element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_mP28_10_acehmno_2m2n2o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5614', '0.70451094', '0.70434742', '90.1726', '0.37389854', '0.75109717', '0.7590439', '0.98767972', '0.23806418', '0.4894185', '0.1183548', '0.74726632', '0.75416724', '0.98815327', '0.24707914', '0.48395959', '0.25124914', '0.7481416', '0.24665059', '0.0074964933', '0.76677982', '0.25555674', '0.48960413', '0.74751138', '0.24974757'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0.5 ] [0.5 0.5 0. ] [0.62610146 0. 0.87500429] [0.8816452 0.5 0.13437888] [0.74875086 0.7481416 0.50210027] [0.2409561 0. 0.25327638] [0.76193582 0. 0.27251732] [0.24583276 0.5 0.25767949] [0.75292086 0.5 0.26896127] [0.99250351 0.76677982 0.73694677] [0.51039587 0.74751138 0.2606483 ]] spacegroup = 10 cell = [[10.4868, 0, 0], [0, 6.0316, 0], [-3.4823805789774, 0, 4.9230414931383]] ========================================= Step Time Energy fmax BFGS: 0 16:07:12 -220.794799 8.4536 BFGS: 1 16:07:12 -225.721417 7.6599 BFGS: 2 16:07:12 -228.162547 7.6740 BFGS: 3 16:07:13 -229.954803 7.5998 BFGS: 4 16:07:13 -231.473468 7.4913 BFGS: 5 16:07:13 -232.836719 7.3629 BFGS: 6 16:07:13 -234.095316 7.2206 BFGS: 7 16:07:13 -235.275953 7.0698 BFGS: 8 16:07:13 -236.393963 6.9096 BFGS: 9 16:07:14 -237.460107 6.7421 BFGS: 10 16:07:14 -238.481809 6.5686 BFGS: 11 16:07:14 -239.464795 6.3899 BFGS: 12 16:07:14 -240.413350 6.2062 BFGS: 13 16:07:15 -241.330540 6.0178 BFGS: 14 16:07:15 -242.218548 5.8263 BFGS: 15 16:07:15 -243.078438 5.6296 BFGS: 16 16:07:15 -243.911364 5.4300 BFGS: 17 16:07:15 -244.717066 5.2231 BFGS: 18 16:07:16 -245.495120 5.0095 BFGS: 19 16:07:17 -246.244352 4.7889 BFGS: 20 16:07:17 -246.963036 4.5611 BFGS: 21 16:07:18 -247.649517 4.3255 BFGS: 22 16:07:18 -248.301383 4.0819 BFGS: 23 16:07:18 -248.917093 3.8283 BFGS: 24 16:07:19 -249.493357 3.5674 BFGS: 25 16:07:19 -250.029407 3.2929 BFGS: 26 16:07:19 -250.521036 3.0123 BFGS: 27 16:07:20 -250.969187 2.7161 BFGS: 28 16:07:20 -251.368994 2.4092 BFGS: 29 16:07:20 -251.720293 2.0891 BFGS: 30 16:07:21 -252.020558 1.7601 BFGS: 31 16:07:21 -252.269806 1.4235 BFGS: 32 16:07:21 -252.468116 1.0736 BFGS: 33 16:07:22 -252.619647 0.7105 BFGS: 34 16:07:22 -252.732610 0.4485 BFGS: 35 16:07:23 -252.822047 0.6676 BFGS: 36 16:07:23 -252.911745 1.0091 BFGS: 37 16:07:24 -253.019196 1.0265 BFGS: 38 16:07:25 -253.141601 1.4042 BFGS: 39 16:07:25 -253.374431 2.8257 BFGS: 40 16:07:26 -254.134179 3.0069 BFGS: 41 16:07:26 -255.104830 2.5410 BFGS: 42 16:07:27 -255.666385 3.3777 BFGS: 43 16:07:27 -256.941834 2.3128 BFGS: 44 16:07:28 -258.160765 2.9632 BFGS: 45 16:07:29 -259.368234 3.5827 BFGS: 46 16:07:29 -260.552445 4.1088 BFGS: 47 16:07:29 -261.700283 4.5424 BFGS: 48 16:07:30 -262.831970 4.8686 BFGS: 49 16:07:31 -263.964044 5.1502 BFGS: 50 16:07:31 -265.114459 5.3628 BFGS: 51 16:07:32 -266.111571 6.6001 BFGS: 52 16:07:33 -267.380140 7.4046 BFGS: 53 16:07:34 -268.718198 9.6619 BFGS: 54 16:07:34 -270.116511 10.9516 BFGS: 55 16:07:35 -271.678890 11.6229 BFGS: 56 16:07:35 -273.288788 11.7082 