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_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_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 09:38:30 -242.465572 38.578699 BFGS: 1 09:38:30 -257.936951 35.811062 BFGS: 2 09:38:30 -263.292793 34.441441 BFGS: 3 09:38:30 -266.407987 34.874687 BFGS: 4 09:38:30 -268.322395 33.943228 BFGS: 5 09:38:30 -269.903536 31.568506 BFGS: 6 09:38:30 -271.831492 30.689661 BFGS: 7 09:38:30 -273.486389 31.365140 BFGS: 8 09:38:30 -274.489282 29.167187 BFGS: 9 09:38:30 -276.160801 28.415914 BFGS: 10 09:38:31 -277.553389 27.724938 BFGS: 11 09:38:31 -278.745426 27.084857 BFGS: 12 09:38:31 -279.784993 26.490041 BFGS: 13 09:38:31 -280.704818 25.936556 BFGS: 14 09:38:31 -281.523830 25.421702 BFGS: 15 09:38:31 -282.255850 24.943122 BFGS: 16 09:38:31 -282.910533 24.498522 BFGS: 17 09:38:31 -283.494510 24.085711 BFGS: 18 09:38:31 -284.013466 23.702377 BFGS: 19 09:38:31 -284.472377 23.346168 BFGS: 20 09:38:31 -284.875842 23.014715 BFGS: 21 09:38:31 -285.227988 22.705675 BFGS: 22 09:38:31 -285.533598 22.416820 BFGS: 23 09:38:31 -285.796256 22.146026 BFGS: 24 09:38:31 -286.019779 21.997384 BFGS: 25 09:38:31 -286.206940 21.866438 BFGS: 26 09:38:31 -286.361891 21.729776 BFGS: 27 09:38:31 -286.486810 21.588074 BFGS: 28 09:38:31 -286.584413 21.441938 BFGS: 29 09:38:31 -286.657035 21.291960 BFGS: 30 09:38:31 -286.707064 21.138636 BFGS: 31 09:38:31 -286.735881 20.982477 BFGS: 32 09:38:31 -286.745746 20.823890 BFGS: 33 09:38:31 -286.737761 20.663294 BFGS: 34 09:38:31 -286.713333 20.501034 BFGS: 35 09:38:31 -286.673868 20.337406 BFGS: 36 09:38:31 -286.620369 20.172706 BFGS: 37 09:38:31 -286.553798 20.007159 BFGS: 38 09:38:31 -286.475058 19.841010 BFGS: 39 09:38:31 -286.384453 19.495080 BFGS: 40 09:38:31 -286.338969 19.329409 BFGS: 41 09:38:32 -286.279410 19.163090 BFGS: 42 09:38:32 -286.206902 18.996382 BFGS: 43 09:38:32 -286.122493 18.829490 BFGS: 44 09:38:32 -286.026976 18.662589 BFGS: 45 09:38:32 -285.921197 18.495828 BFGS: 46 09:38:32 -285.805575 18.329352 BFGS: 47 09:38:32 -285.681077 18.163247 BFGS: 48 09:38:32 -285.548138 17.997633 BFGS: 49 09:38:32 -285.407219 17.832571 BFGS: 50 09:38:32 -285.258766 17.668150 BFGS: 51 09:38:32 -285.103254 17.504423 BFGS: 52 09:38:32 -284.940672 17.341458 BFGS: 53 09:38:32 -284.772041 17.179294 BFGS: 54 09:38:32 -284.597357 17.017971 BFGS: 55 09:38:32 -284.416927 16.857531 BFGS: 56 09:38:32 -284.230603 16.698019 BFGS: 57 09:38:32 -284.039058 16.563063 BFGS: 58 09:38:32 -283.842869 16.440684 BFGS: 59 09:38:32 -283.641891 16.319014 BFGS: 60 09:38:33 -283.436030 16.198046 BFGS: 61 09:38:33 -283.226066 16.077756 BFGS: 62 09:38:33 -283.011941 15.958120 BFGS: 63 09:38:33 -282.793405 15.839137 BFGS: 64 09:38:33 -282.571339 15.981600 