element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_hR14_166_acd_ch Parameter names: ['a', 'c/a', 'x2', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0474855', '2.4682485', '0.62645831', '0.75524668', '0.75873255', '0.23286362'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.62645831] [0.5 0. 0.5 ] [0. 0. 0.75524668] [0.50862298 0.49137702 0.25010957]] spacegroup = 166 cell = [[6.0475, 0, 0], [-3.02375, 5.2372886293864, 0], [0, 0, 14.9267]] ========================================= Step Time Energy fmax BFGS: 0 01:12:41 -327.411543 8.4895 BFGS: 1 01:12:41 -334.314302 7.9518 BFGS: 2 01:12:41 -337.304549 8.0014 BFGS: 3 01:12:41 -339.439368 7.9628 BFGS: 4 01:12:41 -341.212623 7.9048 BFGS: 5 01:12:41 -342.779645 7.8305 BFGS: 6 01:12:41 -344.214985 7.7473 BFGS: 7 01:12:41 -345.557904 7.6581 BFGS: 8 01:12:41 -346.831880 7.5647 BFGS: 9 01:12:41 -348.052106 7.4711 BFGS: 10 01:12:41 -349.228813 7.3766 BFGS: 11 01:12:41 -350.369586 7.2756 BFGS: 12 01:12:41 -351.479606 7.1728 BFGS: 13 01:12:41 -352.562792 7.0685 BFGS: 14 01:12:41 -353.622140 6.9627 BFGS: 15 01:12:41 -354.660215 6.8563 BFGS: 16 01:12:41 -355.679025 6.7476 BFGS: 17 01:12:42 -356.679388 6.6375 BFGS: 18 01:12:42 -357.662341 6.5259 BFGS: 19 01:12:42 -358.628638 6.4128 BFGS: 20 01:12:42 -359.578790 6.2981 BFGS: 21 01:12:42 -360.513106 6.1817 BFGS: 22 01:12:42 -361.431719 6.0635 BFGS: 23 01:12:42 -362.334602 5.9433 BFGS: 24 01:12:42 -363.221588 5.8211 BFGS: 25 01:12:42 -364.092384 5.6966 BFGS: 26 01:12:42 -364.946862 5.5728 BFGS: 27 01:12:42 -365.784482 5.4480 BFGS: 28 01:12:42 -366.604700 5.3158 BFGS: 29 01:12:42 -367.406612 5.1809 BFGS: 30 01:12:42 -368.189623 5.0435 BFGS: 31 01:12:42 -368.953154 4.9023 BFGS: 32 01:12:42 -369.695771 4.7571 BFGS: 33 01:12:42 -370.416700 4.6083 BFGS: 34 01:12:42 -371.114950 4.4554 BFGS: 35 01:12:42 -371.789582 4.2984 BFGS: 36 01:12:42 -372.439607 4.1370 BFGS: 37 01:12:42 -373.064047 3.9710 BFGS: 38 01:12:42 -373.661913 3.8003 BFGS: 39 01:12:42 -374.232226 3.6246 BFGS: 40 01:12:42 -374.774012 3.4437 BFGS: 41 01:12:42 -375.286311 3.2576 BFGS: 42 01:12:42 -375.768179 3.0660 BFGS: 43 01:12:43 -376.218689 2.8688 BFGS: 44 01:12:43 -376.636935 2.6659 BFGS: 45 01:12:43 -377.022032 2.4571 BFGS: 46 01:12:43 -377.373120 2.2424 BFGS: 47 01:12:43 -377.689367 2.0217 BFGS: 48 01:12:43 -377.969969 1.7949 BFGS: 49 01:12:43 -378.214167 1.5620 BFGS: 50 01:12:43 -378.421243 1.3229 BFGS: 51 01:12:43 -378.590553 1.0780 BFGS: 52 01:12:43 -378.721547 0.8271 BFGS: 53 01:12:43 -378.813984 0.5742 BFGS: 54 