element(s): ['Fe', 'Si'] AFLOW prototype label: AB2_oC48_64_df_2g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8779', '0.78117819', '0.78998573', '0.21624666', '0.19293808', '0.81591147', '0.12823921', '0.72690822', '0.94929435', '0.87298184', '0.45617005', '0.77278118'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si', 'Si'] representative atom coordinates = [[0.21624666 0. 0. ] [0. 0.19293808 0.81591147] [0.62823921 0.22690822 0.94929435] [0.37298184 0.95617005 0.77278118]] spacegroup = 64 cell = [[9.8779, 0, 0], [0, 7.7164, 0], [0, 0, 7.8034]] ========================================= Step Time Energy fmax BFGS: 0 13:32:46 -590.191003 9.4944 BFGS: 1 13:32:46 -599.272409 9.6754 BFGS: 2 13:32:46 -604.103771 9.9475 BFGS: 3 13:32:47 -608.614831 10.1612 BFGS: 4 13:32:47 -612.997438 10.3844 BFGS: 5 13:32:47 -617.211592 10.5938 BFGS: 6 13:32:47 -621.231140 10.7841 BFGS: 7 13:32:47 -625.027599 10.9585 BFGS: 8 13:32:47 -628.587376 11.1070 BFGS: 9 13:32:47 -631.917665 11.2376 BFGS: 10 13:32:47 -635.027379 11.3391 BFGS: 11 13:32:47 -637.935908 11.4262 BFGS: 12 13:32:47 -640.664795 11.4893 BFGS: 13 13:32:47 -643.237991 11.5379 BFGS: 14 13:32:47 -645.677995 11.5674 BFGS: 15 13:32:47 -648.005780 11.5882 BFGS: 16 13:32:48 -650.236651 11.5874 BFGS: 17 13:32:48 -652.388584 11.5727 BFGS: 18 13:32:48 -654.471719 11.5461 BFGS: 19 13:32:48 -656.494363 11.5056 BFGS: 20 13:32:48 -658.463216 11.4510 BFGS: 21 13:32:48 -660.384649 11.3942 BFGS: 22 13:32:48 -662.260716 11.3175 BFGS: 23 13:32:48 -664.097389 11.2292 BFGS: 24 13:32:48 -665.894890 11.1263 BFGS: 25 13:32:48 -667.655977 11.0119 BFGS: 26 13:32:48 -669.382348 10.8865 BFGS: 27 13:32:48 -671.075717 10.7504 BFGS: 28 13:32:48 -672.737227 10.6069 BFGS: 29 13:32:48 -674.366336 10.4491 BFGS: 30 13:32:48 -675.963587 10.2839 BFGS: 31 13:32:49 -677.528779 10.1054 BFGS: 32 13:32:49 -679.063806 9.9194 BFGS: 33 13:32:49 -680.567735 9.7202 BFGS: 34 13:32:49 -682.041019 9.5115 BFGS: 35 13:32:49 -683.483329 9.2931 BFGS: 36 13:32:49 -684.894630 9.0657 BFGS: 37 13:32:50 -686.275012 8.8322 BFGS: 38 13:32:50 -687.624110 8.5889 BFGS: 39 13:32:50 -688.942450 8.3401 BFGS: 40 13:32:50 -690.229997 8.0824 BFGS: 41 13:32:50 -691.468452 7.8262 BFGS: 42 13:32:50 -692.656610 7.6312 BFGS: 43 13:32:50 -693.796708 7.4305 BFGS: 44 13:32:50 -694.890514 7.2272 BFGS: 45 13:32:51 -695.940180 7.0163 BFGS: 46 13:32:51 -696.946620 6.7997 BFGS: 47 13:32:51 -697.911710 6.5763 BFGS: 48 13:32:51 -698.835908 6.3483 BFGS: 49 13:32:51 -699.721052 6.1150 BFGS: 50 13:32:51 -700.567336 5.8805 BFGS: 51 13:32:52 -701.377048 5.6376 BFGS: 52 13:32:52 -702.148396 5.3873 BFGS: 53 13:32:52 -702.885186 5.1286 BFGS: 54 13:32:52 -703.584038 4.8654 BFGS: 55 13:32:52 -704.249037 4.5891 BFGS: 56 13:32:52 -704.875813 4.3120 BFGS: 57 13:32:52 -705.467808 4.0206 BFGS: 58 13:32:53 -706.021913 3.7271 BFGS: 59 13:32:53 -706.539875 3.4218 BFGS: 60 13:32:53 -707.019992 3.1106 BFGS: 61 13:32:53 -707.461560 2.7808 BFGS: 62 13:32:53 -707.861759 2.4460 BFGS: 63 