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 11:20:38 -239.887768 10.868656 BFGS: 1 11:20:38 -242.402149 10.884122 BFGS: 2 11:20:38 -244.380109 10.910490 BFGS: 3 11:20:38 -246.217854 10.933297 BFGS: 4 11:20:38 -247.996747 10.944415 BFGS: 5 11:20:38 -249.749261 10.950487 BFGS: 6 11:20:39 -251.488017 10.951114 BFGS: 7 11:20:39 -253.217902 10.945375 BFGS: 8 11:20:39 -254.940416 10.933542 BFGS: 9 11:20:39 -256.656127 10.916054 BFGS: 10 11:20:39 -258.361521 10.884022 BFGS: 11 11:20:39 -260.055037 10.841095 BFGS: 12 11:20:39 -261.734900 10.786500 BFGS: 13 11:20:39 -263.399820 10.719810 BFGS: 14 11:20:39 -265.049270 10.646538 BFGS: 15 11:20:40 -266.681475 10.556099 BFGS: 16 11:20:40 -268.298893 10.453150 BFGS: 17 11:20:40 -269.889359 10.339619 BFGS: 18 11:20:40 -271.447327 10.218108 BFGS: 19 11:20:40 -272.974029 10.168720 BFGS: 20 11:20:40 -274.469999 10.126297 BFGS: 21 11:20:41 -275.935925 10.083058 BFGS: 22 11:20:41 -277.370712 10.025599 BFGS: 23 11:20:41 -278.777926 9.963239 BFGS: 24 11:20:42 -280.157230 9.896197 BFGS: 25 11:20:42 -281.509015 9.828617 BFGS: 26 11:20:42 -282.834067 9.754598 BFGS: 27 11:20:42 -284.132160 9.678225 BFGS: 28 11:20:42 -285.403887 9.602709 BFGS: 29 11:20:43 -286.649123 9.522585 BFGS: 30 11:20:43 -287.867843 9.441170 BFGS: 31 11:20:43 -289.060648 9.361980 BFGS: 32 11:20:43 -290.227837 9.280340 BFGS: 33 11:20:43 -291.369413 9.199762 BFGS: 34 11:20:43 -292.486769 9.118426 BFGS: 35 11:20:44 -293.580065 9.047011 BFGS: 36 11:20:44 -294.647951 8.971922 BFGS: 37 11:20:44 -295.692598 8.898760 BFGS: 38 11:20:45 -296.715383 8.835822 BFGS: 39 11:20:45 -297.716869 8.772564 BFGS: 40 11:20:45 -298.699546 8.715121 BFGS: 41 11:20:45 -299.664923 8.670409 BFGS: 42 11:20:45 -300.612801 8.629018 BFGS: 43 11:20:45 -301.545854 8.595129 BFGS: 44 11:20:46 -302.465312 8.570595 BFGS: 45 11:20:46 -303.373412 8.558913 BFGS: 46 11:20:46 -304.272884 8.554022 BFGS: 47 11:20:47 -305.165827 8.559062 BFGS: 48 11:20:47 -306.055759 8.571673 BFGS: 49 11:20:47 -306.946269 8.587736 BFGS: 50 11:20:47 -307.839686 8.607772 BFGS: 51 11:20:48 -308.737620 8.641225 BFGS: 52 11:20:48 -309.639273 8.676845 BFGS: 53 11:20:48 -310.546841 8.710716 BFGS: 54 11:20:48 -311.463524 8.751987 BFGS: 55 11:20:48 -312.387061 8.799359 BFGS: 56 11:20:49 -313.322078 8.851620 BFGS: 57 11:20:49 -314.265595 8.918757 BFGS: 58 11:20:49 -315.216299 8.989818 BFGS: 59 11:20:49 -316.177651 9.082741 BFGS: 60 11:20:50 -317.147250 9.170396 BFGS: 61 11:20:50 -318.131193 9.260700 BFGS: 62 11:20:50 -319.123597 9.378279 BFGS: 63 11:20:50 -320.103748 9.509001 