element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oP56_57_ac4d_4d2e Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.113', '2.796761', '0.99839686', '0.49599275', '0.49886011', '0.062141966', '0.99712315', '0.18791364', '0.24131236', '0.37684601', '0.75239725', '0.37520515', '0.24269278', '0.99655591', '0.74866895', '0.99602118', '0.27572632', '0.25654359', '0.71882836', '0.2564833', '0.50082246', '0.87152146', '0.013988744', '0.0023126427', '0.87563415', '0.028153808'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.49599275 0.25 0. ] [0.49886011 0.06214197 0.25 ] [0.99712315 0.18791364 0.25 ] [0.24131236 0.37684601 0.25 ] [0.75239725 0.37520515 0.25 ] [0.24269278 0.99655591 0.25 ] [0.74866895 0.99602118 0.25 ] [0.27572632 0.25654359 0.25 ] [0.71882836 0.2564833 0.25 ] [0.50082246 0.87152146 0.01398874] [0.00231264 0.87563415 0.02815381]] spacegroup = 57 cell = [[6.113, 0, 0], [0, 17.0966, 0], [0, 0, 6.1032]] ========================================= Step Time Energy fmax BFGS: 0 10:29:53 -435.406359 10.588209 BFGS: 1 10:29:53 -440.750483 8.058912 BFGS: 2 10:29:53 -444.104280 8.115431 BFGS: 3 10:29:53 -446.396646 8.123531 BFGS: 4 10:29:53 -448.278853 8.093178 BFGS: 5 10:29:53 -449.940754 8.047729 BFGS: 6 10:29:54 -451.464801 7.996615 BFGS: 7 10:29:54 -452.893463 7.942665 BFGS: 8 10:29:54 -454.251140 7.882933 BFGS: 9 10:29:54 -455.554614 7.821436 BFGS: 10 10:29:54 -456.815266 7.759653 BFGS: 11 10:29:54 -458.041329 7.695650 BFGS: 12 10:29:54 -459.238348 7.631078 BFGS: 13 10:29:54 -460.411019 7.565293 BFGS: 14 10:29:55 -461.562977 7.498806 BFGS: 15 10:29:55 -462.697023 7.431637 BFGS: 16 10:29:55 -463.814997 7.363906 BFGS: 17 10:29:55 -464.918635 7.295625 BFGS: 18 10:29:55 -466.009282 7.226759 BFGS: 19 10:29:56 -467.088012 7.157613 BFGS: 20 10:29:56 -468.155342 7.091019 BFGS: 21 10:29:57 -469.211341 7.023642 BFGS: 22 10:29:57 -470.256465 6.955860 BFGS: 23 10:29:57 -471.291382 6.888742 BFGS: 24 10:29:57 -472.316620 6.821217 BFGS: 25 10:29:57 -473.332365 6.750346 BFGS: 26 10:29:57 -474.338294 6.681370 BFGS: 27 10:29:57 -475.334559 6.608307 BFGS: 28 10:29:57 -476.320716 6.533910 BFGS: 29 10:29:57 -477.296592 6.458158 BFGS: 30 10:29:57 -478.262000 6.381078 BFGS: 31 10:29:57 -479.216736 6.302552 BFGS: 32 10:29:58 -480.160552 6.222588 BFGS: 33 10:29:58 -481.093304 6.141251 BFGS: 34 10:29:58 -482.014248 6.058154 BFGS: 35 10:29:58 -482.923400 5.974682 BFGS: 36 10:29:58 -483.820403 5.897843 BFGS: 37 10:29:58 -484.704619 5.816466 BFGS: 38 10:29:58 -485.575940 5.733318 BFGS: 39 10:29:58 -486.434049 5.648562 BFGS: 40 10:29:58 -487.278628 5.562342 BFGS: 41 10:29:58 -488.109678 5.474627 BFGS: 42 10:29:58 -488.926853 5.384579 BFGS: 43 10:29:59 -489.729479 5.293168 BFGS: 44 10:29:59 -490.517290 5.199540 BFGS: 45 10:29:59 -491.289769 5.104286 BFGS: 46 10:30:00 -492.046643 5.007199 BFGS: 47 10:30:00 -492.787781 4.908274 BFGS: 48 10:30:00 -493.512964 4.807499 BFGS: 49 10:30:01 -494.222004 4.704304 BFGS: 50 10:30:01 -494.914442 4.599165 BFGS: 51 10:30:02 -495.590125 4.492165 BFGS: 52 10:30:02 -496.249038 4.383203 BFGS: 53 10:30:02 -496.891231 4.272431 BFGS: 54 10:30:02 -497.516895 4.159732 BFGS: 55 10:30:02 -498.126346 4.045391 BFGS: 56 10:30:03 -498.720049 3.929204 BFGS: 57 10:30:03 -499.298718 3.811563 BFGS: 58 10:30:04 -499.863033 3.692377 BFGS: 59 10:30:04 -500.414211 3.571948 BFGS: 60 10:30:04 -500.953451 3.450454 BFGS: 61 10:30:05 -501.482721 3.328053 BFGS: 62 10:30:06 -502.003414 3.205016 BFGS: 63 10:30:06 -502.518195 3.081632 BFGS: 64 10:30:07 -503.028257 2.959794 BFGS: 65 10:30:08 -503.536713 2.835999 BFGS: 66 10:30:08 -504.045341 2.712326 BFGS: 67 10:30:09 -504.557027 2.591053 BFGS: 68 10:30:09 -505.072676 2.470185 BFGS: 69 10:30:10 -505.593266 2.351114 BFGS: 70 10:30:10 -506.117832 2.229543 BFGS: 71 10:30:11 -506.645532 2.108177 BFGS: 72 10:30:12 -507.173659 1.987535 BFGS: 73 10:30:12 -507.702459 1.868849 BFGS: 74 10:30:13 -508.231516 1.746039 BFGS: 75 10:30:13 -508.760370 1.623007 BFGS: 76 10:30:14 -509.288054 1.616828 BFGS: 77 10:30:14 -509.814701 1.769874 BFGS: 78 10:30:14 -510.338103 1.937736 BFGS: 79 10:30:15 -510.856909 2.099850 BFGS: 80 10:30:15 -511.369423 2.264190 BFGS: 81 10:30:16 -511.874229 2.440650 BFGS: 82 10:30:16 -512.369038 2.606275 BFGS: 83 10:30:17 -512.853068 2.783523 BFGS: 84 10:30:17 -513.324705 2.952065 BFGS: 85 10:30:18 -513.783842 3.128078 BFGS: 86 10:30:19 -514.229812 3.296541 BFGS: 87 10:30:19 -514.662760 3.464728 BFGS: 88 10:30:20 -515.082935 3.628845 BFGS: 89 10:30:20 -515.491448 3.788209 BFGS: 90 10:30:21 -515.889380 3.943727 BFGS: 91 10:30:22 -516.278927 4.091493 BFGS: 92 10:30:22 -516.662223 4.234983 BFGS: 93 10:30:23 -517.042522 4.375880 BFGS: 94 10:30:24 -517.422007 4.506498 BFGS: 95 10:30:24 -517.803976 4.637799 BFGS: 96 10:30:25 -518.189940 4.761605 BFGS: 97 10:30:25 -518.581376 4.885433 BFGS: 98 10:30:26 -518.977754 5.003563 BFGS: 99 10:30:27 -519.378274 5.123416 BFGS: 100 10:30:27 -519.782289 5.242161 BFGS: 101 10:30:28 -520.103533 5.458311 BFGS: 102 10:30:28 -520.620753 5.515454 BFGS: 103 10:30:29 -521.307110 5.499532 BFGS: 104 10:30:29 -521.859497 5.928328 BFGS: 105 10:30:29 -523.071934 5.711149 BFGS: 106 10:30:29 -524.811416 5.854133 BFGS: 107 10:30:29 -527.107440 5.511197 BFGS: 108 10:30:29 -529.584539 6.288140 BFGS: 109 10:30:29 -533.876077 5.337263 BFGS: 110 10:30:29 -538.259015 6.246667 BFGS: 111 10:30:30 -542.705375 8.604041 BFGS: 112 10:30:30 -547.525702 11.381029 BFGS: 113 10:30:30 -553.198025 15.078302 BFGS: 114 10:30:31 -559.313486 17.809366 BFGS: 115 10:30:31 -565.353682 22.205000 BFGS: 116 10:30:32 -570.982335 26.161933 BFGS: 117 10:30:33 -575.728941 30.316497 BFGS: 118 10:30:34 -579.473507 32.852306 BFGS: 119 10:30:34 -583.075799 33.855226 BFGS: 120 10:30:35 -586.497200 34.484893 BFGS: 121 10:30:36 -589.786002 34.515273 BFGS: 122 10:30:37 -593.059859 34.759621 BFGS: 123 10:30:37 -596.274553 34.397242 BFGS: 124 10:30:38 -599.554573 34.408761 BFGS: 125 10:30:38 -602.908193 33.425184 BFGS: 126 10:30:39 -605.518852 32.924022 BFGS: 127 10:30:40 -607.704927 32.140647 BFGS: 128 10:30:40 -609.597334 31.618156 BFGS: 129 10:30:41 -611.349870 31.142696 BFGS: 130 10:30:41 -613.013661 30.785059 BFGS: 131 10:30:42 -614.632975 30.454495 BFGS: 132 10:30:42 -616.227183 30.147874 BFGS: 133 10:30:43 -617.812658 29.841487 BFGS: 134 10:30:43 -619.395436 29.530686 BFGS: 135 10:30:44 -620.987592 29.206926 BFGS: 136 10:30:44 -622.580112 28.868796 BFGS: 137 10:30:45 -624.178078 28.512336 BFGS: 138 10:30:45 -625.781074 28.128540 BFGS: 139 10:30:46 -627.390882 27.719242 BFGS: 140 10:30:46 -628.999239 27.279532 BFGS: 141 10:30:47 -630.612290 26.820787 BFGS: 142 10:30:47 -632.219270 26.330600 BFGS: 143 10:30:48 -633.840443 25.837101 BFGS: 144 10:30:48 -635.452526 25.316122 BFGS: 145 10:30:49 -637.081275 24.816084 BFGS: 146 10:30:49 -638.699610 24.298636 BFGS: 147 10:30:50 -640.329528 23.815588 BFGS: 148 10:30:50 -641.951751 24.052992 BFGS: 149 10:30:51 -643.585538 24.304932 BFGS: 150 10:30:51 -645.202239 24.747218 BFGS: 151 10:30:52 -646.827558 25.048648 BFGS: 152 10:30:53 -648.418479 25.587608 BFGS: 153 10:30:54 -650.014937 25.819175 BFGS: 154 10:30:55 -651.556235 26.382060 BFGS: 155 10:30:56 -653.101752 26.395815 BFGS: 156 10:30:57 -654.578305 26.859062 BFGS: 157 10:30:58 -656.058414 26.607605 BFGS: 158 10:30:59 -657.476989 26.818095 BFGS: 159 10:31:00 -658.902690 26.427327 BFGS: 160 10:31:00 -660.301583 26.299371 BFGS: 161 10:31:01 -661.718372 25.856520 BFGS: 162 10:31:02 -663.147304 25.453951 BFGS: 163 10:31:03 -664.605728 24.898602 BFGS: 164 10:31:03 -666.106563 24.271354 BFGS: 165 10:31:04 -667.665206 23.512766 BFGS: 166 10:31:05 -669.303832 22.646137 BFGS: 167 10:31:06 -671.046285 21.637872 BFGS: 168 10:31:07 -672.926897 20.507520 BFGS: 169 10:31:07 -674.994862 19.202369 BFGS: 170 10:31:08 -677.042643 17.953612 BFGS: 171 10:31:09 -678.960356 16.877893 BFGS: 172 10:31:10 -680.733926 16.059032 BFGS: 173 