01:12:43 -378.867849 0.3144 BFGS: 55 01:12:43 -378.884104 0.1689 BFGS: 56 01:12:43 -378.884727 0.1595 BFGS: 57 01:12:43 -378.891623 0.2627 BFGS: 58 01:12:43 -378.897576 0.4377 BFGS: 59 01:12:43 -378.905808 0.5873 BFGS: 60 01:12:43 -378.914921 0.7188 BFGS: 61 01:12:43 -378.924518 0.8486 BFGS: 62 01:12:43 -378.935533 0.9698 BFGS: 63 01:12:43 -378.945491 1.0867 BFGS: 64 01:12:43 -378.956310 1.2038 BFGS: 65 01:12:43 -378.972785 1.3184 BFGS: 66 01:12:43 -378.990160 1.4364 BFGS: 67 01:12:44 -379.007914 1.5538 BFGS: 68 01:12:44 -379.026734 1.6714 BFGS: 69 01:12:44 -379.047390 1.7770 BFGS: 70 01:12:44 -379.069484 1.8582 BFGS: 71 01:12:44 -379.108197 1.8832 BFGS: 72 01:12:44 -379.148200 1.8921 BFGS: 73 01:12:44 -379.189018 1.8971 BFGS: 74 01:12:44 -379.238481 1.8844 BFGS: 75 01:12:44 -379.299309 1.8292 BFGS: 76 01:12:44 -379.367908 1.7460 BFGS: 77 01:12:44 -379.442768 1.8129 BFGS: 78 01:12:44 -379.521855 1.9078 BFGS: 79 01:12:44 -379.590922 1.9541 BFGS: 80 01:12:44 -379.664063 1.9943 BFGS: 81 01:12:44 -379.741250 2.0268 BFGS: 82 01:12:44 -379.822327 2.0541 BFGS: 83 01:12:44 -379.906840 2.0772 BFGS: 84 01:12:44 -379.994423 2.0971 BFGS: 85 01:12:44 -380.084775 2.1145 BFGS: 86 01:12:44 -380.177657 2.1298 BFGS: 87 01:12:44 -380.272882 2.1435 BFGS: 88 01:12:44 -380.370302 2.1559 BFGS: 89 01:12:45 -380.469801 2.1673 BFGS: 90 01:12:45 -380.571289 2.1778 BFGS: 91 01:12:45 -380.674697 2.1877 BFGS: 92 01:12:45 -380.779971 2.1970 BFGS: 93 01:12:45 -380.887072 2.2060 BFGS: 94 01:12:45 -380.995972 2.2147 BFGS: 95 01:12:45 -381.106648 2.2231 BFGS: 96 01:12:45 -381.219089 2.2314 BFGS: 97 01:12:45 -381.333287 2.2396 BFGS: 98 01:12:45 -381.449238 2.2478 BFGS: 99 01:12:45 -381.567052 2.2558 BFGS: 100 01:12:45 -381.687791 2.2657 BFGS: 101 01:12:45 -381.809388 2.2738 BFGS: 102 01:12:45 -381.932781 2.2824 BFGS: 103 01:12:45 -382.058150 2.2972 BFGS: 104 01:12:45 -382.185143 2.3048 BFGS: 105 01:12:45 -382.314141 2.3133 BFGS: 106 01:12:45 -382.445121 2.3229 BFGS: 107 01:12:45 -382.578570 2.3329 BFGS: 108 01:12:45 -382.713433 2.3417 BFGS: 109 01:12:45 -382.852484 2.3547 BFGS: 110 01:12:45 -382.991693 2.3636 BFGS: 111 01:12:45 -383.133009 2.3738 BFGS: 112 01:12:46 -383.276084 2.3824 BFGS: 113 01:12:46 -383.421343 2.3930 BFGS: 114 01:12:46 -383.568264 2.4034 BFGS: 115 01:12:46 -383.717125 2.4140 BFGS: 116 01:12:46 -383.867879 2.4248 BFGS: 117 01:12:46 -384.020560 2.4356 BFGS: 118 01:12:46 -384.175164 2.4465 BFGS: 119 01:12:46 -384.331698 2.4576 BFGS: 120 01:12:46 -384.490161 2.4687 BFGS: 121 01:12:46 -384.650557 2.4799 