element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 13:47:03 -100.150711 2.9661 BFGS: 1 13:47:04 -100.958654 2.8864 BFGS: 2 13:47:04 -102.352807 2.7207 BFGS: 3 13:47:04 -104.354007 2.5403 BFGS: 4 13:47:04 -106.068208 2.4845 BFGS: 5 13:47:04 -107.802920 8.2709 BFGS: 6 13:47:04 -108.992867 6.3126 BFGS: 7 13:47:04 -109.647362 2.4771 BFGS: 8 13:47:04 -110.009473 2.2580 BFGS: 9 13:47:04 -110.326960 2.1586 BFGS: 10 13:47:05 -110.627978 2.1007 BFGS: 11 13:47:05 -110.908288 2.0381 BFGS: 12 13:47:05 -111.168614 1.9660 BFGS: 13 13:47:05 -111.410443 1.8842 BFGS: 14 13:47:05 -111.635334 1.7937 BFGS: 15 13:47:05 -111.844565 1.6947 BFGS: 16 13:47:05 -112.039370 1.6385 BFGS: 17 13:47:05 -112.221357 1.6387 BFGS: 18 13:47:05 -112.392029 1.6395 BFGS: 19 13:47:05 -112.552896 1.6409 BFGS: 20 13:47:05 -112.705601 1.6544 BFGS: 21 13:47:05 -112.852143 1.4675 BFGS: 22 13:47:05 -112.989911 0.9432 BFGS: 23 13:47:05 -113.120497 0.9716 BFGS: 24 13:47:05 -113.250261 1.0260 BFGS: 25 13:47:05 -113.381425 1.0911 BFGS: 26 13:47:05 -113.608952 3.8205 BFGS: 27 13:47:05 -113.770149 4.1442 BFGS: 28 13:47:05 -113.918546 4.5424 BFGS: 29 13:47:05 -114.128305 5.2275 BFGS: 30 13:47:05 -114.602430 6.9954 BFGS: 31 13:47:06 -115.326671 8.0137 BFGS: 32 13:47:06 -116.223118 7.6786 BFGS: 33 13:47:06 -116.964251 5.7318 BFGS: 34 13:47:06 -117.941378 7.0082 BFGS: 35 13:47:06 -118.925736 7.9738 BFGS: 36 13:47:06 -119.810940 7.5438 BFGS: 37 13:47:06 -120.339776 3.2301 BFGS: 38 13:47:06 -120.574546 1.5896 BFGS: 39 13:47:06 -120.648092 1.5267 BFGS: 40 13:47:06 -120.694395 1.4761 BFGS: 41 13:47:06 -120.770206 1.7942 BFGS: 42 13:47:06 -120.839984 1.7132 BFGS: 43 13:47:06 -120.901429 1.7670 BFGS: 44 13:47:06 -120.965306 1.9141 BFGS: 45 13:47:06 -121.032615 2.1263 BFGS: 46 13:47:06 -121.102915 2.3174 BFGS: 47 13:47:06 -121.175492 2.4870 BFGS: 48 13:47:06 -121.249566 2.6307 BFGS: 49 13:47:06 -121.324367 2.7455 BFGS: 50 13:47:07 -121.399127 2.8209 BFGS: 51 13:47:07 -121.473025 2.8527 BFGS: 52 13:47:07 -121.545178 2.8371 BFGS: 53 13:47:07 -121.614702 2.7607 BFGS: 54 13:47:07 -121.681448 2.6181 BFGS: 55 13:47:07 -121.746003 2.4368 BFGS: 56 13:47:07 -121.809643 2.2567 BFGS: 57 13:47:07 -121.873838 2.0410 BFGS: 58 13:47:07 -121.939754 1.8096 BFGS: 59 13:47:07 -122.007345 1.5883 BFGS: 60 13:47:07 -122.074972 1.4173 BFGS: 61 13:47:07 -122.139995 1.4464 BFGS: 62 13:47:07 -122.200072 1.4683 BFGS: 63 13:47:07 -122.255035 1.4842 BFGS: 64 13:47:07 -122.305659 1.4940 BFGS: 65 13:47:07 -122.352804 1.4988 BFGS: 66 13:47:07 -122.397316 1.4998 BFGS: 67 13:47:08 -122.439871 1.4976 BFGS: 68 13:47:08 -122.481080 1.4923 BFGS: 69 13:47:08 -122.520664 1.4855 BFGS: 70 13:47:08 -122.558532 1.4782 BFGS: 71 13:47:08 -122.594947 1.4703 BFGS: 72 13:47:08 -122.630432 1.4611 BFGS: 73 13:47:08 -122.666175 1.5028 BFGS: 74 13:47:08 -122.702715 1.5722 BFGS: 75 13:47:08 -122.740014 1.6455 BFGS: 76 13:47:08 -122.777691 1.7224 BFGS: 77 13:47:08 -122.814767 1.8019 BFGS: 78 13:47:08 -122.850654 1.8840 BFGS: 79 13:47:09 -122.885252 1.9687 BFGS: 80 13:47:09 -122.918458 2.0557 BFGS: 81 13:47:09 -122.950306 2.1443 BFGS: 82 13:47:09 -122.980826 2.2346 BFGS: 83 13:47:09 -123.010022 2.3267 BFGS: 84 13:47:09 -123.037941 2.4211 BFGS: 85 13:47:09 -123.064766 2.5155 BFGS: 86 13:47:10 -123.090812 2.6082 BFGS: 87 13:47:10 -123.116428 2.6992 BFGS: 88 13:47:10 -123.142100 2.7889 BFGS: 89 13:47:10 -123.168558 2.8777 BFGS: 90 13:47:10 -123.197036 2.9664 BFGS: 91 13:47:10 -123.229950 3.0595 BFGS: 92 13:47:10 -123.268611 3.1540 BFGS: 93 13:47:10 -123.297042 3.1369 BFGS: 94 13:47:10 -123.334919 3.0343 BFGS: 95 13:47:10 -123.362682 2.9112 BFGS: 96 13:47:10 -123.397104 2.7500 BFGS: 97 13:47:10 -123.431610 2.5930 BFGS: 98 13:47:10 -123.468436 2.4441 BFGS: 99 13:47:10 -123.505365 2.3149 BFGS: 100 13:47:10 -123.540385 2.2108 BFGS: 101 13:47:10 -123.574419 2.1237 BFGS: 102 13:47:10 -123.606392 2.0518 BFGS: 103 13:47:10 -123.636356 1.9909 BFGS: 104 13:47:10 -123.663721 1.9385 BFGS: 105 13:47:10 -123.689107 1.8895 BFGS: 106 13:47:10 -123.711800 1.8426 BFGS: 107 13:47:10 -123.732256 1.7956 BFGS: 108 13:47:11 -123.750541 1.7483 BFGS: 109 13:47:11 -123.765806 1.7040 BFGS: 110 13:47:11 -123.778541 1.6641 BFGS: 111 13:47:11 -123.792796 2.1776 BFGS: 112 13:47:11 -123.810430 2.9496 BFGS: 113 13:47:11 -123.826545 3.6652 BFGS: 114 13:47:11 -123.812068 4.3938 BFGS: 115 13:47:11 -123.855346 4.3299 BFGS: 116 13:47:11 -123.884182 4.7689 BFGS: 117 13:47:11 -123.940562 5.5992 BFGS: 118 13:47:11 -123.996385 6.3337 BFGS: 119 13:47:11 -124.051612 6.9616 BFGS: 120 13:47:11 -124.108066 7.4919 BFGS: 121 13:47:11 -124.166550 7.9219 BFGS: 122 13:47:11 -124.228436 8.2518 BFGS: 123 13:47:11 -124.294522 8.4764 BFGS: 124 13:47:11 -124.366089 8.5902 BFGS: 125 13:47:11 -124.444174 8.5827 BFGS: 126 13:47:11 -124.530143 8.4412 BFGS: 127 13:47:11 -124.625087 8.1481 BFGS: 128 13:47:11 -124.730774 7.6812 BFGS: 129 13:47:11 -124.849231 7.0072 BFGS: 130 13:47:11 -124.978589 6.1207 BFGS: 131 13:47:11 -125.101754 5.1763 BFGS: 132 13:47:12 -125.220826 4.2312 BFGS: 133 13:47:12 -125.338148 3.3084 BFGS: 134 13:47:12 -125.452641 2.4371 BFGS: 135 13:47:12 -125.562003 1.6366 BFGS: 136 13:47:12 -125.659194 1.4848 BFGS: 137 13:47:12 -125.731823 1.3680 BFGS: 138 13:47:12 -125.760420 1.1672 BFGS: 139 13:47:12 -125.780445 1.0115 BFGS: 140 13:47:12 -125.796903 1.1993 BFGS: 141 13:47:12 -125.803789 1.2876 BFGS: 142 13:47:12 -125.814650 