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 16:06:24 -435.406359 10.588209 BFGS: 1 16:06:25 -440.750483 8.058912 BFGS: 2 16:06:27 -444.104280 8.115431 BFGS: 3 16:06:28 -446.396646 8.123531 BFGS: 4 16:06:30 -448.278853 8.093178 BFGS: 5 16:06:31 -449.940754 8.047729 BFGS: 6 16:06:32 -451.464801 7.996615 BFGS: 7 16:06:33 -452.893463 7.942665 BFGS: 8 16:06:35 -454.251140 7.882933 BFGS: 9 16:06:36 -455.554614 7.821436 BFGS: 10 16:06:37 -456.815266 7.759653 BFGS: 11 16:06:38 -458.041329 7.695650 BFGS: 12 16:06:40 -459.238348 7.631078 BFGS: 13 16:06:41 -460.411019 7.565293 BFGS: 14 16:06:43 -461.562977 7.498806 BFGS: 15 16:06:44 -462.697023 7.431637 BFGS: 16 16:06:46 -463.814997 7.363906 BFGS: 17 16:06:47 -464.918635 7.295625 BFGS: 18 16:06:48 -466.009282 7.226759 BFGS: 19 16:06:49 -467.088012 7.157613 BFGS: 20 16:06:51 -468.155342 7.091019 BFGS: 21 16:06:52 -469.211341 7.023642 BFGS: 22 16:06:54 -470.256465 6.955860 BFGS: 23 16:06:55 -471.291382 6.888742 BFGS: 24 16:06:56 -472.316620 6.821217 BFGS: 25 16:06:57 -473.332365 6.750346 BFGS: 26 16:06:59 -474.338294 6.681370 BFGS: 27 16:07:00 -475.334559 6.608307 BFGS: 28 16:07:01 -476.320716 6.533910 BFGS: 29 16:07:03 -477.296592 6.458158 BFGS: 30 16:07:04 -478.262000 6.381078 BFGS: 31 16:07:07 -479.216736 6.302552 BFGS: 32 16:07:08 -480.160552 6.222588 BFGS: 33 16:07:10 -481.093304 6.141251 BFGS: 34 16:07:11 -482.014248 6.058154 BFGS: 35 16:07:12 -482.923400 5.974682 BFGS: 36 16:07:13 -483.820403 5.897843 BFGS: 37 16:07:15 -484.704619 5.816466 BFGS: 38 16:07:16 -485.575940 5.733318 BFGS: 39 16:07:17 -486.434049 5.648562 BFGS: 40 16:07:19 -487.278628 5.562342 BFGS: 41 16:07:20 -488.109678 5.474627 BFGS: 42 16:07:22 -488.926853 5.384579 BFGS: 43 16:07:23 -489.729479 5.293168 BFGS: 44 16:07:25 -490.517290 5.199540 BFGS: 45 16:07:26 -491.289769 5.104286 BFGS: 46 16:07:28 -492.046643 5.007199 BFGS: 47 16:07:29 -492.787781 4.908274 BFGS: 48 16:07:30 -493.512964 4.807499 BFGS: 49 16:07:32 -494.222004 4.704304 BFGS: 50 16:07:33 -494.914442 4.599165 BFGS: 51 16:07:34 -495.590125 4.492165 BFGS: 52 16:07:36 -496.249038 4.383203 BFGS: 53 16:07:37 -496.891231 4.272431 BFGS: 54 16:07:38 -497.516895 4.159732 BFGS: 55 16:07:40 -498.126346 4.045391 BFGS: 56 16:07:41 -498.720049 3.929204 BFGS: 57 16:07:43 -499.298718 3.811563 BFGS: 58 16:07:44 -499.863033 3.692377 BFGS: 59 16:07:46 -500.414211 3.571948 BFGS: 60 16:07:47 -500.953451 3.450454 BFGS: 61 16:07:49 -501.482721 3.328053 BFGS: 62 16:07:50 -502.003414 3.205016 BFGS: 63 16:07:52 -502.518195 3.081632 BFGS: 64 16:07:53 -503.028257 2.959794 BFGS: 65 16:07:55 -503.536713 2.835999 BFGS: 66 16:07:56 -504.045341 2.712326 BFGS: 67 16:07:58 -504.557027 2.591053 BFGS: 68 16:07:59 -505.072676 2.470185 BFGS: 69 16:08:01 -505.593266 2.351114 BFGS: 70 16:08:02 -506.117832 2.229543 BFGS: 71 16:08:04 -506.645532 2.108177 BFGS: 72 16:08:05 -507.173659 1.987535 BFGS: 73 16:08:07 -507.702459 1.868849 BFGS: 74 16:08:08 -508.231516 1.746039 BFGS: 75 16:08:09 -508.760370 1.623007 BFGS: 76 16:08:11 -509.288054 1.616828 BFGS: 77 16:08:13 -509.814701 1.769874 BFGS: 78 16:08:14 -510.338103 1.937736 BFGS: 79 16:08:16 -510.856909 2.099850 BFGS: 80 16:08:17 -511.369423 2.264190 BFGS: 81 16:08:18 -511.874229 2.440650 BFGS: 82 16:08:20 -512.369038 2.606275 BFGS: 83 16:08:21 -512.853068 2.783523 BFGS: 84 16:08:22 -513.324705 2.952065 BFGS: 85 16:08:24 -513.783842 3.128078 BFGS: 86 16:08:25 -514.229812 3.296541 BFGS: 87 16:08:27 -514.662760 3.464728 BFGS: 88 16:08:28 -515.082935 3.628845 BFGS: 89 16:08:30 -515.491448 3.788209 BFGS: 90 16:08:31 -515.889380 3.943727 BFGS: 91 16:08:32 -516.278927 4.091493 BFGS: 92 16:08:34 -516.662223 4.234983 BFGS: 