13:32:53 -708.220254 2.0841 BFGS: 64 13:32:54 -708.532601 1.7285 BFGS: 65 13:32:54 -708.797581 1.3219 BFGS: 66 13:32:54 -709.008228 1.1598 BFGS: 67 13:32:54 -709.159406 0.7748 BFGS: 68 13:32:54 -709.247720 0.6385 BFGS: 69 13:32:54 -709.277620 0.5080 BFGS: 70 13:32:54 -709.296200 0.5383 BFGS: 71 13:32:54 -709.336672 0.4413 BFGS: 72 13:32:55 -709.348284 0.3673 BFGS: 73 13:32:55 -709.354054 0.4460 BFGS: 74 13:32:55 -709.361786 0.5010 BFGS: 75 13:32:55 -709.382028 0.5733 BFGS: 76 13:32:55 -709.402987 0.6058 BFGS: 77 13:32:56 -709.422988 0.6193 BFGS: 78 13:32:56 -709.442691 0.6140 BFGS: 79 13:32:56 -709.461700 0.6072 BFGS: 80 13:32:56 -709.480293 0.5927 BFGS: 81 13:32:56 -709.498188 0.5710 BFGS: 82 13:32:56 -709.515478 0.5439 BFGS: 83 13:32:56 -709.532139 0.5199 BFGS: 84 13:32:57 -709.548322 0.4896 BFGS: 85 13:32:57 -709.563996 0.4598 BFGS: 86 13:32:57 -709.579373 0.4322 BFGS: 87 13:32:57 -709.594592 0.4126 BFGS: 88 13:32:57 -709.609750 0.4782 BFGS: 89 13:32:57 -709.624999 0.5454 BFGS: 90 13:32:57 -709.640536 0.6152 BFGS: 91 13:32:57 -709.655961 0.6789 BFGS: 92 13:32:58 -709.671937 0.7433 BFGS: 93 13:32:58 -709.688338 0.8084 BFGS: 94 13:32:58 -709.704979 0.8731 BFGS: 95 13:32:58 -709.722066 0.9384 BFGS: 96 13:32:58 -709.739491 1.0039 BFGS: 97 13:32:58 -709.757212 1.0699 BFGS: 98 13:32:58 -709.775158 1.1360 BFGS: 99 13:32:59 -709.793322 1.2024 BFGS: 100 13:32:59 -709.811887 1.2698 BFGS: 101 13:32:59 -709.830334 1.3432 BFGS: 102 13:32:59 -709.848418 1.4139 BFGS: 103 13:32:59 -709.866050 1.4865 BFGS: 104 13:32:59 -709.882649 1.5593 BFGS: 105 13:32:59 -709.898046 1.6371 BFGS: 106 13:32:59 -709.913622 1.7151 BFGS: 107 13:33:00 -709.929909 1.7994 BFGS: 108 13:33:00 -709.946399 1.8820 BFGS: 109 13:33:00 -709.964008 1.9718 BFGS: 110 13:33:00 -709.982055 2.0610 BFGS: 111 13:33:00 -710.001324 2.1552 BFGS: 112 13:33:00 -710.021736 2.2476 BFGS: 113 13:33:00 -710.045258 2.3441 BFGS: 114 13:33:01 -710.064660 2.4399 BFGS: 115 13:33:01 -710.100426 2.5359 BFGS: 116 13:33:01 -710.134154 2.6270 BFGS: 117 13:33:01 -710.169573 2.7163 BFGS: 118 13:33:01 -710.208377 2.8038 BFGS: 119 13:33:01 -710.249721 2.8896 BFGS: 120 13:33:01 -710.295023 2.9746 BFGS: 121 13:33:01 -710.342967 3.0581 BFGS: 122 13:33:01 -710.393422 3.1375 BFGS: 123 13:33:01 -710.445484 3.2163 BFGS: 124 13:33:01 -710.501805 3.2955 BFGS: 125 13:33:01 -710.559640 3.3728 BFGS: 126 13:33:01 -710.620044 3.4477 BFGS: 127 13:33:01 -710.683070 3.5204 BFGS: 128 13:33:01 -710.747143 3.5940 BFGS: 129 13:33:01 -710.815860 3.6622 BFGS: 130 13:33:01 -710.885145 3.7276 BFGS: 131 13:33:01 -710.959957 3.7891 BFGS: 132 13:33:01 -711.037348 3.8482 BFGS: 133 13:33:01 -711.118798 3.9033 BFGS: 134 13:33:01 -711.203766 3.9543 BFGS: 135 13:33:01 -711.292961 4.0005 BFGS: 136 13:33:01 -711.386404 4.0407 BFGS: 137 13:33:01 -711.484728 4.0765 BFGS: 138 13:33:01 -711.585970 4.1023 BFGS: 139 13:33:02 -711.687026 4.1201 BFGS: 140 13:33:02 -711.786971 4.1206 BFGS: 141 13:33:02 -711.883797 4.1130 BFGS: 142 13:33:02 -711.978618 