element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:19 -242.466684 82.937386 BFGS: 1 15:35:19 -249.449089 80.606460 BFGS: 2 15:35:19 -250.745869 79.026292 BFGS: 3 15:35:19 -251.065119 77.594068 BFGS: 4 15:35:19 -251.078640 76.246062 BFGS: 5 15:35:19 -251.000145 74.946666 BFGS: 6 15:35:19 -250.913032 73.680163 BFGS: 7 15:35:19 -250.857934 74.576378 BFGS: 8 15:35:19 -250.948867 71.199664 BFGS: 9 15:35:19 -252.521484 68.800560 BFGS: 10 15:35:19 -254.075292 67.492710 BFGS: 11 15:35:19 -255.051945 66.287647 BFGS: 12 15:35:19 -255.777699 65.151010 BFGS: 13 15:35:19 -256.392703 64.070594 BFGS: 14 15:35:19 -256.957202 63.042902 BFGS: 15 15:35:19 -257.492003 62.068195 BFGS: 16 15:35:19 -257.998273 61.147895 BFGS: 17 15:35:19 -258.468507 60.873083 BFGS: 18 15:35:19 -258.438374 59.495658 BFGS: 19 15:35:19 -258.928615 58.730518 BFGS: 20 15:35:19 -259.224545 58.030534 BFGS: 21 15:35:19 -259.405483 57.383780 BFGS: 22 15:35:19 -259.509407 56.783313 BFGS: 23 15:35:19 -259.556752 56.223906 BFGS: 24 15:35:19 -259.560356 55.701139 BFGS: 25 15:35:19 -259.529029 55.211145 BFGS: 26 15:35:19 -259.469353 54.750541 BFGS: 27 15:35:19 -259.386496 54.316158 BFGS: 28 15:35:19 -259.284924 53.905134 BFGS: 29 15:35:19 -259.168415 53.514842 BFGS: 30 15:35:19 -259.040501 53.851736 BFGS: 31 15:35:19 -258.468851 52.742865 BFGS: 32 15:35:19 -258.643241 52.378138 BFGS: 33 15:35:19 -258.634970 52.030331 BFGS: 34 15:35:19 -258.543356 51.695636 BFGS: 35 15:35:19 -258.412631 51.371679 BFGS: 36 15:35:19 -258.263903 51.056817 BFGS: 37 15:35:19 -258.107420 50.749678 BFGS: 38 15:35:19 -257.948456 50.449238 BFGS: 39 15:35:19 -257.789424 50.154482 BFGS: 40 15:35:19 -257.631558 49.864650 BFGS: 41 15:35:19 -257.475749 49.578815 BFGS: 42 15:35:19 -257.322204 49.296639 BFGS: 43 15:35:19 -257.170964 49.017322 BFGS: 44 15:35:19 -257.022202 48.740448 BFGS: 45 15:35:19 -256.875799 48.465494 BFGS: 46 15:35:19 -256.731708 48.192062 BFGS: 47 15:35:19 -256.589953 47.919780 BFGS: 48 15:35:19 -256.450213 47.648351 BFGS: 49 15:35:19 -256.312513 47.377468 BFGS: 50 15:35:19 -256.176676 47.106875 BFGS: 51 15:35:19 -256.042505 46.836347 BFGS: 52 15:35:19 -255.909924 46.565634 BFGS: 53 15:35:19 -255.778804 46.294680 BFGS: 54 15:35:19 -255.648889 46.023293 BFGS: 55 15:35:19 -255.520070 45.751330 BFGS: 56 15:35:20 -255.392181 45.478691 BFGS: 57 15:35:20 -255.265063 45.205210 BFGS: 58 15:35:20 -255.138638 44.714807 BFGS: 59 15:35:20 -255.143698 44.444999 BFGS: 60 15:35:20 -255.095722 44.173014 BFGS: 61 15:35:20 -255.020349 44.122982 BFGS: 62 15:35:20 -254.808148 43.615757 BFGS: 63 15:35:20 -254.755453 43.339169 BFGS: 64 15:35:20 -254.677783 