93 16:08:36 -517.042522 4.375880 BFGS: 94 16:08:37 -517.422007 4.506498 BFGS: 95 16:08:39 -517.803976 4.637799 BFGS: 96 16:08:41 -518.189940 4.761605 BFGS: 97 16:08:43 -518.581376 4.885433 BFGS: 98 16:08:44 -518.977754 5.003563 BFGS: 99 16:08:46 -519.378274 5.123416 BFGS: 100 16:08:48 -519.782289 5.242161 BFGS: 101 16:08:49 -520.103533 5.458311 BFGS: 102 16:08:50 -520.620753 5.515454 BFGS: 103 16:08:52 -521.307110 5.499532 BFGS: 104 16:08:53 -521.859497 5.928328 BFGS: 105 16:08:55 -523.071934 5.711149 BFGS: 106 16:08:56 -524.811417 5.854134 BFGS: 107 16:08:58 -527.107441 5.511197 BFGS: 108 16:08:59 -529.584541 6.288141 BFGS: 109 16:09:00 -533.876078 5.337263 BFGS: 110 16:09:02 -538.259017 6.246675 BFGS: 111 16:09:03 -542.705378 8.604040 BFGS: 112 16:09:05 -547.525731 11.380956 BFGS: 113 16:09:06 -553.198131 15.078161 BFGS: 114 16:09:07 -559.313641 17.808898 BFGS: 115 16:09:09 -565.353744 22.205292 BFGS: 116 16:09:10 -570.982757 26.161669 BFGS: 117 16:09:12 -575.730434 30.313905 BFGS: 118 16:09:14 -579.476224 32.847667 BFGS: 119 16:09:15 -583.080126 33.847936 BFGS: 120 16:09:17 -586.503476 34.475174 BFGS: 121 16:09:18 -589.794159 34.503032 BFGS: 122 16:09:20 -593.069974 34.745631 BFGS: 123 16:09:21 -596.286543 34.381526 BFGS: 124 16:09:23 -599.568720 34.391417 BFGS: 125 16:09:24 -602.924905 33.406060 BFGS: 126 16:09:26 -605.536885 32.902411 BFGS: 127 16:09:27 -607.722831 32.118061 BFGS: 128 16:09:29 -609.615232 31.594568 BFGS: 129 16:09:30 -611.367798 31.118349 BFGS: 130 16:09:32 -613.031623 30.760032 BFGS: 131 16:09:34 -614.650956 30.428851 BFGS: 132 16:09:35 -616.245061 30.121790 BFGS: 133 16:09:37 -617.830327 29.815007 BFGS: 134 16:09:38 -619.412767 29.503885 BFGS: 135 16:09:40 -621.004348 29.179908 BFGS: 136 16:09:41 -622.596214 28.841740 BFGS: 137 16:09:42 -624.193402 28.485315 BFGS: 138 16:09:44 -625.795641 28.101796 BFGS: 139 16:09:46 -627.404588 27.692853 BFGS: 140 16:09:47 -629.012264 27.253899 BFGS: 141 16:09:49 -630.624483 26.795806 BFGS: 142 16:09:50 -632.230949 26.306802 BFGS: 143 16:09:51 -633.851368 25.814013 BFGS: 144 16:09:53 -635.462951 25.294129 BFGS: 145 16:09:54 -637.091085 24.794846 BFGS: 146 16:09:56 -638.708648 24.277947 BFGS: 147 16:09:58 -640.338046 23.795784 BFGS: 148 16:10:00 -641.959410 24.016325 BFGS: 149 16:10:01 -643.592771 24.266523 BFGS: 150 16:10:03 -645.208741 24.711165 BFGS: 151 16:10:04 -646.833826 25.011616 BFGS: 152 16:10:06 -648.424516 25.553400 BFGS: 153 16:10:07 -650.021236 25.787423 BFGS: 154 16:10:09 -651.563240 26.351965 BFGS: 155 16:10:11 -653.109522 26.373932 BFGS: 156 16:10:13 -654.587425 26.837524 BFGS: 157 16:10:14 -656.069829 26.595672 BFGS: 158 16:10:16 -657.489364 26.809496 BFGS: 159 16:10:18 -658.915698 26.423794 BFGS: 160 16:10:19 -660.314704 26.302513 BFGS: 161 16:10:21 -661.730923 25.862644 BFGS: 162 16:10:23 -663.158653 25.467115 BFGS: 163 16:10:25 -664.615362 24.917431 BFGS: 164 16:10:26 -666.113644 24.298210 BFGS: 165 16:10:28 -667.669330 23.546922 BFGS: 166 16:10:29 -669.302106 22.692108 BFGS: 167 16:10:31 -671.038201 21.694193 BFGS: 168 16:10:32 -672.908618 20.578495 BFGS: 169 16:10:34 -674.963843 19.288964 BFGS: 170 16:10:35 -677.022330 18.039213 BFGS: 171 16:10:37 -678.953549 16.956020 BFGS: 172 16:10:38 -680.739498 16.127624 BFGS: 173 16:10:40 -682.379712 15.560018 BFGS: 174 16:10:42 -683.895971 15.204301 BFGS: 175 16:10:43 -685.306739 14.997770 BFGS: 176 16:10:45 -686.638486 14.883971 BFGS: 177 16:10:46 -687.899527 14.830054 BFGS: 178 16:10:48 -689.112627 14.807993 BFGS: 179 16:10:50 -690.277947 14.807768 BFGS: 180 16:10:51 -691.416677 14.815898 BFGS: 181 16:10:53 -692.519044 14.828650 BFGS: 182 16:10:54 -693.608302 14.844152 BFGS: 183 