4.0898 BFGS: 143 13:33:02 -712.072291 4.0568 BFGS: 144 13:33:02 -712.161488 4.0171 BFGS: 145 13:33:02 -712.251213 3.9531 BFGS: 146 13:33:02 -712.335885 3.8935 BFGS: 147 13:33:02 -712.423898 3.7979 BFGS: 148 13:33:02 -712.505044 3.7226 BFGS: 149 13:33:02 -712.590456 3.6437 BFGS: 150 13:33:02 -712.670162 3.6552 BFGS: 151 13:33:02 -712.757165 3.6189 BFGS: 152 13:33:02 -712.837287 3.5990 BFGS: 153 13:33:02 -712.923614 3.5375 BFGS: 154 13:33:02 -713.006130 3.4799 BFGS: 155 13:33:02 -713.092401 3.3929 BFGS: 156 13:33:02 -713.176185 3.3025 BFGS: 157 13:33:02 -713.261670 3.1933 BFGS: 158 13:33:02 -713.345597 3.0745 BFGS: 159 13:33:02 -713.428679 2.9456 BFGS: 160 13:33:02 -713.512282 2.7982 BFGS: 161 13:33:03 -713.593444 2.6529 BFGS: 162 13:33:03 -713.677121 2.5149 BFGS: 163 13:33:03 -713.758954 2.4013 BFGS: 164 13:33:03 -713.843702 2.2666 BFGS: 165 13:33:03 -713.929799 2.1196 BFGS: 166 13:33:03 -714.020669 1.9545 BFGS: 167 13:33:03 -714.118182 1.7776 BFGS: 168 13:33:03 -714.225956 1.8330 BFGS: 169 13:33:03 -714.349713 1.8850 BFGS: 170 13:33:03 -714.494244 1.9371 BFGS: 171 13:33:03 -714.669642 1.9875 BFGS: 172 13:33:04 -714.886615 2.0372 BFGS: 173 13:33:04 -715.152980 2.0958 BFGS: 174 13:33:04 -715.479335 2.2100 BFGS: 175 13:33:04 -715.860011 2.4446 BFGS: 176 13:33:04 -716.277523 2.6598 BFGS: 177 13:33:04 -716.699254 2.8453 BFGS: 178 13:33:05 -717.112023 2.9820 BFGS: 179 13:33:05 -717.490814 3.0848 BFGS: 180 13:33:05 -717.851857 3.1351 BFGS: 181 13:33:05 -718.184876 3.1779 BFGS: 182 13:33:05 -718.505332 3.1988 BFGS: 183 13:33:06 -718.814437 3.2129 BFGS: 184 13:33:06 -719.118018 3.3280 BFGS: 185 13:33:06 -719.416412 3.5996 BFGS: 186 13:33:06 -719.708414 3.8659 BFGS: 187 13:33:07 -719.997175 4.1362 BFGS: 188 13:33:07 -720.277686 4.4022 BFGS: 189 13:33:07 -720.559085 4.6800 BFGS: 190 13:33:07 -720.826207 4.9388 BFGS: 191 13:33:07 -721.105346 5.2285 BFGS: 192 13:33:07 -721.363297 5.4853 BFGS: 193 13:33:08 -721.634110 5.7756 BFGS: 194 13:33:08 -721.892590 6.0454 BFGS: 195 13:33:08 -722.157410 6.3341 BFGS: 196 13:33:08 -722.413186 6.6120 BFGS: 197 13:33:08 -722.681148 6.9113 BFGS: 198 13:33:08 -722.953750 7.2127 BFGS: 199 13:33:08 -723.244527 7.5424 BFGS: 200 13:33:08 -723.554163 7.8878 BFGS: 201 13:33:09 -723.908586 8.2911 BFGS: 202 13:33:09 -724.353081 8.7968 BFGS: 203 13:33:09 -724.769545 9.1954 BFGS: 204 13:33:09 -724.971173 9.2005 BFGS: 205 13:33:09 -725.179789 9.2080 BFGS: 206 13:33:09 -725.419105 9.1672 BFGS: 207 13:33:09 -725.664819 9.1397 BFGS: 208 13:33:09 -725.942477 9.0696 BFGS: 209 13:33:10 -726.234637 9.0047 BFGS: 210 13:33:10 -726.560674 8.9035 BFGS: 211 13:33:10 -726.900507 8.9177 BFGS: 212 13:33:10 -727.278569 8.9879 BFGS: 213 13:33:10 -727.653616 9.0436 BFGS: 214 13:33:10 -727.998717 9.0977 BFGS: 215 13:33:10 -728.331407 9.1405 BFGS: 216 13:33:11 -728.647346 9.1809 BFGS: 217 13:33:11 -728.954516 9.2132 BFGS: 218 13:33:11 -729.251453 9.2428 BFGS: 219 13:33:11 -729.538254 9.2661 BFGS: 220 13:33:11 -729.822718 9.2870 BFGS: 221 13:33:11 -730.102084 9.3041 BFGS: 222 13:33:11 -730.376730 9.3179 BFGS: 223 13:33:11 -730.647172 9.3290 BFGS: 224 13:33:12 -730.917981 9.3364 BFGS: 225 13:33:12 -731.184665 9.3411 BFGS: 226 13:33:12 -731.453619 9.3426 BFGS: 227 13:33:12 -731.715286 9.3402 BFGS: 228 13:33:12 -731.985857 9.3360 BFGS: 229 13:33:12 -732.251948 9.3273 BFGS: 230 13:33:12 -732.521793 9.3160 BFGS: 231 13:33:12 -732.795623 9.2977 BFGS: 232 13:33:12 -733.072540 9.2767 BFGS: 233 13:33:12 -733.353014 9.2470 BFGS: 234 13:33:12 -733.639108 9.2156 BFGS: 235 13:33:12 -733.929627 9.1691 BFGS: 236 13:33:12 -734.226962 9.1276 BFGS: 237 13:33:12 -734.530064 9.0560 BFGS: 238 13:33:12 -734.842234 9.0073 BFGS: 239 13:33:12 -735.160248 8.9012 BFGS: 240 13:33:12 -735.486182 8.8381 BFGS: 241 13:33:12 -735.813009 8.7104 BFGS: 242 13:33:12 -736.169609 8.6033 BFGS: 243 13:33:12 -736.528810 8.4470 BFGS: 244 13:33:12 -736.913260 8.2883 BFGS: 245 13:33:13 -737.307472 8.0844 BFGS: 246 13:33:13 -737.729586 7.8616 BFGS: 247 13:33:13 -738.164660 7.5862 BFGS: 248 13:33:13 -738.637484 7.2744 BFGS: 249 13:33:13 -739.127696 6.8867 BFGS: 250 13:33:13 -739.658743 6.4502 BFGS: 251 13:33:13 -740.232957 5.8532 BFGS: 252 13:33:13 -740.847371 5.2159 BFGS: 253 13:33:13 -741.554523 4.0682 BFGS: 254 13:33:13 -742.223491 3.2708 BFGS: 255 13:33:13 -742.561366 2.3703 BFGS: 256 13:33:13 -742.818506 2.1102 BFGS: 257 13:33:13 -743.029346 1.9358 BFGS: 258 13:33:13 -743.222629 1.7335 BFGS: 259 13:33:13 -743.392444 1.5412 BFGS: 260 13:33:13 -743.543349 1.3413 BFGS: 261 13:33:13 -743.674742 1.1506 BFGS: 262 13:33:13 -743.788026 0.9636 BFGS: 263 13:33:13 -743.884259 0.8171 BFGS: 264 13:33:13 -743.964461 0.8579 BFGS: 265 13:33:13 -744.030690 0.8959 BFGS: 266 13:33:14 -744.084023 0.9325 BFGS: 267 13:33:14 -744.126394 0.9650 BFGS: 268 13:33:14 -744.159512 0.9957 BFGS: 269 13:33:14 -744.185376 1.0222 BFGS: 270 13:33:14 -744.205901 1.0450 BFGS: 271 13:33:14 -744.223217 1.0626 BFGS: 272 13:33:14 -744.239506 1.0803 BFGS: 273 13:33:14 -744.255424 1.0879 BFGS: 274 13:33:14 -744.272720 1.0981 BFGS: 275 13:33:14 -744.291234 1.1124 BFGS: 276 13:33:14 -744.311325 1.1175 BFGS: 277 13:33:14 -744.332573 1.1142 BFGS: 278 13:33:15 -744.354812 1.1092 BFGS: 279 13:33:15 -744.377980 1.1004 BFGS: 280 13:33:15 -744.401775 1.0868 BFGS: 281 13:33:15 -744.425808 1.0738 BFGS: 282 13:33:15 -744.450123 1.0598 BFGS: 283 13:33:15 -744.474449 1.0455 BFGS: 284 13:33:15 -744.498682 1.0282 BFGS: 285 13:33:15 -744.522553 1.0165 BFGS: 286 13:33:15 -744.547722 1.0035 BFGS: 287 13:33:15 -744.572426 0.9895 BFGS: 288 13:33:15 -744.598012 0.9770 BFGS: 289 13:33:15 -744.624133 0.9624 BFGS: 290 13:33:15 -744.652200 0.9354 BFGS: 291 13:33:15 -744.680846 0.9271 BFGS: 292 13:33:15 -744.710713 0.9231 BFGS: 293 13:33:15 -744.741658 0.9200 BFGS: 294 13:33:15 -744.774229 0.9259 BFGS: 295 13:33:16 -744.808627 0.9224 BFGS: 296 13:33:16 -744.843979 0.9273 BFGS: 297 13:33:16 -744.880700 0.9200 BFGS: 298 13:33:16 -744.919463 0.9180 BFGS: 299 13:33:16 -744.959743 0.9279 