BFGS: 122 01:12:46 -384.812941 2.4960 BFGS: 123 01:12:46 -384.977106 2.5066 BFGS: 124 01:12:46 -385.143360 2.5178 BFGS: 125 01:12:46 -385.311601 2.5290 BFGS: 126 01:12:46 -385.481783 2.5403 BFGS: 127 01:12:46 -385.653899 2.5517 BFGS: 128 01:12:46 -385.827937 2.5632 BFGS: 129 01:12:46 -386.003893 2.5747 BFGS: 130 01:12:46 -386.181762 2.5862 BFGS: 131 01:12:46 -386.361535 2.5977 BFGS: 132 01:12:46 -386.543208 2.6093 BFGS: 133 01:12:46 -386.726770 2.6209 BFGS: 134 01:12:46 -386.912215 2.6325 BFGS: 135 01:12:46 -387.099532 2.6440 BFGS: 136 01:12:47 -387.288711 2.6556 BFGS: 137 01:12:47 -387.479794 2.6729 BFGS: 138 01:12:47 -387.671648 2.6810 BFGS: 139 01:12:47 -387.866932 2.6937 BFGS: 140 01:12:47 -388.063302 2.7042 BFGS: 141 01:12:47 -388.262297 2.7254 BFGS: 142 01:12:47 -388.462399 2.7350 BFGS: 143 01:12:47 -388.664507 2.7457 BFGS: 144 01:12:47 -388.868469 2.7559 BFGS: 145 01:12:47 -389.074205 2.7664 BFGS: 146 01:12:47 -389.281698 2.7767 BFGS: 147 01:12:47 -389.490907 2.7871 BFGS: 148 01:12:47 -389.701822 2.7973 BFGS: 149 01:12:47 -389.914411 2.8075 BFGS: 150 01:12:47 -390.128943 2.8176 BFGS: 151 01:12:47 -390.347209 2.8301 BFGS: 152 01:12:47 -390.565692 2.8389 BFGS: 153 01:12:47 -390.787510 2.8523 BFGS: 154 01:12:47 -391.008687 2.8608 BFGS: 155 01:12:47 -391.232544 2.8717 BFGS: 156 01:12:47 -391.457200 2.8808 BFGS: 157 01:12:47 -391.684513 2.8916 BFGS: 158 01:12:47 -391.912322 2.9004 BFGS: 159 01:12:48 -392.142025 2.9101 BFGS: 160 01:12:48 -392.372746 2.9187 BFGS: 161 01:12:48 -392.605050 2.9276 BFGS: 162 01:12:48 -392.838519 2.9360 BFGS: 163 01:12:48 -393.073392 2.9442 BFGS: 164 01:12:48 -393.309452 2.9521 BFGS: 165 01:12:48 -393.546796 2.9599 BFGS: 166 01:12:48 -393.785299 2.9673 BFGS: 167 01:12:48 -394.024990 2.9744 BFGS: 168 01:12:48 -394.265786 2.9813 BFGS: 169 01:12:48 -394.507684 2.9879 BFGS: 170 01:12:48 -394.750620 2.9942 BFGS: 171 01:12:48 -394.994572 3.0002 BFGS: 172 01:12:48 -395.239486 3.0059 BFGS: 173 01:12:48 -395.485331 3.0113 BFGS: 174 01:12:48 -395.732228 3.0159 BFGS: 175 01:12:48 -395.980668 3.0216 BFGS: 176 01:12:48 -396.229156 3.0258 BFGS: 177 01:12:48 -396.478795 3.0303 BFGS: 178 01:12:48 -396.728734 3.0339 BFGS: 179 01:12:48 -396.979597 3.0376 BFGS: 180 01:12:48 -397.230807 3.0405 BFGS: 181 01:12:48 -397.482754 3.0433 BFGS: 182 01:12:49 -397.735023 3.0456 BFGS: 183 01:12:49 -397.987872 3.0475 BFGS: 184 01:12:49 -398.240981 3.0490 BFGS: 185 01:12:49 -398.494527 3.0501 BFGS: 186 01:12:49 -398.748499 3.0500 BFGS: 187 01:12:49 -399.005414 3.0539 BFGS: 188 01:12:49 -399.259011 3.0511 BFGS: 189 01:12:49 -399.516756 3.0558 BFGS: 190 01:12:49 -399.782233 3.0735 BFGS: 191 01:12:49 -400.048749 3.0942 BFGS: 192 01:12:49 -400.313968 3.1241 BFGS: 193 01:12:49 -400.577332 3.1504 BFGS: 194 01:12:49 -400.838975 3.1717 BFGS: 195 01:12:49 -401.098752 3.2002 BFGS: 196 01:12:49 -401.354940 3.2298 BFGS: 197 01:12:49 -401.605436 3.2740 BFGS: 198 01:12:49 -401.844080 3.3262 BFGS: 199 01:12:49 -402.063429 3.4203 BFGS: 200 01:12:49 -402.341742 3.4518 BFGS: 201 01:12:49 -402.606142 3.5204 BFGS: 202 01:12:49 -402.871827 3.5801 BFGS: 203 01:12:49 -403.142616 3.6464 BFGS: 204 01:12:49 -403.415579 3.7039 BFGS: 205 01:12:50 -403.683730 3.7667 BFGS: 206 01:12:50 -403.945763 3.8135 BFGS: 207 01:12:50 -404.207341 3.8550 BFGS: 208 01:12:50 -404.463233 3.8881 BFGS: 209 01:12:50 -404.716082 3.9183 BFGS: 210 01:12:50 -404.965395 3.9433 BFGS: 211 01:12:50 -405.211740 3.9643 BFGS: 212 01:12:50 -405.454850 3.9807 BFGS: 213 01:12:50 -405.694896 3.9932 BFGS: 214 01:12:50 -405.931913 4.0016 BFGS: 215 01:12:50 -406.166010 4.0106 BFGS: 216 01:12:50 -406.396837 4.0115 BFGS: 217 01:12:50 -406.625181 4.0091 BFGS: 218 01:12:50 -406.850659 4.0034 BFGS: 219 01:12:50 -407.073261 3.9946 BFGS: 220 01:12:50 -407.292978 3.9826 BFGS: 221 01:12:50 -407.510013 3.9730 BFGS: 222 01:12:50 -407.723970 3.9556 BFGS: 223 01:12:50 -407.935289 3.9351 BFGS: 224 01:12:50 -408.143619 3.9119 BFGS: 225 01:12:50 -408.348988 3.8862 BFGS: 226 01:12:50 -408.551359 3.8579 BFGS: 227 01:12:51 -408.750711 3.8272 BFGS: 228 01:12:51 -408.947014 3.7942 BFGS: 229 01:12:51 -409.140240 3.7589 BFGS: 230 01:12:51 -409.330360 3.7214 BFGS: 231 01:12:51 -409.517345 3.6817 BFGS: 232 01:12:51 -409.701167 3.6399 BFGS: 233 01:12:51 -409.881796 3.5961 BFGS: 234 01:12:51 -410.059206 3.5503 BFGS: 235 01:12:51 -410.233369 3.5025 BFGS: 236 01:12:51 -410.404260 3.4529 BFGS: 237 01:12:51 -410.571912 3.4014 BFGS: 238 01:12:51 -410.736294 3.3486 BFGS: 239 01:12:51 -410.897361 3.2939 BFGS: 240 01:12:51 -411.055051 3.2376 BFGS: 241 01:12:51 -411.209359 3.1797 BFGS: 242 01:12:51 -411.360265 3.1203 BFGS: 243 01:12:51 -411.507756 3.0593 BFGS: 244 01:12:51 -411.651819 2.9969 BFGS: 245 01:12:51 -411.792441 2.9331 BFGS: 246 01:12:51 -411.929614 2.8680 BFGS: 247 01:12:51 -412.063330 2.8016 BFGS: 248 01:12:51 -412.193585 2.7340 BFGS: 249 01:12:52 -412.320377 2.6652 BFGS: 250 01:12:52 -412.443703 2.5954 BFGS: 251 01:12:52 -412.563567 2.5245 BFGS: 252 01:12:52 -412.679973 2.4527 BFGS: 253 01:12:52 -412.792927 2.3800 BFGS: 254 01:12:52 -412.902462 2.3082 