BFGS: 64 11:20:50 -321.134581 9.618331 BFGS: 65 11:20:50 -322.181046 9.758725 BFGS: 66 11:20:50 -323.249979 9.889203 BFGS: 67 11:20:50 -324.346697 10.069910 BFGS: 68 11:20:51 -325.464815 10.202530 BFGS: 69 11:20:51 -326.625723 10.424005 BFGS: 70 11:20:51 -327.783049 10.692415 BFGS: 71 11:20:51 -328.987124 10.840706 BFGS: 72 11:20:51 -330.226582 11.007396 BFGS: 73 11:20:51 -331.493375 11.160562 BFGS: 74 11:20:51 -332.775695 11.289894 BFGS: 75 11:20:52 -334.054857 11.382438 BFGS: 76 11:20:52 -335.317358 11.429645 BFGS: 77 11:20:52 -336.544370 11.414873 BFGS: 78 11:20:52 -337.717250 11.336619 BFGS: 79 11:20:52 -338.819256 11.165840 BFGS: 80 11:20:53 -339.844549 10.920351 BFGS: 81 11:20:53 -340.791844 10.614829 BFGS: 82 11:20:53 -341.664717 10.258243 BFGS: 83 11:20:53 -342.468436 9.867391 BFGS: 84 11:20:54 -343.208724 9.451988 BFGS: 85 11:20:54 -343.891144 9.032676 BFGS: 86 11:20:54 -344.520153 8.593884 BFGS: 87 11:20:54 -345.101395 8.160876 BFGS: 88 11:20:55 -345.638114 7.714970 BFGS: 89 11:20:55 -346.134683 7.270113 BFGS: 90 11:20:55 -346.595407 6.829460 BFGS: 91 11:20:55 -347.023903 6.394132 BFGS: 92 11:20:56 -347.423821 5.969687 BFGS: 93 11:20:56 -347.798401 5.907328 BFGS: 94 11:20:56 -348.150821 5.978560 BFGS: 95 11:20:57 -348.483813 6.068214 BFGS: 96 11:20:57 -348.800115 6.156261 BFGS: 97 11:20:57 -349.101488 6.244177 BFGS: 98 11:20:57 -349.390526 6.330931 BFGS: 99 11:20:57 -349.668353 6.415076 BFGS: 100 11:20:57 -349.937538 6.500926 BFGS: 101 11:20:58 -350.198222 6.586911 BFGS: 102 11:20:58 -350.452478 6.671420 BFGS: 103 11:20:58 -350.700337 6.772935 BFGS: 104 11:20:58 -350.943652 6.859979 BFGS: 105 11:20:58 -351.181896 6.944304 BFGS: 106 11:20:58 -351.416556 7.026828 BFGS: 107 11:20:59 -351.647169 7.109626 BFGS: 108 11:20:59 -351.874784 7.191365 BFGS: 109 11:20:59 -352.099507 7.272563 BFGS: 110 11:20:59 -352.321425 7.353156 BFGS: 111 11:20:59 -352.540463 7.433661 BFGS: 112 11:20:59 -352.757078 7.511197 BFGS: 113 11:20:59 -352.970948 7.590821 BFGS: 114 11:21:00 -353.182348 7.669505 BFGS: 115 11:21:00 -353.390733 7.748590 BFGS: 116 11:21:00 -353.596207 7.827294 BFGS: 117 11:21:00 -353.798485 7.906062 BFGS: 118 11:21:00 -353.997437 7.984680 BFGS: 119 11:21:00 -354.192760 8.060572 BFGS: 120 11:21:00 -354.384236 8.139493 BFGS: 121 11:21:00 -354.571764 8.218574 BFGS: 122 11:21:01 -354.754601 8.298380 BFGS: 123 11:21:01 -354.932798 8.378308 BFGS: 124 11:21:01 -355.105987 8.456524 BFGS: 125 11:21:01 -355.273687 8.537283 BFGS: 126 11:21:01 -355.435631 8.618658 BFGS: 127 11:21:01 -355.592089 8.700065 BFGS: 128 11:21:02 -355.741690 8.806787 BFGS: 129 11:21:02 -355.884989 8.955076 BFGS: 130 11:21:02 -356.021600 9.107789 BFGS: 131 11:21:03 -356.151730 9.256482 BFGS: 132 11:21:03 -356.275065 9.411422 BFGS: 133 11:21:03 -356.392098 9.568490 BFGS: 134 11:21:04 -356.502981 9.728276 BFGS: 135 11:21:04 -356.608606 9.885928 BFGS: 136 11:21:04 -356.709122 10.046108 BFGS: 137 11:21:05 -356.806876 10.201720 BFGS: 138 11:21:05 -356.900542 10.357877 BFGS: 139 11:21:05 -356.993504 10.497619 BFGS: 140 11:21:05 -357.085338 10.643228 BFGS: 141 11:21:05 -357.171799 10.746245 BFGS: 142 11:21:06 -357.254082 10.853334 BFGS: 143 11:21:06 -357.334933 10.918034 BFGS: 144 11:21:06 -357.415618 10.985387 BFGS: 145 11:21:07 -357.497431 11.022690 BFGS: 146 11:21:07 -357.578724 11.060840 BFGS: 147 11:21:07 -357.662401 11.073457 BFGS: 148 11:21:07 -357.747618 11.085938 BFGS: 149 11:21:07 -357.835090 11.075815 BFGS: 150 11:21:08 -357.924702 11.061375 BFGS: 151 11:21:08 -358.016549 11.033163 BFGS: 152 11:21:08 -358.110544 10.992384 BFGS: 153 11:21:09 -358.206408 10.950866 BFGS: 154 11:21:09 -358.304181 10.904484 BFGS: 155 11:21:09 -358.403247 10.852686 BFGS: 156 11:21:09 -358.503819 10.796913 BFGS: 157 11:21:09 -358.605714 10.736173 BFGS: 158 11:21:10 -358.708830 10.667457 BFGS: 159 11:21:10 -358.812660 10.601132 BFGS: 160 11:21:10 -358.917434 10.532424 BFGS: 161 11:21:10 -359.022956 10.461269 BFGS: 162 11:21:10 -359.129084 10.388440 BFGS: 163 11:21:11 -359.235679 10.313938 BFGS: 164 11:21:11 -359.342607 10.238401 BFGS: 165 11:21:11 -359.449739 10.161899 BFGS: 166 11:21:11 -359.556946 10.084955 BFGS: 167 11:21:11 -359.664201 10.007669 BFGS: 168 11:21:11 -359.771122 9.926804 BFGS: 169 11:21:11 -359.877825 9.850440 BFGS: 170 11:21:11 -359.984211 9.772305 BFGS: 171 11:21:12 -360.090154 9.697151 BFGS: 172 11:21:12 -360.195560 9.622768 BFGS: 173 11:21:12 -360.300330 9.549720 BFGS: 174 11:21:12 -360.404392 9.477929 BFGS: 175 11:21:12 -360.507673 9.407856 BFGS: 176 11:21:12 -360.610175 9.340786 BFGS: 177 11:21:12 -360.711650 9.274686 BFGS: 178 11:21:13 -360.812196 9.210623 BFGS: 179 11:21:13 -360.911791 9.148694 BFGS: 180 11:21:13 -361.010403 9.089184 BFGS: 181 11:21:13 -361.108022 9.031979 BFGS: 182 11:21:13 -361.204704 8.972063 BFGS: 183 11:21:13 -361.300096 8.921312 BFGS: 184 11:21:13 -361.394674 8.872052 BFGS: 185 11:21:14 -361.488281 8.826362 BFGS: 186 11:21:14 -361.580977 8.782492 BFGS: 187 11:21:14 -361.672763 8.742308 BFGS: 188 11:21:14 -361.763812 8.690600 BFGS: 189 11:21:14 -361.854133 8.654343 BFGS: 190 11:21:14 -361.943747 8.620371 BFGS: 191 11:21:14 -362.032548 8.590524 BFGS: 192 11:21:15 -362.120792 8.558922 BFGS: 193 11:21:15 -362.208349 8.534585 BFGS: 194 11:21:15 -362.295400 8.512164 BFGS: 195 11:21:15 -362.381980 8.492752 BFGS: 196 11:21:15 -362.468080 8.474903 BFGS: 197 11:21:15 -362.553765 8.460671 BFGS: 198 11:21:15 -362.639110 8.447160 BFGS: 199 11:21:15 -362.724528 8.437274 BFGS: 200 11:21:16 -362.809049 8.430310 BFGS: 201 11:21:16 -362.893891 8.423077 BFGS: 202 11:21:16 -362.978835 8.417738 BFGS: 203 11:21:16 -363.063697 8.412034 BFGS: 204 11:21:16 -363.148601 8.408584 BFGS: 205 11:21:16 -363.233518 8.406208 BFGS: 206 11:21:16 -363.318426 8.405100 BFGS: 207 11:21:16 -363.403345 8.404935 BFGS: 208 11:21:17 -363.488268 8.406073 BFGS: 209 11:21:17 -363.573218 8.407963 BFGS: 210 11:21:17 -363.658414 8.412486 BFGS: 211 11:21:17 -363.743342 8.415611 BFGS: 212 11:21:17 -363.828358 8.422139 BFGS: 213 11:21:17 -363.913499 8.426329 BFGS: 214 11:21:17 -363.998619 8.436489 BFGS: 215 11:21:17 -364.083838 8.441150 BFGS: 216 11:21:17 -364.169156 8.453585 BFGS: 217 11:21:17 -364.254577 8.457530 BFGS: 218 11:21:17 -364.339730 8.471777 BFGS: 219 11:21:17 -364.425087 8.478662 BFGS: 220 11:21:17 -364.510213 8.493017 BFGS: 221 11:21:17 -364.595438 8.502438 BFGS: 222 11:21:17 -364.680686 8.518463 BFGS: 223 11:21:18 -364.765582 8.530020 BFGS: 224 11:21:18 -364.850257 8.545601 BFGS: 225 11:21:18 -364.935034 8.558850 BFGS: 226 11:21:18 -365.019570 8.574542 BFGS: 227 11:21:18 -365.103985 8.589581 BFGS: 228 11:21:18 -365.188056 8.605475 BFGS: 229 11:21:18 -365.272201 8.608729 BFGS: 230 11:21:19 -365.355460 8.626999 BFGS: 231 11:21:19 -365.438668 8.642631 BFGS: 232 11:21:19 -365.521283 8.660126 BFGS: 233 11:21:19 -365.603436 8.675720 BFGS: 234 11:21:19 -365.685055 8.695306 BFGS: 235 11:21:19 -365.765776 8.714059 BFGS: 236 11:21:19 -365.845462 8.731249 BFGS: 237 11:21:19 -365.924477 8.749313 BFGS: 238 11:21:19 -366.002456 8.766102 BFGS: 239 11:21:20 -366.079255 8.784119 BFGS: 240 11:21:20 -366.154812 8.800534 BFGS: 241 11:21:20 -366.228812 8.818404 BFGS: 242 11:21:20 -366.301312 8.833812 BFGS: 243 11:21:20 -366.371600 8.852865 BFGS: 244 11:21:20 -366.440418 8.866659 BFGS: 245 11:21:20 -366.506922 8.882787 BFGS: 246 11:21:21 -366.570725 8.897847 BFGS: 247 11:21:21 -366.632306 8.913615 BFGS: 248 11:21:21 -366.691206 8.924075 BFGS: 249 11:21:21 -366.747234 8.938306 BFGS: 250 11:21:21 -366.800904 8.942741 BFGS: 251 11:21:21 -366.851497 8.959992 BFGS: 252 11:21:21 -366.904223 8.934128 BFGS: 253 11:21:21 -366.958278 8.971338 BFGS: 254 11:21:21 -367.025317 8.841567 BFGS: 255 11:21:21 -367.122607 8.848828 BFGS: 256 11:21:21 -367.190955 8.813711 BFGS: 257 11:21:22 -367.256646 8.803789 BFGS: 258 11:21:22 -367.320528 8.788746 BFGS: 259 11:21:22 -367.384926 8.782965 BFGS: 260 11:21:22 -367.449008 8.780708 BFGS: 261 11:21:22 -367.513499 8.785697 BFGS: 262 11:21:22 -367.577976 8.796733 BFGS: 263 11:21:22 -367.642339 8.815898 BFGS: 264 11:21:22 -367.706279 8.842963 BFGS: 265 11:21:22 -367.768286 8.877487 BFGS: 266 11:21:22 -367.829315 8.925676 BFGS: 267 11:21:22 -367.886512 8.982619 BFGS: 268 11:21:23 -367.937391 9.050742 BFGS: 269 11:21:23 -367.981693 9.121574 BFGS: 270 11:21:23 -368.019661 9.209150 BFGS: 271 11:21:23 -368.051280 9.289338 BFGS: 272 11:21:23 -368.076698 9.366925 BFGS: 273 11:21:23 -368.096916 9.436869 BFGS: 274 11:21:23 -368.109463 9.489574 BFGS: 275 11:21:23 -368.117830 9.481525 BFGS: 276 11:21:23 -368.126322 9.416203 BFGS: 277 11:21:23 -368.133243 9.322786 BFGS: 278 11:21:23 -368.137654 9.230855 BFGS: 279 11:21:23 -368.139816 9.181749 BFGS: 280 11:21:24 -368.140760 9.133243 BFGS: 281 11:21:24 -368.141256 9.154319 BFGS: 282 11:21:24 -368.141442 9.177504 BFGS: 283 11:21:24 -368.141443 9.177867 BFGS: 284 11:21:24 -368.141444 9.177690 BFGS: 285 11:21:24 -368.141444 9.177327 BFGS: 286 11:21:24 -368.141444 9.177088 BFGS: 287 11:21:24 -368.141444 9.176859 BFGS: 288 11:21:24 -368.141444 9.176792 BFGS: 289 11:21:24 -368.141444 9.176713 BFGS: 290 11:21:24 -368.141444 9.176704 BFGS: 291 11:21:24 -368.141444 9.176668 BFGS: 292 11:21:25 -368.141444 9.176632 BFGS: 293 11:21:25 -368.141445 9.176569 BFGS: 294 11:21:25 -368.141445 9.176474 BFGS: 295 11:21:25 -368.141447 9.176318 BFGS: 296 11:21:25 -368.141452 9.176067 BFGS: 297 11:21:25 -368.141465 9.175653 BFGS: 298 11:21:25 -368.141500 9.174968 BFGS: 299 11:21:25 -368.141590 9.173818 BFGS: 300 11:21:25 -368.141825 9.171845 BFGS: 301 11:21:25 -368.142441 9.168362 BFGS: 302 11:21:25 -368.144054 9.161962 BFGS: 303 11:21:25 -368.148272 9.149614 BFGS: 304 11:21:25 -368.159474 9.137332 BFGS: 305 11:21:26 -368.188652 9.095538 BFGS: 306 11:21:26 -368.255270 8.987647 BFGS: 307 11:21:26 -368.407941 8.787383 BFGS: 308 11:21:26 -368.555261 8.630342 BFGS: 309 11:21:26 -368.724282 8.467090 BFGS: 310 11:21:26 -368.892884 8.327083 BFGS: 311 11:21:26 -369.067689 8.197503 BFGS: 312 11:21:26 -369.232987 8.087951 BFGS: 313 11:21:26 -369.400085 7.990355 BFGS: 314 11:21:26 -369.560722 7.903115 BFGS: 315 11:21:26 -369.716957 7.915665 BFGS: 316 11:21:26 -369.866961 7.915980 BFGS: 317 11:21:26 -370.008486 7.909955 BFGS: 318 11:21:27 -370.143911 7.900798 BFGS: 319 11:21:27 -370.273196 7.890779 BFGS: 320 11:21:27 -370.399261 7.880231 BFGS: 321 11:21:27 -370.531247 7.868400 BFGS: 322 11:21:27 -370.664447 7.845433 BFGS: 323 11:21:27 -370.799433 7.825090 BFGS: 324 11:21:27 -370.936609 7.798220 BFGS: 325 11:21:27 -371.076655 7.768577 BFGS: 326 11:21:27 -371.219951 7.735631 BFGS: 327 11:21:27 -371.370640 7.695589 BFGS: 328 11:21:27 -371.522993 7.653155 BFGS: 329 11:21:27 -371.677403 7.608608 BFGS: 330 11:21:27 -371.834616 7.564349 BFGS: 331 11:21:28 -371.993700 7.515318 BFGS: 332 11:21:28 -372.154629 7.466023 BFGS: 333 11:21:28 -372.317355 7.415833 BFGS: 334 11:21:28 -372.482384 7.378952 BFGS: 335 11:21:28 -372.648720 7.356741 BFGS: 336 11:21:28 -372.816306 7.342764 BFGS: 337 11:21:28 -372.987438 7.316195 BFGS: 338 11:21:28 -373.162430 7.294226 BFGS: 339 11:21:28 -373.337965 7.270147 BFGS: 340 11:21:28 -373.513415 7.246348 BFGS: 341 11:21:28 -373.688218 7.223114 BFGS: 342 11:21:29 -373.862460 7.200748 BFGS: 343 11:21:29 -374.036075 7.179292 BFGS: 344 11:21:29 -374.208915 7.158777 BFGS: 345 11:21:29 -374.380771 7.139253 BFGS: 346 11:21:29 -374.551533 7.126114 BFGS: 347 11:21:29 -374.721763 7.109252 BFGS: 348 11:21:29 -374.890753 7.097560 BFGS: 349 11:21:29 -375.059636 7.081262 BFGS: 350 11:21:29 -375.226763 7.063077 BFGS: 351 11:21:29 -375.392678 7.047257 BFGS: 352 11:21:29 -375.557819 7.028248 BFGS: 353 11:21:29 -375.723100 7.006205 BFGS: 354 11:21:29 -375.888634 6.981030 BFGS: 355 11:21:29 -376.056204 6.977839 BFGS: 356 11:21:30 -376.231287 6.954470 BFGS: 357 11:21:30 -376.472349 6.941317 BFGS: 358 11:21:30 -376.692374 6.823436 BFGS: 359 11:21:30 -376.953450 6.693759 BFGS: 360 11:21:30 -377.267606 6.515582 BFGS: 361 11:21:30 -377.656043 6.259132 BFGS: 362 11:21:30 -378.079418 5.914575 BFGS: 363 11:21:30 -378.475385 5.526432 BFGS: 364 11:21:30 -378.838147 5.113941 BFGS: 365 11:21:30 -379.167700 4.692458 BFGS: 366 11:21:31 -379.459917 4.268714 BFGS: 367 11:21:31 -379.714337 3.852087 BFGS: 368 11:21:31 -379.931157 3.446402 BFGS: 369 11:21:31 -380.111500 3.059999 BFGS: 370 11:21:31 -380.257834 2.689110 BFGS: 371 11:21:31 -380.373893 2.339824 BFGS: 372 11:21:31 -380.464260 2.014811 BFGS: 373 11:21:31 -380.534677 1.718033 BFGS: 374 11:21:31 -380.590036 1.606198 BFGS: 375 11:21:31 -380.636610 1.810318 BFGS: 376 11:21:32 -380.676697 1.990489 BFGS: 377 11:21:32 -380.712380 2.151384 BFGS: 378 11:21:32 -380.744592 2.296112 BFGS: 379 11:21:32 -380.774257 2.425011 BFGS: 380 11:21:32 -380.800542 2.545877 BFGS: 381 11:21:32 -380.825426 2.654535 BFGS: 382 11:21:32 -380.847182 2.756904 BFGS: 383 11:21:32 -380.866984 2.851647 BFGS: 384 11:21:32 -380.884033 2.938813 BFGS: 385 11:21:32 -380.898419 3.019768 BFGS: 386 11:21:33 -380.909944 3.094982 BFGS: 387 11:21:33 -380.917293 3.141527 BFGS: 388 11:21:33 -380.923787 3.199644 BFGS: 389 11:21:33 -380.928947 3.212915 BFGS: 390 11:21:33 -380.937248 3.203871 BFGS: 391 11:21:33 -380.940531 3.176878 BFGS: 392 11:21:33 -380.942012 3.152690 BFGS: 393 11:21:33 -380.942667 3.135111 BFGS: 394 11:21:33 -380.942931 3.117882 BFGS: 395 11:21:33 -380.943042 3.106709 BFGS: 396 11:21:34 -380.943080 3.100898 BFGS: 397 11:21:34 -380.943104 3.095175 BFGS: 398 11:21:34 -380.943113 3.092953 BFGS: 399 11:21:34 -380.943120 3.091302 BFGS: 400 11:21:34 -380.943122 3.091278 BFGS: 401 11:21:34 -380.943124 3.091568 BFGS: 402 11:21:34 -380.943125 3.091756 BFGS: 403 11:21:34 -380.943133 3.092553 BFGS: 404 11:21:35 -380.943148 3.093556 BFGS: 405 11:21:35 -380.943192 3.095326 BFGS: 406 11:21:35 -380.943302 3.097965 BFGS: 407 11:21:35 -380.943624 3.101665 BFGS: 408 11:21:35 -380.944413 3.115833 BFGS: 409 11:21:35 -380.945614 3.120497 BFGS: 410 11:21:35 -380.955817 3.135550 BFGS: 411 11:21:35 -380.976722 3.129571 BFGS: 412 11:21:36 -381.014688 3.093986 BFGS: 413 11:21:36 -381.067620 3.041609 BFGS: 414 11:21:36 -381.137078 2.961163 BFGS: 415 11:21:36 -381.217440 2.865422 BFGS: 416 11:21:36 -381.306234 2.815086 BFGS: 417 11:21:36 -381.401875 2.801183 BFGS: 418 11:21:36 -381.502921 2.758900 BFGS: 419 11:21:36 -381.607135 2.694921 BFGS: 420 11:21:37 -381.713163 2.599019 BFGS: 421 11:21:37 -381.819351 2.492202 BFGS: 422 11:21:37 -381.924618 2.363775 BFGS: 423 11:21:37 -382.027240 2.217788 BFGS: 424 11:21:37 -382.125636 2.055522 BFGS: 425 11:21:37 -382.218329 1.878624 BFGS: 426 11:21:37 -382.303979 1.688392 BFGS: 427 11:21:37 -382.381381 1.483462 BFGS: 428 11:21:38 -382.448956 1.277266 BFGS: 429 11:21:38 -382.506797 1.055075 BFGS: 430 11:21:38 -382.553602 0.824284 BFGS: 431 11:21:38 -382.588718 0.580332 BFGS: 432 11:21:38 -382.611224 0.325242 BFGS: 433 11:21:38 -382.620248 0.050987 BFGS: 434 11:21:38 -382.620376 0.013836 BFGS: 435 11:21:38 -382.620386 0.007274 BFGS: 436 11:21:39 -382.620394 0.001979 BFGS: 437 11:21:39 -382.620394 0.000696 BFGS: 438 11:21:39 -382.620394 0.000133 BFGS: 439 11:21:39 -382.620394 0.000020 BFGS: 440 11:21:39 -382.620394 0.000006 BFGS: 441 11:21:39 -382.620394 0.000002 BFGS: 442 11:21:39 -382.620394 0.000000 BFGS: 443 11:21:39 -382.620394 0.000000 BFGS: 444 11:21:39 -382.620394 0.000000 BFGS: 445 11:21:39 -382.620394 0.000000 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