10:31:11 -682.360349 15.501293 BFGS: 174 10:31:12 -683.866943 15.152263 BFGS: 175 10:31:13 -685.266242 14.950296 BFGS: 176 10:31:14 -686.590782 14.837982 BFGS: 177 10:31:14 -687.841780 14.785940 BFGS: 178 10:31:15 -689.051273 14.763021 BFGS: 179 10:31:16 -690.206622 14.763097 BFGS: 180 10:31:17 -691.343449 14.769631 BFGS: 181 10:31:17 -692.435339 14.782323 BFGS: 182 10:31:18 -693.523083 14.796011 BFGS: 183 10:31:19 -694.572438 14.812961 BFGS: 184 10:31:20 -695.623657 14.825477 BFGS: 185 10:31:21 -696.645306 14.838756 BFGS: 186 10:31:22 -697.668039 14.848109 BFGS: 187 10:31:23 -698.670551 14.856995 BFGS: 188 10:31:24 -699.671331 14.860401 BFGS: 189 10:31:25 -700.657675 14.864068 BFGS: 190 10:31:26 -701.639904 14.862753 BFGS: 191 10:31:26 -702.613563 14.859550 BFGS: 192 10:31:27 -703.582184 14.856562 BFGS: 193 10:31:28 -704.543843 14.850778 BFGS: 194 10:31:29 -705.500542 14.844203 BFGS: 195 10:31:29 -706.450063 14.834516 BFGS: 196 10:31:29 -707.395163 14.823532 BFGS: 197 10:31:29 -708.334805 14.810828 BFGS: 198 10:31:29 -709.269338 14.797247 BFGS: 199 10:31:29 -710.198718 14.779768 BFGS: 200 10:31:30 -711.122246 14.762968 BFGS: 201 10:31:31 -712.041074 14.745643 BFGS: 202 10:31:32 -712.954864 14.725854 BFGS: 203 10:31:33 -713.864120 14.708640 BFGS: 204 10:31:34 -714.768218 14.701859 BFGS: 205 10:31:35 -715.667815 14.687529 BFGS: 206 10:31:36 -716.562609 14.666943 BFGS: 207 10:31:37 -717.452774 14.639845 BFGS: 208 10:31:38 -718.338365 14.607095 BFGS: 209 10:31:39 -719.219672 14.568176 BFGS: 210 10:31:40 -720.096495 14.523589 BFGS: 211 10:31:40 -720.971239 14.491036 BFGS: 212 10:31:41 -721.839032 14.458775 BFGS: 213 10:31:41 -722.703833 14.425342 BFGS: 214 10:31:41 -723.562100 14.390069 BFGS: 215 10:31:41 -724.417520 14.353329 BFGS: 216 10:31:42 -725.267531 14.314409 BFGS: 217 10:31:43 -726.114051 14.273081 BFGS: 218 10:31:44 -726.955791 14.229732 BFGS: 219 10:31:45 -727.794480 14.185299 BFGS: 220 10:31:46 -728.628317 14.137567 BFGS: 221 10:31:47 -729.459364 14.087842 BFGS: 222 10:31:48 -730.285885 14.035540 BFGS: 223 10:31:49 -731.109714 13.980267 BFGS: 224 10:31:50 -731.929187 13.922780 BFGS: 225 10:31:51 -732.746529 13.862878 BFGS: 226 10:31:51 -733.559602 13.800072 BFGS: 227 10:31:52 -734.370099 13.734845 BFGS: 228 10:31:53 -735.176514 13.666331 BFGS: 229 10:31:54 -735.981459 13.595531 BFGS: 230 10:31:55 -736.781907 13.521261 BFGS: 231 10:31:56 -737.581699 13.444269 BFGS: 232 10:31:57 -738.377075 13.363853 BFGS: 233 10:31:58 -739.173205 13.280624 BFGS: 234 10:31:59 -739.963614 13.194326 BFGS: 235 10:32:00 -740.755732 13.105361 BFGS: 236 10:32:00 -741.541665 13.015256 BFGS: 237 10:32:01 -742.331617 12.918806 BFGS: 238 10:32:02 -743.113772 12.819879 BFGS: 239 10:32:03 -743.901990 12.717900 BFGS: 240 10:32:04 -744.681269 12.612068 BFGS: 241 10:32:04 -745.468118 12.503448 BFGS: 242 10:32:04 -746.244555 12.389571 BFGS: 243 10:32:05 -747.029596 12.273303 BFGS: 244 10:32:06 -747.805218 12.153799 BFGS: 245 10:32:07 -748.589580 12.030921 BFGS: 246 10:32:08 -749.365570 11.904536 BFGS: 247 10:32:09 -750.149670 11.774884 BFGS: 248 10:32:10 -750.927840 11.641438 BFGS: 249 10:32:11 -751.712691 11.503962 BFGS: 250 10:32:12 -752.493450 11.362673 BFGS: 251 10:32:13 -753.280944 11.216185 BFGS: 252 10:32:14 -754.066805 11.066517 BFGS: 253 10:32:15 -754.858421 10.910679 BFGS: 254 10:32:16 -755.650102 10.750261 BFGS: 255 10:32:17 -756.448171 10.582952 BFGS: 256 10:32:17 -757.247365 10.411220 BFGS: 257 10:32:17 -758.054471 10.230731 BFGS: 258 10:32:18 -758.864663 10.045377 BFGS: 259 10:32:19 -759.683703 9.847998 BFGS: 260 10:32:20 -760.506750 9.642787 BFGS: 261 10:32:21 -761.340751 9.422376 BFGS: 262 10:32:22 -762.179945 9.192075 BFGS: 263 10:32:23 -763.033622 8.940345 BFGS: 264 10:32:24 -763.892271 8.677037 BFGS: 265 10:32:24 -764.769176 8.382976 BFGS: 266 10:32:25 -765.653332 8.075702 BFGS: 267 10:32:26 -766.557811 7.770593 BFGS: 268 10:32:27 -767.470472 7.720475 BFGS: 269 10:32:28 -768.406640 