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 01:13:55 -435.406359 10.5882 BFGS: 1 01:13:55 -440.750483 8.0589 BFGS: 2 01:13:55 -444.104280 8.1154 BFGS: 3 01:13:55 -446.396646 8.1235 BFGS: 4 01:13:55 -448.278853 8.0932 BFGS: 5 01:13:55 -449.940754 8.0477 BFGS: 6 01:13:55 -451.464801 7.9966 BFGS: 7 01:13:55 -452.893463 7.9427 BFGS: 8 01:13:55 -454.251140 7.8829 BFGS: 9 01:13:56 -455.554614 7.8214 BFGS: 10 01:13:56 -456.815266 7.7597 BFGS: 11 01:13:56 -458.041329 7.6956 BFGS: 12 01:13:56 -459.238348 7.6311 BFGS: 13 01:13:56 -460.411019 7.5653 BFGS: 14 01:13:56 -461.562977 7.4988 BFGS: 15 01:13:56 -462.697023 7.4316 BFGS: 16 01:13:56 -463.814997 7.3639 BFGS: 17 01:13:56 -464.918635 7.2956 BFGS: 18 01:13:56 -466.009282 7.2268 BFGS: 19 01:13:56 -467.088012 7.1576 BFGS: 20 01:13:56 -468.155342 7.0910 BFGS: 21 01:13:56 -469.211341 7.0236 BFGS: 22 01:13:56 -470.256465 6.9559 BFGS: 23 01:13:56 -471.291382 6.8887 BFGS: 24 01:13:56 -472.316620 6.8212 BFGS: 25 01:13:56 -473.332365 6.7503 BFGS: 26 01:13:56 -474.338294 6.6814 BFGS: 27 01:13:56 -475.334559 6.6083 BFGS: 28 01:13:56 -476.320716 6.5339 BFGS: 29 01:13:56 -477.296592 6.4582 BFGS: 30 01:13:56 -478.262000 6.3811 BFGS: 31 01:13:56 -479.216736 6.3026 BFGS: 32 01:13:56 -480.160552 6.2226 BFGS: 33 01:13:56 -481.093304 6.1413 BFGS: 34 01:13:56 -482.014248 6.0582 BFGS: 35 01:13:56 -482.923400 5.9747 BFGS: 36 01:13:56 -483.820403 5.8978 BFGS: 37 01:13:57 -484.704619 5.8165 BFGS: 38 01:13:57 -485.575940 5.7333 BFGS: 39 01:13:57 -486.434049 5.6486 BFGS: 40 01:13:57 -487.278628 5.5623 BFGS: 41 01:13:57 -488.109678 5.4746 BFGS: 42 01:13:57 -488.926853 5.3846 BFGS: 43 01:13:57 -489.729479 5.2932 BFGS: 44 01:13:57 -490.517290 5.1995 BFGS: 45 01:13:57 -491.289769 5.1043 BFGS: 46 01:13:57 -492.046643 5.0072 BFGS: 47 01:13:57 -492.787781 4.9083 BFGS: 48 01:13:57 -493.512964 4.8075 BFGS: 49 01:13:57 -494.222004 4.7043 BFGS: 50 01:13:57 -494.914442 4.5992 BFGS: 51 01:13:57 -495.590125 4.4922 BFGS: 52 01:13:57 -496.249038 4.3832 BFGS: 53 01:13:57 -496.891231 4.2724 BFGS: 54 01:13:57 -497.516895 4.1597 BFGS: 55 01:13:57 -498.126346 4.0454 BFGS: 56 01:13:57 -498.720049 3.9292 BFGS: 57 01:13:57 -499.298718 3.8116 BFGS: 58 01:13:57 -499.863033 3.6924 BFGS: 59 01:13:57 -500.414211 3.5719 BFGS: 60 01:13:57 -500.953451 3.4505 BFGS: 61 01:13:57 -501.482721 3.3281 BFGS: 62 01:13:57 -502.003414 3.2050 BFGS: 63 01:13:58 -502.518195 3.0816 BFGS: 64 01:13:58 -503.028257 2.9598 BFGS: 65 01:13:58 -503.536713 2.8360 BFGS: 66 01:13:58 -504.045341 2.7123 BFGS: 67 01:13:58 -504.557027 2.5911 BFGS: 68 01:13:58 -505.072676 2.4702 BFGS: 69 01:13:58 -505.593266 2.3511 BFGS: 70 01:13:58 -506.117832 2.2295 BFGS: 71 01:13:58 -506.645532 2.1082 BFGS: 72 01:13:58 -507.173659 1.9875 BFGS: 73 01:13:58 -507.702459 1.8688 BFGS: 74 01:13:58 -508.231516 1.7460 BFGS: 75 01:13:58 -508.760370 1.6230 BFGS: 76 01:13:58 -509.288054 1.6168 BFGS: 77 01:13:58 -509.814701 1.7699 BFGS: 78 01:13:58 -510.338103 1.9377 BFGS: 79 01:13:58 -510.856909 2.0998 BFGS: 80 01:13:58 -511.369423 2.2642 BFGS: 81 01:13:58 -511.874229 2.4407 BFGS: 82 01:13:58 -512.369038 2.6063 BFGS: 83 01:13:58 -512.853068 2.7835 BFGS: 84 01:13:58 -513.324705 2.9521 BFGS: 85 01:13:58 -513.783842 3.1281 BFGS: 86 01:13:58 -514.229812 3.2965 BFGS: 87 01:13:58 -514.662760 3.4647 BFGS: 88 01:13:59 -515.082935 3.6288 BFGS: 89 01:13:59 -515.491448 3.7882 BFGS: 90 01:13:59 -515.889380 3.9437 BFGS: 91 01:13:59 -516.278927 4.0915 BFGS: 92 01:13:59 -516.662223 4.2350 BFGS: 93 01:13:59 -517.042522 4.3759 BFGS: 94 01:13:59 -517.422007 4.5065 BFGS: 95 01:13:59 -517.803976 4.6378 BFGS: 96 01:13:59 -518.189940 4.7616 BFGS: 97 01:13:59 -518.581376 4.8854 BFGS: 98 01:13:59 -518.977754 5.0036 BFGS: 99 01:13:59 -519.378274 5.1234 BFGS: 100 01:13:59 -519.782289 5.2422 BFGS: 101 01:13:59 -520.103533 5.4583 BFGS: 102 01:13:59 -520.620753 5.5155 BFGS: 103 01:13:59 -521.307110 5.4995 BFGS: 104 01:13:59 -521.859497 5.9283 BFGS: 105 01:13:59 -523.071934 5.7111 BFGS: 106 01:13:59 -524.811417 5.8541 BFGS: 107 01:13:59 -527.107441 5.5112 BFGS: 108 01:13:59 -529.584541 6.2881 BFGS: 109 01:13:59 -533.876078 5.3373 BFGS: 110 01:13:59 -538.259017 6.2467 BFGS: 111 01:14:00 -542.705378 8.6040 BFGS: 112 01:14:00 -547.525731 11.3810 BFGS: 113 01:14:00 -553.198131 15.0782 BFGS: 114 01:14:00 -559.313641 17.8089 BFGS: 115 01:14:00 -565.353744 22.2053 BFGS: 116 01:14:00 -570.982757 26.1617 BFGS: 117 01:14:00 -575.730434 30.3139 BFGS: 118 01:14:00 -579.476224 32.8477 BFGS: 119 01:14:00 -583.080126 33.8479 BFGS: 120 01:14:00 -586.503476 34.4752 BFGS: 121 01:14:00 -589.794159 34.5030 BFGS: 122 01:14:00 -593.069974 34.7456 BFGS: 123 01:14:00 -596.286543 34.3815 BFGS: 124 01:14:00 -599.568720 34.3914 BFGS: 125 01:14:00 -602.924905 33.4061 BFGS: 126 01:14:00 -605.536885 32.9024 BFGS: 127 01:14:00 -607.722831 32.1181 BFGS: 128 01:14:00 -609.615232 31.5946 BFGS: 129 01:14:00 -611.367798 31.1183 BFGS: 130 01:14:00 -613.031623 30.7600 BFGS: 131 01:14:00 -614.650956 30.4289 BFGS: 132 01:14:00 -616.245061 30.1218 BFGS: 133 01:14:00 -617.830327 29.8150 BFGS: 134 01:14:00 -619.412767 29.5039 BFGS: 135 01:14:01 -621.004348 29.1799 BFGS: 136 01:14:01 -622.596214 28.8417 BFGS: 137 01:14:01 -624.193402 28.4853 BFGS: 138 01:14:01 -625.795641 28.1018 BFGS: 139 01:14:01 -627.404588 27.6929 BFGS: 140 01:14:01 -629.012264 27.2539 BFGS: 141 01:14:01 -630.624483 26.7958 BFGS: 142 01:14:01 -632.230949 26.3068 BFGS: 143 01:14:01 -633.851368 25.8140 BFGS: 144 01:14:01 -635.462951 25.2941 BFGS: 145 01:14:01 -637.091085 24.7948 BFGS: 146 01:14:01 -638.708648 24.2779 BFGS: 147 01:14:01 -640.338046 23.7958 BFGS: 148 01:14:01 -641.959410 24.0163 BFGS: 149 01:14:01 -643.592771 24.2665 BFGS: 150 01:14:01 -645.208741 24.7112 BFGS: 151 01:14:01 -646.833826 25.0116 BFGS: 152 01:14:01 -648.424516 25.5534 BFGS: 153 01:14:01 -650.021236 25.7874 BFGS: 154 01:14:01 -651.563240 26.3520 BFGS: 155 01:14:01 -653.109522 26.3739 BFGS: 156 01:14:01 -654.587425 26.8375 BFGS: 157 01:14:02 -656.069829 26.5957 BFGS: 158 01:14:02 -657.489364 26.8095 BFGS: 159 01:14:02 -658.915698 26.4238 BFGS: 160 01:14:02 -660.314704 26.3025 BFGS: 161 01:14:02 -661.730923 25.8626 BFGS: 162 01:14:02 -663.158653 25.4671 