element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oC28_63_cf_acf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9479', '3.3182265', '3.3921775', '0.11999065', '0.46347516', '0.36826602', '0.075842041', '0.72857254', '0.11309983'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.11999065 0.25 ] [0. 0.36826602 0.07584204] [0. 0. 0. ] [0. 0.46347516 0.25 ] [0. 0.72857254 0.11309983]] spacegroup = 63 cell = [[2.9479, 0, 0], [0, 9.7818, 0], [0, 0, 9.9998]] ========================================= Step Time Energy fmax BFGS: 0 01:39:06 -239.887768 10.8687 BFGS: 1 01:39:06 -242.402149 10.8841 BFGS: 2 01:39:06 -244.380109 10.9105 BFGS: 3 01:39:06 -246.217854 10.9333 BFGS: 4 01:39:06 -247.996747 10.9444 BFGS: 5 01:39:06 -249.749261 10.9505 BFGS: 6 01:39:06 -251.488017 10.9511 BFGS: 7 01:39:06 -253.217902 10.9454 BFGS: 8 01:39:06 -254.940416 10.9335 BFGS: 9 01:39:06 -256.656127 10.9161 BFGS: 10 01:39:06 -258.361521 10.8840 BFGS: 11 01:39:06 -260.055037 10.8411 BFGS: 12 01:39:06 -261.734900 10.7865 BFGS: 13 01:39:06 -263.399820 10.7198 BFGS: 14 01:39:06 -265.049270 10.6465 BFGS: 15 01:39:06 -266.681475 10.5561 BFGS: 16 01:39:06 -268.298893 10.4531 BFGS: 17 01:39:06 -269.889359 10.3396 BFGS: 18 01:39:06 -271.447327 10.2181 BFGS: 19 01:39:06 -272.974029 10.1687 BFGS: 20 01:39:06 -274.469999 10.1263 BFGS: 21 01:39:06 -275.935925 10.0831 BFGS: 22 01:39:06 -277.370712 10.0256 BFGS: 23 01:39:06 -278.777926 9.9632 BFGS: 24 01:39:06 -280.157230 9.8962 BFGS: 25 01:39:06 -281.509015 9.8286 BFGS: 26 01:39:06 -282.834067 9.7546 BFGS: 27 01:39:06 -284.132160 9.6782 BFGS: 28 01:39:06 -285.403887 9.6027 BFGS: 29 01:39:06 -286.649123 9.5226 BFGS: 30 01:39:06 -287.867843 9.4412 BFGS: 31 01:39:07 -289.060648 9.3620 BFGS: 32 01:39:07 -290.227837 9.2803 BFGS: 33 01:39:07 -291.369413 9.1998 BFGS: 34 01:39:07 -292.486769 9.1184 BFGS: 35 01:39:07 -293.580065 9.0470 BFGS: 36 01:39:07 -294.647951 8.9719 BFGS: 37 01:39:07 -295.692598 8.8988 BFGS: 38 01:39:07 -296.715383 8.8358 BFGS: 39 01:39:07 -297.716869 8.7726 BFGS: 40 01:39:07 -298.699546 8.7151 BFGS: 41 01:39:07 -299.664923 8.6704 BFGS: 42 01:39:07 -300.612801 8.6290 BFGS: 43 01:39:07 -301.545854 8.5951 BFGS: 44 01:39:07 -302.465312 8.5706 BFGS: 45 01:39:07 -303.373412 8.5589 BFGS: 46 01:39:07 -304.272884 8.5540 BFGS: 47 01:39:07 -305.165827 8.5591 BFGS: 48 01:39:07 -306.055759 8.5717 BFGS: 49 01:39:07 -306.946269 8.5877 BFGS: 50 01:39:07 -307.839686 8.6078 BFGS: 51 01:39:07 -308.737620 8.6412 BFGS: 52 01:39:07 -309.639273 8.6768 BFGS: 53 01:39:07 -310.546841 8.7107 BFGS: 54 01:39:07 -311.463524 8.7520 BFGS: 55 01:39:07 -312.387061 8.7994 BFGS: 56 01:39:07 -313.322078 8.8516 BFGS: 57 01:39:07 -314.265595 8.9188 BFGS: 58 01:39:07 -315.216299 8.9898 BFGS: 59 01:39:07 -316.177651 9.0827 BFGS: 60 01:39:07 -317.147250 9.1704 BFGS: 61 01:39:07 -318.131193 9.2607 BFGS: 62 01:39:08 -319.123597 9.3783 BFGS: 63 01:39:08 -320.103748 9.5090 BFGS: 64 01:39:08 -321.134581 9.6183 BFGS: 65 01:39:08 -322.181046 9.7587 BFGS: 66 01:39:08 -323.249979 9.8892 BFGS: 67 01:39:08 -324.346697 10.0699 BFGS: 68 01:39:08 -325.464815 10.2025 BFGS: 69 01:39:08 -326.625723 10.4240 BFGS: 70 01:39:08 -327.783049 10.6924 BFGS: 71 01:39:08 -328.987124 10.8407 BFGS: 72 01:39:08 -330.226582 11.0074 BFGS: 73 01:39:08 -331.493375 11.1606 BFGS: 74 01:39:08 -332.775695 11.2899 BFGS: 75 01:39:08 -334.054857 11.3824 BFGS: 76 01:39:08 -335.317358 11.4296 BFGS: 77 01:39:08 -336.544370 11.4149 BFGS: 78 01:39:08 -337.717250 11.3366 BFGS: 79 01:39:08 -338.819256 11.1658 BFGS: 80 01:39:08 -339.844549 10.9204 BFGS: 81 01:39:08 -340.791844 10.6148 BFGS: 82 01:39:08 -341.664717 10.2582 BFGS: 83 01:39:08 -342.468436 9.8674 BFGS: 84 01:39:08 -343.208724 9.4520 BFGS: 85 01:39:08 -343.891144 9.0327 BFGS: 86 01:39:08 -344.520153 8.5939 BFGS: 87 01:39:08 -345.101395 8.1609 BFGS: 88 01:39:08 -345.638114 7.7150 BFGS: 89 01:39:08 -346.134683 7.2701 BFGS: 90 01:39:08 -346.595407 6.8295 BFGS: 91 01:39:08 -347.023903 6.3941 BFGS: 92 01:39:09 -347.423821 5.9697 BFGS: 93 01:39:09 -347.798401 5.9073 BFGS: 94 01:39:09 -348.150821 5.9786 BFGS: 95 01:39:09 -348.483813 6.0682 BFGS: 96 01:39:09 -348.800115 6.1563 BFGS: 97 01:39:09 -349.101488 6.2442 BFGS: 98 01:39:09 -349.390526 6.3309 BFGS: 99 01:39:09 -349.668353 6.4151 BFGS: 100 01:39:09 -349.937538 6.5009 BFGS: 101 01:39:09 -350.198222 6.5869 BFGS: 102 01:39:09 -350.452478 6.6714 BFGS: 103 01:39:09 -350.700337 6.7729 BFGS: 104 01:39:09 -350.943652 6.8600 BFGS: 105 01:39:09 -351.181896 6.9443 BFGS: 106 01:39:09 -351.416556 7.0268 BFGS: 107 01:39:09 -351.647169 7.1096 BFGS: 108 01:39:09 -351.874784 7.1914 BFGS: 109 01:39:09 -352.099507 7.2726 BFGS: 110 01:39:09 -352.321425 7.3532 BFGS: 111 01:39:09 -352.540463 7.4337 BFGS: 112 01:39:09 -352.757078 7.5112 BFGS: 113 01:39:09 -352.970948 7.5908 BFGS: 114 01:39:09 -353.182348 7.6695 BFGS: 115 01:39:09 -353.390733 7.7486 BFGS: 116 01:39:09 -353.596207 7.8273 BFGS: 117 01:39:09 -353.798485 7.9061 BFGS: 118 01:39:09 -353.997437 7.9847 BFGS: 119 01:39:09 -354.192760 8.0606 BFGS: 120 01:39:10 -354.384236 8.1395 BFGS: 121 01:39:10 -354.571764 8.2186 BFGS: 122 01:39:10 -354.754601 8.2984 BFGS: 123 01:39:10 -354.932798 8.3783 BFGS: 124 01:39:10 -355.105987 8.4565 BFGS: 125 01:39:10 -355.273687 8.5373 BFGS: 126 01:39:10 -355.435631 8.6187 BFGS: 127 01:39:10 -355.592089 8.7001 BFGS: 128 01:39:10 -355.741690 8.8068 BFGS: 129 01:39:10 -355.884989 8.9551 BFGS: 130 01:39:10 -356.021600 9.1078 BFGS: 131 01:39:10 -356.151730 9.2565 BFGS: 132 01:39:10 -356.275065 9.4114 BFGS: 133 01:39:10 -356.392098 9.5685 BFGS: 134 01:39:10 -356.502981 9.7283 BFGS: 135 01:39:10 -356.608606 9.8859 BFGS: 136 01:39:10 -356.709122 10.0461 BFGS: 137 01:39:10 -356.806876 10.2017 BFGS: 138 01:39:10 -356.900542 10.3579 BFGS: 139 01:39:10 -356.993504 10.4976 BFGS: 140 01:39:10 -357.085338 10.6432 BFGS: 141 01:39:10 -357.171799 10.7462 BFGS: 142 01:39:10 -357.254082 10.8533 BFGS: 143 01:39:10 -357.334933 10.9180 BFGS: 144 01:39:10 -357.415618 10.9854 BFGS: 145 01:39:10 -357.497431 11.0227 BFGS: 146 01:39:10 -357.578724 11.0608 BFGS: 147 01:39:11 -357.662401 11.0735 BFGS: 148 01:39:11 -357.747618 11.0859 BFGS: 149 01:39:11 -357.835090 11.0758 BFGS: 150 01:39:11 -357.924702 11.0614 BFGS: 151 01:39:11 -358.016549 11.0332 BFGS: 152 01:39:11 -358.110544 10.9924 BFGS: 153 01:39:11 -358.206408 10.9509 BFGS: 154 01:39:11 -358.304181 10.9045 BFGS: 155 01:39:11 -358.403247 10.8527 BFGS: 156 01:39:11 -358.503819 10.7969 BFGS: 157 01:39:11 -358.605714 10.7362 BFGS: 158 01:39:11 -358.708830 10.6675 BFGS: 159 01:39:11 -358.812660 10.6011 BFGS: 160 01:39:11 -358.917434 10.5324 BFGS: 161 01:39:11 -359.022956 10.4613 BFGS: 162 01:39:11 -359.129084 10.3884 BFGS: 163 01:39:11 -359.235679 10.3139 BFGS: 164 01:39:11 -359.342607 10.2384 BFGS: 165 01:39:11 -359.449739 10.1619 BFGS: 166 01:39:11 -359.556946 10.0850 BFGS: 167 01:39:11 -359.664201 10.0077 BFGS: 168 01:39:11 -359.771122 9.9268 BFGS: 169 01:39:11 -359.877825 9.8504 BFGS: 170 01:39:11 -359.984211 9.7723 BFGS: 171 01:39:11 -360.090154 9.6972 BFGS: 172 01:39:11 -360.195560 9.6228 BFGS: 173 01:39:11 -360.300330 9.5497 BFGS: 174 01:39:12 -360.404392 9.4779 BFGS: 175 01:39:12 -360.507673 9.4079 BFGS: 176 01:39:12 -360.610175 9.3408 BFGS: 177 01:39:12 -360.711650 9.2747 BFGS: 178 01:39:12 -360.812196 9.2106 BFGS: 179 01:39:12 -360.911791 9.1487 BFGS: 180 01:39:12 -361.010403 9.0892 BFGS: 181 01:39:12 -361.108022 9.0320 BFGS: 182 01:39:12 -361.204704 8.9721 BFGS: 183 01:39:12 -361.300096 8.9213 BFGS: 184 01:39:12 -361.394674 8.8721 BFGS: 185 01:39:12 -361.488281 8.8264 BFGS: 186 01:39:12 -361.580977 8.7825 BFGS: 187 01:39:12 -361.672763 8.7423 BFGS: 188 01:39:12 -361.763812 8.6906 BFGS: 189 