43.292490 BFGS: 65 15:35:20 -254.471163 42.774786 BFGS: 66 15:35:20 -254.410150 42.494533 BFGS: 67 15:35:20 -254.327777 42.213115 BFGS: 68 15:35:20 -254.232164 41.930540 BFGS: 69 15:35:20 -254.128035 41.646773 BFGS: 70 15:35:20 -254.017858 41.361912 BFGS: 71 15:35:20 -253.903145 41.075975 BFGS: 72 15:35:20 -253.784707 40.789168 BFGS: 73 15:35:20 -253.663034 40.501448 BFGS: 74 15:35:20 -253.538493 40.213143 BFGS: 75 15:35:20 -253.411059 39.924241 BFGS: 76 15:35:20 -253.280976 39.634773 BFGS: 77 15:35:20 -253.148181 39.344866 BFGS: 78 15:35:20 -253.012682 39.054694 BFGS: 79 15:35:20 -252.874455 38.220104 BFGS: 80 15:35:20 -252.969115 37.944207 BFGS: 81 15:35:20 -252.987228 37.667402 BFGS: 82 15:35:20 -252.956944 37.389343 BFGS: 83 15:35:20 -252.894697 37.494996 BFGS: 84 15:35:20 -252.876878 36.836476 BFGS: 85 15:35:20 -252.926525 36.564357 BFGS: 86 15:35:20 -253.031919 36.297622 BFGS: 87 15:35:20 -253.191518 36.037078 BFGS: 88 15:35:20 -253.403550 35.783207 BFGS: 89 15:35:20 -253.665277 35.536494 BFGS: 90 15:35:20 -253.974133 35.297151 BFGS: 91 15:35:20 -254.326500 35.065374 BFGS: 92 15:35:20 -254.719014 35.253838 BFGS: 93 15:35:20 -255.186054 34.631279 BFGS: 94 15:35:20 -255.661608 34.425431 BFGS: 95 15:35:20 -256.171552 34.228045 BFGS: 96 15:35:20 -256.709843 34.038833 BFGS: 97 15:35:20 -257.270522 33.857484 BFGS: 98 15:35:20 -257.847620 33.683452 BFGS: 99 15:35:20 -258.435333 33.516146 BFGS: 100 15:35:20 -259.028435 33.354943 BFGS: 101 15:35:20 -259.621929 33.199248 BFGS: 102 15:35:20 -260.211443 33.048403 BFGS: 103 15:35:20 -260.793136 32.901797 BFGS: 104 15:35:20 -261.363636 32.758874 BFGS: 105 15:35:20 -261.920196 32.619088 BFGS: 106 15:35:20 -262.460668 32.481926 BFGS: 107 15:35:20 -262.983057 32.347016 BFGS: 108 15:35:20 -263.485971 32.213961 BFGS: 109 15:35:20 -263.968658 32.082412 BFGS: 110 15:35:20 -264.430267 31.952012 BFGS: 111 15:35:20 -264.870180 31.822725 BFGS: 112 15:35:20 -265.288428 31.694254 BFGS: 113 15:35:20 -265.685109 32.096801 BFGS: 114 15:35:20 -265.444371 31.318025 BFGS: 115 15:35:20 -265.389209 31.098663 BFGS: 116 15:35:20 -265.220325 30.860291 BFGS: 117 15:35:20 -264.985141 30.610771 BFGS: 118 15:35:20 -264.708276 30.354227 BFGS: 119 15:35:20 -264.402490 30.093473 BFGS: 120 15:35:20 -264.076113 30.371389 BFGS: 121 15:35:20 -263.534163 29.522250 BFGS: 122 15:35:20 -263.271028 29.263785 BFGS: 123 15:35:20 -262.935614 29.536665 BFGS: 124 15:35:20 -262.365028 28.682633 BFGS: 125 15:35:20 -262.089213 28.423577 BFGS: 126 15:35:20 -261.722598 28.152602 BFGS: 127 15:35:20 -261.312511 27.877451 BFGS: 128 15:35:20 -260.880705 27.601588 BFGS: 129 15:35:20 -260.437342 27.326794 BFGS: 130 15:35:20 -259.987225 27.053828 BFGS: 131 15:35:20 -259.532721 26.783096 BFGS: 132 15:35:20 -259.075235 26.514698 BFGS: 133 15:35:20 -258.615278 26.248940 BFGS: 134 15:35:20 -258.153359 25.985856 BFGS: 135 15:35:20 -257.689786 25.725383 BFGS: 136 15:35:20 -257.224758 25.467674 BFGS: 137 15:35:20 -256.758647 25.212674 BFGS: 138 15:35:20 -256.291564 24.960339 BFGS: 139 15:35:20 -255.823578 24.710780 BFGS: 140 15:35:20 -255.354879 24.463901 BFGS: 141 15:35:20 -254.885544 24.219725 BFGS: 142 15:35:20 -254.415627 23.978229 BFGS: 143 15:35:20 -253.945500 24.090333 BFGS: 144 15:35:20 -253.352783 23.481511 BFGS: 145 15:35:20 -252.958989 23.258074 BFGS: 146 15:35:20 -252.522031 23.030840 BFGS: 147 15:35:20 -252.064171 22.803138 BFGS: 148 15:35:20 -251.596432 22.576538 BFGS: 149 15:35:20 -251.124065 22.351633 BFGS: 150 15:35:20 -250.649372 22.128994 BFGS: 151 15:35:20 -250.173624 21.908805 BFGS: 152 15:35:20 -249.697500 21.690976 BFGS: 153 15:35:20 -249.221281 21.475618 BFGS: 154 15:35:20 -248.745228 21.262676 BFGS: 155 15:35:20 -248.269478 21.052079 BFGS: 156 15:35:20 -247.794129 20.843941 BFGS: 157 15:35:20 -247.319150 20.638034 BFGS: 158 15:35:20 -246.844667 20.434635 BFGS: 159 15:35:20 -246.370595 20.233555 BFGS: 160 15:35:20 -245.897151 20.034746 BFGS: 161 15:35:20 -245.424248 19.838226 BFGS: 162 15:35:20 -244.951937 19.643946 BFGS: 163 15:35:20 -244.480297 19.451883 BFGS: 164 15:35:21 -244.009408 19.261988 BFGS: 165 15:35:21 -243.539334 18.531484 BFGS: 166 15:35:21 -243.251351 18.372374 BFGS: 167 15:35:21 -242.897042 18.206062 BFGS: 168 15:35:21 -242.503963 18.036188 BFGS: 169 15:35:21 -242.088121 17.864868 BFGS: 170 15:35:21 -241.658642 17.693374 BFGS: 171 15:35:21 -241.220893 17.522424 BFGS: 172 15:35:21 -240.778120 17.352486 BFGS: 173 15:35:21 -240.332325 17.183824 BFGS: 174 15:35:21 -239.884722 17.016484 BFGS: 175 15:35:21 -239.435996 16.850797 BFGS: 176 15:35:21 -238.986679 16.686703 BFGS: 177 15:35:21 -238.537160 16.524224 BFGS: 178 15:35:21 -238.087718 16.363358 BFGS: 179 15:35:21 -237.638344 16.204225 BFGS: 180 15:35:21 -237.189325 16.046749 BFGS: 181 15:35:21 -236.740681 15.890967 BFGS: 182 15:35:21 -236.292572 15.736758 BFGS: 183 15:35:21 -235.844983 15.584308 BFGS: 184 15:35:21 -235.398162 15.433418 BFGS: 185 15:35:21 -234.951943 15.284266 BFGS: 186 15:35:21 -234.506499 15.136669 BFGS: 187 15:35:21 -234.061916 14.990742 BFGS: 188 15:35:21 -233.618058 14.846433 BFGS: 189 15:35:21 -233.175107 14.703634 BFGS: 190 15:35:21 -232.733097 14.562482 BFGS: 191 15:35:21 -232.292072 14.422798 BFGS: 192 15:35:21 -231.852136 14.713500 BFGS: 193 15:35:21 -231.353195 14.138626 BFGS: 194 15:35:21 -230.983416 14.010589 BFGS: 195 15:35:21 -230.585927 13.880595 BFGS: 196 15:35:21 -230.171041 13.749853 BFGS: 197 15:35:21 -229.745334 13.619132 BFGS: 198 15:35:21 -229.313089 13.488764 BFGS: 199 15:35:21 -228.876875 13.359397 BFGS: 200 15:35:21 -228.438487 13.231053 BFGS: 201 15:35:21 -227.999227 13.511296 BFGS: 202 15:35:21 -227.506820 12.969827 BFGS: 203 15:35:21 -227.126263 13.254038 BFGS: 204 15:35:21 -226.656702 12.721124 BFGS: 205 15:35:21 -226.288345 12.605250 BFGS: 206 15:35:21 -225.889037 12.486778 BFGS: 207 15:35:21 -225.469788 12.367218 BFGS: 208 15:35:21 -225.037492 12.247410 BFGS: 209 15:35:21 -224.597168 12.127750 BFGS: 210 15:35:21 -224.151824 12.008738 BFGS: 211 15:35:21 -223.703824 11.890383 BFGS: 212 15:35:21 -223.254164 11.773183 BFGS: 213 15:35:21 -222.803987 11.656945 BFGS: 214 15:35:21 -222.353787 11.541997 BFGS: 215 15:35:21 -221.904223 11.428200 BFGS: 216 15:35:21 -221.455544 11.315635 BFGS: 217 15:35:21 -221.007723 11.204298 BFGS: 218 15:35:21 -220.560984 11.094199 BFGS: 219 15:35:21 -220.116076 11.352633 BFGS: 220 15:35:21 -219.633582 10.872421 BFGS: 221 15:35:21 -219.240565 10.771221 BFGS: 222 15:35:21 -218.831628 10.669240 BFGS: 223 15:35:21 -218.412047 10.567069 BFGS: 224 15:35:21 -217.985932 10.821879 BFGS: 225 15:35:21 -217.515336 10.358394 BFGS: 226 15:35:21 -217.124074 10.261973 BFGS: 227 15:35:21 -216.716783 10.164607 BFGS: 228 15:35:21 -216.298645 10.067091 BFGS: 229 15:35:21 -215.873221 9.969694 BFGS: 230 15:35:21 -215.443076 9.872697 BFGS: 231 15:35:21 -215.010049 9.776292 BFGS: 232 15:35:21 -214.575366 9.680614 BFGS: 233 15:35:21 -214.139986 9.585709 BFGS: 234 15:35:21 -213.704467 9.491744 BFGS: 235 15:35:21 -213.269444 9.398700 BFGS: 236 15:35:21 -212.834975 9.306619 BFGS: 237 15:35:21 -212.401500 9.215505 BFGS: 238 15:35:21 -211.969160 9.125376 BFGS: 239 15:35:21 -211.538113 8.902400 BFGS: 240 15:35:21 -211.134322 8.817934 BFGS: 241 15:35:21 -210.726032 8.733782 BFGS: 242 15:35:21 -210.314808 8.650113 BFGS: 243 15:35:21 -209.901894 8.567041 BFGS: 244 15:35:21 -209.488195 8.484600 BFGS: 245 15:35:21 -209.074320 8.402826 BFGS: 246 15:35:21 -208.660569 8.321965 BFGS: 247 15:35:21 -208.247421 8.241904 BFGS: 248 15:35:21 -207.835110 8.162663 BFGS: 249 15:35:21 -207.423760 8.084253 BFGS: 250 15:35:21 -207.013556 8.006683 BFGS: 251 15:35:21 -206.604629 7.929906 BFGS: 252 15:35:21 -206.196984 7.854012 BFGS: 253 15:35:21 -205.790748 7.778946 BFGS: 254 15:35:21 -205.385880 7.704708 BFGS: 255 15:35:21 -204.982453 7.631292 BFGS: 256 15:35:21 -204.580492 7.558689 BFGS: 257 15:35:21 -204.180005 7.486891 BFGS: 258 