7.655686 BFGS: 270 10:32:29 -769.354708 7.581825 BFGS: 271 10:32:30 -770.194686 7.502140 BFGS: 272 10:32:31 -770.943673 7.434813 BFGS: 273 10:32:31 -771.610798 7.556522 BFGS: 274 10:32:32 -772.213949 7.706089 BFGS: 275 10:32:33 -772.760367 7.834031 BFGS: 276 10:32:33 -773.261614 7.983580 BFGS: 277 10:32:34 -773.723648 8.117046 BFGS: 278 10:32:35 -774.153557 8.262894 BFGS: 279 10:32:36 -774.555906 8.397177 BFGS: 280 10:32:37 -774.935445 8.538860 BFGS: 281 10:32:37 -775.295779 8.674892 BFGS: 282 10:32:38 -775.640058 9.002802 BFGS: 283 10:32:39 -775.971020 9.420850 BFGS: 284 10:32:40 -776.290689 9.867870 BFGS: 285 10:32:40 -776.601160 10.276945 BFGS: 286 10:32:41 -776.903901 10.701896 BFGS: 287 10:32:42 -777.200517 11.101062 BFGS: 288 10:32:42 -777.492038 11.505718 BFGS: 289 10:32:43 -777.779655 11.893339 BFGS: 290 10:32:44 -778.064114 12.280899 BFGS: 291 10:32:45 -778.346203 12.656639 BFGS: 292 10:32:46 -778.626589 13.029895 BFGS: 293 10:32:47 -778.905847 13.394681 BFGS: 294 10:32:48 -779.184416 13.756140 BFGS: 295 10:32:49 -779.462777 14.111305 BFGS: 296 10:32:50 -779.741237 14.463199 BFGS: 297 10:32:51 -780.020240 14.808688 BFGS: 298 10:32:52 -780.299955 15.153774 BFGS: 299 10:32:53 -780.580734 15.494663 BFGS: 300 10:32:54 -780.862767 15.833976 BFGS: 301 10:32:54 -781.146343 16.171029 BFGS: 302 10:32:55 -781.431465 16.507312 BFGS: 303 10:32:55 -781.718492 16.841891 BFGS: 304 10:32:56 -782.007399 17.176124 BFGS: 305 10:32:56 -782.298509 17.510118 BFGS: 306 10:32:57 -782.591655 17.844437 BFGS: 307 10:32:57 -782.887014 18.179766 BFGS: 308 10:32:58 -783.184581 18.516057 BFGS: 309 10:32:59 -783.484381 18.854787 BFGS: 310 10:32:59 -783.786348 19.195079 BFGS: 311 10:33:00 -784.090323 19.539187 BFGS: 312 10:33:01 -784.395843 19.886098 BFGS: 313 10:33:02 -784.702929 20.236885 BFGS: 314 10:33:03 -785.010836 20.591836 BFGS: 315 10:33:04 -785.319094 20.948158 BFGS: 316 10:33:04 -785.627818 21.313301 BFGS: 317 10:33:05 -785.937175 21.682216 BFGS: 318 10:33:06 -786.247392 22.055845 BFGS: 319 10:33:07 -786.558622 22.434734 BFGS: 320 10:33:08 -786.871003 22.818695 BFGS: 321 10:33:09 -787.184979 23.208288 BFGS: 322 10:33:09 -787.500723 23.604540 BFGS: 323 10:33:10 -787.818834 24.006507 BFGS: 324 10:33:10 -788.139457 24.418998 BFGS: 325 10:33:11 -788.455739 24.840952 BFGS: 326 10:33:12 -788.784590 25.258544 BFGS: 327 10:33:12 -789.114232 25.690982 BFGS: 328 10:33:13 -789.450977 26.122378 BFGS: 329 10:33:14 -789.789729 26.575001 BFGS: 330 10:33:15 -790.140820 27.006564 BFGS: 331 10:33:16 -790.492834 27.436138 BFGS: 332 10:33:17 -790.846459 27.880655 BFGS: 333 10:33:18 -791.206184 28.349302 BFGS: 334 10:33:19 -791.573817 28.825741 BFGS: 335 10:33:20 -791.949942 29.321467 BFGS: 336 10:33:21 -792.335075 29.820881 BFGS: 337 10:33:22 -792.730153 30.338771 BFGS: 338 10:33:23 -793.135096 30.857011 BFGS: 339 10:33:24 -793.551154 31.400476 BFGS: 340 10:33:25 -793.977796 31.937964 BFGS: 341 10:33:26 -794.414548 32.499542 BFGS: 342 10:33:27 -794.860670 33.041489 BFGS: 343 10:33:29 -795.315323 33.624814 BFGS: 344 10:33:29 -795.772147 34.172122 BFGS: 345 10:33:31 -796.231674 34.734986 BFGS: 346 10:33:32 -796.689472 35.267889 BFGS: 347 10:33:33 -797.144176 35.792485 BFGS: 348 10:33:34 -797.592468 36.282696 BFGS: 349 10:33:34 -798.032810 36.749386 BFGS: 350 10:33:35 -798.463510 37.176283 BFGS: 351 10:33:36 -798.884059 37.572052 BFGS: 352 10:33:36 -799.294228 37.926975 BFGS: 353 10:33:37 -799.694552 38.250396 BFGS: 354 10:33:37 -800.085693 38.535535 BFGS: 355 10:33:38 -800.468461 38.791277 BFGS: 356 10:33:39 -800.843784 39.012909 BFGS: 357 10:33:40 -801.212403 39.209700 BFGS: 358 10:33:41 -801.575246 39.376679 BFGS: 359 10:33:42 -801.932885 39.524898 BFGS: 360 10:33:42 -802.286058 39.643287 BFGS: 361 10:33:43 -802.635074 39.753086 BFGS: 362 10:33:43 -802.980526 39.834594 BFGS: 363 10:33:44 -803.322562 39.905141 BFGS: 364 10:33:45 -803.661890 39.954022 BFGS: 365 10:33:46 -803.998397 39.994177 BFGS: 366 10:33:46 -804.332871 40.016908 BFGS: 367 10:33:46 -804.664976 40.032511 BFGS: 368 10:33:46 -804.995439 40.030093 BFGS: 369 10:33:46 -805.323886 40.024845 BFGS: 370 10:33:46 -805.651118 40.003500 BFGS: 371 10:33:46 -805.976586 39.980238 BFGS: 372 10:33:46 -806.301161 39.943226 BFGS: 373 10:33:46 -806.624213 39.904203 BFGS: 374 10:33:47 -806.946645 39.853566 BFGS: 375 10:33:47 -807.267894 39.800588 BFGS: 376 10:33:47 -807.588678 39.738594 BFGS: 377 10:33:47 -807.908599 39.673544 BFGS: 378 10:33:47 -808.228262 39.601692 BFGS: 379 10:33:47 -808.547335 39.527635 BFGS: 380 10:33:47 -808.866172 39.448929 BFGS: 381 10:33:47 -809.184674 39.366453 BFGS: 382 10:33:47 -809.503140 39.277399 BFGS: 383 10:33:47 -809.821501 39.186484 BFGS: 384 10:33:47 -810.140099 39.081169 BFGS: 385 10:33:47 -810.458452 38.985191 BFGS: 386 10:33:47 -810.776947 38.881753 BFGS: 387 10:33:47 -811.095886 38.775969 BFGS: 388 10:33:48 -811.415162 38.667030 BFGS: 389 10:33:48 -811.734967 38.551508 BFGS: 390 10:33:48 -812.055344 38.433147 BFGS: 391 10:33:48 -812.376232 38.305939 BFGS: 392 10:33:48 -812.697624 38.179335 BFGS: 393 10:33:48 -813.019724 38.046239 BFGS: 394 10:33:48 -813.342492 37.911426 BFGS: 395 10:33:48 -813.666153 37.768293 BFGS: 396 10:33:48 -813.990469 37.623886 BFGS: 397 10:33:48 -814.315631 37.469661 BFGS: 398 10:33:48 -814.641288 37.315572 BFGS: 399 10:33:48 -814.968029 37.150441 BFGS: 400 10:33:48 -815.295434 36.982410 BFGS: 401 10:33:48 -815.623621 36.806897 BFGS: 402 10:33:48 -815.952438 36.626847 BFGS: 403 10:33:49 -816.282491 36.436720 BFGS: 404 10:33:49 -816.613305 36.242668 BFGS: 405 10:33:49 -816.945265 36.034134 BFGS: 406 10:33:49 -817.278244 35.820166 BFGS: 407 10:33:49 -817.612496 35.589882 BFGS: 408 10:33:49 -817.947979 35.359400 BFGS: 409 10:33:49 -818.285123 35.113713 BFGS: 410 10:33:49 -818.623760 34.858392 BFGS: 411 10:33:49 -818.964752 34.590268 BFGS: 412 10:33:49 -819.308261 34.313063 BFGS: 413 10:33:49 -819.655884 34.021760 BFGS: 414 10:33:50 -820.006941 33.722915 BFGS: 415 10:33:50 -820.363892 33.410869 BFGS: 416 10:33:50 -820.727561 33.091422 BFGS: 417 10:33:50 -821.100334 32.758291 BFGS: 418 10:33:50 -821.481997 32.417625 BFGS: 419 10:33:50 -821.875422 32.064806 BFGS: 420 10:33:50 -822.281566 31.705547 BFGS: 421 10:33:50 -822.703002 31.333307 BFGS: 422 10:33:50 -823.140849 30.953744 BFGS: 423 10:33:51 -823.597699 30.562100 BFGS: 424 10:33:51 -824.073955 30.162180 BFGS: 425 10:33:51 -824.573467 29.749903 BFGS: 426 10:33:51 -825.095645 29.332450 BFGS: 427 10:33:51 -825.645651 28.898495 BFGS: 428 10:33:51 -826.222927 28.463003 BFGS: 429 10:33:51 -826.832412 28.007689 BFGS: 430 10:33:51 -827.474349 27.556931 BFGS: 431 10:33:52 -828.152681 27.085166 BFGS: 432 10:33:52 -828.869876 26.620223 BFGS: 433 10:33:52 -829.624117 26.131037 BFGS: 434 10:33:52 -830.423816 25.660729 BFGS: 435 10:33:52 -831.225265 25.189629 BFGS: 436 10:33:52 -832.025335 24.770293 BFGS: 437 10:33:52 -832.811054 24.371040 BFGS: 438 10:33:52 -833.593376 24.220409 BFGS: 439 10:33:53 -834.370515 24.166866 BFGS: 440 10:33:53 -835.139679 24.131173 BFGS: 441 10:33:53 -835.911932 24.113253 BFGS: 442 10:33:53 -836.669482 24.086165 BFGS: 443 10:33:53 -837.436406 24.098640 BFGS: 444 10:33:53 -838.181581 24.071149 BFGS: 445 10:33:54 -838.942627 24.104907 BFGS: 446 10:33:55 -839.681335 24.081170 BFGS: 447 10:33:56 -840.432074 24.115644 BFGS: 448 10:33:57 -841.168449 24.099369 BFGS: 449 10:33:58 -841.912257 24.121140 BFGS: 450 10:33:59 -842.647846 24.100827 BFGS: 451 10:34:01 -843.388039 24.099479 BFGS: 452 10:34:03 -844.122945 24.061705 BFGS: 453 10:34:04 -844.863046 24.033357 BFGS: 454 10:34:05 -845.601321 23.963103 BFGS: 455 10:34:06 -846.345384 23.891150 BFGS: 456 10:34:07 -847.091277 23.779555 BFGS: 457 10:34:09 -847.843540 23.655881 BFGS: 458 10:34:10 -848.600171 23.496233 BFGS: 459 10:34:12 -849.364182 23.313131 BFGS: 460 10:34:13 -850.133973 23.094549 BFGS: 461 10:34:14 -850.911710 22.847376 BFGS: 462 10:34:16 -851.695986 