BFGS: 163 01:14:02 -664.615362 24.9174 BFGS: 164 01:14:02 -666.113644 24.2982 BFGS: 165 01:14:02 -667.669330 23.5469 BFGS: 166 01:14:02 -669.302106 22.6921 BFGS: 167 01:14:02 -671.038201 21.6942 BFGS: 168 01:14:02 -672.908618 20.5785 BFGS: 169 01:14:02 -674.963843 19.2890 BFGS: 170 01:14:02 -677.022330 18.0392 BFGS: 171 01:14:02 -678.953549 16.9560 BFGS: 172 01:14:02 -680.739498 16.1276 BFGS: 173 01:14:02 -682.379712 15.5600 BFGS: 174 01:14:02 -683.895971 15.2043 BFGS: 175 01:14:02 -685.306739 14.9978 BFGS: 176 01:14:02 -686.638486 14.8840 BFGS: 177 01:14:02 -687.899527 14.8301 BFGS: 178 01:14:02 -689.112627 14.8080 BFGS: 179 01:14:03 -690.277947 14.8078 BFGS: 180 01:14:03 -691.416677 14.8159 BFGS: 181 01:14:03 -692.519044 14.8287 BFGS: 182 01:14:03 -693.608302 14.8442 BFGS: 183 01:14:03 -694.667135 14.8614 BFGS: 184 01:14:03 -695.722234 14.8752 BFGS: 185 01:14:03 -696.750293 14.8893 BFGS: 186 01:14:03 -697.780327 14.8992 BFGS: 187 01:14:03 -698.787000 14.9093 BFGS: 188 01:14:03 -699.796539 14.9129 BFGS: 189 01:14:03 -700.787234 14.9178 BFGS: 190 01:14:03 -701.777673 14.9167 BFGS: 191 01:14:03 -702.756312 14.9156 BFGS: 192 01:14:03 -703.732738 14.9110 BFGS: 193 01:14:03 -704.700164 14.9069 BFGS: 194 01:14:03 -705.663990 14.9007 BFGS: 195 01:14:03 -706.620348 14.8920 BFGS: 196 01:14:03 -707.571942 14.8815 BFGS: 197 01:14:03 -708.517988 14.8693 BFGS: 198 01:14:03 -709.459187 14.8543 BFGS: 199 01:14:03 -710.394938 14.8400 BFGS: 200 01:14:03 -711.325430 14.8231 BFGS: 201 01:14:04 -712.250761 14.8051 BFGS: 202 01:14:04 -713.171565 14.7869 BFGS: 203 01:14:04 -714.087157 14.7661 BFGS: 204 01:14:04 -714.998017 14.7442 BFGS: 205 01:14:04 -715.904094 14.7211 BFGS: 206 01:14:04 -716.805496 14.6967 BFGS: 207 01:14:04 -717.702113 14.6711 BFGS: 208 01:14:04 -718.594299 14.6440 BFGS: 209 01:14:04 -719.481856 14.6147 BFGS: 210 01:14:04 -720.366426 14.5848 BFGS: 211 01:14:04 -721.246200 14.5525 BFGS: 212 01:14:04 -722.121796 14.5206 BFGS: 213 01:14:04 -722.991414 14.4868 BFGS: 214 01:14:04 -723.857520 14.4515 BFGS: 215 01:14:04 -724.717811 14.4141 BFGS: 216 01:14:04 -725.575082 14.3750 BFGS: 217 01:14:04 -726.426497 14.3328 BFGS: 218 01:14:04 -727.275126 14.2889 BFGS: 219 01:14:04 -728.118639 14.2434 BFGS: 220 01:14:04 -728.959138 14.1949 BFGS: 221 01:14:04 -729.794941 14.1438 BFGS: 222 01:14:04 -730.627915 14.0898 BFGS: 223 01:14:05 -731.456316 14.0335 BFGS: 224 01:14:05 -732.282477 13.9746 BFGS: 225 01:14:05 -733.104100 13.9128 BFGS: 226 01:14:05 -733.923747 13.8484 BFGS: 227 01:14:05 -734.738983 13.7807 BFGS: 228 01:14:05 -735.552035 13.7105 BFGS: 229 01:14:05 -736.361010 13.6369 BFGS: 230 01:14:05 -737.169494 13.5605 BFGS: 231 01:14:05 -737.972840 13.4805 BFGS: 232 01:14:05 -738.776184 13.3975 BFGS: 233 01:14:05 -739.574911 13.3109 BFGS: 234 01:14:05 -740.374173 13.2220 BFGS: 235 01:14:05 -741.168104 13.1290 BFGS: 236 01:14:05 -741.964773 13.0330 BFGS: 237 01:14:05 -742.755296 12.9359 BFGS: 238 01:14:05 -743.550472 12.8322 BFGS: 239 01:14:05 -744.337117 12.7260 BFGS: 240 01:14:05 -745.131059 12.6163 BFGS: 241 01:14:05 -745.915518 12.5027 BFGS: 