01:39:12 -361.854133 8.6543 BFGS: 190 01:39:12 -361.943747 8.6204 BFGS: 191 01:39:12 -362.032548 8.5905 BFGS: 192 01:39:12 -362.120792 8.5589 BFGS: 193 01:39:12 -362.208349 8.5346 BFGS: 194 01:39:12 -362.295400 8.5122 BFGS: 195 01:39:12 -362.381980 8.4928 BFGS: 196 01:39:12 -362.468080 8.4749 BFGS: 197 01:39:12 -362.553765 8.4607 BFGS: 198 01:39:12 -362.639110 8.4472 BFGS: 199 01:39:12 -362.724528 8.4373 BFGS: 200 01:39:12 -362.809049 8.4303 BFGS: 201 01:39:13 -362.893891 8.4231 BFGS: 202 01:39:13 -362.978835 8.4177 BFGS: 203 01:39:13 -363.063697 8.4120 BFGS: 204 01:39:13 -363.148601 8.4086 BFGS: 205 01:39:13 -363.233518 8.4062 BFGS: 206 01:39:13 -363.318426 8.4051 BFGS: 207 01:39:13 -363.403345 8.4049 BFGS: 208 01:39:13 -363.488268 8.4061 BFGS: 209 01:39:13 -363.573218 8.4080 BFGS: 210 01:39:13 -363.658414 8.4125 BFGS: 211 01:39:13 -363.743342 8.4156 BFGS: 212 01:39:13 -363.828358 8.4221 BFGS: 213 01:39:13 -363.913499 8.4263 BFGS: 214 01:39:13 -363.998619 8.4365 BFGS: 215 01:39:13 -364.083838 8.4412 BFGS: 216 01:39:13 -364.169156 8.4536 BFGS: 217 01:39:13 -364.254577 8.4575 BFGS: 218 01:39:13 -364.339730 8.4718 BFGS: 219 01:39:13 -364.425087 8.4787 BFGS: 220 01:39:13 -364.510213 8.4930 BFGS: 221 01:39:13 -364.595438 8.5024 BFGS: 222 01:39:13 -364.680686 8.5185 BFGS: 223 01:39:13 -364.765582 8.5300 BFGS: 224 01:39:13 -364.850257 8.5456 BFGS: 225 01:39:13 -364.935034 8.5589 BFGS: 226 01:39:13 -365.019570 8.5745 BFGS: 227 01:39:13 -365.103985 8.5896 BFGS: 228 01:39:13 -365.188056 8.6055 BFGS: 229 01:39:14 -365.272201 8.6087 BFGS: 230 01:39:14 -365.355460 8.6270 BFGS: 231 01:39:14 -365.438668 8.6426 BFGS: 232 01:39:14 -365.521283 8.6601 BFGS: 233 01:39:14 -365.603436 8.6757 BFGS: 234 01:39:14 -365.685055 8.6953 BFGS: 235 01:39:14 -365.765776 8.7141 BFGS: 236 01:39:14 -365.845462 8.7312 BFGS: 237 01:39:14 -365.924477 8.7493 BFGS: 238 01:39:14 -366.002456 8.7661 BFGS: 239 01:39:14 -366.079255 8.7841 BFGS: 240 01:39:14 -366.154812 8.8005 BFGS: 241 01:39:14 -366.228812 8.8184 BFGS: 242 01:39:14 -366.301312 8.8338 BFGS: 243 01:39:14 -366.371600 8.8529 BFGS: 244 01:39:14 -366.440418 8.8667 BFGS: 245 01:39:14 -366.506922 8.8828 BFGS: 246 01:39:14 -366.570725 8.8978 BFGS: 247 01:39:14 -366.632306 8.9136 BFGS: 248 01:39:14 -366.691206 8.9241 BFGS: 249 01:39:14 -366.747234 8.9383 BFGS: 250 01:39:14 -366.800904 8.9427 BFGS: 251 01:39:14 -366.851497 8.9600 BFGS: 252 01:39:14 -366.904223 8.9341 BFGS: 253 01:39:14 -366.958278 8.9713 BFGS: 254 01:39:14 -367.025317 8.8416 BFGS: 255 01:39:14 -367.122607 8.8488 BFGS: 256 01:39:15 -367.190955 