15:35:21 -203.781045 7.415890 BFGS: 259 15:35:21 -203.383594 7.345679 BFGS: 260 15:35:21 -202.987629 7.276247 BFGS: 261 15:35:21 -202.593169 7.207588 BFGS: 262 15:35:21 -202.200252 7.139692 BFGS: 263 15:35:21 -201.808898 7.072548 BFGS: 264 15:35:21 -201.419113 7.006068 BFGS: 265 15:35:21 -201.030732 6.940412 BFGS: 266 15:35:21 -200.643901 6.875480 BFGS: 267 15:35:21 -200.258605 6.811266 BFGS: 268 15:35:21 -199.874785 6.747760 BFGS: 269 15:35:21 -199.492431 6.684955 BFGS: 270 15:35:21 -199.111596 6.622841 BFGS: 271 15:35:21 -198.732274 6.561406 BFGS: 272 15:35:21 -198.354443 6.500646 BFGS: 273 15:35:21 -197.978070 6.440552 BFGS: 274 15:35:21 -197.603167 6.381114 BFGS: 275 15:35:21 -197.229737 6.322323 BFGS: 276 15:35:21 -196.857787 6.264171 BFGS: 277 15:35:21 -196.487276 6.206651 BFGS: 278 15:35:21 -196.118324 6.149729 BFGS: 279 15:35:21 -195.750771 6.093451 BFGS: 280 15:35:21 -195.384609 6.037781 BFGS: 281 15:35:21 -195.019841 5.982711 BFGS: 282 15:35:21 -194.656520 5.928231 BFGS: 283 15:35:21 -194.294597 5.874335 BFGS: 284 15:35:21 -193.934384 5.820817 BFGS: 285 15:35:21 -193.575271 5.768081 BFGS: 286 15:35:21 -193.217548 5.715907 BFGS: 287 15:35:21 -192.861385 5.664261 BFGS: 288 15:35:21 -192.506625 5.613097 BFGS: 289 15:35:21 -192.152995 5.562566 BFGS: 290 15:35:21 -191.800713 5.512569 BFGS: 291 15:35:21 -191.449981 5.463067 BFGS: 292 15:35:21 -191.100417 5.414118 BFGS: 293 15:35:21 -190.752194 5.365683 BFGS: 294 15:35:21 -190.405300 5.317756 BFGS: 295 15:35:21 -190.059877 5.270299 BFGS: 296 15:35:21 -189.715596 5.223366 BFGS: 297 15:35:22 -189.372794 5.176816 BFGS: 298 15:35:22 -189.030779 4.947412 BFGS: 299 15:35:22 -188.716143 4.903930 BFGS: 300 15:35:22 -188.398967 4.860477 BFGS: 301 15:35:22 -188.079412 4.817315 BFGS: 302 15:35:22 -187.758410 4.774470 BFGS: 303 15:35:22 -187.436489 4.731897 BFGS: 304 15:35:22 -187.114119 4.689624 BFGS: 305 15:35:22 -186.791503 4.579989 BFGS: 306 15:35:22 -186.478163 4.539182 BFGS: 307 15:35:22 -186.163695 4.498617 BFGS: 308 15:35:22 -185.848566 4.458321 BFGS: 309 15:35:22 -185.533129 4.418317 BFGS: 310 15:35:22 -185.217657 4.378624 BFGS: 311 15:35:22 -184.902312 4.339254 BFGS: 312 15:35:22 -184.587398 4.300144 BFGS: 313 15:35:22 -184.272921 4.261447 BFGS: 314 15:35:22 -183.959120 4.289468 BFGS: 315 15:35:22 -183.638493 4.184591 BFGS: 316 15:35:22 -183.328011 4.147085 BFGS: 317 15:35:22 -183.017793 4.109887 BFGS: 318 15:35:22 -182.707966 4.073008 BFGS: 319 15:35:22 -182.399057 4.253935 BFGS: 320 15:35:22 -182.072538 3.999064 BFGS: 321 15:35:22 -181.775017 3.963940 BFGS: 322 15:35:22 -181.475468 3.928949 BFGS: 323 15:35:22 -181.174471 3.894129 