242 01:14:05 -746.708048 12.3845 BFGS: 243 01:14:05 -747.489958 12.2630 BFGS: 244 01:14:06 -748.281987 12.1385 BFGS: 245 01:14:06 -749.064643 12.0101 BFGS: 246 01:14:06 -749.855969 11.8780 BFGS: 247 01:14:06 -750.640403 11.7421 BFGS: 248 01:14:06 -751.432747 11.6021 BFGS: 249 01:14:06 -752.220097 11.4586 BFGS: 250 01:14:06 -753.014505 11.3098 BFGS: 251 01:14:06 -753.806353 11.1569 BFGS: 252 01:14:06 -754.604871 10.9983 BFGS: 253 01:14:06 -755.402627 10.8350 BFGS: 254 01:14:06 -756.207373 10.6643 BFGS: 255 01:14:06 -757.013268 10.4884 BFGS: 256 01:14:06 -757.826641 10.3038 BFGS: 257 01:14:06 -758.643255 10.1132 BFGS: 258 01:14:06 -759.468242 9.9136 BFGS: 259 01:14:06 -760.298342 9.7053 BFGS: 260 01:14:06 -761.138418 9.4817 BFGS: 261 01:14:06 -761.985279 9.2485 BFGS: 262 01:14:06 -762.843936 8.9943 BFGS: 263 01:14:06 -763.711010 8.7280 BFGS: 264 01:14:06 -764.593539 8.4321 BFGS: 265 01:14:07 -765.487128 8.1238 BFGS: 266 01:14:07 -766.398001 7.8605 BFGS: 267 01:14:07 -767.320523 7.8132 BFGS: 268 01:14:07 -768.264923 7.7546 BFGS: 269 01:14:07 -769.222818 7.6868 BFGS: 270 01:14:07 -770.077974 7.6169 BFGS: 271 01:14:07 -770.844476 7.6200 BFGS: 272 01:14:07 -771.529911 7.7429 BFGS: 273 01:14:07 -772.152879 7.8890 BFGS: 274 01:14:07 -772.719437 8.0169 BFGS: 275 01:14:07 -773.240836 8.1614 BFGS: 276 01:14:07 -773.722933 8.2942 BFGS: 277 01:14:07 -774.172821 8.4365 BFGS: 278 01:14:07 -774.594653 8.5657 BFGS: 279 01:14:07 -774.993327 8.7068 BFGS: 280 01:14:07 -775.372221 8.8396 BFGS: 281 01:14:07 -775.734749 9.0207 BFGS: 282 01:14:07 -776.083343 9.4518 BFGS: 283 01:14:07 -776.420488 9.8901 BFGS: 284 01:14:07 -776.748000 10.3076 BFGS: 285 01:14:07 -777.067629 10.7348 BFGS: 286 01:14:08 -777.380762 11.1390 BFGS: 287 01:14:08 -777.688725 11.5545 BFGS: 288 01:14:08 -777.992458 11.9471 BFGS: 289 01:14:08 -778.293018 12.3508 BFGS: 290 01:14:08 -778.591149 12.7350 BFGS: 291 01:14:08 -778.887583 13.1268 BFGS: 292 01:14:08 -779.182978 13.5050 BFGS: 293 01:14:08 -779.477864 13.8862 BFGS: 294 01:14:08 -779.772801 14.2594 BFGS: 295 01:14:08 -780.068202 14.6330 BFGS: 296 01:14:08 -780.364477 15.0025 BFGS: 297 01:14:08 -780.661956 15.3714 BFGS: 298 01:14:08 -780.961051 15.7369 BFGS: 299 01:14:08 -781.261772 16.1048 BFGS: 300 01:14:08 -781.564548 16.4719 BFGS: 301 01:14:08 -781.869399 16.8404 BFGS: 302 01:14:08 -782.176552 17.2098 BFGS: 303 01:14:08 -782.486157 17.5811 BFGS: 304 01:14:08 -782.797876 17.9552 BFGS: 305 01:14:08 -783.111772 18.3324 BFGS: 306 01:14:08 -783.427699 18.7137 BFGS: 307 01:14:09 -783.745428 19.0997 BFGS: 308 01:14:09 -784.063508 19.4919 BFGS: 309 01:14:09 -784.382072 19.8896 BFGS: 310 01:14:09 -784.701254 20.2936 BFGS: 311 01:14:09 -785.021300 20.7032 BFGS: 312 01:14:09 -785.342589 21.1197 BFGS: 313 01:14:09 -785.665622 21.5421 BFGS: 314 01:14:09 -785.990712 21.9699 BFGS: 315 01:14:09 -786.318331 22.4096 BFGS: 316 01:14:09 -786.648810 22.8571 BFGS: 317 01:14:09 -786.983113 23.3126 BFGS: 318 01:14:09 -787.321385 23.7791 BFGS: 319 01:14:09 -787.665919 24.2523 BFGS: 320 01:14:09 -788.008995 24.7283 BFGS: 321 01:14:09 -788.363754 25.2222 