BFGS: 255 01:12:52 -413.008379 2.2339 BFGS: 256 01:12:52 -413.111056 2.1588 BFGS: 257 01:12:52 -413.210380 2.0833 BFGS: 258 01:12:52 -413.306319 2.0071 BFGS: 259 01:12:52 -413.398915 1.9306 BFGS: 260 01:12:52 -413.488183 1.8537 BFGS: 261 01:12:52 -413.574162 1.7765 BFGS: 262 01:12:52 -413.656882 1.6993 BFGS: 263 01:12:52 -413.736419 1.6214 BFGS: 264 01:12:52 -413.812774 1.5445 BFGS: 265 01:12:52 -413.886108 1.4671 BFGS: 266 01:12:52 -413.956339 1.3911 BFGS: 267 01:12:52 -414.023433 1.3152 BFGS: 268 01:12:52 -414.087591 1.2398 BFGS: 269 01:12:52 -414.148990 1.1730 BFGS: 270 01:12:53 -414.207732 1.0997 BFGS: 271 01:12:53 -414.265315 1.0271 BFGS: 272 01:12:53 -414.319463 0.9585 BFGS: 273 01:12:53 -414.371363 0.8904 BFGS: 274 01:12:53 -414.420790 0.8235 BFGS: 275 01:12:53 -414.468082 0.7583 BFGS: 276 01:12:53 -414.513340 0.6949 BFGS: 277 01:12:53 -414.556764 0.6336 BFGS: 278 01:12:53 -414.598615 0.5771 BFGS: 279 01:12:53 -414.639032 0.5205 BFGS: 280 01:12:53 -414.678253 0.4668 BFGS: 281 01:12:53 -414.716475 0.4161 BFGS: 282 01:12:53 -414.753988 0.4174 BFGS: 283 01:12:53 -414.791064 0.4246 BFGS: 284 01:12:53 -414.828007 0.4353 BFGS: 285 01:12:53 -414.865119 0.4497 BFGS: 286 01:12:53 -414.902690 0.4681 BFGS: 287 01:12:53 -414.941575 0.4888 BFGS: 288 01:12:53 -414.983064 0.5130 BFGS: 289 01:12:53 -415.029295 0.5343 BFGS: 290 01:12:53 -415.080730 0.5619 BFGS: 291 01:12:54 -415.139298 0.5912 BFGS: 292 01:12:54 -415.207025 0.6260 BFGS: 293 01:12:54 -415.286435 0.6661 BFGS: 294 01:12:54 -415.380569 0.7136 BFGS: 295 01:12:54 -415.493257 0.7697 BFGS: 296 01:12:54 -415.629437 0.8368 BFGS: 297 01:12:54 -415.795542 0.9175 BFGS: 298 01:12:54 -415.999766 1.0160 BFGS: 299 01:12:54 -416.253282 1.1365 BFGS: 300 01:12:54 -416.571204 1.2855 BFGS: 301 01:12:54 -416.974139 1.4707 BFGS: 302 01:12:54 -417.490361 1.7023 BFGS: 303 01:12:54 -418.158902 1.9944 BFGS: 304 01:12:54 -419.032757 2.3598 BFGS: 305 01:12:54 -420.181932 2.8662 BFGS: 306 01:12:54 -421.696385 3.5164 BFGS: 307 01:12:54 -423.676938 4.2785 BFGS: 308 01:12:54 -426.213771 5.1544 BFGS: 309 01:12:54 -429.308494 6.1209 BFGS: 310 01:12:54 -432.753440 7.1247 BFGS: 311 01:12:54 -435.972119 8.0347 BFGS: 312 01:12:55 -438.345251 8.7115 BFGS: 313 01:12:55 -439.748968 9.0818 BFGS: 314 01:12:55 -440.551630 9.2128 BFGS: 315 01:12:55 -441.101936 9.1424 BFGS: 316 01:12:55 -441.576386 9.0445 BFGS: 317 01:12:55 -442.010920 8.8506 BFGS: 318 01:12:55 -442.436612 8.6622 BFGS: 319 01:12:55 -442.856411 8.4439 BFGS: 320 01:12:55 -443.275059 8.2214 BFGS: 321 01:12:55 -443.692327 7.9935 BFGS: 322 01:12:55 -444.109253 7.7707 BFGS: 323 01:12:55 -444.526015 7.5438 BFGS: 324 01:12:55 -444.942308 7.3191 BFGS: 325 01:12:55 -445.358978 7.1026 BFGS: 326 01:12:55 -445.775933 6.8857 BFGS: 327 01:12:55 -446.194215 6.6736 BFGS: 328 01:12:55 -446.614525 6.4665 BFGS: 329 01:12:55 -447.037771 6.2655 BFGS: 330 01:12:55 -447.464670 6.0696 BFGS: 331 01:12:55 -447.895778 5.8786 BFGS: 332 01:12:55 -448.331604 5.6928 BFGS: 333 01:12:55 -448.772591 5.5116 BFGS: 334 01:12:56 -449.219179 5.3360 BFGS: 335 01:12:56 -449.671192 5.1651 BFGS: 336 01:12:56 -450.129007 4.9998 BFGS: 337 01:12:56 -450.591757 4.8372 BFGS: 338 01:12:56 -451.059021 4.6783 BFGS: 339 01:12:56 -451.530360 4.5228 BFGS: 340 01:12:56 -452.005332 4.3704 BFGS: 341 01:12:56 -452.483500 4.2210 BFGS: 342 01:12:56 -452.964438 4.0743 BFGS: 343 01:12:56 -453.447731 3.9301 BFGS: 344 01:12:56 -453.932975 3.8696 BFGS: 345 01:12:56 -454.419777 3.9161 BFGS: 346 01:12:56 -454.907759 3.9574 BFGS: 347 01:12:56 -455.396623 3.9965 BFGS: 348 01:12:56 -455.886262 4.0283 BFGS: 349 01:12:56 -456.376220 4.0557 BFGS: 350 01:12:56 -456.866869 4.0802 BFGS: 351 01:12:56 -457.357964 4.1141 BFGS: 352 01:12:56 -457.849226 4.1322 BFGS: 353 01:12:56 -458.340077 4.1480 BFGS: 354 01:12:56 -458.830404 4.1621 BFGS: 355 01:12:56 -459.320202 4.1752 BFGS: 356 01:12:56 -459.809560 4.1879 BFGS: 357 01:12:57 -460.298649 4.2010 BFGS: 358 01:12:57 -460.787719 4.2152 BFGS: 359 01:12:57 -461.277469 4.2339 BFGS: 360 01:12:57 -461.768215 4.2551 BFGS: 361 01:12:57 -462.259357 4.2777 BFGS: 362 01:12:57 -462.752395 4.3035 BFGS: 363 01:12:57 -463.247967 4.3330 BFGS: 364 01:12:57 -463.746606 4.3666 BFGS: 365 01:12:57 -464.248768 4.4044 BFGS: 366 01:12:57 -464.754950 4.4503 BFGS: 367 01:12:57 -465.265581 4.4964 BFGS: 368 01:12:57 -465.780968 4.5461 BFGS: 369 01:12:57 -466.295333 4.5985 BFGS: 370 01:12:57 -466.809737 4.6522 BFGS: 371 01:12:57 -467.324317 4.7059 BFGS: 372 01:12:57 -467.839147 4.7583 BFGS: 373 01:12:57 -468.354504 4.8128 BFGS: 374 01:12:57 -468.870427 4.8572 BFGS: 375 01:12:57 -469.386334 4.8945 BFGS: 376 01:12:57 -469.901781 4.9218 BFGS: 377 01:12:57 -470.416129 4.9359 BFGS: 378 01:12:57 -470.929376 4.9480 BFGS: 379 01:12:57 -471.439434 4.9298 BFGS: 380 01:12:58 -471.945164 4.8747 BFGS: 381 01:12:58 -472.443803 4.7819 BFGS: 382 01:12:58 -472.932109 4.6398 BFGS: 383 01:12:58 -473.405600 4.4322 BFGS: 384 01:12:58 -473.857844 4.1364 BFGS: 385 01:12:58 -474.279403 3.7252 BFGS: 386 01:12:58 -474.656189 3.1412 BFGS: 387 01:12:58 -474.966322 2.3216 