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 16:36:08 -242.465572 38.578699 BFGS: 1 16:36:08 -257.936951 35.811062 BFGS: 2 16:36:09 -263.292793 34.441441 BFGS: 3 16:36:09 -266.407987 34.874687 BFGS: 4 16:36:09 -268.322395 33.943228 BFGS: 5 16:36:09 -269.903536 31.568506 BFGS: 6 16:36:09 -271.831492 30.689661 BFGS: 7 16:36:09 -273.486442 29.870617 BFGS: 8 16:36:09 -274.943805 29.102348 BFGS: 9 16:36:09 -276.255048 29.857240 BFGS: 10 16:36:09 -277.148230 27.745041 BFGS: 11 16:36:09 -278.545370 27.086962 BFGS: 12 16:36:09 -279.778261 26.478852 BFGS: 13 16:36:09 -280.876967 25.916175 BFGS: 14 16:36:09 -281.859423 25.395491 BFGS: 15 16:36:09 -282.740121 24.913654 BFGS: 16 16:36:09 -283.529727 24.467624 BFGS: 17 16:36:09 -284.236305 24.054548 BFGS: 18 16:36:09 -284.867080 23.671564 BFGS: 19 16:36:09 -285.428477 23.315871 BFGS: 20 16:36:09 -285.926236 22.984787 BFGS: 21 16:36:09 -286.365529 22.675739 BFGS: 22 16:36:09 -286.751992 22.386343 BFGS: 23 16:36:09 -287.089917 22.114401 BFGS: 24 16:36:09 -287.383529 21.883089 BFGS: 25 16:36:09 -287.636318 21.740800 BFGS: 26 16:36:09 -287.852372 21.593299 BFGS: 27 16:36:09 -288.034679 21.441214 BFGS: 28 16:36:09 -288.185680 21.285154 BFGS: 29 16:36:09 -288.308129 21.125674 BFGS: 30 16:36:09 -288.404527 20.963234 BFGS: 31 16:36:09 -288.476520 20.798321 BFGS: 32 16:36:09 -288.526291 20.631317 BFGS: 33 16:36:09 -288.555234 20.462611 BFGS: 34 16:36:09 -288.564747 20.292532 BFGS: 35 16:36:10 -288.556307 20.121361 BFGS: 36 16:36:10 -288.531017 19.949364 BFGS: 37 16:36:10 -288.490149 19.776761 BFGS: 38 16:36:10 -288.434472 19.603781 BFGS: 39 16:36:10 -288.364693 19.253177 BFGS: 40 16:36:10 -288.325350 19.081174 BFGS: 41 16:36:10 -288.270922 18.908810 BFGS: 42 16:36:10 -288.202629 18.736302 BFGS: 43 16:36:10 -288.121108 18.563845 BFGS: 44 16:36:10 -288.027341 18.391596 BFGS: 45 16:36:10 -287.922107 18.219683 BFGS: 46 16:36:10 -287.805864 18.048237 BFGS: 47 16:36:10 -287.679156 17.877355 BFGS: 48 16:36:10 -287.542892 17.707123 BFGS: 49 16:36:10 -287.397450 17.537610 BFGS: 50 16:36:10 -287.243068 17.368900 BFGS: 51 16:36:10 -287.080366 17.201044 BFGS: 52 16:36:10 -286.909389 17.034096 BFGS: 53 16:36:10 -286.731153 16.868099 BFGS: 54 16:36:10 -286.545608 16.703093 BFGS: 55 16:36:10 -286.352788 16.539115 BFGS: 56 16:36:10 -286.153711 16.398394 BFGS: 57 16:36:10 -285.947585 16.265713 BFGS: 58 16:36:10 -285.736003 16.133832 BFGS: 59 16:36:10 -285.518638 16.002753 BFGS: 60 16:36:10 -285.295776 15.872448 BFGS: 61 16:36:10 -285.067376 15.742925 BFGS: 62 16:36:10 -284.833891 15.614166 BFGS: 63 16:36:10 -284.595126 15.486159 BFGS: 64 16:36:10 -284.351562 15.609201 BFGS: 65 16:36:10 -284.055235 15.226928 BFGS: 66 16:36:10 -283.806142 15.098604 BFGS: 67 16:36:10 -283.551742 14.971380 BFGS: 68 16:36:10 -283.291968 14.845154 BFGS: 69 16:36:10 -283.027357 