BFGS: 65 09:38:33 -282.285077 15.596181 BFGS: 66 09:38:33 -282.065054 15.476452 BFGS: 67 09:38:33 -281.839009 15.357707 BFGS: 68 09:38:33 -281.608235 15.239806 BFGS: 69 09:38:33 -281.372734 15.122665 BFGS: 70 09:38:33 -281.132558 15.006222 BFGS: 71 09:38:33 -280.888646 14.890423 BFGS: 72 09:38:33 -280.640934 14.775226 BFGS: 73 09:38:33 -280.389677 14.660619 BFGS: 74 09:38:33 -280.135004 14.546591 BFGS: 75 09:38:33 -279.877075 14.433126 BFGS: 76 09:38:33 -279.616152 14.320217 BFGS: 77 09:38:33 -279.351955 14.207870 BFGS: 78 09:38:33 -279.085281 14.096077 BFGS: 79 09:38:33 -278.815765 13.984836 BFGS: 80 09:38:33 -278.543777 13.874158 BFGS: 81 09:38:33 -278.269390 13.764040 BFGS: 82 09:38:33 -277.992779 13.949709 BFGS: 83 09:38:33 -277.654786 13.537748 BFGS: 84 09:38:33 -277.388143 13.426575 BFGS: 85 09:38:33 -277.116830 13.316361 BFGS: 86 09:38:33 -276.841144 13.206974 BFGS: 87 09:38:33 -276.561134 13.098326 BFGS: 88 09:38:33 -276.277818 12.990357 BFGS: 89 09:38:33 -275.991261 12.883017 BFGS: 90 09:38:33 -275.701629 12.776287 BFGS: 91 09:38:33 -275.409011 12.670146 BFGS: 92 09:38:33 -275.114093 12.873260 BFGS: 93 09:38:33 -274.759283 12.451994 BFGS: 94 09:38:34 -274.477374 12.345303 BFGS: 95 09:38:34 -274.189281 12.551035 BFGS: 96 09:38:34 -273.838079 12.126944 BFGS: 97 09:38:34 -273.561270 12.020792 BFGS: 98 09:38:34 -273.277308 11.915532 BFGS: 99 09:38:34 -272.986860 11.811017 BFGS: 100 09:38:34 -272.690486 11.707156 BFGS: 101 09:38:34 -272.389154 11.603907 BFGS: 102 09:38:34 -272.083532 11.818179 BFGS: 103 09:38:34 -271.715891 11.391869 BFGS: 104 09:38:34 -271.424494 11.289019 BFGS: 105 09:38:34 -271.125616 11.186869 BFGS: 106 09:38:34 -270.820487 11.085361 BFGS: 107 09:38:34 -270.509628 10.984432 BFGS: 108 09:38:34 -270.193658 10.884046 BFGS: 109 09:38:34 -269.872959 10.665896 BFGS: 110 09:38:34 -269.575620 10.568076 BFGS: 111 09:38:34 -269.272666 10.470769 BFGS: 112 09:38:34 -268.964117 10.373940 BFGS: 113 09:38:34 -268.651286 10.277618 BFGS: 114 09:38:34 -268.334148 10.181787 BFGS: 115 09:38:34 -268.012910 10.086444 BFGS: 116 09:38:34 -267.688127 9.991635 BFGS: 117 09:38:34 -267.359542 9.897344 BFGS: 118 09:38:34 -267.027909 9.803595 BFGS: 119 09:38:34 -266.692993 9.710423 BFGS: 120 09:38:34 -266.355800 9.617815 BFGS: 121 09:38:34 -266.015977 9.525795 BFGS: 122 09:38:34 -265.673660 9.434374 BFGS: 123 09:38:34 -265.329049 9.343562 BFGS: 124 09:38:34 -264.982309 9.253373 BFGS: 125 09:38:34 -264.633502 9.163812 BFGS: 126 09:38:34 -264.282758 9.074894 BFGS: 127 09:38:34 -263.930239 8.986624 BFGS: 128 09:38:34 -263.576036 8.899009 BFGS: 129 09:38:34 -263.220213 8.812054 BFGS: 130 09:38:34 -262.862877 8.725771 BFGS: 131 09:38:34 -262.504161 8.640152 BFGS: 132 09:38:34 -262.144079 8.555218 BFGS: 