BFGS: 322 01:14:09 -788.724696 25.7290 BFGS: 323 01:14:09 -789.094547 26.2471 BFGS: 324 01:14:09 -789.473823 26.7806 BFGS: 325 01:14:09 -789.865300 27.3335 BFGS: 326 01:14:09 -790.268855 27.8967 BFGS: 327 01:14:10 -790.686711 28.4789 BFGS: 328 01:14:10 -791.121155 29.0792 BFGS: 329 01:14:10 -791.571911 29.6893 BFGS: 330 01:14:10 -792.040636 30.3171 BFGS: 331 01:14:10 -792.527237 30.9606 BFGS: 332 01:14:10 -793.031235 31.6069 BFGS: 333 01:14:10 -793.551807 32.2766 BFGS: 334 01:14:10 -794.089191 32.9110 BFGS: 335 01:14:10 -794.627383 33.5780 BFGS: 336 01:14:10 -795.168848 34.2033 BFGS: 337 01:14:10 -795.703248 34.8243 BFGS: 338 01:14:10 -796.227323 35.3992 BFGS: 339 01:14:10 -796.735191 35.9504 BFGS: 340 01:14:10 -797.225199 36.4476 BFGS: 341 01:14:10 -797.696076 36.9174 BFGS: 342 01:14:10 -798.149057 37.3302 BFGS: 343 01:14:10 -798.585392 37.7242 BFGS: 344 01:14:10 -799.007278 38.0599 BFGS: 345 01:14:10 -799.416297 38.3907 BFGS: 346 01:14:10 -799.814844 38.6518 BFGS: 347 01:14:11 -800.204059 38.9301 BFGS: 348 01:14:11 -800.585636 39.1250 BFGS: 349 01:14:11 -800.960247 39.3646 BFGS: 350 01:14:11 -801.329728 39.5066 BFGS: 351 01:14:11 -801.694160 39.7006 BFGS: 352 01:14:11 -802.054950 39.8151 BFGS: 353 01:14:11 -802.412362 39.9564 BFGS: 354 01:14:11 -802.767242 40.0474 BFGS: 355 01:14:11 -803.120063 40.1481 BFGS: 356 01:14:11 -803.471055 40.2187 BFGS: 357 01:14:11 -803.820787 40.2872 BFGS: 358 01:14:11 -804.169496 40.3361 BFGS: 359 01:14:11 -804.517400 40.3801 BFGS: 360 01:14:11 -804.864802 40.4092 BFGS: 361 01:14:11 -805.211875 40.4326 BFGS: 362 01:14:11 -805.558758 40.4447 BFGS: 363 01:14:11 -805.905628 40.4516 BFGS: 364 01:14:11 -806.252560 40.4492 BFGS: 365 01:14:11 -806.599672 40.4424 BFGS: 366 01:14:12 -806.947040 40.4277 BFGS: 367 01:14:12 -807.294805 40.4098 BFGS: 368 01:14:12 -807.642960 40.3846 BFGS: 369 01:14:12 -807.991700 40.3574 BFGS: 370 01:14:12 -808.340874 40.3234 BFGS: 371 01:14:12 -808.690714 40.2888 BFGS: 372 01:14:12 -809.041155 40.2476 BFGS: 373 01:14:12 -809.392457 40.2059 BFGS: 374 01:14:12 -809.744672 40.1581 BFGS: 375 01:14:12 -810.097262 40.1124 BFGS: 376 01:14:12 -810.450970 40.0593 BFGS: 377 01:14:12 -810.805549 40.0082 BFGS: 378 01:14:12 -811.161190 39.9417 BFGS: 379 01:14:12 -811.517498 39.8896 BFGS: 380 01:14:12 -811.874937 39.8300 BFGS: 381 01:14:12 -812.233509 39.7695 BFGS: 382 01:14:12 -812.593306 39.7036 BFGS: 383 01:14:12 -812.954337 39.6387 BFGS: 384 01:14:12 -813.316529 39.5679 BFGS: 385 01:14:13 -813.679964 39.4998 BFGS: 386 01:14:13 -814.044811 39.4269 BFGS: 387 01:14:13 -814.410640 39.3542 BFGS: 388 01:14:13 -814.777748 39.2773 BFGS: 389 01:14:13 -815.146450 39.2008 BFGS: 390 01:14:13 -815.516420 39.1204 BFGS: 391 01:14:13 -815.888072 39.0389 BFGS: 392 01:14:13 -816.260997 38.9556 BFGS: 393 01:14:13 -816.635634 38.8679 BFGS: 394 01:14:13 -817.011516 38.7769 BFGS: 395 01:14:13 -817.388962 38.6866 BFGS: 396 01:14:13 -817.767603 38.5934 BFGS: 397 01:14:13 -818.147939 38.4979 BFGS: 398 01:14:13 -818.529534 38.3981 BFGS: 399 01:14:13 -818.912932 38.2965 BFGS: 400 01:14:13 -819.297476 38.1909 BFGS: 401 