14.719842 BFGS: 70 16:36:10 -282.758107 14.595387 BFGS: 71 16:36:10 -282.484501 14.471744 BFGS: 72 16:36:10 -282.206855 14.348882 BFGS: 73 16:36:10 -281.925216 14.226789 BFGS: 74 16:36:10 -281.639950 14.105440 BFGS: 75 16:36:10 -281.351088 13.984833 BFGS: 76 16:36:10 -281.058860 13.864963 BFGS: 77 16:36:11 -280.763185 13.745819 BFGS: 78 16:36:11 -280.464566 13.627414 BFGS: 79 16:36:11 -280.162549 13.509735 BFGS: 80 16:36:11 -279.858190 13.392787 BFGS: 81 16:36:11 -279.551049 13.276578 BFGS: 82 16:36:11 -279.241541 13.439483 BFGS: 83 16:36:11 -278.881822 13.040066 BFGS: 84 16:36:11 -278.572690 12.923217 BFGS: 85 16:36:11 -278.259885 12.807527 BFGS: 86 16:36:11 -277.943474 12.692881 BFGS: 87 16:36:11 -277.623366 12.579192 BFGS: 88 16:36:11 -277.300521 12.466404 BFGS: 89 16:36:11 -276.974875 12.354463 BFGS: 90 16:36:11 -276.646613 12.243336 BFGS: 91 16:36:11 -276.315659 12.133011 BFGS: 92 16:36:11 -275.981876 12.311892 BFGS: 93 16:36:11 -275.600245 11.908565 BFGS: 94 16:36:11 -275.270199 11.798055 BFGS: 95 16:36:11 -274.936310 11.979069 BFGS: 96 16:36:11 -274.552410 11.574384 BFGS: 97 16:36:11 -274.220834 11.464816 BFGS: 98 16:36:11 -273.884569 11.356462 BFGS: 99 16:36:11 -273.544107 11.249168 BFGS: 100 16:36:11 -273.199887 11.142835 BFGS: 101 16:36:11 -272.852278 11.037393 BFGS: 102 16:36:11 -272.501942 11.226517 BFGS: 103 16:36:12 -272.103100 10.823357 BFGS: 104 16:36:12 -271.757167 10.718589 BFGS: 105 16:36:12 -271.406810 10.614852 BFGS: 106 16:36:12 -271.052299 10.512041 BFGS: 107 16:36:12 -270.694487 10.410117 BFGS: 108 16:36:12 -270.333475 10.309016 BFGS: 109 16:36:12 -269.968854 10.101583 BFGS: 110 16:36:12 -269.621229 10.002989 BFGS: 111 16:36:12 -269.270180 9.905186 BFGS: 112 16:36:12 -268.915988 9.808126 BFGS: 113 16:36:12 -268.558464 9.711776 BFGS: 114 16:36:12 -268.198818 9.616172 BFGS: 115 16:36:12 -267.836676 9.521277 BFGS: 116 16:36:12 -267.472245 9.427094 BFGS: 117 16:36:12 -267.105723 9.333612 BFGS: 118 16:36:12 -266.736691 9.240840 BFGS: 119 16:36:12 -266.366286 9.148774 BFGS: 120 16:36:12 -265.994136 9.057420 BFGS: 121 16:36:12 -265.620290 8.966783 BFGS: 122 16:36:12 -265.244781 8.876840 BFGS: 123 16:36:13 -264.867940 8.787644 BFGS: 124 16:36:13 -264.489750 8.699167 BFGS: 125 16:36:13 -264.110292 8.611417 BFGS: 126 16:36:13 -263.729567 8.524396 BFGS: 127 16:36:13 -263.347782 8.438098 BFGS: 128 16:36:13 -262.964876 8.352534 BFGS: 129 16:36:13 -262.581006 8.267699 BFGS: 130 16:36:14 -262.196155 8.183594 BFGS: 131 16:36:14 -261.810444 8.100222 BFGS: 132 16:36:14 -261.423938 8.017579 BFGS: 133 16:36:14 -261.036641 7.935662 BFGS: 134 16:36:14 -260.648679 7.854474 BFGS: 135 16:36:14 -260.259999 7.774017 BFGS: 136 16:36:14 -259.870713 7.694284 BFGS: 137 16:36:14 -259.480763 7.615260 BFGS: 138 16:36:14 -259.090383 7.536971 BFGS: 139 16:36:14 -258.699544 7.459397 BFGS: 140 