:36:20 -18.472476 1.403188 BFGS: 125 14:36:20 -18.399571 1.376338 BFGS: 126 14:36:20 -18.327178 1.349954 BFGS: 127 14:36:20 -18.255299 1.324013 BFGS: 128 14:36:20 -18.183924 1.298494 BFGS: 129 14:36:20 -18.113061 1.273381 BFGS: 130 14:36:20 -18.042526 1.248673 BFGS: 131 14:36:20 -17.972479 1.224338 BFGS: 132 14:36:20 -17.902918 1.200358 BFGS: 133 14:36:20 -17.833833 1.176720 BFGS: 134 14:36:20 -17.765221 1.153407 BFGS: 135 14:36:20 -17.697074 1.130405 BFGS: 136 14:36:20 -17.629387 1.107704 BFGS: 137 14:36:20 -17.562156 1.085289 BFGS: 138 14:36:20 -17.495372 1.063150 BFGS: 139 14:36:20 -17.429030 1.041275 BFGS: 140 14:36:20 -17.363122 1.019653 BFGS: 141 14:36:20 -17.297645 0.998275 BFGS: 142 14:36:20 -17.232580 0.977135 BFGS: 143 14:36:20 -17.167942 0.956217 BFGS: 144 14:36:20 -17.103713 0.935517 BFGS: 145 14:36:20 -17.039887 0.915023 BFGS: 146 14:36:20 -16.976458 0.894729 BFGS: 147 14:36:20 -16.913421 0.874627 BFGS: 148 14:36:20 -16.850767 0.854709 BFGS: 149 14:36:20 -16.788491 0.834966 BFGS: 150 14:36:20 -16.726583 0.815390 BFGS: 151 14:36:20 -16.665039 0.795972 BFGS: 152 14:36:20 -16.603852 0.776705 BFGS: 153 14:36:20 -16.543015 0.757579 BFGS: 154 14:36:20 -16.482521 0.738585 BFGS: 155 14:36:20 -16.422362 0.719712 BFGS: 156 14:36:20 -16.362528 0.700949 BFGS: 157 14:36:20 -16.303013 0.682284 BFGS: 158 14:36:20 -16.243810 0.663703 BFGS: 159 14:36:20 -16.184907 0.645190 BFGS: 160 14:36:20 -16.126295 0.626726 BFGS: 161 14:36:20 -16.067964 0.608288 BFGS: 162 14:36:20 -16.009900 0.589848 BFGS: 163 14:36:20 -15.952089 0.571371 BFGS: 164 14:36:20 -15.894512 0.552814 BFGS: 165 14:36:20 -15.837151 0.534115 BFGS: 166 14:36:20 -15.779976 0.515192 BFGS: 167 14:36:20 -15.722948 0.495929 BFGS: 168 14:36:20 -15.666014 0.476158 BFGS: 169 14:36:20 -15.609017 0.455639 BFGS: 170 14:36:20 -15.557038 0.432550 BFGS: 171 14:36:20 -15.499209 0.407736 BFGS: 172 14:36:20 -15.446468 0.378012 BFGS: 173 14:36:20 -15.402195 0.348244 BFGS: 174 14:36:20 -15.366847 0.318331 BFGS: 175 14:36:20 -15.332540 0.288818 BFGS: 176 14:36:20 -15.307716 0.259045 BFGS: 177 14:36:20 -15.300250 0.228333 BFGS: 178 14:36:20 -15.294292 0.197828 BFGS: 179 14:36:20 -15.304592 0.170839 BFGS: 180 14:36:20 -15.324220 0.161166 BFGS: 181 14:36:20 -15.353598 0.151929 BFGS: 182 14:36:20 -15.388483 0.144182 BFGS: 183 14:36:20 -15.425357 0.138056 BFGS: 184 14:36:20 -15.463911 0.135298 BFGS: 185 14:36:20 -15.503781 0.133384 BFGS: 186 14:36:20 -15.543590 0.129249 BFGS: 187 14:36:20 -15.584597 0.125884 BFGS: 188 14:36:20 -15.626648 0.123904 BFGS: 189 14:36:20 -15.669632 0.121943 BFGS: 190 14:36:20 -15.713459 0.119989 BFGS: 191 14:36:20 -15.758059 0.118032 BFGS: 192 14:36:20 -15.803374 