BFGS: 57 16:07:36 -274.809977 11.4457 BFGS: 58 16:07:36 -276.293081 11.1882 BFGS: 59 16:07:37 -277.866597 14.1160 BFGS: 60 16:07:37 -279.483688 18.5453 BFGS: 61 16:07:37 -281.133202 23.0032 BFGS: 62 16:07:38 -282.643636 24.4174 BFGS: 63 16:07:39 -284.068359 27.6626 BFGS: 64 16:07:39 -285.332028 23.2489 BFGS: 65 16:07:39 -286.483752 21.7821 BFGS: 66 16:07:40 -287.509067 19.7698 BFGS: 67 16:07:40 -288.486399 18.1060 BFGS: 68 16:07:40 -289.501484 15.8439 BFGS: 69 16:07:40 -291.484111 15.1928 BFGS: 70 16:07:41 -293.342062 13.8258 BFGS: 71 16:07:42 -295.398937 14.6245 BFGS: 72 16:07:43 -297.138331 15.1105 BFGS: 73 16:07:43 -298.763596 15.3918 BFGS: 74 16:07:43 -300.255790 15.7211 BFGS: 75 16:07:43 -301.844084 15.2357 BFGS: 76 16:07:43 -303.791814 14.4080 BFGS: 77 16:07:43 -304.985298 15.1998 BFGS: 78 16:07:43 -306.035270 15.7569 BFGS: 79 16:07:44 -307.190497 16.2528 BFGS: 80 16:07:44 -308.340233 16.6507 BFGS: 81 16:07:44 -309.480960 16.9250 BFGS: 82 16:07:44 -310.590144 16.9803 BFGS: 83 16:07:44 -311.802207 16.9418 BFGS: 84 16:07:44 -312.963717 16.8488 BFGS: 85 16:07:44 -314.114447 16.6848 BFGS: 86 16:07:45 -315.245907 16.5183 BFGS: 87 16:07:45 -316.363491 16.3474 BFGS: 88 16:07:45 -317.468918 16.1806 BFGS: 89 16:07:45 -318.567606 16.0122 BFGS: 90 16:07:45 -319.667990 16.7614 BFGS: 91 16:07:46 -320.778296 17.5026 BFGS: 92 16:07:46 -321.927850 18.3093 BFGS: 93 16:07:46 -323.054992 18.7133 BFGS: 94 16:07:46 -324.122209 19.2572 BFGS: 95 16:07:46 -325.156279 19.1993 BFGS: 96 16:07:47 -326.199526 19.5752 BFGS: 97 16:07:48 -327.261225 19.2249 BFGS: 98 16:07:48 -328.364118 18.9989 BFGS: 99 16:07:48 -329.472061 18.5315 BFGS: 100 16:07:49 -330.610557 17.8249 BFGS: 101 16:07:49 -331.818114 16.8792 BFGS: 102 16:07:50 -333.021771 15.9464 BFGS: 103 16:07:50 -334.245380 14.6851 BFGS: 104 16:07:50 -335.460819 13.3122 BFGS: 105 16:07:51 -336.504358 12.2883 BFGS: 106 16:07:51 -337.530932 11.2676 BFGS: 107 16:07:51 -338.482638 10.3401 BFGS: 108 16:07:51 -339.450236 9.8053 BFGS: 109 16:07:51 -340.381782 9.5300 BFGS: 110 16:07:51 -341.347523 9.3105 BFGS: 111 16:07:52 -342.325520 9.1944 BFGS: 112 16:07:52 -343.393078 9.0815 BFGS: 113 16:07:52 -344.367163 9.1508 BFGS: 114 16:07:53 -345.217708 10.3854 BFGS: 115 16:07:53 -345.942781 11.1533 BFGS: 116 16:07:54 -346.539862 11.6689 BFGS: 117 16:07:55 -347.044569 11.8418 BFGS: 118 16:07:55 -347.501936 12.0756 BFGS: 119 16:07:56 -347.927409 12.2427 BFGS: 120 16:07:56 -348.298285 12.4479 BFGS: 121 16:07:56 -348.646873 12.5966 BFGS: 122 16:07:57 -348.972638 12.7396 BFGS: 123 16:07:57 -349.292739 12.8994 BFGS: 124 16:07:57 -349.608082 12.9703 BFGS: 125 16:07:58 -349.923843 13.1267 BFGS: 126 16:07:58 -350.240340 13.1379 BFGS: 127 16:07:59 -350.559536 13.3278 BFGS: 128 16:07:59 -350.880337 13.7893 BFGS: 129 16:08:00 -351.203988 14.1806 BFGS: 130 16:08:00 -351.529162 14.6105 BFGS: 131 16:08:00 -351.856632 14.9803 BFGS: 132 16:08:01 -352.185967 15.3654 BFGS: 133 16:08:01 -352.517319 15.7046 BFGS: 134 16:08:02 -352.850453 16.0423 BFGS: 135 16:08:02 -353.186109 16.3324 BFGS: 136 16:08:03 -353.524267 16.5973 