16:36:14 -258.308249 7.382544 BFGS: 141 16:36:15 -257.916566 7.306402 BFGS: 142 16:36:15 -257.524344 7.230944 BFGS: 143 16:36:15 -257.131963 7.156218 BFGS: 144 16:36:15 -256.738987 7.082179 BFGS: 145 16:36:15 -256.345933 7.008815 BFGS: 146 16:36:15 -255.952751 6.936192 BFGS: 147 16:36:15 -255.559352 6.864258 BFGS: 148 16:36:15 -255.165828 6.793006 BFGS: 149 16:36:15 -254.772117 6.722441 BFGS: 150 16:36:15 -254.378314 6.652550 BFGS: 151 16:36:15 -253.984438 6.583331 BFGS: 152 16:36:15 -253.590486 6.514780 BFGS: 153 16:36:15 -253.196220 6.446823 BFGS: 154 16:36:15 -252.802221 6.379599 BFGS: 155 16:36:15 -252.408097 6.312986 BFGS: 156 16:36:15 -252.013988 6.247035 BFGS: 157 16:36:15 -251.620073 6.181763 BFGS: 158 16:36:15 -251.226262 6.117127 BFGS: 159 16:36:15 -250.832506 6.053126 BFGS: 160 16:36:15 -250.438890 5.989750 BFGS: 161 16:36:15 -250.045403 5.926999 BFGS: 162 16:36:15 -249.652052 5.864864 BFGS: 163 16:36:15 -249.258721 5.803336 BFGS: 164 16:36:15 -248.865721 5.742423 BFGS: 165 16:36:15 -248.472805 5.682107 BFGS: 166 16:36:15 -248.080228 5.622389 BFGS: 167 16:36:15 -247.687867 5.563264 BFGS: 168 16:36:15 -247.295650 5.504720 BFGS: 169 16:36:15 -246.903820 5.446761 BFGS: 170 16:36:15 -246.512246 5.389380 BFGS: 171 16:36:15 -246.120594 5.230592 BFGS: 172 16:36:15 -245.742526 5.276918 BFGS: 173 16:36:16 -245.351215 5.119498 BFGS: 174 16:36:16 -244.973221 5.065032 BFGS: 175 16:36:16 -244.595019 5.011127 BFGS: 176 16:36:16 -244.216642 4.957770 BFGS: 177 16:36:16 -243.837913 4.904924 BFGS: 178 16:36:16 -243.459416 4.852629 BFGS: 179 16:36:16 -243.080883 4.800850 BFGS: 180 16:36:16 -242.702409 4.749578 BFGS: 181 16:36:16 -242.323998 4.698808 BFGS: 182 16:36:16 -241.945678 4.648535 BFGS: 183 16:36:16 -241.567463 4.598752 BFGS: 184 16:36:16 -241.189029 4.549351 BFGS: 185 16:36:16 -240.810914 4.430893 BFGS: 186 16:36:16 -240.441324 4.382917 BFGS: 187 16:36:16 -240.071842 4.335419 BFGS: 188 16:36:16 -239.702345 4.288391 BFGS: 189 16:36:16 -239.332939 4.241821 BFGS: 190 16:36:16 -238.963621 4.195708 BFGS: 191 16:36:17 -238.594183 4.150034 BFGS: 192 16:36:17 -238.225120 4.104817 BFGS: 193 16:36:17 -237.856246 4.060037 BFGS: 194 16:36:17 -237.487889 4.133108 BFGS: 195 16:36:17 -237.105468 3.971072 BFGS: 196 16:36:17 -236.737336 3.927470 BFGS: 197 16:36:17 -236.369205 3.884312 BFGS: 198 16:36:17 -236.001524 3.880877 BFGS: 199 16:36:17 -235.628853 3.678585 BFGS: 200 16:36:17 -235.274688 3.798759 BFGS: 201 16:36:17 -234.901776 3.598040 BFGS: 202 16:36:17 -234.546592 3.558616 BFGS: 203 16:36:17 -234.190936 3.519598 BFGS: 204 16:36:17 -233.834869 3.480974 BFGS: 205 16:36:17 -233.478488 3.442729 BFGS: 206 16:36:18 -233.121857 3.404854 BFGS: 207 16:36:18 -232.764758 3.367338 BFGS: 208 16:36:18 -232.408083 3.486454 BFGS: 209 16:36:18 -232.033398 3.400006 BFGS: 210 16:36:18 -231.664769 3.255506 