BFGS: 300 13:33:16 -744.999240 0.9085 BFGS: 301 13:33:16 -745.039485 0.8919 BFGS: 302 13:33:16 -745.073783 0.8974 BFGS: 303 13:33:16 -745.123254 0.8664 BFGS: 304 13:33:16 -745.177057 0.9344 BFGS: 305 13:33:16 -745.223300 0.9155 BFGS: 306 13:33:16 -745.269009 0.8864 BFGS: 307 13:33:16 -745.312294 0.8433 BFGS: 308 13:33:17 -745.348348 0.8695 BFGS: 309 13:33:17 -745.405569 0.9043 BFGS: 310 13:33:17 -745.457355 0.8917 BFGS: 311 13:33:17 -745.510877 0.8786 BFGS: 312 13:33:17 -745.564788 0.8651 BFGS: 313 13:33:17 -745.618870 0.8510 BFGS: 314 13:33:17 -745.673160 0.8370 BFGS: 315 13:33:17 -745.727430 0.8211 BFGS: 316 13:33:17 -745.781728 0.8042 BFGS: 317 13:33:17 -745.836000 0.7855 BFGS: 318 13:33:17 -745.890102 0.7649 BFGS: 319 13:33:17 -745.943988 0.8222 BFGS: 320 13:33:17 -745.997546 0.8899 BFGS: 321 13:33:17 -746.050671 0.9631 BFGS: 322 13:33:18 -746.103251 1.0412 BFGS: 323 13:33:18 -746.155172 1.1236 BFGS: 324 13:33:18 -746.206343 1.2100 BFGS: 325 13:33:18 -746.256647 1.3004 BFGS: 326 13:33:18 -746.305937 1.3936 BFGS: 327 13:33:18 -746.354235 1.4912 BFGS: 328 13:33:18 -746.401066 1.5878 BFGS: 329 13:33:18 -746.447203 1.6909 BFGS: 330 13:33:18 -746.491503 1.7914 BFGS: 331 13:33:18 -746.534823 1.8998 BFGS: 332 13:33:18 -746.576715 2.0085 BFGS: 333 13:33:18 -746.617279 2.1223 BFGS: 334 13:33:18 -746.656333 2.2347 BFGS: 335 13:33:18 -746.694064 2.3493 BFGS: 336 13:33:18 -746.730418 2.4628 BFGS: 337 13:33:18 -746.765887 2.5771 BFGS: 338 13:33:18 -746.800100 2.6907 BFGS: 339 13:33:18 -746.833727 2.8086 BFGS: 340 13:33:18 -746.866802 2.9247 BFGS: 341 13:33:18 -746.899850 3.0438 BFGS: 342 13:33:18 -746.932550 3.1582 BFGS: 343 13:33:18 -746.966073 3.2751 BFGS: 344 13:33:18 -746.999537 3.3836 BFGS: 345 13:33:18 -747.034213 3.5010 BFGS: 346 13:33:18 -747.070027 3.6122 BFGS: 347 13:33:18 -747.106854 3.7278 BFGS: 348 13:33:19 -747.144130 3.8381 BFGS: 349 13:33:19 -747.181912 3.9472 BFGS: 350 13:33:19 -747.223376 4.0620 BFGS: 351 13:33:19 -747.270073 4.1469 BFGS: 352 13:33:19 -747.306941 4.1420 BFGS: 353 13:33:19 -747.360276 4.2046 BFGS: 354 13:33:19 -747.420234 4.2788 BFGS: 355 13:33:19 -747.486978 4.3286 BFGS: 356 13:33:19 -747.560298 4.3769 BFGS: 357 13:33:19 -747.640374 4.4120 BFGS: 358 13:33:19 -747.727186 4.4368 BFGS: 359 13:33:19 -747.820509 4.4515 BFGS: 360 13:33:19 -747.920162 4.4610 BFGS: 361 13:33:19 -748.026187 4.4628 BFGS: 362 13:33:19 -748.138488 4.4597 BFGS: 363 13:33:19 -748.257117 4.4506 BFGS: 364 13:33:19 -748.382176 4.4365 BFGS: 365 13:33:19 -748.513362 4.4183 BFGS: 366 13:33:19 -748.650733 4.3974 BFGS: 367 13:33:19 -748.794446 4.3706 BFGS: 368 13:33:19 -748.944112 4.3418 BFGS: 369 13:33:19 -749.099825 4.3086 BFGS: 370 13:33:19 -749.261272 4.2754 BFGS: 371 13:33:19 -749.428691 4.2375 BFGS: 372 13:33:19 -749.602321 4.1966 BFGS: 373 13:33:19 -749.781534 4.1553 BFGS: 374 13:33:19 -749.965967 4.1119 BFGS: 375 13:33:20 -750.155753 4.1071 BFGS: 376 13:33:20 -750.351030 4.1636 BFGS: 377 13:33:20 -750.551300 4.2177 BFGS: 378 13:33:20 -750.756483 