1.2895 BFGS: 143 13:47:12 -125.822758 1.2247 BFGS: 144 13:47:12 -125.833027 1.1848 BFGS: 145 13:47:12 -125.843664 1.2028 BFGS: 146 13:47:12 -125.854305 1.2255 BFGS: 147 13:47:12 -125.864351 1.2447 BFGS: 148 13:47:12 -125.873648 1.2650 BFGS: 149 13:47:12 -125.862548 2.6105 BFGS: 150 13:47:12 -125.882102 1.2571 BFGS: 151 13:47:12 -125.884337 1.2637 BFGS: 152 13:47:12 -125.888964 1.2745 BFGS: 153 13:47:12 -125.889575 1.2470 BFGS: 154 13:47:12 -125.890862 1.2152 BFGS: 155 13:47:13 -125.891902 1.2131 BFGS: 156 13:47:13 -125.893570 1.1570 BFGS: 157 13:47:13 -125.894397 1.1527 BFGS: 158 13:47:13 -125.894784 1.1876 BFGS: 159 13:47:13 -125.894999 1.2059 BFGS: 160 13:47:13 -125.895151 1.2142 BFGS: 161 13:47:13 -125.895236 1.2074 BFGS: 162 13:47:13 -125.895322 1.2025 BFGS: 163 13:47:13 -125.895338 1.1967 BFGS: 164 13:47:13 -125.895409 1.1884 BFGS: 165 13:47:13 -125.895505 1.1868 BFGS: 166 13:47:13 -125.895727 1.1861 BFGS: 167 13:47:13 -125.896055 1.1789 BFGS: 168 13:47:13 -125.896387 1.1679 BFGS: 169 13:47:13 -125.896533 1.1797 BFGS: 170 13:47:13 -125.896568 1.1837 BFGS: 171 13:47:13 -125.896580 1.1859 BFGS: 172 13:47:13 -125.896585 1.1883 BFGS: 173 13:47:13 -125.896586 1.1886 BFGS: 174 13:47:13 -125.896601 1.1908 BFGS: 175 13:47:13 -125.896651 1.1931 BFGS: 176 13:47:13 -125.897156 1.2003 BFGS: 177 13:47:13 -125.898889 1.2319 BFGS: 178 13:47:13 -125.903367 1.2801 BFGS: 179 13:47:13 -125.916357 1.3722 BFGS: 180 13:47:13 -125.931304 1.4375 BFGS: 181 13:47:13 -125.949506 1.4886 BFGS: 182 13:47:13 -125.962717 1.4941 BFGS: 183 13:47:13 -125.975080 1.4537 BFGS: 184 13:47:13 -125.996547 1.3661 BFGS: 185 13:47:14 -126.042262 1.2265 BFGS: 186 13:47:14 -126.112354 0.9800 BFGS: 187 13:47:14 -126.087754 4.3208 BFGS: 188 13:47:14 -126.159878 2.9339 BFGS: 189 13:47:14 -126.226045 2.4641 BFGS: 190 13:47:14 -126.264403 1.9415 BFGS: 191 13:47:14 -126.292738 1.6034 BFGS: 192 13:47:14 -126.314627 1.3402 BFGS: 193 13:47:14 -126.331870 1.1429 BFGS: 194 13:47:14 -126.354632 0.8056 BFGS: 195 13:47:14 -126.364943 0.8578 BFGS: 196 13:47:14 -126.374991 0.8135 BFGS: 197 13:47:14 -126.378637 0.8113 BFGS: 198 13:47:14 -126.380116 0.7894 BFGS: 199 13:47:14 -126.380591 0.8076 BFGS: 200 13:47:14 -126.380776 0.8046 BFGS: 201 13:47:14 -126.380902 0.8094 BFGS: 202 13:47:14 -126.380957 0.8086 BFGS: 203 13:47:14 -126.380999 0.8086 BFGS: 204 13:47:14 -126.381003 0.8075 BFGS: 205 13:47:14 -126.381045 0.8026 BFGS: 206 13:47:14 -126.381118 0.7967 BFGS: 207 13:47:14 -126.381296 0.7881 BFGS: 208 13:47:14 -126.381772 0.7741 BFGS: 209 13:47:14 -126.383004 0.7512 BFGS: 210 13:47:14 -126.386223 0.7153 BFGS: 211 13:47:14 -126.394469 0.7612 BFGS: 212 13:47:14 -126.409379 1.1338 BFGS: 213 13:47:14 -126.424551 1.3544 BFGS: 214 13:47:14 -126.440408 1.4831 BFGS: 215 13:47:14 -126.456701 1.5574 BFGS: 216 13:47:14 -126.473173 1.5953 BFGS: 217 13:47:14 -126.489614 1.6076 BFGS: 218 13:47:14 -126.505890 1.6013 BFGS: 219 13:47:14 -126.521863 1.5810 BFGS: 220 13:47:14 -126.537463 1.5501 BFGS: 221 13:47:14 -126.552592 1.5112 BFGS: 222 13:47:14 -126.567250 1.4660 BFGS: 223 13:47:14 -126.581328 1.4166 BFGS: 224 13:47:14 -126.594905 1.3625 BFGS: 225 13:47:14 -126.607783 1.3083 BFGS: 226 13:47:14 -126.620267 1.2474 BFGS: 227 13:47:14 -126.631758 1.1949 BFGS: 228 13:47:14 -126.643409 1.1194 BFGS: 229 13:47:14 -126.653057 1.0862 BFGS: 230 13:47:14 -126.664096 0.9796 BFGS: 231 13:47:14 -126.672718 0.9408 BFGS: 232 13:47:14 -126.681613 0.8657 BFGS: 233 13:47:14 -126.689469 0.8104 BFGS: 234 13:47:14 -126.696914 0.7446 BFGS: 235 13:47:14 -126.703660 0.6852 BFGS: 236 13:47:14 -126.709870 0.6217 BFGS: 237 13:47:14 -126.715457 0.5616 BFGS: 238 13:47:14 -126.720490 0.4991 BFGS: 239 13:47:14 -126.724929 0.4396 BFGS: 240 13:47:14 -126.728817 0.3780 BFGS: 241 13:47:14 -126.732129 0.3202 BFGS: 242 13:47:14 -126.734906 0.2594 BFGS: 243 13:47:15 -126.737121 0.2054 BFGS: 244 13:47:15 -126.738823 0.1444 BFGS: 245 13:47:15 -126.739978 0.1032 BFGS: 246 13:47:15 -126.740652 0.0428 BFGS: 247 13:47:15 -126.740794 0.0709 BFGS: 248 13:47:15 -126.740815 0.0675 BFGS: 249 13:47:15 -126.740836 0.0623 BFGS: 250 13:47:15 -126.740840 0.0623 BFGS: 251 13:47:15 -126.740844 0.0630 BFGS: 252 13:47:15 -126.740845 0.0637 BFGS: 253 13:47:15 -126.740847 0.0646 BFGS: 254 13:47:15 -126.740848 0.0654 BFGS: 255 13:47:15 -126.740850 0.0662 BFGS: 256 13:47:15 -126.740853 0.0670 BFGS: 257 13:47:15 -126.740857 0.0678 BFGS: 258 13:47:15 -126.740867 0.0689 BFGS: 259 13:47:15 -126.740890 0.0706 BFGS: 260 13:47:15 -126.740949 0.0730 BFGS: 261 13:47:15 -126.741089 0.1094 BFGS: 262 13:47:15 -126.741386 0.1495 BFGS: 263 13:47:15 -126.741857 0.1599 BFGS: 264 13:47:15 -126.742284 0.1059 BFGS: 265 13:47:15 -126.742445 0.0335 BFGS: 266 13:47:15 -126.742465 0.0049 BFGS: 267 13:47:15 -126.742466 0.0009 BFGS: 268 13:47:15 -126.742466 0.0003 BFGS: 269 13:47:16 -126.742466 0.0001 BFGS: 270 13:47:16 -126.742466 0.0000 BFGS: 271 13:47:16 -126.742466 0.0000 BFGS: 272 13:47:16 -126.742466 0.0000 BFGS: 273 13:47:16 -126.742466 0.0000 BFGS: 274 13:47:16 -126.742466 0.0000 BFGS: 275 13:47:16 -126.742466 0.0000 BFGS: 276 13:47:16 -126.742466 0.0000 Minimization converged after 276 steps. Maximum force component: 3.2977228778111912e-09 eV/Angstrom Maximum stress component: 2.340573345194304e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.25521345e-01 2.11759654e-01 9.79998744e-01] [3.74478655e-01 2.11759654e-01 