BFGS: 211 16:36:18 -231.307042 3.219232 BFGS: 212 16:36:19 -230.949023 3.183312 BFGS: 213 16:36:19 -230.590805 3.147733 BFGS: 214 16:36:19 -230.232479 3.112489 BFGS: 215 16:36:19 -229.874041 3.077577 BFGS: 216 16:36:19 -229.515785 3.195241 BFGS: 217 16:36:19 -229.140850 3.008000 BFGS: 218 16:36:19 -228.781758 2.973913 BFGS: 219 16:36:19 -228.422517 2.940153 BFGS: 220 16:36:19 -228.063125 2.906711 BFGS: 221 16:36:19 -227.703484 2.683000 BFGS: 222 16:36:19 -227.363621 2.651216 BFGS: 223 16:36:20 -227.023424 2.619734 BFGS: 224 16:36:20 -226.683209 2.778131 BFGS: 225 16:36:20 -226.322330 2.746053 BFGS: 226 16:36:20 -225.961144 2.525422 BFGS: 227 16:36:20 -225.619163 2.494954 BFGS: 228 16:36:20 -225.276882 2.464772 BFGS: 229 16:36:20 -224.934604 2.622682 BFGS: 230 16:36:20 -224.571704 2.404459 BFGS: 231 16:36:21 -224.227767 2.374971 BFGS: 232 16:36:21 -223.883434 2.345761 BFGS: 233 16:36:21 -223.538845 2.316817 BFGS: 234 16:36:21 -223.193920 2.553185 BFGS: 235 16:36:21 -222.821339 2.258677 BFGS: 236 16:36:21 -222.474459 2.230327 BFGS: 237 16:36:21 -222.127534 2.387104 BFGS: 238 16:36:21 -221.760548 2.173712 BFGS: 239 16:36:21 -221.411151 2.288138 BFGS: 240 16:36:21 -221.047687 2.118058 BFGS: 241 16:36:21 -220.697251 2.090780 BFGS: 242 16:36:21 -220.346813 2.246699 BFGS: 243 16:36:21 -219.976535 2.036293 BFGS: 244 16:36:21 -219.623986 2.009622 BFGS: 245 16:36:22 -219.270521 2.116962 BFGS: 246 16:36:22 -218.904196 1.956480 BFGS: 247 16:36:22 -218.550355 2.111390 BFGS: 248 16:36:22 -218.176900 1.903993 BFGS: 249 16:36:22 -217.821304 2.058450 BFGS: 250 16:36:22 -217.446212 1.852203 BFGS: 251 16:36:22 -217.088276 1.826829 BFGS: 252 16:36:22 -216.730684 1.980643 BFGS: 253 16:36:22 -216.353765 1.776166 BFGS: 254 16:36:22 -215.993928 1.751337 BFGS: 255 16:36:22 -215.633909 1.726719 BFGS: 256 16:36:22 -215.273757 1.702313 BFGS: 257 16:36:22 -214.913839 1.855064 BFGS: 258 16:36:22 -214.535197 1.653588 BFGS: 259 16:36:22 -214.173245 1.629692 BFGS: 260 16:36:22 -213.811841 1.781725 BFGS: 261 16:36:22 -213.431802 1.582014 BFGS: 262 16:36:23 -213.067791 1.670419 BFGS: 263 16:36:23 -212.693807 1.535131 BFGS: 264 16:36:23 -212.329500 1.512090 BFGS: 265 16:36:23 -211.965351 1.489260 BFGS: 266 16:36:23 -211.601394 1.466641 BFGS: 267 16:36:23 -211.237672 1.444232 BFGS: 268 16:36:23 -210.874216 1.422033 BFGS: 269 16:36:23 -210.511051 1.400044 BFGS: 270 16:36:23 -210.148217 1.378263 BFGS: 271 16:36:23 -209.785725 1.356691 BFGS: 272 16:36:23 -209.423620 1.335325 BFGS: 273 16:36:24 -209.061448 1.412515 BFGS: 274 16:36:24 -208.691293 1.292970 BFGS: 275 16:36:24 -208.329260 1.272136 BFGS: 276 16:36:24 -207.967716 1.251511 BFGS: 277 16:36:24 -207.606705 1.231093 BFGS: 278 16:36:24 -207.246236 1.210882 BFGS: 279 16:36:24 -206.887137 1.190920 BFGS: 280 16:36:24 -206.529744 1.171227 BFGS: 281 16:36:24 -206.174097 