133 09:38:34 -261.782778 8.470957 BFGS: 134 09:38:34 -261.420086 8.387356 BFGS: 135 09:38:34 -261.056478 8.304466 BFGS: 136 09:38:34 -260.691798 8.222261 BFGS: 137 09:38:34 -260.326138 8.140746 BFGS: 138 09:38:34 -259.959528 8.059917 BFGS: 139 09:38:34 -259.592099 7.979770 BFGS: 140 09:38:34 -259.223800 7.900317 BFGS: 141 09:38:34 -258.854762 7.821547 BFGS: 142 09:38:34 -258.484954 7.743462 BFGS: 143 09:38:34 -258.114380 7.666046 BFGS: 144 09:38:34 -257.743319 7.589329 BFGS: 145 09:38:34 -257.371342 7.513277 BFGS: 146 09:38:34 -256.999186 7.437912 BFGS: 147 09:38:34 -256.626427 7.363231 BFGS: 148 09:38:35 -256.253219 7.289221 BFGS: 149 09:38:35 -255.879614 7.215875 BFGS: 150 09:38:35 -255.505394 7.143175 BFGS: 151 09:38:35 -255.130985 7.071161 BFGS: 152 09:38:35 -254.756240 6.999811 BFGS: 153 09:38:35 -254.381162 6.929116 BFGS: 154 09:38:35 -254.005790 6.859071 BFGS: 155 09:38:35 -253.630186 6.789674 BFGS: 156 09:38:35 -253.254207 6.720876 BFGS: 157 09:38:35 -252.878149 6.652769 BFGS: 158 09:38:35 -252.501935 6.585296 BFGS: 159 09:38:35 -252.125531 6.518458 BFGS: 160 09:38:35 -251.748990 6.452247 BFGS: 161 09:38:35 -251.372357 6.386656 BFGS: 162 09:38:35 -250.995492 6.321641 BFGS: 163 09:38:35 -250.618691 6.257287 BFGS: 164 09:38:35 -250.241721 6.193508 BFGS: 165 09:38:35 -249.864314 6.130290 BFGS: 166 09:38:35 -249.487424 6.067756 BFGS: 167 09:38:35 -249.110534 6.005818 BFGS: 168 09:38:35 -248.733549 5.944465 BFGS: 169 09:38:35 -248.356741 5.883700 BFGS: 170 09:38:35 -247.979974 5.823516 BFGS: 171 09:38:35 -247.603198 5.763910 BFGS: 172 09:38:35 -247.226601 5.704871 BFGS: 173 09:38:35 -246.850111 5.646400 BFGS: 174 09:38:35 -246.473757 5.588486 BFGS: 175 09:38:35 -246.097517 5.531132 BFGS: 176 09:38:35 -245.721402 5.474329 BFGS: 177 09:38:35 -245.345472 5.418072 BFGS: 178 09:38:35 -244.969728 5.362356 BFGS: 179 09:38:35 -244.594166 5.307178 BFGS: 180 09:38:35 -244.218807 5.252532 BFGS: 181 09:38:35 -243.843649 5.198413 BFGS: 182 09:38:36 -243.468497 5.144786 BFGS: 183 09:38:36 -243.093835 5.091711 BFGS: 184 09:38:36 -242.719016 4.947930 BFGS: 185 09:38:36 -242.358161 4.816602 BFGS: 186 09:38:36 -242.009025 4.766380 BFGS: 187 09:38:36 -241.659373 4.716639 BFGS: 188 09:38:36 -241.309565 4.777936 BFGS: 189 09:38:36 -240.944067 4.728207 BFGS: 190 09:38:36 -240.578086 4.568588 BFGS: 191 09:38:36 -240.228758 4.520655 BFGS: 192 09:38:36 -239.878737 4.473169 BFGS: 193 09:38:36 -239.528251 4.536301 BFGS: 194 09:38:36 -239.162209 4.378721 BFGS: 195 09:38:36 -238.812396 4.332427 BFGS: 196 09:38:36 -238.462461 4.396562 BFGS: 197 09:38:36 -238.096500 4.240514 BFGS: 198 09:38:36 -237.747009 4.195539 BFGS: 199 09:38:36 -237.396608 4.150968 BFGS: 200 09:38:36 -237.045138 4.106742 BFGS: 201 09:38:36 -236.693240 