5.20001256e-01] [1.25521345e-01 7.11759654e-01 9.79998744e-01] [8.74478655e-01 7.11759654e-01 5.20001256e-01] [3.74478655e-01 7.88240346e-01 2.00012564e-02] [6.25521345e-01 7.88240346e-01 4.79998744e-01] [8.74478655e-01 2.88240346e-01 2.00012564e-02] [1.25521345e-01 2.88240346e-01 4.79998744e-01] [1.33091593e-18 5.76231336e-01 2.50000000e-01] [5.00000000e-01 7.62313365e-02 2.50000000e-01] [1.00000000e+00 4.23768664e-01 7.50000000e-01] [5.00000000e-01 9.23768664e-01 7.50000000e-01] [5.98266966e-01 4.20105405e-01 6.40672293e-01] [4.01733034e-01 4.20105405e-01 8.59327707e-01] [9.82669664e-02 9.20105405e-01 6.40672293e-01] [9.01733034e-01 9.20105405e-01 8.59327707e-01] [4.01733034e-01 5.79894595e-01 3.59327707e-01] [5.98266966e-01 5.79894595e-01 1.40672293e-01] [9.01733034e-01 7.98945949e-02 3.59327707e-01] [9.82669664e-02 7.98945949e-02 1.40672293e-01] [7.04232887e-01 8.98324993e-01 7.87626568e-01] [2.95767113e-01 8.98324993e-01 7.12373432e-01] [2.04232887e-01 3.98324993e-01 7.87626568e-01] [7.95767113e-01 3.98324993e-01 7.12373432e-01] [2.95767113e-01 1.01675007e-01 2.12373432e-01] [7.04232887e-01 1.01675007e-01 2.87626568e-01] [7.95767113e-01 6.01675007e-01 2.12373432e-01] [2.04232887e-01 6.01675007e-01 2.87626568e-01]] cellpar = Cell([[12.395509130935661, 3.52677806029411e-17, 1.2391534005299123], [-4.546078289629703e-18, 4.806998522614038, -1.6458159331245986e-17], [0.36524328253904503, -1.5404867467327575e-17, 4.53739386937676]]) forces = [[ 2.86571451e-10 -5.86201074e-10 -3.29772288e-09] [-2.86571451e-10 -5.86201074e-10 3.29772288e-09] [ 2.86571451e-10 -5.86201074e-10 -3.29772288e-09] [-2.86571451e-10 -5.86201074e-10 3.29772288e-09] [-2.86571451e-10 5.86201074e-10 3.29772288e-09] [ 2.86571451e-10 5.86201074e-10 -3.29772288e-09] [-2.86571451e-10 5.86201074e-10 3.29772288e-09] [ 2.86571451e-10 5.86201074e-10 -3.29772288e-09] [ 1.76055422e-27 -1.86160048e-09 6.37373139e-27] [ 1.76055422e-27 -1.86160048e-09 6.37373139e-27] [-1.79505753e-27 1.86160048e-09 -6.32037151e-27] [-1.75594420e-27 1.86160048e-09 -6.31646143e-27] [-1.03410923e-09 -6.11539582e-10 -6.25183907e-10] [ 1.03410923e-09 -6.11539582e-10 6.25183907e-10] [-1.03410923e-09 -6.11539582e-10 -6.25183907e-10] [ 1.03410923e-09 -6.11539582e-10 6.25183907e-10] [ 1.03410923e-09 6.11539582e-10 6.25183907e-10] [-1.03410923e-09 6.11539582e-10 -6.25183907e-10] [ 1.03410923e-09 6.11539582e-10 6.25183907e-10] [-1.03410923e-09 6.11539582e-10 -6.25183907e-10] [ 1.75489370e-09 3.03673317e-10 2.40607228e-09] [-1.75489370e-09 3.03673317e-10 -2.40607228e-09] [ 1.75489370e-09 3.03673317e-10 2.40607228e-09] [-1.75489370e-09 3.03673317e-10 -2.40607228e-09] [-1.75489370e-09 -3.03673317e-10 -2.40607228e-09] [ 1.75489370e-09 -3.03673317e-10 2.40607228e-09] [-1.75489370e-09 -3.03673317e-10 -2.40607228e-09] [ 1.75489370e-09 -3.03673317e-10 2.40607228e-09]] stress = [-1.28967263e-10 -2.32498572e-10 -2.34057335e-10 -3.81576578e-29 -1.42797712e-11 -9.02019146e-29] energy per atom = -4.526516641579269 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 13:47:20 -102.529158 2.6863 BFGS: 1 13:47:20 -104.203967 2.6829 BFGS: 2 13:47:20 -106.631306 2.3017 BFGS: 3 13:47:20 -108.485932 2.1121 BFGS: 4 13:47:20 -110.514794 8.6210 BFGS: 5 13:47:20 -111.665642 2.1435 BFGS: 6 13:47:20 -112.049627 1.9666 BFGS: 7 13:47:20 -112.423337 1.9244 BFGS: 8 13:47:20 -112.710701 1.8774 BFGS: 9 13:47:20 -112.953746 1.8056 BFGS: 10 13:47:20 -113.167171 1.7357 BFGS: 11 13:47:20 -113.353909 1.6506 BFGS: 12 13:47:20 -113.519601 1.5578 BFGS: 13 13:47:20 -113.667821 1.4538 BFGS: 14 13:47:20 -113.801353 1.3423 BFGS: 15 13:47:20 -113.921652 1.2235 BFGS: 16 13:47:20 -114.029817 1.0983 BFGS: 17 13:47:20 -114.126665 0.9665 BFGS: 18 13:47:20 -114.212945 0.8622 BFGS: 19 13:47:20 -114.289398 0.7614 BFGS: 20 13:47:20 -114.356844 0.6589 BFGS: 21 13:47:20 -114.416277 0.5660 BFGS: 22 13:47:20 -114.512901 2.8570 BFGS: 23 13:47:20 -114.627117 4.1403 BFGS: 24 13:47:21 -114.743336 3.5283 BFGS: 25 13:47:21 -114.873515 3.9950 BFGS: 26 13:47:21 -115.008166 4.6179 BFGS: 27 13:47:21 -115.374865 6.0203 BFGS: 28 13:47:21 -116.284862 7.7279 BFGS: 29 13:47:21 -116.744753 8.5888 BFGS: 30 13:47:21 -117.987702 8.7647 BFGS: 31 13:47:21 -119.342121 6.8182 BFGS: 32 13:47:21 -120.020181 7.2699 BFGS: 33 13:47:21 -120.599714 5.8872 BFGS: 34 13:47:21 -121.171423 5.3509 BFGS: 35 13:47:21 -121.550641 3.9191 BFGS: 36 13:47:21 -121.649948 2.3011 BFGS: 37 13:47:21 -121.746709 1.9867 BFGS: 38 13:47:21 -121.805667 2.1693 BFGS: 39 13:47:21 -121.862470 2.0615 BFGS: 40 13:47:21 -121.923279 1.9488 BFGS: 41 13:47:21 -121.989349 2.2561 BFGS: 42 13:47:21 -122.057790 2.6563 BFGS: 43 13:47:21 -122.125784 2.9696 BFGS: 44 13:47:21 -122.189874 3.3849 BFGS: 45 13:47:21 -122.247661 3.8805 BFGS: 46 13:47:21 -122.304750 4.3747 BFGS: 47 13:47:21 -122.369897 5.2247 BFGS: 48 13:47:21 -122.470582 5.5766 BFGS: 49 13:47:21 -122.632173 5.5396 BFGS: 50 13:47:21 -122.763733 4.6007 BFGS: 51 13:47:21 -122.756997 3.5858 BFGS: 52 13:47:21 -122.807171 3.5410 BFGS: 53 13:47:21 -122.838219 2.7822 BFGS: 54 13:47:21 -122.859895 2.8238 BFGS: 55 13:47:21 -122.934480 3.0730 BFGS: 56 13:47:22 -123.001200 3.2876 BFGS: 57 13:47:22 -123.066648 3.4772 BFGS: 58 13:47:22 -123.131739 3.6521 BFGS: 59 13:47:22 -123.196501 3.8166 BFGS: 60 13:47:22 -123.260727 3.9703 BFGS: 61 13:47:22 -123.324255 4.1090 BFGS: 62 13:47:22 -123.386726 4.2289 BFGS: 63 