BFGS: 388 01:12:58 -475.177594 1.8459 BFGS: 389 01:12:58 -475.259833 1.8950 BFGS: 390 01:12:58 -475.305308 1.9418 BFGS: 391 01:12:58 -475.514967 1.8956 BFGS: 392 01:12:58 -475.663695 1.6823 BFGS: 393 01:12:58 -475.801183 1.4087 BFGS: 394 01:12:58 -475.924564 1.0979 BFGS: 395 01:12:58 -476.024677 0.8049 BFGS: 396 01:12:58 -476.092302 0.5342 BFGS: 397 01:12:58 -476.117671 0.2325 BFGS: 398 01:12:58 -476.118135 0.2224 BFGS: 399 01:12:58 -476.118449 0.2086 BFGS: 400 01:12:58 -476.118521 0.2055 BFGS: 401 01:12:58 -476.118757 0.1942 BFGS: 402 01:12:58 -476.118838 0.1920 BFGS: 403 01:12:58 -476.119100 0.1875 BFGS: 404 01:12:59 -476.119532 0.1811 BFGS: 405 01:12:59 -476.120685 0.2125 BFGS: 406 01:12:59 -476.122914 0.2818 BFGS: 407 01:12:59 -476.126287 0.2841 BFGS: 408 01:12:59 -476.128995 0.1684 BFGS: 409 01:12:59 -476.129868 0.0421 BFGS: 410 01:12:59 -476.129957 0.0028 BFGS: 411 01:12:59 -476.129959 0.0004 BFGS: 412 01:12:59 -476.129959 0.0000 BFGS: 413 01:12:59 -476.129959 0.0000 BFGS: 414 01:12:59 -476.129959 0.0000 BFGS: 415 01:12:59 -476.129959 0.0000 BFGS: 416 01:12:59 -476.129959 0.0000 BFGS: 417 01:12:59 -476.129959 0.0000 Minimization converged after 417 steps. Maximum force component: 9.726578617818694e-09 eV/Angstrom Maximum stress component: 1.1769901250035666e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.10509794e-16 6.27028310e-30 5.65067396e-01] [6.02503902e-17 8.47937246e-17 4.34932604e-01] [6.66666667e-01 3.33333333e-01 8.98400730e-01] [6.66666667e-01 3.33333333e-01 7.68265937e-01] [3.33333333e-01 6.66666667e-01 2.31734063e-01] [3.33333333e-01 6.66666667e-01 1.01599270e-01] [5.00000000e-01 4.53389701e-30 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [1.10920844e-16 0.00000000e+00 7.61147038e-01] [3.59461954e-17 2.02578377e-30 2.38852962e-01] [6.66666667e-01 3.33333333e-01 9.44803712e-02] [6.66666667e-01 3.33333333e-01 5.72186295e-01] [3.33333333e-01 6.66666667e-01 4.27813705e-01] [3.33333333e-01 6.66666667e-01 9.05519629e-01] [5.73481470e-01 4.26518530e-01 2.43717845e-01] [5.73481470e-01 1.46962941e-01 2.43717845e-01] [8.53037059e-01 4.26518530e-01 2.43717845e-01] [4.26518530e-01 5.73481470e-01 7.56282155e-01] [1.46962941e-01 5.73481470e-01 7.56282155e-01] [4.26518530e-01 8.53037059e-01 7.56282155e-01] [2.40148137e-01 7.59851863e-01 5.77051178e-01] [2.40148137e-01 4.80296274e-01 5.77051178e-01] [5.19703726e-01 7.59851863e-01 5.77051178e-01] [9.31851963e-02 9.06814804e-01 8.96154888e-02] [8.13629607e-01 9.06814804e-01 8.96154888e-02] [9.31851963e-02 1.86370393e-01 