3.924451 BFGS: 202 09:38:36 -236.361013 3.883424 BFGS: 203 09:38:36 -236.027338 3.842740 BFGS: 204 09:38:36 -235.692369 3.802393 BFGS: 205 09:38:36 -235.356596 3.917787 BFGS: 206 09:38:36 -234.999459 3.721635 BFGS: 207 09:38:36 -234.664194 3.682238 BFGS: 208 09:38:36 -234.327578 3.643170 BFGS: 209 09:38:36 -233.989618 3.604417 BFGS: 210 09:38:36 -233.650427 3.565976 BFGS: 211 09:38:36 -233.310117 3.527843 BFGS: 212 09:38:36 -232.968545 3.490009 BFGS: 213 09:38:36 -232.626323 3.452482 BFGS: 214 09:38:36 -232.283292 3.415255 BFGS: 215 09:38:36 -231.939511 3.378326 BFGS: 216 09:38:36 -231.595022 3.341698 BFGS: 217 09:38:36 -231.249945 3.305365 BFGS: 218 09:38:36 -230.904299 3.269330 BFGS: 219 09:38:36 -230.558443 3.382878 BFGS: 220 09:38:36 -230.193815 3.197291 BFGS: 221 09:38:36 -229.849063 3.162125 BFGS: 222 09:38:36 -229.503469 3.127257 BFGS: 223 09:38:36 -229.157363 3.240162 BFGS: 224 09:38:36 -228.792716 3.057572 BFGS: 225 09:38:36 -228.447227 3.023559 BFGS: 226 09:38:36 -228.100791 2.989829 BFGS: 227 09:38:36 -227.753724 3.102030 BFGS: 228 09:38:36 -227.388368 2.922423 BFGS: 229 09:38:37 -227.041566 2.889513 BFGS: 230 09:38:37 -226.693793 2.856873 BFGS: 231 09:38:37 -226.345271 2.968299 BFGS: 232 09:38:37 -225.978832 2.791643 BFGS: 233 09:38:37 -225.630361 2.759785 BFGS: 234 09:38:37 -225.281041 2.870574 BFGS: 235 09:38:37 -224.913682 2.518587 BFGS: 236 09:38:37 -224.587846 2.665923 BFGS: 237 09:38:37 -224.238267 2.726966 BFGS: 238 09:38:37 -223.876722 2.427319 BFGS: 239 09:38:37 -223.549507 2.574412 BFGS: 240 09:38:37 -223.198132 2.368196 BFGS: 241 09:38:37 -222.868756 2.339381 BFGS: 242 09:38:37 -222.537341 2.310752 BFGS: 243 09:38:37 -222.204322 2.457421 BFGS: 244 09:38:37 -221.847792 2.427990 BFGS: 245 09:38:37 -221.489476 2.224263 BFGS: 246 09:38:37 -221.152762 2.196365 BFGS: 247 09:38:37 -220.814393 2.168645 BFGS: 248 09:38:37 -220.474496 2.141103 BFGS: 249 09:38:37 -220.132763 2.259227 BFGS: 250 09:38:37 -219.773004 2.085890 BFGS: 251 09:38:37 -219.429886 2.058865 BFGS: 252 09:38:37 -219.085455 2.032019 BFGS: 253 09:38:37 -218.739703 2.005349 BFGS: 254 09:38:37 -218.392999 1.978865 BFGS: 255 09:38:37 -218.045314 1.952566 BFGS: 256 09:38:37 -217.696734 1.926453 BFGS: 257 09:38:37 -217.347360 1.900530 BFGS: 258 09:38:37 -216.997145 1.874749 BFGS: 259 09:38:37 -216.646865 2.019321 BFGS: 260 09:38:37 -216.275047 1.823168 BFGS: 261 09:38:37 -215.922877 1.797936 BFGS: 262 09:38:37 -215.569823 1.772892 BFGS: 263 09:38:37 -215.217018 1.916861 BFGS: 264 09:38:37 -214.842827 1.722728 BFGS: 265 09:38:37 -214.487894 1.698179 BFGS: 266 09:38:37 -214.132465 1.673827 BFGS: 267 09:38:37 -213.777148 1.817171 BFGS: 268 09:38:37 -213.400416 1.744310 BFGS: 269 09:38:37 -213.030519 1.767631 BFGS: 270 