BFGS: 137 16:08:03 -353.864407 16.8382 BFGS: 138 16:08:04 -354.207415 17.0407 BFGS: 139 16:08:04 -354.552852 17.1871 BFGS: 140 16:08:05 -354.900865 17.3130 BFGS: 141 16:08:05 -355.251367 17.3871 BFGS: 142 16:08:05 -355.604068 17.4265 BFGS: 143 16:08:06 -355.959316 17.4209 BFGS: 144 16:08:07 -356.315014 17.3997 BFGS: 145 16:08:07 -356.671776 17.3313 BFGS: 146 16:08:07 -357.028475 17.2298 BFGS: 147 16:08:07 -357.384656 17.0882 BFGS: 148 16:08:08 -357.739144 16.9268 BFGS: 149 16:08:08 -358.091747 16.7457 BFGS: 150 16:08:09 -358.441937 16.5438 BFGS: 151 16:08:09 -358.788918 16.3292 BFGS: 152 16:08:10 -359.132440 16.1031 BFGS: 153 16:08:10 -359.471884 15.8743 BFGS: 154 16:08:11 -359.806636 15.6247 BFGS: 155 16:08:11 -360.136998 15.3858 BFGS: 156 16:08:11 -360.463319 15.1409 BFGS: 157 16:08:12 -360.785137 14.8979 BFGS: 158 16:08:12 -361.102505 14.6523 BFGS: 159 16:08:12 -361.415406 14.4057 BFGS: 160 16:08:12 -361.724548 14.1551 BFGS: 161 16:08:12 -362.029810 13.9024 BFGS: 162 16:08:12 -362.331566 13.6393 BFGS: 163 16:08:12 -362.630759 13.3707 BFGS: 164 16:08:13 -362.927302 13.0814 BFGS: 165 16:08:13 -363.222425 12.7898 BFGS: 166 16:08:13 -363.515384 12.4688 BFGS: 167 16:08:13 -363.807705 12.1496 BFGS: 168 16:08:14 -364.097240 11.7947 BFGS: 169 16:08:14 -364.386720 11.4458 BFGS: 170 16:08:14 -364.672451 11.0598 BFGS: 171 16:08:15 -364.957099 10.6735 BFGS: 172 16:08:15 -365.238073 10.2601 BFGS: 173 16:08:16 -365.516674 9.8336 BFGS: 174 16:08:16 -365.790642 9.3905 BFGS: 175 16:08:17 -366.060067 8.9285 BFGS: 176 16:08:17 -366.323960 8.4496 BFGS: 177 16:08:18 -366.581416 7.9478 BFGS: 178 16:08:18 -366.832134 7.4285 BFGS: 179 16:08:18 -367.074180 6.8836 BFGS: 180 16:08:18 -367.308400 6.7549 BFGS: 181 16:08:19 -367.532237 6.8057 BFGS: 182 16:08:19 -367.747707 6.8596 BFGS: 183 16:08:20 -367.951554 6.8926 BFGS: 184 16:08:20 -368.146980 6.9370 BFGS: 185 16:08:21 -368.329693 6.9486 BFGS: 186 16:08:21 -368.506542 6.9780 BFGS: 187 16:08:22 -368.670302 6.9616 BFGS: 188 16:08:23 -368.832219 6.9717 BFGS: 189 16:08:23 -368.984178 6.9368 BFGS: 190 16:08:24 -369.138008 6.9236 BFGS: 191 16:08:24 -369.289320 6.8767 BFGS: 192 16:08:24 -369.446308 6.8286 BFGS: 193 16:08:24 -369.607185 6.7650 BFGS: 194 16:08:24 -369.776940 6.6823 BFGS: 195 16:08:25 -369.951611 6.5832 BFGS: 196 16:08:25 -370.134143 6.4385 BFGS: 197 16:08:25 -370.321532 6.2659 BFGS: 198 16:08:25 -370.513236 6.0240 BFGS: 199 16:08:25 -370.706509 5.7508 BFGS: 200 16:08:25 -370.900726 5.4136 BFGS: 201 16:08:25 -371.095219 5.0765 BFGS: 202 16:08:26 -371.291838 4.7440 BFGS: 203 16:08:26 -371.494214 4.8225 BFGS: 204 16:08:27 -371.707026 5.7138 BFGS: 205 16:08:27 -371.930653 6.6561 BFGS: 206 16:08:27 -372.183490 7.7969 BFGS: 207 16:08:27 -372.447854 8.7644 BFGS: 208 16:08:28 -372.714157 9.7911 BFGS: 209 16:08:28 -372.971016 10.6874 BFGS: 210 16:08:28 -373.205356 11.5808 BFGS: 211 16:08:29 -374.017838 12.0982 BFGS: 212 16:08:29 -374.713234 12.6268 BFGS: 213 16:08:30 -375.396305 12.8988 BFGS: 214 16:08:30 -376.020259 14.5766 BFGS: 215 16:08:30 -376.576292 15.3880 BFGS: 216 16:08:31 -377.118398 