01:14:13 -819.683761 38.0829 BFGS: 402 01:14:13 -820.071424 37.9731 BFGS: 403 01:14:13 -820.460463 37.8557 BFGS: 404 01:14:13 -820.850611 37.7356 BFGS: 405 01:14:14 -821.242351 37.6105 BFGS: 406 01:14:14 -821.635079 37.4816 BFGS: 407 01:14:14 -822.029384 37.3468 BFGS: 408 01:14:14 -822.424672 37.2073 BFGS: 409 01:14:14 -822.821316 37.0613 BFGS: 410 01:14:14 -823.218732 36.9104 BFGS: 411 01:14:14 -823.617435 36.7513 BFGS: 412 01:14:14 -824.016754 36.5867 BFGS: 413 01:14:14 -824.416577 36.4126 BFGS: 414 01:14:14 -824.817170 36.2334 BFGS: 415 01:14:14 -825.219249 36.0451 BFGS: 416 01:14:14 -825.621991 35.8494 BFGS: 417 01:14:14 -826.026589 35.6428 BFGS: 418 01:14:14 -826.432642 35.4314 BFGS: 419 01:14:14 -826.841760 35.2057 BFGS: 420 01:14:14 -827.253855 34.9766 BFGS: 421 01:14:14 -827.671757 34.7279 BFGS: 422 01:14:14 -828.095087 34.4826 BFGS: 423 01:14:15 -828.528026 34.2142 BFGS: 424 01:14:15 -828.969706 33.9509 BFGS: 425 01:14:15 -829.425387 33.6602 BFGS: 426 01:14:15 -829.894923 33.3821 BFGS: 427 01:14:15 -830.382825 33.0698 BFGS: 428 01:14:15 -830.889210 32.7791 BFGS: 429 01:14:15 -831.416097 32.4428 BFGS: 430 01:14:15 -831.966534 32.1308 BFGS: 431 01:14:15 -832.541111 31.7735 BFGS: 432 01:14:15 -833.144287 31.4330 BFGS: 433 01:14:15 -833.773810 31.0538 BFGS: 434 01:14:15 -834.437396 30.6811 BFGS: 435 01:14:15 -835.129736 30.2761 BFGS: 436 01:14:15 -835.860116 29.8623 BFGS: 437 01:14:15 -836.622383 29.4248 BFGS: 438 01:14:15 -837.424651 28.9602 BFGS: 439 01:14:15 -838.262785 28.4838 BFGS: 440 01:14:15 -839.143529 27.9627 BFGS: 441 01:14:15 -840.067905 27.4311 BFGS: 442 01:14:16 -841.036721 26.8467 BFGS: 443 01:14:16 -842.060588 26.2426 BFGS: 444 01:14:16 -843.120657 25.5876 BFGS: 445 01:14:16 -844.173752 24.9443 BFGS: 446 01:14:16 -845.192242 24.2984 BFGS: 447 01:14:16 -846.201952 23.6622 BFGS: 448 01:14:16 -847.185509 23.0226 BFGS: 449 01:14:16 -848.156416 22.3865 BFGS: 450 01:14:16 -849.110927 21.7475 BFGS: 451 01:14:16 -850.046426 21.1098 BFGS: 452 01:14:16 -850.973866 20.4688 BFGS: 453 01:14:16 -851.874661 19.8235 BFGS: 454 01:14:16 -852.776286 19.1804 BFGS: 455 01:14:16 -853.641049 18.5281 BFGS: 456 01:14:16 -854.512330 17.8809 BFGS: 457 01:14:16 -855.339826 17.2219 BFGS: 458 01:14:16 -856.172969 16.5728 BFGS: 459 01:14:16 -856.963610 15.9064 BFGS: 460 01:14:16 -857.753446 15.2515 BFGS: 461 01:14:17 -858.504314 14.5808 BFGS: 462 01:14:17 -859.246923 13.9200 BFGS: 463 01:14:17 -859.952984 13.2463 BFGS: 464 01:14:17 -860.644307 12.5828 BFGS: 465 01:14:17 -861.300524 11.9068 BFGS: 466 01:14:17 -861.937471 11.2385 BFGS: 467 01:14:17 -862.540575 10.5639 BFGS: 468 01:14:17 -863.119837 9.8951 BFGS: 469 01:14:17 -863.666197 9.2174 BFGS: 470 01:14:17 -864.186552 8.5499 BFGS: 471 01:14:17 -864.674792 7.8766 BFGS: 472 01:14:17 -865.136949 7.2102 BFGS: 473 01:14:17 -865.568355 6.5374 BFGS: 474 01:14:17 -865.974439 5.8710 BFGS: 475 01:14:17 -866.353791 5.1986 BFGS: 476 01:14:17 -866.711237 4.8424 BFGS: 477 01:14:17 -867.048116 4.9447 BFGS: 478 01:14:17 -867.370445 5.1166 BFGS: 479 01:14:18 -867.682441 5.1646 BFGS: 480 01:14:18 -867.993907 