16:10:55 -694.667135 14.861396 BFGS: 184 16:10:57 -695.722234 14.875236 BFGS: 185 16:10:59 -696.750293 14.889327 BFGS: 186 16:11:00 -697.780327 14.899189 BFGS: 187 16:11:02 -698.787000 14.909257 BFGS: 188 16:11:04 -699.796539 14.912873 BFGS: 189 16:11:05 -700.787234 14.917777 BFGS: 190 16:11:07 -701.777673 14.916689 BFGS: 191 16:11:08 -702.756312 14.915614 BFGS: 192 16:11:10 -703.732738 14.911039 BFGS: 193 16:11:12 -704.700164 14.906852 BFGS: 194 16:11:13 -705.663990 14.900747 BFGS: 195 16:11:15 -706.620348 14.891953 BFGS: 196 16:11:16 -707.571942 14.881502 BFGS: 197 16:11:18 -708.517988 14.869329 BFGS: 198 16:11:19 -709.459187 14.854299 BFGS: 199 16:11:20 -710.394938 14.840009 BFGS: 200 16:11:22 -711.325430 14.823117 BFGS: 201 16:11:24 -712.250761 14.805093 BFGS: 202 16:11:25 -713.171565 14.786933 BFGS: 203 16:11:27 -714.087157 14.766087 BFGS: 204 16:11:28 -714.998017 14.744191 BFGS: 205 16:11:30 -715.904094 14.721107 BFGS: 206 16:11:32 -716.805496 14.696747 BFGS: 207 16:11:33 -717.702113 14.671106 BFGS: 208 16:11:35 -718.594299 14.644042 BFGS: 209 16:11:36 -719.481856 14.614694 BFGS: 210 16:11:38 -720.366426 14.584848 BFGS: 211 16:11:39 -721.246200 14.552516 BFGS: 212 16:11:41 -722.121796 14.520572 BFGS: 213 16:11:43 -722.991414 14.486763 BFGS: 214 16:11:45 -723.857520 14.451471 BFGS: 215 16:11:47 -724.717811 14.414095 BFGS: 216 16:11:48 -725.575082 14.374958 BFGS: 217 16:11:50 -726.426497 14.332778 BFGS: 218 16:11:51 -727.275126 14.288909 BFGS: 219 16:11:53 -728.118639 14.243414 BFGS: 220 16:11:55 -728.959138 14.194878 BFGS: 221 16:11:56 -729.794941 14.143840 BFGS: 222 16:11:58 -730.627915 14.089780 BFGS: 223 16:11:59 -731.456316 14.033453 BFGS: 224 16:12:01 -732.282477 13.974636 BFGS: 225 16:12:02 -733.104100 13.912838 BFGS: 226 16:12:05 -733.923747 13.848388 BFGS: 227 16:12:06 -734.738983 13.780681 BFGS: 228 16:12:08 -735.552035 13.710540 BFGS: 229 16:12:09 -736.361010 13.636946 BFGS: 230 16:12:11 -737.169494 13.560474 BFGS: 231 16:12:13 -737.972840 13.480519 BFGS: 232 16:12:15 -738.776184 13.397523 BFGS: 233 16:12:16 -739.574911 13.310922 BFGS: 234 16:12:18 -740.374173 13.221978 BFGS: 235 16:12:19 -741.168104 13.128966 BFGS: 236 16:12:21 -741.964773 13.033006 BFGS: 237 16:12:22 -742.755296 12.935867 BFGS: 238 16:12:24 -743.550472 12.832159 BFGS: 239 16:12:26 -744.337117 12.725989 BFGS: 240 16:12:28 -745.131059 12.616308 BFGS: 241 16:12:29 -745.915518 12.502681 BFGS: 242 16:12:31 -746.708048 12.384527 BFGS: 243 16:12:33 -747.489958 12.263044 BFGS: 244 16:12:35 -748.281987 12.138514 BFGS: 245 16:12:36 -749.064643 12.010135 BFGS: 246 16:12:38 -749.855969 11.877951 BFGS: 247 16:12:39 -750.640403 11.742054 BFGS: 248 16:12:41 -751.432747 11.602069 BFGS: 249 16:12:42 -752.220097 11.458636 BFGS: 250 16:12:44 -753.014505 11.309845 BFGS: 251 16:12:45 -753.806353 11.156859 BFGS: 252 16:12:47 -754.604871 10.998295 BFGS: 253 16:12:48 -755.402627 10.834976 BFGS: 254 16:12:50 -756.207373 10.664265 BFGS: 255 16:12:51 -757.013268 10.488432 BFGS: 256 16:12:53 -757.826641 10.303840 BFGS: 257 16:12:55 -758.643255 10.113198 BFGS: 258 16:12:56 -759.468242 9.913585 BFGS: 259 16:12:58 -760.298342 9.705297 BFGS: 260 16:13:00 -761.138418 9.481702 BFGS: 261 16:13:01 -761.985279 9.248547 BFGS: 262 16:13:03 -762.843936 8.994302 BFGS: 263 16:13:04 -763.711010 8.728017 BFGS: 264 16:13:05 -764.593539 8.432119 BFGS: 265 16:13:07 -765.487128 8.123835 BFGS: 266 16:13:09 -766.398001 7.860503 BFGS: 267 16:13:10 -767.320523 7.813250 BFGS: 268 16:13:12 -768.264923 7.754565 BFGS: 269 16:13:13 -769.222818 7.686840 BFGS: 270 16:13:14 -770.077974 7.616865 BFGS: 271 16:13:16 -770.844476 7.620049 BFGS: 272 16:13:17 -771.529911 7.742943 BFGS: 