BFGS: 324 15:35:22 -180.872506 3.859510 BFGS: 325 15:35:22 -180.569978 3.825115 BFGS: 326 15:35:22 -180.267221 3.790962 BFGS: 327 15:35:22 -179.964443 3.757017 BFGS: 328 15:35:22 -179.661987 3.723396 BFGS: 329 15:35:22 -179.360101 3.906201 BFGS: 330 15:35:22 -179.041042 3.655997 BFGS: 331 15:35:22 -178.748817 3.623818 BFGS: 332 15:35:22 -178.454867 3.591826 BFGS: 333 15:35:22 -178.159660 3.559995 BFGS: 334 15:35:22 -177.863664 3.528350 BFGS: 335 15:35:22 -177.567633 3.712031 BFGS: 336 15:35:22 -177.253669 3.464726 BFGS: 337 15:35:22 -176.964674 3.434284 BFGS: 338 15:35:22 -176.673868 3.403953 BFGS: 339 15:35:22 -176.381787 3.373762 BFGS: 340 15:35:22 -176.088788 3.343739 BFGS: 341 15:35:22 -175.795591 3.527842 BFGS: 342 15:35:22 -175.485031 3.283352 BFGS: 343 15:35:22 -175.197875 3.254400 BFGS: 344 15:35:22 -174.909404 3.438823 BFGS: 345 15:35:22 -174.602166 3.195912 BFGS: 346 15:35:22 -174.317074 3.167752 BFGS: 347 15:35:22 -174.029939 3.139675 BFGS: 348 15:35:22 -173.741507 3.111644 BFGS: 349 15:35:22 -173.452161 3.295856 BFGS: 350 15:35:22 -173.147502 3.055481 BFGS: 351 15:35:22 -172.862196 3.088285 BFGS: 352 15:35:22 -172.569679 3.001016 BFGS: 353 15:35:22 -172.282352 2.974118 BFGS: 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754 15:35:24 -113.372405 0.086242 BFGS: 755 15:35:24 -113.435961 0.083309 BFGS: 756 15:35:24 -113.503541 0.080328 BFGS: 757 15:35:24 -113.575477 0.077294 BFGS: 758 15:35:24 -113.652140 0.074204 BFGS: 759 15:35:24 -113.733949 0.071052 BFGS: 760 15:35:24 -113.821380 0.067833 BFGS: 761 15:35:24 -113.914967 0.064542 BFGS: 762 15:35:24 -114.015322 0.061169 BFGS: 763 15:35:24 -114.123167 0.057708 BFGS: 764 15:35:24 -114.239338 0.054150 BFGS: 765 15:35:24 -114.364833 0.050483 BFGS: 766 15:35:24 -114.500866 0.050821 BFGS: 767 15:35:24 -114.648933 0.053271 BFGS: 768 15:35:24 -114.794537 0.055391 BFGS: 769 15:35:24 -114.932784 0.057131 BFGS: 770 15:35:24 -115.064647 0.058533 BFGS: 771 15:35:24 -115.190934 0.059634 BFGS: 772 15:35:24 -115.312332 0.060463 BFGS: 773 15:35:24 -115.428317 0.061044 BFGS: 774 15:35:24 -115.538945 0.061401 BFGS: 775 15:35:24 -115.643900 0.061526 BFGS: 776 15:35:24 -115.652596 0.058287 BFGS: 777 15:35:24 -115.661594 0.055068 BFGS: 778 15:35:24 -115.670873 0.051864 BFGS: 779 15:35:25 -115.680400 0.048670 BFGS: 780 15:35:25 -115.690145 0.045485 BFGS: 781 15:35:25 -115.700086 0.042300 BFGS: 782 15:35:25 -115.710204 0.039108 BFGS: 783 15:35:25 -115.720479 0.035905 BFGS: 784 15:35:25 -115.730897 0.032680 BFGS: 785 15:35:25 -115.741446 0.029594 BFGS: 786 15:35:25 -115.752130 0.028162 BFGS: 787 15:35:25 -115.762962 0.026806 BFGS: 