8.8137 BFGS: 257 01:39:15 -367.256646 8.8038 BFGS: 258 01:39:15 -367.320528 8.7887 BFGS: 259 01:39:15 -367.384926 8.7830 BFGS: 260 01:39:15 -367.449008 8.7807 BFGS: 261 01:39:15 -367.513499 8.7857 BFGS: 262 01:39:15 -367.577976 8.7967 BFGS: 263 01:39:15 -367.642339 8.8159 BFGS: 264 01:39:15 -367.706279 8.8430 BFGS: 265 01:39:15 -367.768286 8.8775 BFGS: 266 01:39:15 -367.829315 8.9257 BFGS: 267 01:39:15 -367.886512 8.9826 BFGS: 268 01:39:15 -367.937391 9.0507 BFGS: 269 01:39:15 -367.981693 9.1216 BFGS: 270 01:39:15 -368.019661 9.2091 BFGS: 271 01:39:15 -368.051280 9.2893 BFGS: 272 01:39:15 -368.076698 9.3669 BFGS: 273 01:39:15 -368.096916 9.4369 BFGS: 274 01:39:15 -368.109463 9.4896 BFGS: 275 01:39:15 -368.117830 9.4815 BFGS: 276 01:39:15 -368.126322 9.4162 BFGS: 277 01:39:15 -368.133243 9.3228 BFGS: 278 01:39:15 -368.137654 9.2309 BFGS: 279 01:39:15 -368.139816 9.1817 BFGS: 280 01:39:15 -368.140760 9.1332 BFGS: 281 01:39:15 -368.141256 9.1543 BFGS: 282 01:39:15 -368.141442 9.1775 BFGS: 283 01:39:16 -368.141443 9.1779 BFGS: 284 01:39:16 -368.141444 9.1777 BFGS: 285 01:39:16 -368.141444 9.1773 BFGS: 286 01:39:16 -368.141444 9.1771 BFGS: 287 01:39:16 -368.141444 9.1769 BFGS: 288 01:39:16 -368.141444 9.1768 BFGS: 289 01:39:16 -368.141444 9.1767 BFGS: 290 01:39:16 -368.141444 9.1767 BFGS: 291 01:39:16 -368.141444 9.1767 BFGS: 292 01:39:16 -368.141444 9.1766 BFGS: 293 01:39:16 -368.141445 9.1766 BFGS: 294 01:39:16 -368.141445 9.1765 BFGS: 295 01:39:16 -368.141447 9.1763 BFGS: 296 01:39:16 -368.141452 9.1761 BFGS: 297 01:39:16 -368.141465 9.1757 BFGS: 298 01:39:16 -368.141500 9.1750 BFGS: 299 01:39:16 -368.141590 9.1738 BFGS: 300 01:39:16 -368.141825 9.1718 BFGS: 301 01:39:16 -368.142441 9.1684 BFGS: 302 01:39:16 -368.144054 9.1620 BFGS: 303 01:39:16 -368.148272 9.1496 BFGS: 304 01:39:16 -368.159474 9.1373 BFGS: 305 01:39:16 -368.188652 9.0955 BFGS: 306 01:39:16 -368.255270 8.9876 BFGS: 307 01:39:16 -368.407941 8.7874 BFGS: 308 01:39:16 -368.555261 8.6303 BFGS: 309 01:39:17 -368.724282 8.4671 BFGS: 310 01:39:17 -368.892884 8.3271 BFGS: 311 01:39:17 -369.067689 8.1975 BFGS: 312 01:39:17 -369.232987 8.0880 BFGS: 313 01:39:17 -369.400085 7.9904 BFGS: 314 01:39:17 -369.560722 7.9031 BFGS: 315 01:39:17 -369.716957 7.9157 BFGS: 316 01:39:17 -369.866961 7.9160 BFGS: 317 01:39:17 -370.008486 7.9100 BFGS: 318 01:39:17 -370.143911 7.9008 BFGS: 319 01:39:17 -370.273196 7.8908 BFGS: 320 01:39:17 -370.399261 7.8802 BFGS: 321 01:39:17 -370.531247 7.8684 BFGS: 322 01:39:17 -370.664447 7.8454 BFGS: 323 01:39:17 -370.799433 7.8251 BFGS: 