15.7410 BFGS: 217 16:08:31 -377.644025 15.8137 BFGS: 218 16:08:32 -378.141934 15.7271 BFGS: 219 16:08:32 -378.627209 15.5264 BFGS: 220 16:08:32 -379.091882 15.2538 BFGS: 221 16:08:32 -379.553261 14.9018 BFGS: 222 16:08:32 -380.000749 14.4994 BFGS: 223 16:08:32 -380.442472 14.0370 BFGS: 224 16:08:32 -380.879118 13.5149 BFGS: 225 16:08:33 -381.306404 12.9523 BFGS: 226 16:08:33 -381.735402 12.3382 BFGS: 227 16:08:34 -382.150446 11.7034 BFGS: 228 16:08:34 -382.570012 11.0325 BFGS: 229 16:08:35 -382.975289 10.3630 BFGS: 230 16:08:35 -383.383387 9.7001 BFGS: 231 16:08:36 -383.777239 9.3515 BFGS: 232 16:08:36 -384.171641 9.3674 BFGS: 233 16:08:36 -384.554889 9.3737 BFGS: 234 16:08:37 -384.938521 9.3541 BFGS: 235 16:08:38 -385.315139 9.3301 BFGS: 236 16:08:38 -385.697161 9.2807 BFGS: 237 16:08:38 -386.073789 9.2204 BFGS: 238 16:08:38 -386.458491 9.1337 BFGS: 239 16:08:38 -386.840451 9.0347 BFGS: 240 16:08:38 -387.230457 8.9072 BFGS: 241 16:08:38 -387.620881 8.7579 BFGS: 242 16:08:38 -388.016756 8.9426 BFGS: 243 16:08:39 -388.412878 9.3489 BFGS: 244 16:08:39 -388.809186 9.7832 BFGS: 245 16:08:39 -389.205180 10.2028 BFGS: 246 16:08:39 -389.604841 10.6479 BFGS: 247 16:08:39 -390.008175 11.0818 BFGS: 248 16:08:39 -390.409707 11.5220 BFGS: 249 16:08:39 -390.825852 12.5222 BFGS: 250 16:08:39 -391.244177 13.6445 BFGS: 251 16:08:39 -391.685287 14.8757 BFGS: 252 16:08:39 -392.118648 16.2562 BFGS: 253 16:08:39 -392.590048 17.7197 BFGS: 254 16:08:39 -393.050310 19.3573 BFGS: 255 16:08:39 -393.555405 21.1087 BFGS: 256 16:08:39 -394.066449 22.9918 BFGS: 257 16:08:39 -394.619899 25.0057 BFGS: 258 16:08:39 -395.197955 27.1056 BFGS: 259 16:08:40 -395.818979 29.3653 BFGS: 260 16:08:40 -396.473960 31.6395 BFGS: 261 16:08:40 -397.183920 34.2180 BFGS: 262 16:08:41 -397.924832 36.5529 BFGS: 263 16:08:41 -398.731987 39.6929 BFGS: 264 16:08:41 -399.551646 41.5534 BFGS: 265 16:08:42 -400.422001 45.0284 BFGS: 266 16:08:42 -401.329841 45.7369 BFGS: 267 16:08:42 -402.355841 46.9161 BFGS: 268 16:08:42 -403.484442 45.9764 BFGS: 269 16:08:43 -404.692085 44.5799 BFGS: 270 16:08:43 -405.861939 42.0924 BFGS: 271 16:08:43 -406.932689 39.7330 BFGS: 272 16:08:43 -407.941542 36.6109 BFGS: 273 16:08:43 -408.879088 34.2524 BFGS: 274 16:08:43 -409.779860 30.6851 BFGS: 275 16:08:44 -410.624569 28.6458 BFGS: 276 16:08:44 -411.443742 25.2895 BFGS: 277 16:08:44 -412.231750 23.1816 BFGS: 278 16:08:44 -412.998040 20.5617 BFGS: 279 16:08:44 -413.748313 18.5877 BFGS: 280 16:08:44 -414.478981 16.5428 BFGS: 281 16:08:44 -415.196928 14.8848 BFGS: 282 16:08:44 -415.892657 13.2945 BFGS: 283 16:08:44 -416.575060 11.9632 BFGS: 284 16:08:44 -417.234810 10.7358 BFGS: 285 16:08:44 -417.878017 9.7016 BFGS: 286 16:08:44 -418.497371 8.7777 BFGS: 287 16:08:44 -419.102580 8.0113 BFGS: 288 16:08:44 -419.688532 7.3802 BFGS: 289 16:08:44 -420.241462 6.9374 BFGS: 290 16:08:45 -420.700973 6.6935 BFGS: 291 16:08:45 -421.090848 6.6217 BFGS: 292 16:08:45 -421.419555 6.6655 BFGS: 293 16:08:45 -421.703647 6.7782 BFGS: 294 16:08:46 -421.950280 6.9336 BFGS: 295 16:08:47 -422.170374 7.1021 BFGS: 296 