8.96154888e-02] [9.06814804e-01 9.31851963e-02 9.10384511e-01] [9.06814804e-01 8.13629607e-01 9.10384511e-01] [1.86370393e-01 9.31851963e-02 9.10384511e-01] [7.59851863e-01 2.40148137e-01 4.22948822e-01] [4.80296274e-01 2.40148137e-01 4.22948822e-01] [7.59851863e-01 5.19703726e-01 4.22948822e-01]] cellpar = Cell([[4.721348006805552, 4.99531563922236e-16, -3.444924274512527e-15], [-2.3606740034027762, 4.088807314000594, -2.7532284872659377e-15], [-5.686715640689328e-15, -4.595258735612953e-15, 19.85614458423055]]) forces = [[-2.06915937e-31 -3.24413224e-45 1.39233211e-29] [-6.20747810e-31 -9.73239673e-45 4.17699632e-29] [-7.97516026e-45 -6.44447994e-45 2.78466421e-29] [-2.12152502e-25 -1.71446859e-25 7.40804474e-10] [ 2.12153950e-25 1.71459761e-25 -7.40804474e-10] [-2.12160364e-25 -1.71448293e-25 7.40804474e-10] [ 2.12147536e-25 1.71449726e-25 -7.40804474e-10] [-2.12152502e-25 -1.71449726e-25 7.40804474e-10] [ 2.12160778e-25 1.71449726e-25 -7.40804474e-10] [ 3.97278599e-29 -4.58737812e-29 2.12269909e-44] [-2.97958949e-29 5.73422265e-30 1.74041513e-29] [-7.28344098e-29 -1.14684453e-29 6.96166053e-30] [-7.11790823e-29 5.16080038e-29 6.96166053e-30] [ 2.64852399e-29 -5.73422265e-30 6.96166053e-30] [ 4.96598248e-29 -5.73422265e-29 2.65337386e-44] [ 3.97278599e-29 -4.58737812e-29 2.12269909e-44] [-2.97958949e-29 5.73422265e-30 1.39233211e-29] [-7.28344098e-29 -1.14684453e-29 1.39233211e-29] [-6.67002857e-25 -5.38976032e-25 2.32893772e-09] [ 6.67008444e-25 5.38977465e-25 -2.32893772e-09] [-6.66990856e-25 -5.38983916e-25 2.32893772e-09] [ 6.67003271e-25 5.38978182e-25 -2.32893772e-09] [-6.67002857e-25 -5.38977465e-25 2.32893772e-09] [ 6.67002857e-25 5.38977465e-25 -2.32893772e-09] [ 8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-1.23130930e-24 9.72657862e-09 3.97364501e-09] [-8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 3.18401307e-24 -9.72657862e-09 -3.97364501e-09] [ 8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-3.86202241e-24 9.72657862e-09 3.97364501e-09] [-8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 2.05848991e-24 -9.72657862e-09 -3.97364501e-09] [ 8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-2.05848991e-24 9.72657862e-09 3.97364501e-09] [-8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 2.05848991e-24 -9.72657862e-09 -3.97364501e-09]] stress = [ 1.17699013e-10 1.17699013e-10 4.14175003e-11 1.57188418e-25 -8.26256425e-26 -7.06511679e-26] energy per atom = -11.336427605594665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0