273 16:13:19 -772.152879 7.889036 BFGS: 274 16:13:20 -772.719437 8.016903 BFGS: 275 16:13:21 -773.240836 8.161449 BFGS: 276 16:13:23 -773.722933 8.294207 BFGS: 277 16:13:25 -774.172821 8.436539 BFGS: 278 16:13:26 -774.594653 8.565683 BFGS: 279 16:13:28 -774.993327 8.706785 BFGS: 280 16:13:30 -775.372221 8.839558 BFGS: 281 16:13:31 -775.734749 9.020679 BFGS: 282 16:13:33 -776.083343 9.451844 BFGS: 283 16:13:34 -776.420488 9.890099 BFGS: 284 16:13:36 -776.748000 10.307600 BFGS: 285 16:13:37 -777.067629 10.734811 BFGS: 286 16:13:39 -777.380762 11.138954 BFGS: 287 16:13:40 -777.688725 11.554539 BFGS: 288 16:13:42 -777.992458 11.947058 BFGS: 289 16:13:43 -778.293018 12.350831 BFGS: 290 16:13:44 -778.591149 12.735033 BFGS: 291 16:13:46 -778.887583 13.126772 BFGS: 292 16:13:47 -779.182978 13.504972 BFGS: 293 16:13:49 -779.477864 13.886208 BFGS: 294 16:13:50 -779.772801 14.259412 BFGS: 295 16:13:52 -780.068202 14.633018 BFGS: 296 16:13:53 -780.364477 15.002500 BFGS: 297 16:13:55 -780.661956 15.371385 BFGS: 298 16:13:56 -780.961051 15.736900 BFGS: 299 16:13:58 -781.261772 16.104804 BFGS: 300 16:13:59 -781.564548 16.471933 BFGS: 301 16:14:01 -781.869399 16.840382 BFGS: 302 16:14:02 -782.176552 17.209829 BFGS: 303 16:14:04 -782.486157 17.581149 BFGS: 304 16:14:05 -782.797876 17.955232 BFGS: 305 16:14:06 -783.111772 18.332398 BFGS: 306 16:14:08 -783.427699 18.713711 BFGS: 307 16:14:10 -783.745428 19.099702 BFGS: 308 16:14:11 -784.063508 19.491886 BFGS: 309 16:14:13 -784.382072 19.889592 BFGS: 310 16:14:14 -784.701254 20.293624 BFGS: 311 16:14:16 -785.021300 20.703225 BFGS: 312 16:14:17 -785.342589 21.119667 BFGS: 313 16:14:19 -785.665622 21.542102 BFGS: 314 16:14:20 -785.990712 21.969874 BFGS: 315 16:14:21 -786.318331 22.409604 BFGS: 316 16:14:23 -786.648810 22.857149 BFGS: 317 16:14:25 -786.983113 23.312623 BFGS: 318 16:14:26 -787.321385 23.779108 BFGS: 319 16:14:28 -787.665919 24.252264 BFGS: 320 16:14:30 -788.008995 24.728329 BFGS: 321 16:14:32 -788.363754 25.222243 BFGS: 322 16:14:33 -788.724696 25.728990 BFGS: 323 16:14:35 -789.094547 26.247053 BFGS: 324 16:14:36 -789.473823 26.780551 BFGS: 325 16:14:38 -789.865300 27.333491 BFGS: 326 16:14:39 -790.268855 27.896654 BFGS: 327 16:14:41 -790.686711 28.478901 BFGS: 328 16:14:42 -791.121155 29.079175 BFGS: 329 16:14:43 -791.571911 29.689276 BFGS: 330 16:14:45 -792.040636 30.317062 BFGS: 331 16:14:46 -792.527237 30.960601 BFGS: 332 16:14:48 -793.031235 31.606927 BFGS: 333 16:14:49 -793.551807 32.276558 BFGS: 334 16:14:51 -794.089191 32.911022 BFGS: 335 16:14:53 -794.627383 33.577984 BFGS: 336 16:14:54 -795.168848 34.203289 BFGS: 337 16:14:56 -795.703248 34.824339 BFGS: 338 16:14:57 -796.227323 35.399242 BFGS: 339 16:14:59 -796.735191 35.950408 BFGS: 340 16:15:01 -797.225199 36.447579 BFGS: 341 16:15:02 -797.696076 36.917436 BFGS: 342 16:15:04 -798.149057 37.330170 BFGS: 343 16:15:06 -798.585392 37.724161 BFGS: 344 16:15:07 -799.007278 38.059929 BFGS: 345 16:15:09 -799.416297 38.390678 BFGS: 346 16:15:10 -799.814844 38.651841 BFGS: 347 16:15:12 -800.204059 38.930108 BFGS: 348 16:15:14 -800.585636 39.124993 BFGS: 349 16:15:15 -800.960247 39.364590 BFGS: 350 16:15:17 -801.329728 39.506615 BFGS: 351 16:15:19 -801.694160 39.700564 BFGS: 352 16:15:20 -802.054950 39.815091 BFGS: 353 16:15:22 -802.412362 39.956449 BFGS: 354 16:15:24 -802.767242 40.047416 BFGS: 355 16:15:25 -803.120063 40.148106 BFGS: 356 16:15:27 -803.471055 40.218655 BFGS: 357 16:15:28 -803.820787 40.287230 BFGS: 358 16:15:30 -804.169496 40.336138 BFGS: 359 16:15:32 -804.517400 40.380130 BFGS: 360 16:15:33 -804.864802 40.409165 BFGS: 361 16:15:35 -805.211875 40.432626 BFGS: 362 16:15:36 -805.558758 