4.2692 BFGS: 379 13:33:20 -750.966703 4.3241 BFGS: 380 13:33:20 -751.181248 4.3696 BFGS: 381 13:33:20 -751.401375 4.4164 BFGS: 382 13:33:20 -751.626106 4.4625 BFGS: 383 13:33:20 -751.855381 4.5028 BFGS: 384 13:33:20 -752.089404 4.5480 BFGS: 385 13:33:20 -752.327247 4.5832 BFGS: 386 13:33:20 -752.569832 4.6176 BFGS: 387 13:33:20 -752.816462 4.6579 BFGS: 388 13:33:20 -753.067016 4.6872 BFGS: 389 13:33:21 -753.322279 4.7163 BFGS: 390 13:33:21 -753.580777 4.7424 BFGS: 391 13:33:21 -753.843146 4.7669 BFGS: 392 13:33:21 -754.109538 4.7904 BFGS: 393 13:33:21 -754.378997 4.8113 BFGS: 394 13:33:21 -754.652122 4.8316 BFGS: 395 13:33:21 -754.930441 4.8523 BFGS: 396 13:33:21 -755.210277 4.8711 BFGS: 397 13:33:21 -755.493265 4.8874 BFGS: 398 13:33:21 -755.779274 4.9004 BFGS: 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715 13:33:55 -838.735447 4.9847 BFGS: 716 13:33:55 -838.921415 5.0414 BFGS: 717 13:33:55 -839.095727 5.1016 BFGS: 718 13:33:55 -839.259781 5.1619 BFGS: 719 13:33:55 -839.414332 5.2244 BFGS: 720 13:33:55 -839.560333 5.2872 BFGS: 721 13:33:55 -839.698355 5.3516 BFGS: 722 13:33:56 -839.828992 5.4165 BFGS: 723 13:33:56 -839.952590 5.4825 BFGS: 724 13:33:56 -840.069454 5.5491 BFGS: 725 13:33:56 -840.179718 5.6166 BFGS: 726 13:33:56 -840.283506 5.6844 BFGS: 727 13:33:56 -840.380653 5.7521 BFGS: 728 13:33:56 -840.471327 5.8202 BFGS: 729 13:33:56 -840.555449 5.8872 BFGS: 730 13:33:56 -840.633012 5.9537 BFGS: 731 13:33:56 -840.704371 6.0169 BFGS: 732 13:33:56 -840.769836 6.0767 BFGS: 733 13:33:56 -840.831014 6.1307 BFGS: 734 13:33:56 -840.891135 6.1725 BFGS: 735 13:33:56 -840.955449 6.1929 BFGS: 736 13:33:56 -841.041931 6.1666 BFGS: 737 13:33:56 -841.171931 6.0343 BFGS: 738 13:33:56 -841.397744 5.7136 BFGS: 739 13:33:56 -841.645140 5.3547 BFGS: 740 13:33:56 -841.856381 5.0855 BFGS: 741 13:33:56 -842.089387 4.8215 BFGS: 742 13:33:56 -842.370834 4.5311 BFGS: 743 13:33:56 -842.720302 4.2000 BFGS: 744 13:33:56 -843.166049 3.8062 BFGS: 745 13:33:56 -843.745288 3.3221 BFGS: 746 13:33:56 -844.506541 2.7016 BFGS: 747 13:33:57 -845.440339 2.0930 BFGS: 748 13:33:57 -846.461017 1.9686 BFGS: 749 13:33:57 -847.564421 1.9754 BFGS: 750 13:33:57 -848.275800 1.7748 BFGS: 751 13:33:57 -848.620690 1.5849 BFGS: 752 13:33:57 -848.893595 1.4221 BFGS: 753 13:33:57 -849.143449 1.2806 BFGS: 754 13:33:57 -849.383041 1.2101 BFGS: 755 13:33:57 -849.616999 1.1685 BFGS: 756 13:33:57 -849.847638 1.1050 BFGS: 757 13:33:57 -850.074445 1.0236 BFGS: 758 13:33:57 -850.294005 0.9328 BFGS: 759 13:33:57 -850.506010 1.0152 BFGS: 760 13:33:57 -850.704899 1.0897 BFGS: 761 13:33:58 -850.887460 1.1570 BFGS: 762 13:33:58 -851.040885 1.2058 BFGS: 763 13:33:58 -851.110148 1.1506 BFGS: 764 13:33:58 -851.201283 1.0231 BFGS: 765 13:33:58 -851.266970 0.8951 BFGS: 766 13:33:58 -851.320819 0.7680 BFGS: 767 13:33:58 -851.364680 0.6335 BFGS: 768 13:33:58 -851.400283 0.4973 BFGS: 769 13:33:58 -851.427518 0.3541 BFGS: 770 13:33:58 -851.447046 0.3044 BFGS: 771 13:33:59 -851.458236 0.2237 