1.151794 BFGS: 282 16:36:24 -205.819628 1.220689 BFGS: 283 16:36:24 -205.463539 1.113702 BFGS: 284 16:36:24 -205.114492 1.095087 BFGS: 285 16:36:24 -204.767017 1.076696 BFGS: 286 16:36:24 -204.420834 1.142371 BFGS: 287 16:36:24 -204.073044 1.040662 BFGS: 288 16:36:24 -203.731811 1.104813 BFGS: 289 16:36:24 -203.389048 1.005704 BFGS: 290 16:36:24 -203.053045 0.988601 BFGS: 291 16:36:24 -202.718706 0.971748 BFGS: 292 16:36:24 -202.385961 0.955114 BFGS: 293 16:36:24 -202.054238 1.015456 BFGS: 294 16:36:24 -201.721255 0.922489 BFGS: 295 16:36:24 -201.394532 0.981412 BFGS: 296 16:36:24 -201.066437 0.890820 BFGS: 297 16:36:24 -200.744910 0.875353 BFGS: 298 16:36:25 -200.424848 0.860087 BFGS: 299 16:36:25 -200.106279 0.845014 BFGS: 300 16:36:25 -199.789154 0.830138 BFGS: 301 16:36:25 -199.473251 0.815248 BFGS: 302 16:36:25 -199.159041 0.802303 BFGS: 303 16:36:25 -198.846113 0.790504 BFGS: 304 16:36:25 -198.535011 0.711388 BFGS: 305 16:36:25 -198.232458 0.699915 BFGS: 306 16:36:25 -197.931364 0.688570 BFGS: 307 16:36:25 -197.631714 0.677350 BFGS: 308 16:36:25 -197.333494 0.666254 BFGS: 309 16:36:25 -197.036703 0.655280 BFGS: 310 16:36:25 -196.741342 0.644427 BFGS: 311 16:36:25 -196.447398 0.633691 BFGS: 312 16:36:25 -196.154861 0.623073 BFGS: 313 16:36:25 -195.863356 0.688749 BFGS: 314 16:36:25 -195.569895 0.602266 BFGS: 315 16:36:25 -195.286228 0.592070 BFGS: 316 16:36:25 -195.003858 0.581979 BFGS: 317 16:36:25 -194.722792 0.571993 BFGS: 318 16:36:26 -194.443021 0.562110 BFGS: 319 16:36:26 -194.164243 0.552296 BFGS: 320 16:36:26 -193.887027 0.542617 BFGS: 321 16:36:26 -193.611097 0.533037 BFGS: 322 16:36:26 -193.336086 0.593196 BFGS: 323 16:36:26 -193.059271 0.514242 BFGS: 324 16:36:26 -192.791914 0.505021 BFGS: 325 16:36:26 -192.525718 0.495890 BFGS: 326 16:36:26 -192.260691 0.486849 BFGS: 327 16:36:26 -191.996807 0.477896 BFGS: 328 16:36:26 -191.733666 0.534524 BFGS: 329 16:36:26 -191.468852 0.460312 BFGS: 330 16:36:26 -191.212665 0.515830 BFGS: 331 16:36:27 -190.954622 0.443174 BFGS: 332 16:36:27 -190.705397 0.434749 BFGS: 333 16:36:27 -190.457113 0.426401 BFGS: 334 16:36:27 -190.209773 0.418130 BFGS: 335 16:36:27 -189.963376 0.409934 BFGS: 336 16:36:27 -189.717912 0.401814 BFGS: 337 16:36:27 -189.473378 0.393768 BFGS: 338 16:36:27 -189.229774 0.385795 BFGS: 339 16:36:28 -188.986618 0.436072 BFGS: 340 16:36:28 -188.741362 0.427658 BFGS: 341 16:36:28 -188.497447 0.362388 BFGS: 342 16:36:28 -188.261734 0.354730 BFGS: 343 16:36:28 -188.026861 0.347141 BFGS: 344 16:36:28 -187.792322 0.394620 BFGS: 345 16:36:28 -187.556154 0.332196 BFGS: 346 16:36:28 -187.327887 0.324827 BFGS: 347 16:36:28 -187.100384 0.317523 BFGS: 348 16:36:28 -186.873642 0.310282 BFGS: 349 16:36:29 -186.647143 0.354954 BFGS: 350 16:36:29 -186.418467 0.347257 BFGS: 351 16:36:29 -186.190987 0.288985 BFGS: 352 