40.444683 BFGS: 363 16:15:38 -805.905628 40.451578 BFGS: 364 16:15:40 -806.252560 40.449155 BFGS: 365 16:15:42 -806.599672 40.442401 BFGS: 366 16:15:43 -806.947040 40.427651 BFGS: 367 16:15:45 -807.294805 40.409775 BFGS: 368 16:15:47 -807.642960 40.384588 BFGS: 369 16:15:48 -807.991700 40.357351 BFGS: 370 16:15:50 -808.340874 40.323442 BFGS: 371 16:15:52 -808.690714 40.288837 BFGS: 372 16:15:54 -809.041155 40.247639 BFGS: 373 16:15:55 -809.392457 40.205896 BFGS: 374 16:15:57 -809.744672 40.158074 BFGS: 375 16:15:59 -810.097262 40.112350 BFGS: 376 16:16:01 -810.450970 40.059346 BFGS: 377 16:16:02 -810.805549 40.008180 BFGS: 378 16:16:04 -811.161190 39.941669 BFGS: 379 16:16:06 -811.517498 39.889601 BFGS: 380 16:16:08 -811.874937 39.830024 BFGS: 381 16:16:09 -812.233509 39.769451 BFGS: 382 16:16:11 -812.593306 39.703569 BFGS: 383 16:16:12 -812.954337 39.638711 BFGS: 384 16:16:15 -813.316529 39.567931 BFGS: 385 16:16:17 -813.679964 39.499837 BFGS: 386 16:16:18 -814.044811 39.426913 BFGS: 387 16:16:20 -814.410640 39.354208 BFGS: 388 16:16:22 -814.777748 39.277312 BFGS: 389 16:16:24 -815.146450 39.200766 BFGS: 390 16:16:26 -815.516420 39.120407 BFGS: 391 16:16:27 -815.888072 39.038927 BFGS: 392 16:16:29 -816.260997 38.955606 BFGS: 393 16:16:30 -816.635634 38.867889 BFGS: 394 16:16:33 -817.011516 38.776865 BFGS: 395 16:16:34 -817.388962 38.686589 BFGS: 396 16:16:36 -817.767603 38.593425 BFGS: 397 16:16:37 -818.147939 38.497898 BFGS: 398 16:16:39 -818.529534 38.398075 BFGS: 399 16:16:40 -818.912932 38.296451 BFGS: 400 16:16:42 -819.297476 38.190947 BFGS: 401 16:16:44 -819.683761 38.082896 BFGS: 402 16:16:46 -820.071424 37.973068 BFGS: 403 16:16:47 -820.460463 37.855712 BFGS: 404 16:16:49 -820.850611 37.735649 BFGS: 405 16:16:51 -821.242351 37.610484 BFGS: 406 16:16:52 -821.635079 37.481627 BFGS: 407 16:16:54 -822.029384 37.346830 BFGS: 408 16:16:56 -822.424672 37.207344 BFGS: 409 16:16:58 -822.821316 37.061299 BFGS: 410 16:16:59 -823.218732 36.910437 BFGS: 411 16:17:01 -823.617435 36.751304 BFGS: 412 16:17:02 -824.016754 36.586677 BFGS: 413 16:17:03 -824.416577 36.412551 BFGS: 414 16:17:05 -824.817170 36.233407 BFGS: 415 16:17:07 -825.219249 36.045064 BFGS: 416 16:17:09 -825.621991 35.849444 BFGS: 417 16:17:11 -826.026589 35.642802 BFGS: 418 16:17:13 -826.432642 35.431394 BFGS: 419 16:17:14 -826.841760 35.205741 BFGS: 420 16:17:16 -827.253855 34.976605 BFGS: 421 16:17:18 -827.671757 34.727871 BFGS: 422 16:17:19 -828.095087 34.482636 BFGS: 423 16:17:21 -828.528026 34.214187 BFGS: 424 16:17:23 -828.969706 33.950940 BFGS: 425 16:17:24 -829.425387 33.660243 BFGS: 426 16:17:26 -829.894923 33.382124 BFGS: 427 16:17:28 -830.382825 33.069772 BFGS: 428 16:17:29 -830.889210 32.779147 BFGS: 429 16:17:31 -831.416097 32.442845 BFGS: 430 16:17:33 -831.966534 32.130790 BFGS: 431 16:17:34 -832.541111 31.773538 BFGS: 432 16:17:36 -833.144287 31.432958 BFGS: 433 16:17:37 -833.773810 31.053768 BFGS: 434 16:17:39 -834.437396 30.681146 BFGS: 435 16:17:41 -835.129736 30.276054 BFGS: 436 16:17:42 -835.860116 29.862296 BFGS: 437 16:17:44 -836.622383 29.424770 BFGS: 438 16:17:45 -837.424651 28.960229 BFGS: 439 16:17:47 -838.262785 28.483770 BFGS: 440 16:17:49 -839.143529 27.962656 BFGS: 441 16:17:50 -840.067905 27.431060 BFGS: 442 16:17:52 -841.036721 26.846670 BFGS: 443 16:17:54 -842.060588 26.242597 BFGS: 444 16:17:55 -843.120657 25.587620 BFGS: 445 16:17:57 -844.173752 24.944336 BFGS: 446 16:17:58 -845.192242 24.298428 BFGS: 447 16:18:00 -846.201952 23.662190 BFGS: 448 16:18:02 -847.185509 23.022579 BFGS: 449 16:18:04 -848.156416 22.386497 BFGS: 450 16:18:06 -849.110927 21.747459 BFGS: 451 16:18:08 -850.046426 21.109830 BFGS: 452 16:18:09 -850.973866 20.468757 BFGS: 453 16:18:11 -851.874661 19.823518 BFGS: 454 16:18:12 -852.776286 19.180386 BFGS: 455 16:18:14 -853.641049 18.528099 BFGS: 456 16:18:16 -854.512330 17.880928 BFGS: 457 16:18:17 -855.339826 17.221937 BFGS: 458 16:18:19 -856.172969 16.572822 BFGS: 459 16:18:21 -856.963610 15.906392 BFGS: 460 16:18:22 -857.753446 15.251536 BFGS: 461 16:18:24 -858.504314 14.580785 BFGS: 462 16:18:26 -859.246923 13.920041 BFGS: 463 16:18:27 -859.952984 13.246287 BFGS: 464 16:18:29 -860.644307 12.582835 BFGS: 465 16:18:30 -861.300524 11.906819 BFGS: 466 16:18:32 -861.937471 11.238527 BFGS: 467 16:18:33 -862.540575 10.563861 BFGS: 468 16:18:35 -863.119837 9.895108 BFGS: 469 16:18:37 -863.666197 9.217352 BFGS: 470 16:18:39 -864.186552 8.549938 BFGS: 471 16:18:40 -864.674792 7.876596 BFGS: 472 16:18:42 -865.136949 7.210168 BFGS: 473 16:18:44 -865.568355 6.537395 BFGS: 474 16:18:46 -865.974439 5.871003 BFGS: 475 16:18:47 -866.353791 5.198633 BFGS: 476 16:18:49 -866.711237 4.842404 BFGS: 477 16:18:50 -867.048116 4.944743 BFGS: 478 16:18:52 -867.370445 5.116646 BFGS: 479 16:18:54 -867.682441 5.164593 BFGS: 480 16:18:55 -867.993907 5.326559 BFGS: 481 16:18:57 -868.296545 5.280021 BFGS: 482 16:18:59 -868.580760 5.393449 BFGS: 483 16:19:00 -868.865629 5.265691 BFGS: 484 16:19:02 -869.158610 5.292457 BFGS: 485 16:19:03 -869.463716 5.573812 BFGS: 486 16:19:05 -869.769180 5.754344 BFGS: 487 16:19:07 -870.076988 5.893981 BFGS: 488 16:19:08 -870.389375 5.977846 BFGS: 489 16:19:10 -870.703325 6.033396 BFGS: 490 16:19:11 -871.020267 6.057213 BFGS: 491 16:19:13 -871.338672 6.064321 BFGS: 492 16:19:15 -871.657579 6.050840 BFGS: 493 16:19:16 -871.974924 6.030708 BFGS: 494 16:19:18 -872.290372 5.994761 BFGS: 495 16:19:20 -872.602233 5.956533 BFGS: 496 16:19:21 -872.910078 5.907387 BFGS: 497 16:19:23 -873.212940 5.859565 BFGS: 498 16:19:25 -873.510351 5.803731 BFGS: 499 16:19:26 -873.801605 5.748180 BFGS: 500 16:19:28 -874.084815 5.686511 BFGS: 501 16:19:30 -874.361138 5.630593 BFGS: 502 16:19:31 -874.630375 5.571097 BFGS: 503 16:19:33 -874.892547 5.515116 BFGS: 504 16:19:34 -875.147611 5.456626 BFGS: 505 16:19:36 -875.396206 5.402426 BFGS: 506 16:19:38 -875.638659 5.346869 BFGS: 507 16:19:39 -875.874839 5.294551 BFGS: 508 16:19:41 -876.106048 5.242197 BFGS: 509 16:19:43 -876.332158 5.193094 BFGS: 510 16:19:45 -876.553981 5.142512 BFGS: 511 16:19:47 -876.771796 5.097736 BFGS: 512 16:19:48 -876.986084 5.052131 BFGS: 513 16:19:50 -877.197049 5.013203 BFGS: 514 16:19:52 -877.405143 4.973733 BFGS: 515 16:19:53 -877.610644 4.939295 BFGS: 516 16:19:55 -877.813855 4.905074 BFGS: 517 16:19:56 -878.014905 4.875756 BFGS: 518 16:19:58 -878.214118 4.845285 BFGS: 519 16:20:00 -878.411718 4.823742 BFGS: 520 16:20:01 -878.608076 4.797398 BFGS: 521 16:20:03 -878.800544 4.773236 BFGS: 522 16:20:05 -878.992569 4.749203 BFGS: 523 16:20:06 -879.184922 4.725179 BFGS: 524 16:20:08 -879.377203 4.698770 BFGS: 525 16:20:10 -879.570197 4.674842 BFGS: 526 16:20:12 -879.763856 4.648634 BFGS: 527 16:20:13 -879.959247 4.620341 BFGS: 528 16:20:15 -880.156566 4.586574 BFGS: 529 16:20:17 -880.356415 4.551417 BFGS: 530 16:20:18 -880.559866 4.506360 BFGS: 531 16:20:20 -880.768426 4.603478 BFGS: 532 16:20:22 -880.982721 4.720558 BFGS: 533 16:20:24 -881.203836 4.842666 BFGS: 534 16:20:25 -881.434116 4.953575 BFGS: 535 16:20:27 -881.677896 5.065167 BFGS: 536 16:20:29 -881.939893 5.154304 BFGS: 537 16:20:30 -882.229160 5.247116 BFGS: 538 16:20:32 -882.564495 5.278723 BFGS: 539 16:20:34 -882.943831 5.442413 BFGS: 540 16:20:36 -883.245475 5.437546 BFGS: 541 16:20:37 -883.536455 5.367086 BFGS: 542 16:20:39 -883.822812 5.174348 BFGS: 543 16:20:41 -884.137711 