22.564025 BFGS: 463 10:34:17 -852.488036 22.254983 BFGS: 464 10:34:18 -853.285845 21.905591 BFGS: 465 10:34:19 -854.090410 21.528241 BFGS: 466 10:34:21 -854.899854 21.114218 BFGS: 467 10:34:22 -855.714430 20.672754 BFGS: 468 10:34:23 -856.531365 20.196881 BFGS: 469 10:34:25 -857.351158 19.693804 BFGS: 470 10:34:26 -858.169695 19.156618 BFGS: 471 10:34:27 -858.989333 18.597644 BFGS: 472 10:34:28 -859.804311 18.006578 BFGS: 473 10:34:29 -860.617124 17.395772 BFGS: 474 10:34:31 -861.421653 16.755666 BFGS: 475 10:34:32 -862.221315 16.100473 BFGS: 476 10:34:33 -863.007987 15.415590 BFGS: 477 10:34:34 -863.787947 14.720800 BFGS: 478 10:34:35 -864.549971 14.019319 BFGS: 479 10:34:36 -865.303871 13.436078 BFGS: 480 10:34:37 -866.034027 12.817988 BFGS: 481 10:34:38 -866.760414 12.215322 BFGS: 482 10:34:39 -867.455253 11.555542 BFGS: 483 10:34:41 -868.151233 10.944862 BFGS: 484 10:34:42 -868.807359 10.241758 BFGS: 485 10:34:43 -869.466519 9.618051 BFGS: 486 10:34:44 -870.086928 8.893541 BFGS: 487 10:34:45 -870.706323 8.236022 BFGS: 488 10:34:46 -871.297121 7.501950 BFGS: 489 10:34:48 -871.879609 6.810614 BFGS: 490 10:34:49 -872.445827 6.062323 BFGS: 491 10:34:50 -873.006024 5.335366 BFGS: 492 10:34:51 -873.560685 4.670764 BFGS: 493 10:34:53 -874.118639 4.697628 BFGS: 494 10:34:54 -874.657792 4.751947 BFGS: 495 10:34:55 -875.152324 4.723465 BFGS: 496 10:34:56 -875.633506 4.734409 BFGS: 497 10:34:57 -876.102848 4.659040 BFGS: 498 10:34:58 -876.583962 4.617985 BFGS: 499 10:34:59 -877.078209 4.497346 BFGS: 500 10:35:00 -877.602839 4.570780 BFGS: 501 10:35:02 -878.156354 4.744905 BFGS: 502 10:35:02 -878.734333 5.095142 BFGS: 503 10:35:03 -879.316895 5.381351 BFGS: 504 10:35:03 -879.901788 5.622209 BFGS: 505 10:35:03 -880.491158 5.813978 BFGS: 506 10:35:04 -881.082771 5.970134 BFGS: 507 10:35:04 -881.677120 6.088137 BFGS: 508 10:35:04 -882.245373 6.178121 BFGS: 509 10:35:05 -882.758728 6.229874 BFGS: 510 10:35:05 -883.227225 6.263257 BFGS: 511 10:35:05 -883.659737 6.272456 BFGS: 512 10:35:05 -884.060032 6.269271 BFGS: 513 10:35:06 -884.432124 6.250388 BFGS: 514 10:35:06 -884.780214 6.222480 BFGS: 515 10:35:06 -885.107219 6.179668 BFGS: 516 10:35:06 -885.415430 6.130503 BFGS: 517 10:35:07 -885.706821 6.068714 BFGS: 518 10:35:07 -885.983530 5.999502 BFGS: 519 10:35:07 -886.245915 5.920059 BFGS: 520 10:35:08 -886.495807 5.830675 BFGS: 521 10:35:08 -886.733853 5.726963 BFGS: 522 10:35:08 -886.960826 5.612804 BFGS: 523 10:35:08 -887.177247 5.480637 BFGS: 524 10:35:09 -887.383170 5.336386 BFGS: 525 10:35:09 -887.578641 5.166428 BFGS: 526 10:35:10 -887.763421 4.978647 BFGS: 527 10:35:10 -887.937694 5.099923 BFGS: 528 10:35:11 -888.100806 5.184224 BFGS: 529 10:35:11 -888.252776 5.215695 BFGS: 530 10:35:12 -888.393391 5.194194 BFGS: 531 10:35:12 -888.525504 5.227973 BFGS: 532 10:35:13 -888.653472 5.072694 BFGS: 533 10:35:14 -888.790532 5.212150 BFGS: 534 10:35:14 -888.937688 4.432060 BFGS: 535 10:35:15 -889.136333 4.495524 BFGS: 536 10:35:15 -889.354455 3.295810 BFGS: 537 10:35:16 -889.492199 3.043023 BFGS: 538 10:35:16 -889.596457 2.588408 BFGS: 539 10:35:17 -889.716150 2.218488 BFGS: 540 10:35:17 -889.863721 1.892481 BFGS: 541 10:35:17 -889.954772 1.700567 BFGS: 542 10:35:18 -890.027962 1.573683 BFGS: 543 10:35:18 -890.088513 1.726527 BFGS: 544 10:35:19 -890.121977 1.794778 BFGS: 545 10:35:19 -890.180677 1.862528 BFGS: 546 10:35:19 -890.230998 1.777217 BFGS: 547 10:35:20 -890.273069 1.666282 BFGS: 548 10:35:20 -890.312189 1.554876 BFGS: 549 10:35:21 -890.349932 1.470991 BFGS: 550 10:35:21 -890.387394 1.423904 BFGS: 551 10:35:21 -890.415458 1.416315 BFGS: 552 10:35:22 -890.439535 1.412472 BFGS: 553 10:35:22 -890.459727 1.387155 BFGS: 554 10:35:23 -890.480338 1.359084 BFGS: 555 10:35:23 -890.506925 1.338726 BFGS: 556 10:35:24 -890.535171 1.420589 BFGS: 557 10:35:24 -890.554729 1.278175 BFGS: 558 10:35:24 -890.564051 1.192720 BFGS: 559 10:35:25 -890.570369 1.094680 BFGS: 560 10:35:25 -890.576985 