5.3266 BFGS: 481 01:14:18 -868.296545 5.2800 BFGS: 482 01:14:18 -868.580760 5.3934 BFGS: 483 01:14:18 -868.865629 5.2657 BFGS: 484 01:14:18 -869.158610 5.2925 BFGS: 485 01:14:18 -869.463716 5.5738 BFGS: 486 01:14:18 -869.769180 5.7543 BFGS: 487 01:14:18 -870.076988 5.8940 BFGS: 488 01:14:18 -870.389375 5.9778 BFGS: 489 01:14:18 -870.703325 6.0334 BFGS: 490 01:14:18 -871.020267 6.0572 BFGS: 491 01:14:18 -871.338672 6.0643 BFGS: 492 01:14:18 -871.657579 6.0508 BFGS: 493 01:14:18 -871.974924 6.0307 BFGS: 494 01:14:18 -872.290372 5.9948 BFGS: 495 01:14:18 -872.602233 5.9565 BFGS: 496 01:14:18 -872.910078 5.9074 BFGS: 497 01:14:18 -873.212940 5.8596 BFGS: 498 01:14:19 -873.510351 5.8037 BFGS: 499 01:14:19 -873.801605 5.7482 BFGS: 500 01:14:19 -874.084815 5.6865 BFGS: 501 01:14:19 -874.361138 5.6306 BFGS: 502 01:14:19 -874.630375 5.5711 BFGS: 503 01:14:19 -874.892547 5.5151 BFGS: 504 01:14:19 -875.147611 5.4566 BFGS: 505 01:14:19 -875.396206 5.4024 BFGS: 506 01:14:19 -875.638659 5.3469 BFGS: 507 01:14:19 -875.874839 5.2946 BFGS: 508 01:14:19 -876.106048 5.2422 BFGS: 509 01:14:19 -876.332158 5.1931 BFGS: 510 01:14:19 -876.553981 5.1425 BFGS: 511 01:14:19 -876.771796 5.0977 BFGS: 512 01:14:19 -876.986084 5.0521 BFGS: 513 01:14:19 -877.197049 5.0132 BFGS: 514 01:14:19 -877.405143 4.9737 BFGS: 515 01:14:19 -877.610644 4.9393 BFGS: 516 01:14:20 -877.813855 4.9051 BFGS: 517 01:14:20 -878.014905 4.8758 BFGS: 518 01:14:20 -878.214118 4.8453 BFGS: 519 01:14:20 -878.411718 4.8237 BFGS: 520 01:14:20 -878.608076 4.7974 BFGS: 521 01:14:20 -878.800544 4.7732 BFGS: 522 01:14:20 -878.992569 4.7492 BFGS: 523 01:14:20 -879.184922 4.7252 BFGS: 524 01:14:20 -879.377203 4.6988 BFGS: 525 01:14:20 -879.570197 4.6748 BFGS: 526 01:14:20 -879.763856 4.6486 BFGS: 527 01:14:20 -879.959247 4.6203 BFGS: 528 01:14:20 -880.156566 4.5866 BFGS: 529 01:14:20 -880.356415 4.5514 BFGS: 530 01:14:20 -880.559866 4.5064 BFGS: 531 01:14:20 -880.768426 4.6035 BFGS: 532 01:14:20 -880.982721 4.7206 BFGS: 533 01:14:20 -881.203836 4.8427 BFGS: 534 01:14:20 -881.434116 4.9536 BFGS: 535 01:14:21 -881.677896 5.0652 BFGS: 536 01:14:21 -881.939893 5.1543 BFGS: 537 01:14:21 -882.229160 5.2471 BFGS: 538 01:14:21 -882.564495 5.2787 BFGS: 539 01:14:21 -882.943831 5.4424 BFGS: 540 01:14:21 -883.245475 5.4375 BFGS: 541 01:14:21 -883.536455 5.3671 BFGS: 542 01:14:21 -883.822812 5.1743 BFGS: 543 01:14:21 -884.137711 5.0371 BFGS: 544 01:14:21 -884.470230 5.2003 BFGS: 545 01:14:21 -884.773743 5.2444 BFGS: 546 01:14:21 -885.066604 5.2760 BFGS: 547 01:14:21 -885.360301 5.2702 BFGS: 548 01:14:21 -885.660957 5.2236 BFGS: 549 01:14:21 -885.970640 5.1624 BFGS: 550 01:14:21 -886.290251 5.0509 BFGS: 551 01:14:21 -886.621041 4.9305 BFGS: 552 01:14:21 -886.962242 4.7520 BFGS: 553 01:14:22 -887.308758 4.5758 BFGS: 554 01:14:22 -887.658725 4.3427 BFGS: 555 01:14:22 -887.987591 4.1103 BFGS: 556 01:14:22 -888.295340 3.8522 BFGS: 557 01:14:22 -888.582537 3.5840 BFGS: 558 01:14:22 -888.849276 3.2889 BFGS: 559 01:14:22 -889.094743 2.9903 BFGS: 560 01:14:22 -889.317500 2.6672 BFGS: 561 01:14:22 -889.516167 2.3333 BFGS: 