324 01:39:17 -370.936609 7.7982 BFGS: 325 01:39:17 -371.076655 7.7686 BFGS: 326 01:39:17 -371.219951 7.7356 BFGS: 327 01:39:17 -371.370640 7.6956 BFGS: 328 01:39:17 -371.522993 7.6532 BFGS: 329 01:39:17 -371.677403 7.6086 BFGS: 330 01:39:17 -371.834616 7.5643 BFGS: 331 01:39:17 -371.993700 7.5153 BFGS: 332 01:39:17 -372.154629 7.4660 BFGS: 333 01:39:17 -372.317355 7.4158 BFGS: 334 01:39:17 -372.482384 7.3790 BFGS: 335 01:39:17 -372.648720 7.3567 BFGS: 336 01:39:18 -372.816306 7.3428 BFGS: 337 01:39:18 -372.987438 7.3162 BFGS: 338 01:39:18 -373.162430 7.2942 BFGS: 339 01:39:18 -373.337965 7.2701 BFGS: 340 01:39:18 -373.513415 7.2463 BFGS: 341 01:39:18 -373.688218 7.2231 BFGS: 342 01:39:18 -373.862460 7.2007 BFGS: 343 01:39:18 -374.036075 7.1793 BFGS: 344 01:39:18 -374.208915 7.1588 BFGS: 345 01:39:18 -374.380771 7.1393 BFGS: 346 01:39:18 -374.551533 7.1261 BFGS: 347 01:39:18 -374.721763 7.1093 BFGS: 348 01:39:18 -374.890753 7.0976 BFGS: 349 01:39:18 -375.059636 7.0813 BFGS: 350 01:39:18 -375.226763 7.0631 BFGS: 351 01:39:18 -375.392678 7.0473 BFGS: 352 01:39:18 -375.557819 7.0282 BFGS: 353 01:39:18 -375.723100 7.0062 BFGS: 354 01:39:18 -375.888634 6.9810 BFGS: 355 01:39:18 -376.056204 6.9778 BFGS: 356 01:39:18 -376.231287 6.9545 BFGS: 357 01:39:18 -376.472349 6.9413 BFGS: 358 01:39:18 -376.692374 6.8234 BFGS: 359 01:39:18 -376.953450 6.6938 BFGS: 360 01:39:18 -377.267606 6.5156 BFGS: 361 01:39:18 -377.656043 6.2591 BFGS: 362 01:39:19 -378.079418 5.9146 BFGS: 363 01:39:19 -378.475385 5.5264 BFGS: 364 01:39:19 -378.838147 5.1139 BFGS: 365 01:39:19 -379.167700 4.6925 BFGS: 366 01:39:19 -379.459917 4.2687 BFGS: 367 01:39:19 -379.714337 3.8521 BFGS: 368 01:39:19 -379.931157 3.4464 BFGS: 369 01:39:19 -380.111500 3.0600 BFGS: 370 01:39:19 -380.257834 2.6891 BFGS: 371 01:39:19 -380.373893 2.3398 BFGS: 372 01:39:19 -380.464260 2.0148 BFGS: 373 01:39:19 -380.534677 1.7180 BFGS: 374 01:39:19 -380.590036 1.6062 BFGS: 375 01:39:19 -380.636610 1.8103 BFGS: 376 01:39:19 -380.676697 1.9905 BFGS: 377 01:39:19 -380.712380 2.1514 BFGS: 378 01:39:19 -380.744592 2.2961 BFGS: 379 01:39:19 -380.774257 2.4250 BFGS: 380 01:39:19 -380.800542 2.5459 BFGS: 381 01:39:19 -380.825426 2.6545 BFGS: 382 01:39:19 -380.847182 2.7569 BFGS: 383 01:39:19 -380.866984 2.8516 BFGS: 384 01:39:19 -380.884033 2.9388 BFGS: 385 01:39:19 -380.898419 3.0198 BFGS: 386 01:39:19 -380.909944 3.0950 BFGS: 387 01:39:19 -380.917293 3.1415 BFGS: 388 01:39:19 -380.923787 3.1996 BFGS: 389 01:39:19 -380.928947 3.2129 BFGS: 390 01:39:20 -380.937248 3.2039 BFGS: 391 01:39:20 -380.940531 3.1769 BFGS: 392 01:39:20 -380.942012 3.1527 BFGS: 393 01:39:20 -380.942667 3.1351 BFGS: 394 01:39:20 -380.942931 3.1179 BFGS: 395 01:39:20 -380.943042 3.1067 BFGS: 396 01:39:20 -380.943080 3.1009 BFGS: 397 01:39:20 -380.943104 3.0952 BFGS: 398 01:39:20 -380.943113 3.0930 BFGS: 399 01:39:20 -380.943120 3.0913 BFGS: 400 01:39:20 -380.943122 3.0913 BFGS: 401 01:39:20 -380.943124 3.0916 BFGS: 402 01:39:20 -380.943125 3.0918 BFGS: 403 01:39:20 -380.943133 3.0926 BFGS: 404 01:39:20 -380.943148 3.0936 BFGS: 405 01:39:20 -380.943192 3.0953 BFGS: 406 01:39:20 -380.943302 3.0980 BFGS: 407 01:39:20 -380.943624 3.1017 BFGS: 408 01:39:20 -380.944413 3.1158 BFGS: 409 01:39:20 -380.945614 3.1205 BFGS: 410 01:39:20 -380.955817 3.1355 BFGS: 411 01:39:20 -380.976722 3.1296 BFGS: 412 01:39:20 -381.014688 3.0940 BFGS: 413 01:39:20 -381.067620 3.0416 BFGS: 414 01:39:20 -381.137078 2.9612 BFGS: 415 01:39:20 -381.217440 2.8654 BFGS: 416 01:39:20 -381.306234 2.8151 BFGS: 417 01:39:21 -381.401875 2.8012 BFGS: 418 01:39:21 -381.502921 2.7589 BFGS: 419 01:39:21 -381.607135 2.6949 BFGS: 420 01:39:21 -381.713163 2.5990 BFGS: 421 01:39:21 -381.819351 2.4922 BFGS: 422 01:39:21 -381.924618 2.3638 BFGS: 423 01:39:21 -382.027240 2.2178 BFGS: 424 01:39:21 -382.125636 2.0555 BFGS: 425 01:39:21 -382.218329 1.8786 BFGS: 426 01:39:21 -382.303979 1.6884 BFGS: 427 01:39:21 -382.381381 1.4835 BFGS: 428 01:39:21 -382.448956 1.2773 BFGS: 429 01:39:21 -382.506797 1.0551 BFGS: 430 01:39:21 -382.553602 0.8243 BFGS: 431 01:39:21 -382.588718 0.5803 BFGS: 432 01:39:21 -382.611224 0.3252 BFGS: 433 01:39:21 -382.620248 0.0510 BFGS: 434 01:39:21 -382.620376 0.0138 BFGS: 435 01:39:21 -382.620386 0.0073 BFGS: 436 01:39:21 -382.620394 0.0020 BFGS: 437 01:39:21 -382.620394 0.0007 BFGS: 438 01:39:21 -382.620394 0.0001 BFGS: 439 01:39:21 -382.620394 0.0000 BFGS: 440 01:39:21 -382.620394 0.0000 BFGS: 441 01:39:21 -382.620394 0.0000 BFGS: 442 01:39:21 -382.620394 0.0000 BFGS: 443 01:39:21 -382.620394 0.0000 BFGS: 444 01:39:21 -382.620394 0.0000 BFGS: 445 01:39:22 -382.620394 0.0000 Minimization converged after 445 steps. Maximum force component: 9.79688939618223e-09 eV/Angstrom Maximum stress component: 3.6631095379979124e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.55375057e-01 2.50000000e-01] [3.36826371e-31 8.44624943e-01 7.50000000e-01] [5.00000000e-01 6.55375057e-01 2.50000000e-01] [5.00000000e-01 3.44624943e-01 7.50000000e-01] [7.74356904e-35 3.80067975e-01 5.59296382e-02] [0.00000000e+00 6.19932025e-01 5.55929638e-01] [9.90027963e-34 3.80067975e-01 