5.037105 BFGS: 544 16:20:43 -884.470230 5.200323 BFGS: 545 16:20:44 -884.773743 5.244390 BFGS: 546 16:20:46 -885.066604 5.275956 BFGS: 547 16:20:48 -885.360301 5.270210 BFGS: 548 16:20:50 -885.660957 5.223583 BFGS: 549 16:20:52 -885.970640 5.162382 BFGS: 550 16:20:53 -886.290251 5.050943 BFGS: 551 16:20:55 -886.621041 4.930512 BFGS: 552 16:20:56 -886.962242 4.752034 BFGS: 553 16:20:58 -887.308758 4.575782 BFGS: 554 16:21:00 -887.658725 4.342660 BFGS: 555 16:21:01 -887.987591 4.110341 BFGS: 556 16:21:03 -888.295340 3.852163 BFGS: 557 16:21:05 -888.582537 3.584034 BFGS: 558 16:21:06 -888.849276 3.288892 BFGS: 559 16:21:08 -889.094743 2.990283 BFGS: 560 16:21:10 -889.317500 2.667160 BFGS: 561 16:21:11 -889.516167 2.333253 BFGS: 562 16:21:13 -889.687113 1.969087 BFGS: 563 16:21:14 -889.828999 1.615244 BFGS: 564 16:21:16 -889.938337 1.639139 BFGS: 565 16:21:17 -890.014112 1.656033 BFGS: 566 16:21:19 -890.053005 1.649483 BFGS: 567 16:21:20 -890.089277 1.618392 BFGS: 568 16:21:21 -890.141244 1.546316 BFGS: 569 16:21:23 -890.182310 1.467928 BFGS: 570 16:21:25 -890.214466 1.390147 BFGS: 571 16:21:27 -890.235777 1.337833 BFGS: 572 16:21:28 -890.255565 1.272545 BFGS: 573 16:21:30 -890.278350 1.194690 BFGS: 574 16:21:31 -890.309662 1.057390 BFGS: 575 16:21:33 -890.338140 0.946281 BFGS: 576 16:21:35 -890.365325 0.969749 BFGS: 577 16:21:36 -890.390584 0.931490 BFGS: 578 16:21:38 -890.416015 0.983145 BFGS: 579 16:21:39 -890.439520 0.946479 BFGS: 580 16:21:41 -890.458817 1.007510 BFGS: 581 16:21:43 -890.471932 1.003164 BFGS: 582 16:21:44 -890.480736 0.968646 BFGS: 583 16:21:46 -890.488366 1.099234 BFGS: 584 16:21:48 -890.498028 1.121811 BFGS: 585 16:21:49 -890.512332 1.098697 BFGS: 586 16:21:51 -890.529998 0.925649 BFGS: 587 16:21:52 -890.546949 0.879148 BFGS: 588 16:21:54 -890.560147 0.845798 BFGS: 589 16:21:55 -890.572294 0.737660 BFGS: 590 16:21:57 -890.585462 0.599351 BFGS: 591 16:21:59 -890.598778 0.623441 BFGS: 592 16:22:00 -890.610077 0.579691 BFGS: 593 16:22:02 -890.618128 0.696895 BFGS: 594 16:22:03 -890.622602 0.790531 BFGS: 595 16:22:05 -890.624918 0.828998 BFGS: 596 16:22:07 -890.626324 0.832395 BFGS: 597 16:22:09 -890.627265 0.841879 BFGS: 598 16:22:10 -890.628015 0.839904 BFGS: 599 16:22:12 -890.628804 0.841245 BFGS: 600 16:22:13 -890.629611 0.821116 BFGS: 601 16:22:15 -890.630558 0.802312 BFGS: 602 16:22:17 -890.632001 0.761978 BFGS: 603 16:22:19 -890.634978 0.702204 BFGS: 604 16:22:20 -890.641534 0.588559 BFGS: 605 16:22:22 -890.655089 0.444424 BFGS: 606 16:22:23 -890.676272 0.321645 BFGS: 607 16:22:25 -890.699474 0.297291 BFGS: 608 16:22:27 -890.712049 0.215560 BFGS: 609 16:22:28 -890.716697 0.160097 BFGS: 610 16:22:30 -890.718288 0.084367 BFGS: 611 16:22:32 -890.719052 0.074197 BFGS: 612 16:22:33 -890.719249 0.068217 BFGS: 613 16:22:35 -890.719276 0.063347 BFGS: 614 16:22:36 -890.719281 0.062143 BFGS: 615 16:22:37 -890.719285 0.058473 BFGS: 616 16:22:39 -890.719287 0.055849 BFGS: 617 16:22:41 -890.719288 0.056727 BFGS: 618 16:22:42 -890.719288 0.057365 BFGS: 619 16:22:44 -890.719288 0.058029 BFGS: 620 16:22:46 -890.719288 0.058202 BFGS: 621 16:22:47 -890.719288 0.058526 BFGS: 622 16:22:49 -890.719288 0.058582 BFGS: 623 16:22:50 -890.719289 0.058707 BFGS: 624 16:22:52 -890.719289 0.058747 BFGS: 625 16:22:53 -890.719290 0.058716 BFGS: 626 16:22:55 -890.719293 0.058402 BFGS: 627 16:22:57 -890.719301 0.057386 BFGS: 628 16:22:59 -890.719320 0.054504 BFGS: 629 16:23:00 -890.719364 0.047438 BFGS: 630 16:23:02 -890.719444 0.033213 BFGS: 631 16:23:04 -890.719541 0.021211 BFGS: 632 16:23:06 -890.719597 0.009936 BFGS: 633 16:23:07 -890.719609 0.003273 BFGS: 634 16:23:09 -890.719610 0.000388 BFGS: 635 16:23:10 -890.719610 0.000018 BFGS: 636 16:23:12 -890.719610 0.000004 BFGS: 637 16:23:14 -890.719610 0.000001 BFGS: 638 16:23:16 -890.719610 0.000000 BFGS: 639 16:23:17 -890.719610 0.000000 BFGS: 640 16:23:19 -890.719610 0.000000 BFGS: 641 16:23:20 -890.719610 0.000000 Minimization converged after 641 steps. Maximum force component: 6.044605624234003e-09 eV/Angstrom Maximum stress component: 8.986072565442717e-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 0.00000000e+00] [1.97197634e-01 7.50000000e-01 5.00000000e-01] [1.97197634e-01 7.50000000e-01 8.01624846e-33] [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] [3.20737756e-02 8.98468863e-01 7.50000000e-01] [3.20737756e-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([[4.933385054037365, -4.995750373032866e-36, 0.0], [1.1022653541498272e-35, 15.238439573946948, 0.0], [0.0, 0.0, 4.729095820791578]]) 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] [-9.16607053e-11 1.92336148e-28 0.00000000e+00] [ 9.16607053e-11 -9.61680739e-29 2.98447905e-29] [ 9.16607053e-11 -9.61680739e-29 -1.49223952e-29] [-9.16607053e-11 -4.80840369e-29 -2.23835929e-29] [ 2.99522616e-09 2.83212202e-10 -5.96895810e-29] [-2.99522616e-09 -2.83212202e-10 5.96895810e-29] [-2.99522616e-09 2.83212202e-10 -2.98447905e-29] [ 2.99522616e-09 -2.83212202e-10 5.96895810e-29] [-4.42284195e-11 2.00995214e-10 -7.46119762e-30] [ 4.42284195e-11 -2.00995214e-10 7.46119762e-30] [ 4.42284195e-11 2.00995214e-10 -7.46119762e-30] [-4.42284195e-11 -2.00995214e-10 7.46119762e-30] [-6.04460562e-09 -1.83188351e-10 -3.73059881e-30] [ 6.04460562e-09 1.83188351e-10 3.73059881e-30] [ 6.04460562e-09 -1.83188351e-10 0.00000000e+00] [-6.04460562e-09 1.83188351e-10 0.00000000e+00] [ 7.44512726e-10 -2.57880123e-09 7.46119762e-30] [-7.44512726e-10 2.57880123e-09 -7.46119762e-30] [-7.44512726e-10 -2.57880123e-09 -7.46119762e-30] [ 7.44512726e-10 2.57880123e-09 7.46119762e-30] [ 1.23086199e-09 3.61993284e-10 3.73059881e-30] [-1.23086199e-09 -3.61993284e-10 1.86529941e-30] [-1.23086199e-09 3.61993284e-10 0.00000000e+00] [ 1.23086199e-09 -3.61993284e-10 5.59589822e-30] [ 1.26869137e-09 5.09146221e-09 -2.98447905e-29] [-1.26869137e-09 -5.09146221e-09 2.98447905e-29] [-1.26869137e-09 5.09146221e-09 0.00000000e+00] [ 1.26869137e-09 -5.09146221e-09 5.96895810e-29] [-3.24468129e-09 -2.16014152e-09 -1.16581213e-30] [ 3.24468129e-09 2.16014152e-09 0.00000000e+00] [ 3.24468129e-09 -2.16014152e-09 0.00000000e+00] [-3.24468129e-09 2.16014152e-09 0.00000000e+00] [-1.13233641e-09 -3.48191760e-10 9.32649703e-31] [ 1.13233641e-09 3.48191760e-10 3.73059881e-30] [ 1.13233641e-09 -3.48191760e-10 -3.73059881e-30] [-1.13233641e-09 3.48191760e-10 0.00000000e+00] [-1.02650112e-09 6.83657801e-10 1.60599169e-09] [ 1.02650112e-09 -6.83657801e-10 1.60599169e-09] [ 1.02650112e-09 6.83657801e-10 -1.60599169e-09] [-1.02650112e-09 -6.83657801e-10 -1.60599169e-09] [ 1.02650112e-09 -6.83657801e-10 -1.60599169e-09] [-1.02650112e-09 6.83657801e-10 -1.60599169e-09] [-1.02650112e-09 -6.83657801e-10 1.60599169e-09] [ 1.02650112e-09 6.83657801e-10 1.60599169e-09] [-1.65236033e-09 -6.15855057e-10 -6.51687256e-10] [ 1.65236033e-09 6.15855057e-10 -6.51687256e-10] [ 1.65236033e-09 -6.15855057e-10 6.51687256e-10] [-1.65236033e-09 6.15855057e-10 6.51687256e-10] [ 1.65236033e-09 6.15855057e-10 6.51687256e-10] [-1.65236033e-09 -6.15855057e-10 6.51687256e-10] [-1.65236033e-09 6.15855057e-10 -6.51687256e-10] [ 1.65236033e-09 -6.15855057e-10 -6.51687256e-10]] stress = [ 8.98607257e-11 7.28324489e-11 -4.47136796e-11 0.00000000e+00 0.00000000e+00 -3.35787791e-31] energy per atom = -15.905707319066385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0