16:08:47 -422.368635 7.2780 BFGS: 297 16:08:47 -422.552114 7.4392 BFGS: 298 16:08:47 -422.722812 7.6006 BFGS: 299 16:08:48 -422.885785 7.7366 BFGS: 300 16:08:48 -423.040071 7.8658 BFGS: 301 16:08:49 -423.191737 7.9643 BFGS: 302 16:08:50 -423.337067 8.0652 BFGS: 303 16:08:50 -423.481363 8.1321 BFGS: 304 16:08:50 -423.620532 8.2065 BFGS: 305 16:08:50 -423.759369 8.2426 BFGS: 306 16:08:51 -423.893656 8.2943 BFGS: 307 16:08:51 -424.028367 8.2980 BFGS: 308 16:08:52 -424.157845 8.3319 BFGS: 309 16:08:52 -424.288390 8.3007 BFGS: 310 16:08:52 -424.413353 8.3236 BFGS: 311 16:08:53 -424.539695 8.2560 BFGS: 312 16:08:53 -424.660135 8.2651 BFGS: 313 16:08:54 -424.781912 8.1635 BFGS: 314 16:08:54 -424.898707 8.1579 BFGS: 315 16:08:55 -425.016881 8.0293 BFGS: 316 16:08:55 -425.131807 8.0064 BFGS: 317 16:08:56 -425.248449 7.8487 BFGS: 318 16:08:56 -425.364094 7.8116 BFGS: 319 16:08:56 -425.475586 7.6228 BFGS: 320 16:08:57 -425.573804 7.5926 BFGS: 321 16:08:57 -425.661734 7.4154 BFGS: 322 16:08:57 -425.744949 7.3884 BFGS: 323 16:08:58 -425.823042 7.2095 BFGS: 324 16:08:58 -425.898632 7.1671 BFGS: 325 16:08:58 -425.970284 6.9773 BFGS: 326 16:08:59 -426.039628 6.8949 BFGS: 327 16:08:59 -426.105296 6.6987 BFGS: 328 16:08:59 -426.169247 6.5649 BFGS: 329 16:08:59 -426.230839 6.3644 BFGS: 330 16:08:59 -426.292017 6.1846 BFGS: 331 16:09:00 -426.352954 5.9756 BFGS: 332 16:09:00 -426.415124 5.7535 BFGS: 333 16:09:00 -426.479105 5.5219 BFGS: 334 16:09:01 -426.545842 5.2670 BFGS: 335 16:09:01 -426.615019 5.0092 BFGS: 336 16:09:01 -426.685887 4.7189 BFGS: 337 16:09:01 -426.756578 4.4783 BFGS: 338 16:09:02 -426.824887 4.1947 BFGS: 339 16:09:02 -426.881286 4.4784 BFGS: 340 16:09:02 -426.931327 4.5166 BFGS: 341 16:09:02 -426.985112 4.2970 BFGS: 342 16:09:02 -427.044125 3.9086 BFGS: 343 16:09:03 -427.091433 4.4802 BFGS: 344 16:09:03 -427.154270 4.8687 BFGS: 345 16:09:03 -427.211862 5.4871 BFGS: 346 16:09:03 -427.261406 5.5671 BFGS: 347 16:09:03 -427.307224 5.7831 BFGS: 348 16:09:04 -427.347357 5.7492 BFGS: 349 16:09:04 -427.379769 5.8272 BFGS: 350 16:09:04 -427.398467 5.7049 BFGS: 351 16:09:05 -427.418154 5.7571 BFGS: 352 16:09:05 -427.448750 5.7485 BFGS: 353 16:09:05 -427.477822 5.8844 BFGS: 354 16:09:05 -427.509920 5.9817 BFGS: 355 16:09:05 -427.545819 6.1124 BFGS: 356 16:09:06 -427.585763 6.1958 BFGS: 357 16:09:06 -427.629229 6.2621 BFGS: 358 16:09:06 -427.675266 6.2933 BFGS: 359 16:09:06 -427.721174 6.3049 BFGS: 360 16:09:07 -427.767142 6.2978 BFGS: 361 16:09:07 -427.813296 6.2807 BFGS: 362 16:09:08 -427.859633 6.2549 BFGS: 363 16:09:08 -427.906239 6.2243 BFGS: 364 16:09:08 -427.952826 6.1883 BFGS: 365 16:09:08 -427.999426 6.1505 BFGS: 366 16:09:09 -428.046001 6.1106 BFGS: 367 16:09:09 -428.092396 6.0691 BFGS: 368 16:09:10 -428.138604 6.0262 BFGS: 369 16:09:10 -428.184693 6.0197 BFGS: 370 16:09:10 -428.230727 6.0709 BFGS: 371 16:09:10 -428.276631 6.1188 BFGS: 372 16:09:11 -428.322275 6.1647 BFGS: 373 16:09:11 -428.367720 6.2083 BFGS: 374 16:09:12 -428.412900 6.2506 BFGS: 375 16:09:12 -428.457851 6.2916 BFGS: 376 16:09:12 -428.502694 6.3320 BFGS: 