788 15:35:25 -115.774002 0.025523 BFGS: 789 15:35:25 -115.785424 0.024293 BFGS: 790 15:35:25 -115.792882 0.023505 BFGS: 791 15:35:25 -115.801452 0.022545 BFGS: 792 15:35:25 -115.816189 0.021547 BFGS: 793 15:35:25 -115.833377 0.020744 BFGS: 794 15:35:25 -115.839773 0.017832 BFGS: 795 15:35:25 -115.840905 0.015525 BFGS: 796 15:35:25 -115.840644 0.015229 BFGS: 797 15:35:25 -115.840279 0.014154 BFGS: 798 15:35:25 -115.840596 0.012287 BFGS: 799 15:35:25 -115.842418 0.009615 BFGS: 800 15:35:25 -115.847422 0.006200 BFGS: 801 15:35:25 -115.851225 0.005384 BFGS: 802 15:35:25 -115.872052 0.002558 BFGS: 803 15:35:25 -115.884024 0.002417 BFGS: 804 15:35:25 -115.891759 0.002405 BFGS: 805 15:35:25 -115.896755 0.002272 BFGS: 806 15:35:25 -115.906242 0.002158 BFGS: 807 15:35:25 -115.915647 0.002040 BFGS: 808 15:35:25 -115.920600 0.001974 BFGS: 809 15:35:25 -115.920404 0.001974 BFGS: 810 15:35:25 -115.919512 0.001984 BFGS: 811 15:35:25 -115.918287 0.001999 BFGS: 812 15:35:25 -115.916858 0.002017 BFGS: 813 15:35:25 -115.915973 0.002030 BFGS: 814 15:35:25 -115.917483 0.002300 BFGS: 815 15:35:25 -115.923528 0.003809 BFGS: 816 15:35:25 -115.932934 0.005157 BFGS: 817 15:35:25 -115.941827 0.005837 BFGS: 818 15:35:25 -115.950152 0.006051 BFGS: 819 15:35:25 -115.961356 0.005981 BFGS: 820 15:35:25 -115.979970 0.005590 BFGS: 821 15:35:25 -116.008124 0.004890 BFGS: 822 15:35:25 -116.031179 0.006271 BFGS: 823 15:35:25 -116.051087 0.007321 BFGS: 824 15:35:25 -116.068821 0.007850 BFGS: 825 15:35:25 -116.084912 0.008004 BFGS: 826 15:35:25 -116.099710 0.007880 BFGS: 827 15:35:25 -116.113435 0.007542 BFGS: 828 15:35:25 -116.126226 0.007036 BFGS: 829 15:35:25 -116.138206 0.006392 BFGS: 830 15:35:25 -116.149437 0.005630 BFGS: 831 15:35:25 -116.159929 0.004758 BFGS: 832 15:35:25 -116.169640 0.003777 BFGS: 833 15:35:25 -116.178510 0.002676 BFGS: 834 15:35:25 -116.186316 0.001412 BFGS: 835 15:35:25 -116.189834 0.000396 BFGS: 836 15:35:25 -116.188796 0.000230 BFGS: 837 15:35:25 -116.187324 0.000026 BFGS: 838 15:35:25 -116.187209 0.000006 BFGS: 839 15:35:25 -116.187193 0.000001 BFGS: 840 15:35:25 -116.187192 0.000000 BFGS: 841 15:35:25 -116.187194 0.000000 BFGS: 842 15:35:25 -116.187193 0.000000 BFGS: 843 15:35:25 -116.187192 0.000000 BFGS: 844 15:35:25 -116.187193 0.000000 BFGS: 845 15:35:25 -116.187196 0.000000 BFGS: 846 15:35:25 -116.187194 0.000000 BFGS: 847 15:35:25 -116.187192 0.000000 BFGS: 848 15:35:25 -116.187193 0.000000 BFGS: 849 15:35:25 -116.187194 0.000000 BFGS: 850 15:35:25 -116.187193 0.000000 BFGS: 851 15:35:25 -116.187193 0.000000 BFGS: 852 15:35:25 -116.187193 0.000000 BFGS: 853 15:35:25 -116.187193 