1.048287 BFGS: 561 10:35:25 -890.583099 1.014524 BFGS: 562 10:35:26 -890.587123 1.022618 BFGS: 563 10:35:26 -890.589639 1.033512 BFGS: 564 10:35:27 -890.591667 1.040517 BFGS: 565 10:35:27 -890.593619 1.030947 BFGS: 566 10:35:28 -890.595851 0.991104 BFGS: 567 10:35:28 -890.598538 0.935826 BFGS: 568 10:35:29 -890.602609 0.847287 BFGS: 569 10:35:29 -890.609011 0.740045 BFGS: 570 10:35:30 -890.616888 0.656909 BFGS: 571 10:35:31 -890.623013 0.667599 BFGS: 572 10:35:31 -890.625710 0.719688 BFGS: 573 10:35:32 -890.627217 0.759568 BFGS: 574 10:35:32 -890.629106 0.787527 BFGS: 575 10:35:33 -890.632108 0.801005 BFGS: 576 10:35:33 -890.636844 0.783380 BFGS: 577 10:35:33 -890.644009 0.721661 BFGS: 578 10:35:34 -890.654684 0.611252 BFGS: 579 10:35:34 -890.670081 0.442124 BFGS: 580 10:35:35 -890.687652 0.356098 BFGS: 581 10:35:35 -890.700297 0.387867 BFGS: 582 10:35:36 -890.705663 0.326535 BFGS: 583 10:35:36 -890.707179 0.263617 BFGS: 584 10:35:37 -890.707610 0.238128 BFGS: 585 10:35:37 -890.707798 0.228982 BFGS: 586 10:35:37 -890.707894 0.234463 BFGS: 587 10:35:38 -890.707951 0.245950 BFGS: 588 10:35:38 -890.707977 0.252835 BFGS: 589 10:35:39 -890.707996 0.263157 BFGS: 590 10:35:40 -890.707999 0.263205 BFGS: 591 10:35:40 -890.708000 0.260964 BFGS: 592 10:35:41 -890.708000 0.260126 BFGS: 593 10:35:42 -890.708001 0.258352 BFGS: 594 10:35:42 -890.708002 0.256278 BFGS: 595 10:35:43 -890.708004 0.252577 BFGS: 596 10:35:44 -890.708010 0.246921 BFGS: 597 10:35:44 -890.708025 0.237633 BFGS: 598 10:35:45 -890.708066 0.222693 BFGS: 599 10:35:45 -890.708171 0.198468 BFGS: 600 10:35:46 -890.708439 0.174005 BFGS: 601 10:35:47 -890.709105 0.167931 BFGS: 602 10:35:47 -890.710622 0.165396 BFGS: 603 10:35:48 -890.713461 0.243677 BFGS: 604 10:35:48 -890.716984 0.247634 BFGS: 605 10:35:49 -890.719123 0.127660 BFGS: 606 10:35:49 -890.719579 0.027633 BFGS: 607 10:35:50 -890.719609 0.001864 BFGS: 608 10:35:51 -890.719610 0.000179 BFGS: 609 10:35:53 -890.719610 0.000027 BFGS: 610 10:35:53 -890.719610 0.000008 BFGS: 611 10:35:54 -890.719610 0.000002 BFGS: 612 10:35:54 -890.719610 0.000000 BFGS: 613 10:35:55 -890.719610 0.000000 BFGS: 614 10:35:55 -890.719610 0.000000 BFGS: 615 10:35:55 -890.719610 0.000000 BFGS: 616 10:35:55 -890.719610 0.000000 Minimization converged after 616 steps. Maximum force component: 2.8447223705341602e-09 eV/Angstrom Maximum stress component: 3.4295328949116184e-11 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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [8.02802366e-01 2.50000000e-01 5.72308977e-33] [1.97197634e-01 7.50000000e-01 5.00000000e-01] [1.97197634e-01 7.50000000e-01 0.00000000e+00] [8.02802366e-01 2.50000000e-01 5.00000000e-01] [5.88345936e-01 1.06267201e-01 2.50000000e-01] [4.11654064e-01 8.93732799e-01 7.50000000e-01] [4.11654064e-01 6.06267201e-01 2.50000000e-01] [5.88345936e-01 3.93732799e-01 7.50000000e-01] [2.01304206e-01 1.99352241e-01 2.50000000e-01] [7.98695794e-01 8.00647759e-01 7.50000000e-01] [7.98695794e-01 6.99352241e-01 2.50000000e-01] [2.01304206e-01 3.00647759e-01 7.50000000e-01] [1.93235228e-01 3.61920640e-01 2.50000000e-01] [8.06764772e-01 6.38079360e-01 7.50000000e-01] [8.06764772e-01 8.61920640e-01 2.50000000e-01] [1.93235228e-01 1.38079360e-01 7.50000000e-01] [5.85689225e-01 4.60029639e-01 2.50000000e-01] [4.14310775e-01 5.39970361e-01 7.50000000e-01] [4.14310775e-01 9.60029639e-01 2.50000000e-01] [5.85689225e-01 3.99703612e-02 7.50000000e-01] [2.16295376e-01 7.24935158e-02 2.50000000e-01] [7.83704624e-01 9.27506484e-01 7.50000000e-01] [7.83704624e-01 5.72493516e-01 2.50000000e-01] [2.16295376e-01 4.27506484e-01 7.50000000e-01] [9.67926224e-01 1.01531137e-01 2.50000000e-01] [3.20737755e-02 8.98468863e-01 7.50000000e-01] [3.20737755e-02 6.01531137e-01 2.50000000e-01] [9.67926224e-01 3.98468863e-01 7.50000000e-01] [5.04741107e-01 2.72549473e-01 2.50000000e-01] [4.95258893e-01 7.27450527e-01 7.50000000e-01] [4.95258893e-01 7.72549473e-01 