4.44070362e-01] [0.00000000e+00 6.19932025e-01 9.44070362e-01] [5.00000000e-01 8.80067975e-01 5.59296382e-02] [5.00000000e-01 1.19932025e-01 5.55929638e-01] [5.00000000e-01 8.80067975e-01 4.44070362e-01] [5.00000000e-01 1.19932025e-01 9.44070362e-01] [1.72852100e-66 1.00000000e+00 4.44098092e-17] [1.72852100e-66 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.44098092e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.27539240e-35 5.35690279e-01 2.50000000e-01] [0.00000000e+00 4.64309721e-01 7.50000000e-01] [5.00000000e-01 3.56902790e-02 2.50000000e-01] [5.00000000e-01 9.64309721e-01 7.50000000e-01] [9.54775718e-38 7.70809678e-01 1.43892868e-01] [0.00000000e+00 2.29190322e-01 6.43892868e-01] [2.13497016e-35 7.70809678e-01 3.56107132e-01] [2.06467518e-35 2.29190322e-01 8.56107132e-01] [5.00000000e-01 2.70809678e-01 1.43892868e-01] [5.00000000e-01 7.29190322e-01 6.43892868e-01] [5.00000000e-01 2.70809678e-01 3.56107132e-01] [5.00000000e-01 7.29190322e-01 8.56107132e-01]] cellpar = Cell([[3.0042380798771906, 2.8666610568246262e-36, 0.0], [1.685569606765436e-35, 9.76366596785819, 0.0], [0.0, 0.0, 6.127761936440926]]) forces = [[ 5.92481493e-31 -9.79688940e-09 9.66790366e-30] [-5.92481493e-31 9.79688940e-09 -9.66790366e-30] [ 5.92481493e-31 -9.79688940e-09 9.66790366e-30] [-5.92481493e-31 9.79688940e-09 -9.66790366e-30] [ 5.92481493e-31 -2.28957016e-09 -3.64476102e-09] [-2.96240746e-31 2.28957016e-09 -3.64476102e-09] [-2.96240746e-31 -2.28957016e-09 3.64476102e-09] [ 2.96240746e-31 2.28957016e-09 3.64476102e-09] [-3.95264432e-45 -2.28957016e-09 -3.64476102e-09] [ 3.95264432e-45 2.28957016e-09 -3.64476102e-09] [-3.95264432e-45 -2.28957016e-09 3.64476102e-09] [ 3.95264432e-45 2.28957016e-09 3.64476102e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.96240746e-31 -2.36491142e-09 0.00000000e+00] [ 4.44361120e-31 2.36491142e-09 1.20848796e-30] [ 2.96240746e-31 -2.36491142e-09 -2.41697591e-30] [-4.44361120e-31 2.36491142e-09 2.41697591e-30] [ 2.96240746e-31 2.85366254e-09 -7.06405772e-10] [-2.96240746e-31 -2.85366254e-09 -7.06405772e-10] [-2.96240746e-31 2.85366254e-09 7.06405772e-10] [ 2.96240746e-31 -2.85366254e-09 7.06405772e-10] [ 2.96240746e-31 2.85366254e-09 -7.06405772e-10] [-2.96240746e-31 -2.85366254e-09 -7.06405772e-10] [-2.96240746e-31 2.85366254e-09 7.06405772e-10] [ 2.96240746e-31 -2.85366254e-09 7.06405772e-10]] stress = [-1.79253480e-10 -3.06837783e-10 3.66310954e-10 0.00000000e+00 0.00000000e+00 -5.28553782e-45] energy per atom = -13.665014080246623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0