16:36:29 -185.971078 0.281997 BFGS: 353 16:36:29 -185.751858 0.275070 BFGS: 354 16:36:29 -185.533332 0.268202 BFGS: 355 16:36:29 -185.315518 0.261394 BFGS: 356 16:36:29 -185.098410 0.254642 BFGS: 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0.080993 BFGS: 9913 16:40:06 -183.132289 0.073779 BFGS: 9914 16:40:06 -182.785931 0.110521 BFGS: 9915 16:40:06 -182.989808 0.101408 BFGS: 9916 16:40:06 -183.337709 0.083611 BFGS: 9917 16:40:06 -183.180280 0.076126 BFGS: 9918 16:40:06 -182.827545 0.017116 BFGS: 9919 16:40:06 -182.701175 0.113681 BFGS: 9920 16:40:06 -182.807634 0.017087 BFGS: 9921 16:40:06 -182.791230 0.109589 BFGS: 9922 16:40:06 -182.805119 0.108951 BFGS: 9923 16:40:06 -183.139770 0.075383 BFGS: 9924 16:40:06 -183.000641 0.100027 BFGS: 9925 16:40:06 -183.079154 0.029375 BFGS: 9926 16:40:06 -183.061205 0.097274 BFGS: 9927 16:40:06 -183.074853 0.029718 BFGS: 9928 16:40:06 -183.071852 0.096798 BFGS: 9929 16:40:06 -183.074373 0.096686 BFGS: 9930 16:40:06 -183.431732 0.088850 BFGS: 9931 16:40:06 -183.262631 0.132193 BFGS: 9932 16:40:06 -182.939492 0.103718 BFGS: 9933 16:40:06 -183.080687 0.071770 BFGS: 9934 16:40:06 -183.021644 0.099794 BFGS: 9935 16:40:06 -183.055105 0.027770 BFGS: 9936 16:40:06 -183.047770 0.098505 BFGS: 9937 16:40:06 -183.053659 0.098219 BFGS: 9938 16:40:06 -183.368819 0.086708 BFGS: 9939 16:40:06 -183.222365 0.079092 BFGS: 9940 16:40:06 -182.906334 0.105283 BFGS: 9941 16:40:06 -183.085744 0.072153 BFGS: 9942 16:40:06 -183.011168 0.100218 BFGS: 9943 16:40:06 -183.053888 0.098179 BFGS: 9944 16:40:06 -183.376032 0.086828 BFGS: 9945 16:40:06 -183.226194 0.079173 BFGS: 9946 16:40:06 -182.902927 0.020443 BFGS: 9947 16:40:06 -182.771170 0.014516 BFGS: 9948 16:40:06 -182.421589 0.126343 BFGS: 9949 16:40:06 -182.725786 0.112917 BFGS: 9950 16:40:06 -183.073729 0.071227 BFGS: 9951 16:40:07 -182.934338 0.022242 BFGS: 9952 16:40:07 -182.864143 0.106510 BFGS: 9953 16:40:07 -182.921173 0.104049 BFGS: 9954 16:40:07 -183.285189 0.080962 BFGS: 9955 16:40:07 -183.124810 0.073646 BFGS: 9956 16:40:07 -182.754372 0.110929 BFGS: 9957 16:40:07 -182.972838 0.024356 BFGS: 9958 16:40:07 -182.930354 0.103355 BFGS: 9959 16:40:07 -182.964343 0.101904 BFGS: 9960 16:40:07 -183.334702 0.135455 BFGS: 9961 16:40:07 -183.122942 0.073787 BFGS: 9962 16:40:07 -182.860364 0.106150 BFGS: 9963 16:40:07 -183.013149 0.099732 BFGS: 9964 16:40:07 -183.391939 0.085785 BFGS: 9965 16:40:07 -183.217440 0.077975 BFGS: 9966 16:40:07 -182.836667 0.107027 BFGS: 9967 16:40:07 -183.054694 0.097975 BFGS: 9968 16:40:07 -183.440088 0.087744 BFGS: 9969 16:40:07 -183.259237 0.079722 BFGS: 9970 16:40:07 -182.873179 0.105457 BFGS: 9971 16:40:07 -183.091313 0.124189 BFGS: 9972 16:40:07 -182.971858 0.101341 BFGS: 9973 16:40:07 -183.024924 0.099148 BFGS: 9974 16:40:07 -183.413010 0.086518 BFGS: 9975 16:40:07 -183.233025 