09:38:37 -212.653226 1.693353 BFGS: 271 09:38:37 -212.282516 1.552807 BFGS: 272 09:38:37 -211.923997 1.529530 BFGS: 273 09:38:37 -211.564837 1.619327 BFGS: 274 09:38:37 -211.193953 1.648237 BFGS: 275 09:38:37 -210.815788 1.459943 BFGS: 276 09:38:37 -210.456028 1.437382 BFGS: 277 09:38:37 -210.096223 1.415026 BFGS: 278 09:38:38 -209.736429 1.392877 BFGS: 279 09:38:38 -209.376703 1.370935 BFGS: 280 09:38:38 -209.017100 1.349198 BFGS: 281 09:38:38 -208.657654 1.327669 BFGS: 282 09:38:38 -208.298418 1.306346 BFGS: 283 09:38:38 -207.939427 1.285229 BFGS: 284 09:38:38 -207.580221 1.363648 BFGS: 285 09:38:38 -207.213535 1.243428 BFGS: 286 09:38:38 -206.854636 1.222847 BFGS: 287 09:38:38 -206.497324 1.202541 BFGS: 288 09:38:38 -206.141589 1.182507 BFGS: 289 09:38:38 -205.787450 1.162739 BFGS: 290 09:38:38 -205.434885 1.143236 BFGS: 291 09:38:38 -205.083696 1.123948 BFGS: 292 09:38:38 -204.734190 1.104940 BFGS: 293 09:38:38 -204.386356 1.086207 BFGS: 294 09:38:38 -204.040113 1.067722 BFGS: 295 09:38:38 -203.695421 1.049482 BFGS: 296 09:38:38 -203.352314 1.031482 BFGS: 297 09:38:38 -203.010750 1.013721 BFGS: 298 09:38:38 -202.670621 0.996192 BFGS: 299 09:38:38 -202.332191 0.978895 BFGS: 300 09:38:38 -201.995312 0.961825 BFGS: 301 09:38:38 -201.659969 0.944980 BFGS: 302 09:38:38 -201.326188 0.928355 BFGS: 303 09:38:38 -200.993742 0.911934 BFGS: 304 09:38:38 -200.662931 0.895736 BFGS: 305 09:38:38 -200.333720 0.879757 BFGS: 306 09:38:38 -200.006038 0.863986 BFGS: 307 09:38:38 -199.679857 0.848421 BFGS: 308 09:38:38 -199.355192 0.833060 BFGS: 309 09:38:38 -199.031635 0.891021 BFGS: 310 09:38:38 -198.706911 0.802941 BFGS: 311 09:38:38 -198.388490 0.859585 BFGS: 312 09:38:38 -198.068931 0.773723 BFGS: 313 09:38:38 -197.755699 0.759247 BFGS: 314 09:38:38 -197.444093 0.745174 BFGS: 315 09:38:38 -197.133557 0.799091 BFGS: 316 09:38:38 -196.821815 0.717567 BFGS: 317 09:38:38 -196.516533 0.704085 BFGS: 318 09:38:38 -196.212596 0.712803 BFGS: 319 09:38:38 -195.909045 0.599964 BFGS: 320 09:38:38 -195.615617 0.587073 BFGS: 321 09:38:38 -195.323516 0.574348 BFGS: 322 09:38:38 -195.032749 0.561784 BFGS: 323 09:38:38 -194.743310 0.550576 BFGS: 324 09:38:39 -194.454763 0.630982 BFGS: 325 09:38:39 -194.164218 0.531152 BFGS: 326 09:38:39 -193.883464 0.521620 BFGS: 327 09:38:39 -193.603937 0.512183 BFGS: 328 09:38:39 -193.325640 0.502840 BFGS: 329 09:38:39 -193.048560 0.493591 BFGS: 330 09:38:39 -192.772409 0.484399 BFGS: 331 09:38:39 -192.497757 0.475334 BFGS: 332 09:38:39 -192.224320 0.466359 BFGS: 333 09:38:39 -191.951702 0.525047 BFGS: 334 09:38:39 -191.677194 0.448768 BFGS: 335 09:38:39 -191.412146 0.440122 BFGS: 336 09:38:39 -191.148212 0.431558 BFGS: 337 09:38:39 -190.885390 0.423074 BFGS: 338 09:38:39 -190.623680 0.414669 