377 16:09:13 -428.547628 6.3709 BFGS: 378 16:09:13 -428.592754 6.4086 BFGS: 379 16:09:13 -428.638324 6.4445 BFGS: 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BFGS: 690 16:10:06 -474.934553 8.8624 BFGS: 691 16:10:06 -475.390541 8.7681 BFGS: 692 16:10:06 -475.830160 8.5944 BFGS: 693 16:10:06 -476.251569 8.3396 BFGS: 694 16:10:07 -476.652780 8.0126 BFGS: 695 16:10:07 -477.033392 7.6209 BFGS: 696 16:10:07 -477.388990 7.1680 BFGS: 697 16:10:07 -477.720503 6.6585 BFGS: 698 16:10:08 -478.025539 6.0815 BFGS: 699 16:10:08 -478.299567 5.4480 BFGS: 700 16:10:08 -478.540203 4.7269 BFGS: 701 16:10:08 -478.742085 4.2646 BFGS: 702 16:10:08 -478.905086 3.7708 BFGS: 703 16:10:08 -479.029750 3.0967 BFGS: 704 16:10:09 -479.117236 2.4079 BFGS: 705 16:10:09 -479.183370 1.8844 BFGS: 706 16:10:09 -479.230795 1.9717 BFGS: 707 16:10:09 -479.262199 2.3107 BFGS: 708 16:10:09 -479.307776 2.6072 BFGS: 709 16:10:09 -479.347887 2.5395 BFGS: 710 16:10:09 -479.386481 2.3400 BFGS: 711 16:10:10 -479.422997 2.0782 BFGS: 712 16:10:10 -479.456966 1.7752 BFGS: 713 16:10:10 -479.488278 1.5635 BFGS: 714 16:10:10 -479.517671 1.3089 BFGS: 715 16:10:10 -479.545806 1.0183 BFGS: 716 16:10:10 -479.573929 1.0877 BFGS: 717 16:10:11 -479.602491 1.2780 BFGS: 718 16:10:11 -479.624396 1.3535 BFGS: 719 16:10:11 -479.636086 1.2196 BFGS: 720 16:10:11 -479.642568 0.9214 BFGS: 721 16:10:11 -479.646513 0.6508 BFGS: 722 16:10:11 -479.649749 0.4823 BFGS: 723 16:10:11 -479.655272 0.5014 BFGS: 724 16:10:12 -479.664671 0.5686 BFGS: 725 16:10:12 -479.674147 0.8621 BFGS: 726 16:10:12 -479.683069 1.2769 BFGS: 727 16:10:12 -479.690548 1.6931 BFGS: 728 16:10:12 -479.696486 2.1633 BFGS: 729 16:10:12 -479.700735 2.1067 BFGS: 730 16:10:12 -479.705513 2.1785 BFGS: 731 16:10:13 -479.709464 2.2887 BFGS: 732 16:10:13 -479.712303 2.2196 BFGS: 733 16:10:13 -479.714181 2.2999 BFGS: 734 16:10:13 -479.716394 2.2523 BFGS: 735 16:10:13 -479.719630 2.3303 BFGS: 736 16:10:13 -479.724730 2.3248 BFGS: 737 16:10:13 -479.730724 2.4711 BFGS: 738 16:10:14 -479.736929 2.6170 BFGS: 739 16:10:14 -479.742613 2.6869 BFGS: 740 16:10:14 -479.749263 2.7969 BFGS: 741 16:10:14 -479.753652 2.6307 BFGS: 742 16:10:14 -479.756506 3.0459 BFGS: 743 16:10:14 -479.759520 2.8053 BFGS: 744 16:10:14 -479.761718 2.7945 BFGS: 745 16:10:15 -479.763407 2.8298 BFGS: 746 16:10:15 -479.764782 2.9627 BFGS: 747 16:10:15 -479.765465 3.0465 BFGS: 748 16:10:15 -479.765840 3.0965 BFGS: 749 16:10:15 -479.766079 3.1229 BFGS: 750 16:10:15 -479.766298 3.1416 BFGS: 751 16:10:15 -479.766542 3.1497 BFGS: 752 16:10:16 -479.766721 3.1466 BFGS: 753 16:10:16 -479.766811 3.1368 BFGS: 754 16:10:16 -479.766853 3.1308 BFGS: 755 16:10:16 -479.766871 3.1267 BFGS: 756 16:10:16 -479.766878 3.1262 BFGS: 757 16:10:16 -479.766881 3.1269 BFGS: 758 16:10:16 -479.766881 3.1279 BFGS: 759 16:10:17 -479.766883 3.1339 BFGS: 760 16:10:17 -479.766884 3.1369 BFGS: 761 16:10:17 -479.766889 3.1445 BFGS: 762 16:10:17 -479.766898 3.1547 BFGS: 763 16:10:17 -479.766924 3.1724 BFGS: 764 16:10:17 -479.766990 3.2005 BFGS: 765 16:10:17 -479.767165 3.2473 BFGS: 766 16:10:18 -479.767620 3.3244 BFGS: 767 16:10:18 -479.768825 3.4545 BFGS: 768 16:10:18 -479.772022 3.6979 BFGS: 769 16:10:18 -479.779885 4.0603 BFGS: 770 16:10:18 -479.794450 4.5132 BFGS: 771 16:10:18 -479.816152 4.9346 BFGS: 772 16:10:18 -479.841102 5.3083 BFGS: 773 16:10:19 -479.874524 5.6591 BFGS: 774 16:10:19 -479.915332 5.9876 BFGS: 775 16:10:19 -479.958225 6.2742 BFGS: 776 16:10:19 -480.015625 6.5540 BFGS: 777 16:10:19 -480.069880 6.8080 BFGS: 778 16:10:19 -480.141250 7.0374 BFGS: 779 16:10:19 -480.212656 7.2597 BFGS: 780 16:10:19 -480.299759 7.4444 BFGS: 781 16:10:20 -480.391646 7.6268 BFGS: 782 16:10:20 -480.501030 7.7716 BFGS: 783 16:10:20 -480.613474 7.9230 BFGS: 784 16:10:20 -480.753042 8.0258 BFGS: 785 16:10:20 -480.884543 8.1613 BFGS: 786 16:10:20 -481.059399 8.2328 BFGS: 787 16:10:20 -481.212335 8.3553 BFGS: 788 16:10:21 -481.392740 8.4209 BFGS: 789 16:10:21 -481.574732 8.5209 BFGS: 790 16:10:21 -481.762554 8.5849 BFGS: 791 16:10:21 -481.961753 8.6445 BFGS: 792 16:10:21 -482.157682 8.6843 BFGS: 793 16:10:21 -482.360504 8.6597 BFGS: 794 16:10:21 -482.553528 8.6178 BFGS: 795 16:10:22 -482.744334 8.4426 BFGS: 796 16:10:22 -482.919380 8.2559 BFGS: 797 16:10:22 -483.083120 7.9291 BFGS: 798 16:10:22 -483.238282 7.6346 BFGS: 799 16:10:22 -483.385230 7.1808 BFGS: 800 16:10:22 -483.529784 6.7730 BFGS: 801 16:10:22 -483.674493 6.1803 BFGS: 802 16:10:23 -483.826538 5.6163 BFGS: 803 16:10:23 -483.978342 4.6970 BFGS: 804 16:10:23 -484.166808 3.9829 BFGS: 805 16:10:23 -484.320998 2.9536 BFGS: 806 16:10:23 -484.432590 2.6306 BFGS: 807 16:10:23 -484.518211 2.2378 BFGS: 808 16:10:23 -484.558134 2.0024 BFGS: 809 16:10:23 -484.592301 1.8109 BFGS: 810 16:10:24 -484.619654 1.8151 BFGS: 811 16:10:24 -484.643701 1.7814 BFGS: 812 16:10:24 -484.662641 1.7862 BFGS: 813 16:10:24 -484.678539 1.7961 BFGS: 814 16:10:24 -484.690054 1.8531 BFGS: 815 16:10:24 -484.698224 1.8888 BFGS: 816 16:10:24 -484.702866 1.9304 BFGS: 817 16:10:25 -484.704644 1.9127 BFGS: 818 16:10:25 -484.706751 1.9126 BFGS: 819 16:10:25 -484.707754 1.8840 BFGS: 820 16:10:25 -484.709882 1.8333 BFGS: 821 16:10:25 -484.712053 1.7976 BFGS: 822 16:10:25 -484.717256 1.7488 BFGS: 823 16:10:25 -484.728832 1.7214 BFGS: 824 16:10:26 -484.754155 1.6739 BFGS: 825 16:10:26 -484.800667 1.6691 BFGS: 826 16:10:26 -484.875770 1.5698 BFGS: 827 16:10:26 -484.957564 1.3952 BFGS: 828 16:10:26 -485.014140 1.1310 BFGS: 829 16:10:26 -485.049692 0.8016 BFGS: 830 16:10:26 -485.068576 0.4114 BFGS: 831 16:10:26 -485.073528 0.0656 BFGS: 832 16:10:27 -485.073652 0.0280 BFGS: 833 16:10:27 -485.073680 0.0105 BFGS: 834 16:10:27 -485.073681 0.0023 BFGS: 835 16:10:27 -485.073681 0.0004 BFGS: 836 16:10:27 -485.073681 0.0002 BFGS: 837 16:10:27 -485.073681 0.0001 BFGS: 838 16:10:27 -485.073681 0.0001 BFGS: 839 16:10:28 -485.073681 0.0000 BFGS: 840 16:10:28 -485.073681 0.0000 BFGS: 841 16:10:28 -485.073681 0.0000 BFGS: 842 16:10:28 -485.073681 0.0000 BFGS: 843 16:10:28 -485.073681 0.0000 BFGS: 844 16:10:28 -485.073681 0.0000 BFGS: 845 16:10:28 -485.073681 0.0000 BFGS: 846 16:10:28 -485.073681 0.0000 Minimization