0.078599 BFGS: 9976 16:40:07 -182.843587 0.106543 BFGS: 9977 16:40:07 -183.065622 0.097475 BFGS: 9978 16:40:07 -183.459941 0.088380 BFGS: 9979 16:40:07 -183.273806 0.080259 BFGS: 9980 16:40:07 -182.878668 0.086305 BFGS: 9981 16:40:07 -182.489581 0.120734 BFGS: 9982 16:40:07 -182.710503 0.111698 BFGS: 9983 16:40:07 -183.096453 0.073047 BFGS: 9984 16:40:07 -182.940437 0.102255 BFGS: 9985 16:40:07 -183.030494 0.098576 BFGS: 9986 16:40:07 -183.424821 0.087221 BFGS: 9987 16:40:07 -183.241137 0.079216 BFGS: 9988 16:40:07 -182.846788 0.106039 BFGS: 9989 16:40:07 -183.070670 0.028891 BFGS: 9990 16:40:07 -183.021357 0.098956 BFGS: 9991 16:40:07 -183.059489 0.097417 BFGS: 9992 16:40:07 -183.461961 0.088545 BFGS: 9993 16:40:07 -183.271420 0.170766 BFGS: 9994 16:40:07 -182.952245 0.104079 BFGS: 9995 16:40:07 -183.071815 0.070348 BFGS: 9996 16:40:07 -183.022093 0.100649 BFGS: 9997 16:40:07 -183.050713 0.121086 BFGS: 9998 16:40:07 -183.034555 0.026111 BFGS: 9999 16:40:07 -183.030213 0.100061 BFGS: 10000 16:40:07 -183.033495 0.026179 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.324664113760161e-05 eV/Angstrom Maximum stress component: 0.00026623453735368413 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.80772193e-33 7.50074156e-01 2.50000000e-01] [5.83278591e-33 2.49925844e-01 7.50000000e-01] [5.00000000e-01 2.50074156e-01 2.50000000e-01] [5.00000000e-01 7.49925844e-01 7.50000000e-01] [3.33332578e-01 7.50079219e-01 2.50000000e-01] [6.66667422e-01 2.49920781e-01 7.50000000e-01] [6.66667422e-01 7.50079219e-01 2.50000000e-01] [3.33332578e-01 2.49920781e-01 7.50000000e-01] [8.33332578e-01 2.50079219e-01 2.50000000e-01] [1.66667422e-01 7.49920781e-01 7.50000000e-01] [1.66667422e-01 2.50079219e-01 2.50000000e-01] [8.33332578e-01 7.49920781e-01 7.50000000e-01]] cellpar = Cell([[20.526159794607352, 1.780326671284124e-35, 0.0], [5.0083323421931744e-37, 9.739875209150819, 0.0], [0.0, 0.0, 9.743409796016671]]) forces = [[ 1.55021426e-42 3.01475469e-05 4.02977984e-24] [-1.55021426e-42 -3.01475469e-05 -4.02977984e-24] [ 1.55021426e-42 3.01475469e-05 0.00000000e+00] [-1.55021426e-42 -3.01475469e-05 0.00000000e+00] [ 3.71313178e-05 -9.32466411e-05 0.00000000e+00] [-3.71313178e-05 9.32466411e-05 0.00000000e+00] [-3.71313178e-05 -9.32466411e-05 -4.02977984e-24] [ 3.71313178e-05 9.32466411e-05 4.02977984e-24] [ 3.71313178e-05 -9.32466411e-05 -8.05955968e-24] [-3.71313178e-05 9.32466411e-05 8.05955968e-24] [-3.71313178e-05 -9.32466411e-05 -4.02977984e-24] [ 3.71313178e-05 9.32466411e-05 4.02977984e-24]] stress = [-2.66234537e-04 -2.35755166e-04 -2.23396564e-04 0.00000000e+00 0.00000000e+00 7.70672730e-36] energy per atom = -15.252791290225359 =============================================== 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_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.