562 01:14:22 -889.687113 1.9691 BFGS: 563 01:14:22 -889.828999 1.6152 BFGS: 564 01:14:22 -889.938337 1.6391 BFGS: 565 01:14:22 -890.014112 1.6560 BFGS: 566 01:14:22 -890.053005 1.6495 BFGS: 567 01:14:22 -890.089277 1.6184 BFGS: 568 01:14:22 -890.141244 1.5463 BFGS: 569 01:14:22 -890.182310 1.4679 BFGS: 570 01:14:22 -890.214466 1.3901 BFGS: 571 01:14:23 -890.235777 1.3378 BFGS: 572 01:14:23 -890.255565 1.2725 BFGS: 573 01:14:23 -890.278350 1.1947 BFGS: 574 01:14:23 -890.309662 1.0574 BFGS: 575 01:14:23 -890.338140 0.9463 BFGS: 576 01:14:23 -890.365325 0.9697 BFGS: 577 01:14:23 -890.390584 0.9315 BFGS: 578 01:14:23 -890.416015 0.9831 BFGS: 579 01:14:23 -890.439520 0.9465 BFGS: 580 01:14:23 -890.458817 1.0075 BFGS: 581 01:14:23 -890.471932 1.0032 BFGS: 582 01:14:23 -890.480736 0.9686 BFGS: 583 01:14:23 -890.488366 1.0992 BFGS: 584 01:14:23 -890.498028 1.1218 BFGS: 585 01:14:23 -890.512332 1.0987 BFGS: 586 01:14:23 -890.529998 0.9256 BFGS: 587 01:14:23 -890.546949 0.8791 BFGS: 588 01:14:23 -890.560147 0.8458 BFGS: 589 01:14:24 -890.572294 0.7377 BFGS: 590 01:14:24 -890.585462 0.5994 BFGS: 591 01:14:24 -890.598778 0.6234 BFGS: 592 01:14:24 -890.610077 0.5797 BFGS: 593 01:14:24 -890.618128 0.6969 BFGS: 594 01:14:24 -890.622602 0.7905 BFGS: 595 01:14:24 -890.624918 0.8290 BFGS: 596 01:14:24 -890.626324 0.8324 BFGS: 597 01:14:24 -890.627265 0.8419 BFGS: 598 01:14:24 -890.628015 0.8399 BFGS: 599 01:14:24 -890.628804 0.8412 BFGS: 600 01:14:24 -890.629611 0.8211 BFGS: 601 01:14:24 -890.630558 0.8023 BFGS: 602 01:14:24 -890.632001 0.7620 BFGS: 603 01:14:24 -890.634978 0.7022 BFGS: 604 01:14:24 -890.641534 0.5886 BFGS: 605 01:14:24 -890.655089 0.4444 BFGS: 606 01:14:24 -890.676272 0.3216 BFGS: 607 01:14:24 -890.699474 0.2973 BFGS: 608 01:14:25 -890.712049 0.2156 BFGS: 609 01:14:25 -890.716697 0.1601 BFGS: 610 01:14:25 -890.718288 0.0844 BFGS: 611 01:14:25 -890.719052 0.0742 BFGS: 612 01:14:25 -890.719249 0.0682 BFGS: 613 01:14:25 -890.719276 0.0633 BFGS: 614 01:14:25 -890.719281 0.0621 BFGS: 615 01:14:25 -890.719285 0.0585 BFGS: 616 01:14:25 -890.719287 0.0558 BFGS: 617 01:14:25 -890.719288 0.0567 BFGS: 618 01:14:25 -890.719288 0.0574 BFGS: 619 01:14:25 -890.719288 0.0580 BFGS: 620 01:14:25 -890.719288 0.0582 BFGS: 621 01:14:25 -890.719288 0.0585 BFGS: 622 01:14:25 -890.719288 0.0586 BFGS: 623 01:14:25 -890.719289 0.0587 BFGS: 624 01:14:25 -890.719289 0.0587 BFGS: 625 01:14:25 -890.719290 0.0587 BFGS: 626 01:14:26 -890.719293 0.0584 BFGS: 627 01:14:26 -890.719301 0.0574 BFGS: 628 01:14:26 -890.719320 0.0545 BFGS: 629 01:14:26 -890.719364 0.0474 BFGS: 630 01:14:26 -890.719444 0.0332 BFGS: 631 01:14:26 -890.719541 0.0212 BFGS: 632 01:14:26 -890.719597 0.0099 BFGS: 633 01:14:26 -890.719609 0.0033 BFGS: 634 01:14:26 -890.719610 0.0004 BFGS: 635 01:14:26 -890.719610 0.0000 BFGS: 636 01:14:26 -890.719610 0.0000 BFGS: 637 01:14:26 -890.719610 0.0000 BFGS: 638 01:14:26 -890.719610 0.0000 BFGS: 639 01:14:26 -890.719610 0.0000 BFGS: 640 01:14:26 -890.719610 0.0000 BFGS: 641 01:14:26 -890.719610 0.0000 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