converged after 846 steps. Maximum force component: 8.476362091500331e-09 eV/Angstrom Maximum stress component: 7.999203983423747e-11 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 0.00000000e+00 0.00000000e+00] [1.43663451e-15 5.52411395e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.66502777e-01 8.83858232e-32 8.32249032e-01] [4.33497223e-01 7.00871958e-32 1.67750968e-01] [9.36858905e-01 5.00000000e-01 1.58043720e-01] [6.31410953e-02 5.00000000e-01 8.41956280e-01] [7.32497036e-01 7.51647954e-01 5.89984361e-01] [2.67502964e-01 7.51647954e-01 4.10015639e-01] [2.67502964e-01 2.48352046e-01 4.10015639e-01] [7.32497036e-01 2.48352046e-01 5.89984361e-01] [1.99963556e-01 2.69300555e-32 9.73091774e-01] [8.00036444e-01 1.25673592e-31 2.69082263e-02] [7.74579587e-01 2.09225816e-31 2.84398303e-01] [2.25420413e-01 2.62395413e-32 7.15601697e-01] [2.91439569e-01 5.00000000e-01 7.67905441e-02] [7.08560431e-01 5.00000000e-01 9.23209456e-01] [7.31871622e-01 5.00000000e-01 2.31325539e-01] [2.68128378e-01 5.00000000e-01 7.68674461e-01] [8.65537360e-01 6.52368735e-01 4.34259487e-01] [1.34462640e-01 6.52368735e-01 5.65740513e-01] [1.34462640e-01 3.47631265e-01 5.65740513e-01] [8.65537360e-01 3.47631265e-01 4.34259487e-01] [2.40371830e-01 7.48715753e-01 8.88228585e-01] [7.59628170e-01 7.48715753e-01 1.11771415e-01] [7.59628170e-01 2.51284247e-01 1.11771415e-01] [2.40371830e-01 2.51284247e-01 8.88228585e-01]] cellpar = Cell([[8.65529665765097, -1.0679138091040586e-16, 4.986243099191011], [8.904596961541617e-17, 4.462598618459477, -4.801328434395085e-17], [-4.132520547435966, 7.36230617717193e-18, 1.947957464271536]]) forces = [[ 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] [-7.36400322e-10 3.85567685e-27 9.48972770e-11] [ 7.36400322e-10 -3.85567685e-27 -9.48972770e-11] [ 4.44094448e-09 -2.24424412e-26 -6.51570843e-10] [-4.44094448e-09 2.24424412e-26 6.51570843e-10] [ 3.32800393e-09 4.85446907e-09 4.89493178e-10] [-3.32800393e-09 4.85446907e-09 -4.89493178e-10] [-3.32800393e-09 -4.85446907e-09 -4.89493178e-10] [ 3.32800393e-09 -4.85446907e-09 4.89493178e-10] [-3.57362346e-10 5.51962099e-26 -5.24508673e-09] [ 3.57362346e-10 -5.51962099e-26 5.24508673e-09] [-8.47636209e-09 3.17537430e-26 2.34320741e-09] [ 8.47636209e-09 -3.17537430e-26 -2.34320741e-09] [ 2.17866382e-09 1.13607267e-26 -2.53932596e-09] [-2.17866382e-09 -1.13607267e-26 2.53932596e-09] [-4.74243443e-09 7.47251456e-26 -4.34064374e-09] [ 4.74243443e-09 -7.47251456e-26 4.34064374e-09] [-4.20502272e-10 8.07711222e-09 4.46708843e-09] [ 4.20502272e-10 8.07711222e-09 -4.46708843e-09] [ 4.20502272e-10 -8.07711222e-09 -4.46708843e-09] [-4.20502272e-10 -8.07711222e-09 4.46708843e-09] [-5.47009575e-09 1.00388644e-09 3.46591418e-09] [ 5.47009575e-09 1.00388644e-09 -3.46591418e-09] [ 5.47009575e-09 -1.00388644e-09 -3.46591418e-09] [-5.47009575e-09 -1.00388644e-09 3.46591418e-09]] stress = [-4.65234561e-12 -2.07483974e-11 7.99920398e-11 -1.21651912e-27 2.05625067e-11 -1.72205470e-28] energy per atom = -17.32406003865008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0