BFGS: 772 13:33:59 -851.461481 0.1475 BFGS: 773 13:33:59 -851.463816 0.0701 BFGS: 774 13:33:59 -851.465126 0.0588 BFGS: 775 13:33:59 -851.465460 0.0242 BFGS: 776 13:33:59 -851.465549 0.0155 BFGS: 777 13:33:59 -851.465596 0.0087 BFGS: 778 13:33:59 -851.465605 0.0035 BFGS: 779 13:34:00 -851.465606 0.0023 BFGS: 780 13:34:00 -851.465607 0.0018 BFGS: 781 13:34:00 -851.465607 0.0009 BFGS: 782 13:34:00 -851.465607 0.0003 BFGS: 783 13:34:00 -851.465607 0.0002 BFGS: 784 13:34:00 -851.465607 0.0001 BFGS: 785 13:34:00 -851.465607 0.0001 BFGS: 786 13:34:00 -851.465607 0.0000 BFGS: 787 13:34:00 -851.465607 0.0000 BFGS: 788 13:34:00 -851.465607 0.0000 BFGS: 789 13:34:00 -851.465607 0.0000 BFGS: 790 13:34:00 -851.465607 0.0000 BFGS: 791 13:34:01 -851.465607 0.0000 BFGS: 792 13:34:01 -851.465607 0.0000 BFGS: 793 13:34:01 -851.465607 0.0000 BFGS: 794 13:34:01 -851.465607 0.0000 Minimization converged after 794 steps. Maximum force component: 4.223237673970786e-09 eV/Angstrom Maximum stress component: 2.1368407199216115e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 8.83143462e-33 4.35169611e-33] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 4.34212239e-33] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 1.07065568e-32] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 9.87640950e-33] [7.50000000e-01 3.98150973e-33 5.00000000e-01] [8.99157128e-17 2.50000000e-01 1.73756565e-11] [8.99157128e-17 2.50000000e-01 5.00000000e-01] [8.99157128e-17 7.50000000e-01 5.00000000e-01] [8.99157128e-17 7.50000000e-01 1.00000000e+00] [5.00000000e-01 7.50000000e-01 1.73756565e-11] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.00000000e+00] [6.66666667e-01 2.50000000e-01 7.50000000e-01] [3.33333333e-01 2.50000000e-01 2.50000000e-01] [3.33333333e-01 7.50000000e-01 7.50000000e-01] [6.66666667e-01 7.50000000e-01 2.50000000e-01] [1.66666667e-01 7.50000000e-01 7.50000000e-01] [8.33333333e-01 7.50000000e-01 2.50000000e-01] [8.33333333e-01 2.50000000e-01 7.50000000e-01] [1.66666667e-01 2.50000000e-01 2.50000000e-01] [3.33333333e-01 7.50000000e-01 2.50000000e-01] [6.66666667e-01 7.50000000e-01 7.50000000e-01] [6.66666667e-01 2.50000000e-01 2.50000000e-01] [3.33333333e-01 2.50000000e-01 7.50000000e-01] [8.33333333e-01 2.50000000e-01 2.50000000e-01] [1.66666667e-01 2.50000000e-01 7.50000000e-01] [1.66666667e-01 7.50000000e-01 2.50000000e-01] [8.33333333e-01 7.50000000e-01 7.50000000e-01] [4.16666667e-01 1.00000000e+00 7.50000000e-01] [5.83333333e-01 5.00000000e-01 2.50000000e-01] [5.83333333e-01 5.00000000e-01 7.50000000e-01] [4.16666667e-01 6.07546194e-12 2.50000000e-01] [9.16666667e-01 5.00000000e-01 7.50000000e-01] [8.33333333e-02 6.07547543e-12 2.50000000e-01] [8.33333333e-02 1.00000000e+00 7.50000000e-01] [9.16666667e-01 5.00000000e-01 2.50000000e-01] [5.83333333e-01 6.07549220e-12 2.50000000e-01] [4.16666667e-01 5.00000000e-01 7.50000000e-01] [4.16666667e-01 5.00000000e-01 2.50000000e-01] [5.83333333e-01 1.00000000e+00 7.50000000e-01] [8.33333333e-02 