0.000000 BFGS: 854 15:35:25 -116.187193 0.000000 BFGS: 855 15:35:25 -116.187194 0.000000 BFGS: 856 15:35:25 -116.187193 0.000000 BFGS: 857 15:35:25 -116.187192 0.000000 BFGS: 858 15:35:25 -116.187193 0.000000 BFGS: 859 15:35:25 -116.187193 0.000000 BFGS: 860 15:35:25 -116.187193 0.000000 BFGS: 861 15:35:25 -116.187193 0.000000 BFGS: 862 15:35:25 -116.187193 0.000000 BFGS: 863 15:35:25 -116.187193 0.000000 BFGS: 864 15:35:25 -116.187193 0.000000 BFGS: 865 15:35:25 -116.187193 0.000000 BFGS: 866 15:35:25 -116.187193 0.000000 BFGS: 867 15:35:25 -116.187193 0.000000 BFGS: 868 15:35:25 -116.187193 0.000000 BFGS: 869 15:35:25 -116.187193 0.000000 BFGS: 870 15:35:25 -116.187193 0.000000 BFGS: 871 15:35:25 -116.187193 0.000000 BFGS: 872 15:35:25 -116.187193 0.000000 BFGS: 873 15:35:25 -116.187193 0.000000 BFGS: 874 15:35:25 -116.187193 0.000000 BFGS: 875 15:35:25 -116.187193 0.000000 BFGS: 876 15:35:25 -116.187193 0.000000 Minimization converged after 876 steps. Maximum force component: 9.779267095294008e-10 eV/Angstrom Maximum stress component: 4.7832386260860627e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.41811420e-34 7.49999998e-01 2.50000000e-01] [2.17488858e-34 2.50000002e-01 7.50000000e-01] [5.00000000e-01 2.49999998e-01 2.50000000e-01] [5.00000000e-01 7.50000002e-01 7.50000000e-01] [3.33333333e-01 7.49999999e-01 2.50000000e-01] [6.66666667e-01 2.50000001e-01 7.50000000e-01] [6.66666667e-01 7.49999999e-01 2.50000000e-01] [3.33333333e-01 2.50000001e-01 7.50000000e-01] [8.33333333e-01 2.49999999e-01 2.50000000e-01] [1.66666667e-01 7.50000001e-01 7.50000000e-01] [1.66666667e-01 2.49999999e-01 2.50000000e-01] [8.33333333e-01 7.50000001e-01 7.50000000e-01]] cellpar = Cell([[32.45713039832115, 6.601221218630057e-35, 0.0], [-2.399623130203651e-36, 15.312842100028433, 0.0], [0.0, 0.0, 15.31284212395925]]) forces = [[-1.29767977e-46 8.28095259e-10 0.00000000e+00] [ 1.29767977e-46 -8.28095259e-10 0.00000000e+00] [-1.29767977e-46 8.28095259e-10 0.00000000e+00] [ 1.29767977e-46 -8.28095259e-10 0.00000000e+00] [ 9.77926710e-10 -7.84213833e-10 0.00000000e+00] [-9.77926710e-10 7.84213833e-10 0.00000000e+00] [-9.77926710e-10 -7.84213833e-10 0.00000000e+00] [ 9.77926710e-10 7.84213833e-10 0.00000000e+00] [ 9.77926710e-10 -7.84213833e-10 -5.89829224e-33] [-9.77926710e-10 7.84213833e-10 5.89829224e-33] [-9.77926710e-10 -7.84213833e-10 0.00000000e+00] [ 9.77926710e-10 7.84213833e-10 0.00000000e+00]] stress = [-4.78323863e-11 -3.77923324e-11 -3.35367523e-11 0.00000000e+00 0.00000000e+00 -6.17744670e-48] energy per atom = -9.682266070535588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.