0.116065 BFGS: 193 14:36:20 -15.849358 0.114081 BFGS: 194 14:36:20 -15.895969 0.114972 BFGS: 195 14:36:20 -15.943174 0.124352 BFGS: 196 14:36:20 -15.990940 0.133242 BFGS: 197 14:36:20 -16.039242 0.141688 BFGS: 198 14:36:20 -16.088055 0.149734 BFGS: 199 14:36:20 -16.137355 0.157418 BFGS: 200 14:36:20 -16.187123 0.164769 BFGS: 201 14:36:20 -16.237338 0.171820 BFGS: 202 14:36:20 -16.287983 0.178592 BFGS: 203 14:36:20 -16.339040 0.185110 BFGS: 204 14:36:20 -16.390494 0.191393 BFGS: 205 14:36:20 -16.442327 0.197459 BFGS: 206 14:36:20 -16.494525 0.203324 BFGS: 207 14:36:20 -16.547073 0.209002 BFGS: 208 14:36:20 -16.599955 0.214506 BFGS: 209 14:36:20 -16.653164 0.219848 BFGS: 210 14:36:20 -16.706671 0.225036 BFGS: 211 14:36:21 -16.760468 0.230080 BFGS: 212 14:36:21 -16.814540 0.234987 BFGS: 213 14:36:21 -16.868872 0.239764 BFGS: 214 14:36:21 -16.923447 0.244417 BFGS: 215 14:36:21 -16.978247 0.248951 BFGS: 216 14:36:21 -17.033256 0.253369 BFGS: 217 14:36:21 -17.088454 0.257673 BFGS: 218 14:36:21 -17.143820 0.261867 BFGS: 219 14:36:21 -17.199331 0.265949 BFGS: 220 14:36:21 -17.254962 0.269921 BFGS: 221 14:36:21 -17.310686 0.273781 BFGS: 222 14:36:21 -17.366469 0.277527 BFGS: 223 14:36:21 -17.422276 0.281155 BFGS: 224 14:36:21 -17.478065 0.284658 BFGS: 225 14:36:21 -17.533786 0.288030 BFGS: 226 14:36:21 -17.589377 0.291259 BFGS: 227 14:36:21 -17.644767 0.294334 BFGS: 228 14:36:21 -17.699861 0.297233 BFGS: 229 14:36:21 -17.754544 0.299933 BFGS: 230 14:36:21 -17.808651 0.302399 BFGS: 231 14:36:21 -17.861965 0.304582 BFGS: 232 14:36:21 -17.914171 0.306406 BFGS: 233 14:36:21 -17.964788 0.307754 BFGS: 234 14:36:21 -18.013073 0.308430 BFGS: 235 14:36:21 -18.057825 0.308103 BFGS: 236 14:36:21 -18.097089 0.306185 BFGS: 237 14:36:21 -18.122263 0.302470 BFGS: 238 14:36:21 -18.132020 0.297348 BFGS: 239 14:36:21 -18.129335 0.291029 BFGS: 240 14:36:21 -18.116590 0.283674 BFGS: 241 14:36:21 -18.094794 0.275471 BFGS: 242 14:36:21 -18.084324 0.261080 BFGS: 243 14:36:21 -18.067090 0.244521 BFGS: 244 14:36:21 -18.043159 0.225980 BFGS: 245 14:36:21 -18.012542 0.205632 BFGS: 246 14:36:21 -17.976102 0.183572 BFGS: 247 14:36:21 -17.901944 0.154544 BFGS: 248 14:36:21 -17.836982 0.119957 BFGS: 249 14:36:21 -17.757706 0.084828 BFGS: 250 14:36:21 -17.671250 0.052349 BFGS: 251 14:36:21 -17.589831 0.026348 BFGS: 252 14:36:21 -17.513186 0.031799 BFGS: 253 14:36:21 -17.430858 0.014987 BFGS: 254 14:36:21 -17.400986 0.016483 BFGS: 255 14:36:21 -17.334793 0.022427 BFGS: 256 14:36:21 -17.252516 0.026122 BFGS: 257 14:36:21 -17.259647 0.021461 BFGS: 258 14:36:21 -17.288240 0.019602 BFGS: 259 14:36:21 -17.264289 0.009707 BFGS: 260 14:36:21 -17.265632 0.005508 BFGS: 261 14:36:21 -17.268860 0.002073 BFGS: 262 14:36:21 -17.269234 0.001689 BFGS: 263 14:36:21 -17.270169 0.016538 BFGS: 264 14:36:21 -17.268642 0.021099 BFGS: 265 14:36:21 -17.269103 0.001517 BFGS: 266 14:36:21 -17.269113 0.000266 BFGS: 267 14:36:21 -17.269110 0.000262 BFGS: 268 14:36:21 -17.269098 0.000267 BFGS: 269 14:36:21 -17.269085 0.000274 BFGS: 270 14:36:21 -17.270164 0.016569 BFGS: 271 14:36:21 -17.268981 0.000264 BFGS: 272 14:36:21 -17.268982 0.000260 BFGS: 273 14:36:21 -17.270118 0.016527 BFGS: 274 14:36:21 -17.270110 0.016537 BFGS: 275 14:36:21 -17.269317 0.017228 BFGS: 276 14:36:21 -17.267608 0.001265 BFGS: 277 14:36:21 -17.267887 0.000874 BFGS: 278 14:36:21 -17.268338 0.000229 BFGS: 279 14:36:21 -17.268333 0.000228 BFGS: 280 14:36:21 -17.267388 0.000526 BFGS: 281 14:36:21 -17.266351 0.000699 BFGS: 282 14:36:21 -17.264620 0.000562 BFGS: 283 14:36:21 -17.263931 0.000214 BFGS: 284 14:36:21 -17.263928 0.000027 BFGS: 285 14:36:21 -17.265119 0.016272 BFGS: 286 14:36:21 -17.263928 0.000035 BFGS: 287 14:36:21 -17.263927 0.000047 BFGS: 288 14:36:21 -17.263928 0.000003 BFGS: 289 14:36:21 -17.263928 0.000003 BFGS: 290 14:36:21 -17.263928 0.000003 BFGS: 291 14:36:21 -17.263928 0.000003 BFGS: 292 14:36:21 -17.263928 0.000003 BFGS: 293 14:36:21 -17.263928 0.000003 BFGS: 294 14:36:21 -17.263928 0.000003 BFGS: 295 14:36:21 -17.263928 0.000003 BFGS: 296 14:36:21 -17.265066 0.016269 BFGS: 297 14:36:21 -17.265013 0.016266 BFGS: 298 14:36:21 -17.179983 0.014441 BFGS: 299 14:36:21 -17.198336 0.004240 BFGS: 300 14:36:21 -17.238337 0.007661 BFGS: 301 14:36:21 -17.252616 0.006045 BFGS: 302 14:36:21 -17.264425 0.001073 BFGS: 303 14:36:21 -17.264193 0.000118 BFGS: 304 14:36:21 -17.263997 0.000002 BFGS: 305 14:36:21 -17.263989 0.000000 Minimization converged after 305 steps. Maximum force component: 1.544989683300994e-09 eV/Angstrom Maximum stress component: 7.337096078865254e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.62322535] [0.66666666 0.33333334 0.12322535] [0.66666666 0.33333334 0.37677465] [0.33333333 0.66666667 0.87677465]] cellpar = Cell([[6.340361729806025, -6.1786963557183476e-18, 7.132729527901546e-35], [-3.1701808649030125, 5.490914327194674, -4.803808776777187e-34], [6.778131179601388e-35, 4.3728523111150476e-33, 22.436199807421296]]) forces = [[ 6.28262286e-25 -1.08818220e-24 -1.54498968e-09] [-1.99404986e-24 -2.60217483e-24 -1.54498968e-09] [-6.28262286e-25 1.08818220e-24 1.54498968e-09] [ 1.99404986e-24 2.60217483e-24 1.54498968e-09]] stress = [-6.97416508e-11 -6.97416508e-11 -7.33709608e-11 7.81657550e-37 1.35387058e-36 -2.57036327e-25] energy per atom = -4.315997165818654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0