BFGS: 339 09:38:39 -190.362646 0.469957 BFGS: 340 09:38:39 -190.099816 0.398177 BFGS: 341 09:38:39 -189.846114 0.390057 BFGS: 342 09:38:39 -189.593436 0.382011 BFGS: 343 09:38:39 -189.341790 0.374037 BFGS: 344 09:38:39 -189.091161 0.366135 BFGS: 345 09:38:39 -188.841550 0.358303 BFGS: 346 09:38:39 -188.592963 0.350542 BFGS: 347 09:38:39 -188.345397 0.342850 BFGS: 348 09:38:39 -188.098858 0.335226 BFGS: 349 09:38:39 -187.853333 0.327671 BFGS: 350 09:38:39 -187.608827 0.320183 BFGS: 351 09:38:39 -187.365346 0.312761 BFGS: 352 09:38:39 -187.122888 0.305406 BFGS: 353 09:38:39 -186.881454 0.298115 BFGS: 354 09:38:39 -186.641049 0.290889 BFGS: 355 09:38:39 -186.401661 0.283728 BFGS: 356 09:38:39 -186.163304 0.276629 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-183.960135 0.066160 BFGS: 8502 09:43:09 -183.964739 0.065952 BFGS: 8503 09:43:09 -184.315014 0.174836 BFGS: 8504 09:43:09 -184.062879 0.112525 BFGS: 8505 09:43:09 -183.713227 0.077301 BFGS: 8506 09:43:09 -183.854608 0.070932 BFGS: 8507 09:43:09 -184.204979 0.119397 BFGS: 8508 09:43:09 -183.986618 0.108840 BFGS: 8509 09:43:09 -183.636878 0.080719 BFGS: 8510 09:43:09 -183.783699 0.074123 BFGS: 8511 09:43:09 -184.134009 0.115959 BFGS: 8512 09:43:09 -183.920321 0.067961 BFGS: 8513 09:43:09 -184.000444 0.109506 BFGS: 8514 09:43:09 -183.951037 0.066577 BFGS: 8515 09:43:09 -183.969446 0.059344 BFGS: 8516 09:43:09 -183.960988 0.066130 BFGS: 8517 09:43:09 -183.965631 0.065921 BFGS: 8518 09:43:09 -184.319237 0.124834 BFGS: 8519 09:43:09 -184.090892 0.113823 BFGS: 8520 09:43:09 -183.738068 0.076127 BFGS: 8521 09:43:09 -183.878846 0.069822 BFGS: 8522 09:43:09 -184.232428 0.120629 BFGS: 8523 09:43:09 -184.010280 0.109954 BFGS: 8524 09:43:09 -183.657096 0.044919 BFGS: 8525 09:43:09 -183.391982 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-183.787751 0.074065 BFGS: 8721 09:43:11 -184.136156 0.115975 BFGS: 8722 09:43:11 -183.923473 0.067925 BFGS: 8723 09:43:11 -184.003136 0.109526 BFGS: 8724 09:43:11 -183.953980 0.066546 BFGS: 8725 09:43:11 -183.972942 0.108062 BFGS: 8726 09:43:11 -183.961105 0.066225 BFGS: 8727 09:43:12 -183.965488 0.066028 BFGS: 8728 09:43:12 -184.317536 0.124684 BFGS: 8729 09:43:12 -184.090296 0.113696 BFGS: 8730 09:43:12 -183.739011 0.076208 BFGS: 8731 09:43:12 -183.879232 0.069913 BFGS: 8732 09:43:12 -184.230943 0.170623 BFGS: 8733 09:43:12 -183.982578 0.108514 BFGS: 8734 09:43:12 -183.631335 0.081014 BFGS: 8735 09:43:12 -183.779180 0.074400 BFGS: 8736 09:43:12 -184.130968 0.115654 BFGS: 8737 09:43:12 -183.916733 0.068223 BFGS: 8738 09:43:12 -183.996961 0.159826 BFGS: 8739 09:43:12 -183.940801 0.067142 BFGS: 8740 09:43:12 -183.957494 0.066393 BFGS: 8741 09:43:12 -184.310906 0.124304 BFGS: 8742 09:43:12 -184.083348 