2.50000000e-01] [5.04741107e-01 2.27450527e-01 7.50000000e-01] [7.94776585e-01 3.50732779e-01 2.50000000e-01] [2.05223415e-01 6.49267221e-01 7.50000000e-01] [2.05223415e-01 8.50732779e-01 2.50000000e-01] [7.94776585e-01 1.49267221e-01 7.50000000e-01] [4.32318463e-01 8.42980651e-01 1.10791185e-01] [5.67681537e-01 1.57019349e-01 6.10791185e-01] [5.67681537e-01 3.42980651e-01 3.89208815e-01] [4.32318463e-01 6.57019349e-01 8.89208815e-01] [5.67681537e-01 1.57019349e-01 8.89208815e-01] [4.32318463e-01 8.42980651e-01 3.89208815e-01] [4.32318463e-01 6.57019349e-01 6.10791185e-01] [5.67681537e-01 3.42980651e-01 1.10791185e-01] [1.19609407e-01 8.76298572e-01 3.79307722e-03] [8.80390593e-01 1.23701428e-01 5.03793077e-01] [8.80390593e-01 3.76298572e-01 4.96206923e-01] [1.19609407e-01 6.23701428e-01 9.96206923e-01] [8.80390593e-01 1.23701428e-01 9.96206923e-01] [1.19609407e-01 8.76298572e-01 4.96206923e-01] [1.19609407e-01 6.23701428e-01 5.03793077e-01] [8.80390593e-01 3.76298572e-01 3.79307722e-03]] cellpar = Cell([[4.93338505403912, 1.7420812813640568e-35, 0.0], [-5.006554475782185e-35, 15.238439573899559, 0.0], [0.0, 0.0, 4.729095820786503]]) 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] [ 4.15309455e-10 -2.40420185e-29 -9.32649703e-29] [-4.15309455e-10 -1.46654441e-45 5.96895810e-29] [-4.15309455e-10 -1.46654441e-45 -1.19379162e-28] [ 4.15309455e-10 4.80840369e-29 -1.93991138e-28] [-1.90811913e-09 -6.65821933e-10 0.00000000e+00] [ 1.90811913e-09 6.65821933e-10 0.00000000e+00] [ 1.90811913e-09 -6.65821933e-10 0.00000000e+00] [-1.90811913e-09 6.65821933e-10 0.00000000e+00] [ 1.90956815e-09 4.12007172e-11 3.73059881e-30] [-1.90956815e-09 -4.12007172e-11 -3.73059881e-30] [-1.90956815e-09 4.12007172e-11 0.00000000e+00] [ 1.90956815e-09 -4.12007172e-11 -5.59589822e-30] [-4.51731549e-10 7.27924475e-10 -3.73059881e-30] [ 4.51731549e-10 -7.27924475e-10 0.00000000e+00] [ 4.51731549e-10 7.27924475e-10 -1.86529941e-30] [-4.51731549e-10 -7.27924475e-10 3.73059881e-30] [-1.29351519e-09 8.42199017e-10 7.46119762e-30] [ 1.29351519e-09 -8.42199017e-10 -7.46119762e-30] [ 1.29351519e-09 8.42199017e-10 7.46119762e-30] [-1.29351519e-09 -8.42199017e-10 -3.73059881e-30] [-3.34634050e-11 -8.90997867e-10 0.00000000e+00] [ 3.34634050e-11 8.90997867e-10 -9.32649703e-31] [ 3.34634050e-11 -8.90997867e-10 0.00000000e+00] [-3.34634050e-11 8.90997867e-10 0.00000000e+00] [-2.84472237e-09 1.23260762e-09 0.00000000e+00] [ 2.84472237e-09 -1.23260762e-09 0.00000000e+00] [ 2.84472237e-09 1.23260762e-09 0.00000000e+00] [-2.84472237e-09 -1.23260762e-09 0.00000000e+00] [-5.18788408e-10 1.50114546e-09 0.00000000e+00] [ 5.18788408e-10 -1.50114546e-09 1.49223952e-29] [ 5.18788408e-10 1.50114546e-09 0.00000000e+00] [-5.18788408e-10 -1.50114546e-09 0.00000000e+00] [ 8.85555329e-10 -4.18880074e-10 0.00000000e+00] [-8.85555329e-10 4.18880074e-10 0.00000000e+00] [-8.85555329e-10 -4.18880074e-10 0.00000000e+00] [ 8.85555329e-10 4.18880074e-10 0.00000000e+00] [ 9.78314917e-10 -9.37809473e-10 -3.24397397e-10] [-9.78314917e-10 9.37809473e-10 -3.24397397e-10] [-9.78314917e-10 -9.37809473e-10 3.24397397e-10] [ 9.78314917e-10 9.37809473e-10 3.24397397e-10] [-9.78314917e-10 9.37809473e-10 3.24397397e-10] [ 9.78314917e-10 -9.37809473e-10 3.24397397e-10] [ 9.78314917e-10 9.37809473e-10 -3.24397397e-10] [-9.78314917e-10 -9.37809473e-10 -3.24397397e-10] [-1.92198118e-09 2.76454401e-10 -9.32625741e-11] [ 1.92198118e-09 -2.76454401e-10 -9.32625741e-11] [ 1.92198118e-09 2.76454401e-10 9.32625741e-11] [-1.92198118e-09 -2.76454401e-10 9.32625741e-11] [ 1.92198118e-09 -2.76454401e-10 9.32625741e-11] [-1.92198118e-09 2.76454401e-10 9.32625741e-11] [-1.92198118e-09 -2.76454401e-10 -9.32625741e-11] [ 1.92198118e-09 2.76454401e-10 -9.32625741e-11]] stress = [-3.42953289e-11 7.64363796e-12 -3.10118787e-11 0.00000000e+00 0.00000000e+00 6.71575581e-31] energy per atom = -15.905707319066563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0