5.00000000e-01 2.50000000e-01] [9.16666667e-01 1.00000000e+00 7.50000000e-01] [9.16666667e-01 6.07547519e-12 2.50000000e-01] [8.33333333e-02 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[12.695741479168861, -2.9769555658318893e-35, 0.0], [8.779068379474431e-35, 7.329889760485143, 0.0], [0.0, 0.0, 4.589269047913043]]) forces = [[-3.83677308e-09 8.99664111e-45 -3.62029494e-30] [ 3.83677308e-09 -8.99664111e-45 -7.24058987e-30] [-3.83677308e-09 8.99664111e-45 -7.24058987e-30] [ 3.83677308e-09 -8.99664111e-45 -6.56178457e-30] [ 3.83677308e-09 -8.99664111e-45 3.62029494e-30] [-3.83677308e-09 8.99664111e-45 7.24058987e-30] [ 3.83677308e-09 -8.99664111e-45 7.24058987e-30] [-3.83677308e-09 8.99664111e-45 6.61835168e-30] [ 5.05820599e-44 4.22323767e-09 -2.93994480e-09] [-5.05820599e-44 -4.22323767e-09 -2.93994480e-09] [ 5.05820599e-44 4.22323767e-09 2.93994480e-09] [-5.05820599e-44 -4.22323767e-09 2.93994480e-09] [ 5.05820599e-44 4.22323767e-09 -2.93994480e-09] [-5.05820599e-44 -4.22323767e-09 -2.93994480e-09] [ 5.05820599e-44 4.22323767e-09 2.93994480e-09] [-5.05820599e-44 -4.22323767e-09 2.93994480e-09] [-1.87801533e-09 1.58125283e-09 2.92013049e-10] [ 1.87801533e-09 -1.58125283e-09 2.92013049e-10] [ 1.87801533e-09 1.58125283e-09 -2.92013049e-10] [-1.87801533e-09 -1.58125283e-09 -2.92013049e-10] [-1.87801533e-09 1.58125283e-09 2.92013049e-10] [ 1.87801533e-09 -1.58125283e-09 2.92013049e-10] [ 1.87801533e-09 1.58125283e-09 -2.92013049e-10] [-1.87801533e-09 -1.58125283e-09 -2.92013049e-10] [ 1.87801533e-09 -1.58125283e-09 -2.92013049e-10] [-1.87801533e-09 1.58125283e-09 -2.92013049e-10] [-1.87801533e-09 -1.58125283e-09 2.92013049e-10] [ 1.87801533e-09 1.58125283e-09 2.92013049e-10] [ 1.87801533e-09 -1.58125283e-09 -2.92013049e-10] [-1.87801533e-09 1.58125283e-09 -2.92013049e-10] [-1.87801533e-09 -1.58125283e-09 2.92013049e-10] [ 1.87801533e-09 1.58125283e-09 2.92013049e-10] [-2.32811425e-09 3.75483853e-09 3.72477277e-11] [ 2.32811425e-09 -3.75483853e-09 3.72477277e-11] [ 2.32811425e-09 3.75483853e-09 -3.72477277e-11] [-2.32811425e-09 -3.75483853e-09 -3.72477277e-11] [-2.32811425e-09 3.75483853e-09 3.72477277e-11] [ 2.32811425e-09 -3.75483853e-09 3.72477277e-11] [ 2.32811425e-09 3.75483853e-09 -3.72477277e-11] [-2.32811425e-09 -3.75483853e-09 -3.72477277e-11] [ 2.32811425e-09 -3.75483853e-09 -3.72477277e-11] [-2.32811425e-09 3.75483853e-09 -3.72477277e-11] [-2.32811425e-09 -3.75483853e-09 3.72477277e-11] [ 2.32811425e-09 3.75483853e-09 3.72477277e-11] [ 2.32811425e-09 -3.75483853e-09 -3.72477277e-11] [-2.32811425e-09 3.75483853e-09 -3.72477277e-11] [-2.32811425e-09 -3.75483853e-09 3.72477277e-11] [ 2.32811425e-09 3.75483853e-09 3.72477277e-11]] stress = [ 2.13684072e-10 1.22929559e-10 8.38060235e-11 0.00000000e+00 0.00000000e+00 -2.06853235e-45] energy per atom = -17.738866817035504 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oC48_64_df_2g, while relaxed is AB2_hP3_191_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.