0.113337 BFGS: 8743 09:43:12 -183.730706 0.076556 BFGS: 8744 09:43:12 -183.872016 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0.117216 BFGS: 9913 09:43:32 -183.789984 0.073779 BFGS: 9914 09:43:32 -183.945113 0.057617 BFGS: 9915 09:43:32 -183.876936 0.070042 BFGS: 9916 09:43:32 -183.914433 0.068502 BFGS: 9917 09:43:32 -184.299450 0.121534 BFGS: 9918 09:43:32 -184.054063 0.063128 BFGS: 9919 09:43:32 -184.138859 0.164623 BFGS: 9920 09:43:32 -184.078099 0.111890 BFGS: 9921 09:43:32 -183.948451 0.067419 BFGS: 9922 09:43:32 -183.997132 0.065523 BFGS: 9923 09:43:32 -184.362075 0.123101 BFGS: 9924 09:43:32 -184.124600 0.163702 BFGS: 9925 09:43:32 -183.821983 0.048341 BFGS: 9926 09:43:32 -183.686249 0.081638 BFGS: 9927 09:43:32 -183.767637 0.077395 BFGS: 9928 09:43:32 -184.076125 0.112160 BFGS: 9929 09:43:32 -183.891421 0.070903 BFGS: 9930 09:43:32 -183.962310 0.067397 BFGS: 9931 09:43:32 -184.297151 0.123319 BFGS: 9932 09:43:32 -184.081540 0.162768 BFGS: 9933 09:43:32 -183.770271 0.077322 BFGS: 9934 09:43:32 -183.868483 0.072071 BFGS: 9935 09:43:32 -184.169041 0.117871 BFGS: 9936 09:43:32 -183.982140 0.066279 BFGS: 9937 09:43:32 -184.049777 0.063008 BFGS: 9938 09:43:32 -184.396077 0.128219 BFGS: 9939 09:43:32 -184.166815 0.116526 BFGS: 9940 09:43:32 -183.815195 0.073912 BFGS: 9941 09:43:32 -183.950316 0.057397 BFGS: 9942 09:43:33 -183.890240 0.054880 BFGS: 9943 09:43:33 -183.497492 0.086041 BFGS: 9944 09:43:33 -183.732087 0.076278 BFGS: 9945 09:43:33 -184.129959 0.114333 BFGS: 9946 09:43:33 -183.889820 0.069746 BFGS: 9947 09:43:33 -183.980668 0.066083 BFGS: 9948 09:43:33 -184.363170 0.123840 BFGS: 9949 09:43:33 -184.115333 0.113374 BFGS: 9950 09:43:33 -183.737943 0.075536 BFGS: 9951 09:43:33 -183.887322 0.055353 BFGS: 9952 09:43:33 -183.823235 0.052839 BFGS: 9953 09:43:33 -183.466324 0.039737 BFGS: 9954 09:43:33 -183.120641 0.097077 BFGS: 9955 09:43:33 -183.360325 0.088338 BFGS: 9956 09:43:33 -183.717704 0.075376 BFGS: 9957 09:43:33 -184.072100 0.161844 BFGS: 9958 09:43:33 -183.829752 0.071292 BFGS: 9959 09:43:33 -183.903734 0.068624 BFGS: 9960 09:43:33 -184.253311 0.168670 BFGS: 9961 09:43:33 -184.004766 0.060234 BFGS: 9962 09:43:33 -183.867556 0.069964 BFGS: 9963 09:43:33 -183.941536 0.067336 BFGS: 9964 09:43:33 -184.286998 0.119336 BFGS: 9965 09:43:33 -184.066870 0.111184 BFGS: 9966 09:43:33 -183.724242 0.074942 BFGS: 9967 09:43:33 -183.861665 0.070129 BFGS: 9968 09:43:33 -184.203685 0.116150 BFGS: 9969 09:43:33 -183.990418 0.065668 BFGS: 9970 09:43:33 -184.067951 0.111153 BFGS: 9971 09:43:33 -184.019133 0.064699 BFGS: 9972 09:43:33 -184.036999 0.064100 BFGS: 9973 09:43:33 -184.365297 0.121365 BFGS: 9974 09:43:33 -184.151033 0.113893 BFGS: 9975 09:43:33 -183.822841 0.071278 BFGS: 9976 09:43:33 -183.948722 0.057923 BFGS: 9977 09:43:33 -183.892384 0.068954 BFGS: 9978 09:43:33 -183.923150 0.067930 BFGS: 9979 09:43:33 -184.248784 0.117226 BFGS: 9980 09:43:33 -184.042959 0.110123 BFGS: 9981 09:43:33 -183.717824 0.074730 BFGS: 9982 09:43:33 -183.848721 0.054476 BFGS: 9983 09:43:33 -183.793603 0.072209 BFGS: 9984 09:43:33 -183.825170 0.071164 BFGS: 9985 09:43:33 -184.149304 0.113806 BFGS: 9986 09:43:33 -183.949753 0.067041 BFGS: 9987 09:43:33 -184.023677 0.064596 BFGS: 9988 09:43:33 -184.346115 0.120473 BFGS: 9989 09:43:33 -184.136622 0.113285 BFGS: 9990 09:43:33 -183.814324 0.071522 BFGS: 9991 09:43:33 -183.938878 0.067423 BFGS: 9992 09:43:33 -184.260332 0.117471 BFGS: 9993 09:43:33 -184.056371 0.110518 BFGS: 9994 09:43:33 -183.735266 0.074106 BFGS: 9995 09:43:33 -183.863932 0.069893 BFGS: 9996 09:43:33 -184.184614 0.114859 BFGS: 9997 09:43:33 -183.985096 0.065924 BFGS: 9998 09:43:34 -184.058113 0.110553 BFGS: 9999 09:43:34 -184.012246 0.065036 BFGS: 10000 09:43:34 -184.029106 0.064485 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.131238675705608e-05 eV/Angstrom Maximum stress component: 0.0005574956482178076 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.16443782e-33 7.50009273e-01 2.50000000e-01] [0.00000000e+00 2.49990727e-01 7.50000000e-01] [5.00000000e-01 2.50009273e-01 2.50000000e-01] [5.00000000e-01 7.49990727e-01 7.50000000e-01] [3.33332838e-01 7.50005227e-01 2.50000000e-01] [6.66667162e-01 2.49994773e-01 7.50000000e-01] [6.66667162e-01 7.50005227e-01 2.50000000e-01] [3.33332838e-01 2.49994773e-01 7.50000000e-01] [8.33332838e-01 2.50005227e-01 2.50000000e-01] [1.66667162e-01 7.49994773e-01 7.50000000e-01] [1.66667162e-01 2.50005227e-01 2.50000000e-01] [8.33332838e-01 7.49994773e-01 7.50000000e-01]] cellpar = Cell([[20.513179499825057, -9.359576345416804e-36, 0.0], [-2.782443586383976e-35, 9.665748836492035, 0.0], [0.0, 0.0, 9.666011300576985]]) forces = [[ 2.05284346e-40 -7.13123868e-05 1.99888429e-24] [-2.05284346e-40 7.13123868e-05 -1.99888429e-24] [ 2.05284346e-40 -7.13123868e-05 -1.99888429e-24] [-2.05284346e-40 7.13123868e-05 1.99888429e-24] [ 2.49303544e-05 2.81544970e-05 0.00000000e+00] [-2.49303544e-05 -2.81544970e-05 0.00000000e+00] [-2.49303544e-05 2.81544970e-05 0.00000000e+00] [ 2.49303544e-05 -2.81544970e-05 0.00000000e+00] [ 2.49303544e-05 2.81544970e-05 1.99888429e-24] [-2.49303544e-05 -2.81544970e-05 -1.99888429e-24] [-2.49303544e-05 2.81544970e-05 -1.99888429e-24] [ 2.49303544e-05 -2.81544970e-05 1.99888429e-24]] stress = [5.57495648e-04 5.53801938e-04 5.54861622e-04 0.00000000e+00 0.00000000e+00 1.25088533e-39] energy per atom = -15.335758829815447 =============================================== 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.