13:47:22 -123.447885 4.3247 BFGS: 64 13:47:22 -123.507771 4.3904 BFGS: 65 13:47:22 -123.566714 4.3580 BFGS: 66 13:47:22 -123.607682 3.0087 BFGS: 67 13:47:22 -123.730198 3.3297 BFGS: 68 13:47:22 -123.807968 3.0383 BFGS: 69 13:47:22 -123.902283 2.6681 BFGS: 70 13:47:22 -124.003540 2.3614 BFGS: 71 13:47:22 -124.111165 2.0619 BFGS: 72 13:47:22 -124.221063 1.7891 BFGS: 73 13:47:22 -124.330100 1.5073 BFGS: 74 13:47:22 -124.441905 1.5716 BFGS: 75 13:47:22 -124.538503 1.6215 BFGS: 76 13:47:22 -124.612483 1.4723 BFGS: 77 13:47:22 -124.657715 1.2302 BFGS: 78 13:47:22 -124.687436 0.9717 BFGS: 79 13:47:22 -124.706229 1.2366 BFGS: 80 13:47:22 -124.733987 1.5296 BFGS: 81 13:47:22 -124.759925 1.6309 BFGS: 82 13:47:22 -124.790212 1.6246 BFGS: 83 13:47:22 -124.821043 1.6031 BFGS: 84 13:47:22 -124.852584 1.5976 BFGS: 85 13:47:22 -124.885011 1.6046 BFGS: 86 13:47:22 -124.917856 1.6106 BFGS: 87 13:47:23 -124.951585 1.6889 BFGS: 88 13:47:23 -124.986747 1.7712 BFGS: 89 13:47:23 -125.023949 1.8453 BFGS: 90 13:47:23 -125.063216 1.9019 BFGS: 91 13:47:23 -125.105609 1.9240 BFGS: 92 13:47:23 -125.150639 1.9168 BFGS: 93 13:47:23 -125.198607 1.8877 BFGS: 94 13:47:23 -125.249418 1.7900 BFGS: 95 13:47:23 -125.303820 1.7895 BFGS: 96 13:47:23 -125.385442 1.9019 BFGS: 97 13:47:23 -125.463199 1.9794 BFGS: 98 13:47:23 -125.532511 1.9867 BFGS: 99 13:47:23 -125.593904 1.9160 BFGS: 100 13:47:23 -125.647791 1.7723 BFGS: 101 13:47:23 -125.693472 1.6216 BFGS: 102 13:47:23 -125.729918 1.5043 BFGS: 103 13:47:23 -125.757597 1.4042 BFGS: 104 13:47:23 -125.779917 1.3280 BFGS: 105 13:47:23 -125.808826 1.4297 BFGS: 106 13:47:23 -125.827593 1.2958 BFGS: 107 13:47:23 -125.874065 2.0076 BFGS: 108 13:47:23 -125.899990 1.8577 BFGS: 109 13:47:23 -125.943454 1.5076 BFGS: 110 13:47:23 -125.953706 1.6101 BFGS: 111 13:47:23 -125.974580 1.3240 BFGS: 112 13:47:23 -125.987358 1.2410 BFGS: 113 13:47:23 -125.991051 1.2221 BFGS: 114 13:47:23 -126.011810 1.1018 BFGS: 115 13:47:23 -126.029190 1.0120 BFGS: 116 13:47:23 -126.046974 0.7765 BFGS: 117 13:47:24 -126.055808 0.5588 BFGS: 118 13:47:24 -126.061790 0.6294 BFGS: 119 13:47:24 -126.066883 0.6230 BFGS: 120 13:47:24 -126.073301 0.6152 BFGS: 121 13:47:24 -126.078597 0.6595 BFGS: 122 13:47:24 -126.081226 0.5731 BFGS: 123 13:47:24 -126.082615 0.5460 BFGS: 124 13:47:24 -126.084439 0.5293 BFGS: 125 13:47:24 -126.087414 0.5147 BFGS: 126 13:47:24 -126.089917 0.6294 BFGS: 127 13:47:24 -126.095373 0.5222 BFGS: 128 13:47:24 -126.100311 0.7252 BFGS: 129 13:47:24 -126.103041 0.7195 BFGS: 130 13:47:24 -126.108387 0.7106 BFGS: 131 13:47:24 -126.119622 0.7376 BFGS: 132 13:47:24 -126.135126 0.8034 BFGS: 133 13:47:24 -126.149548 0.8845 BFGS: 134 13:47:24 -126.156748 0.9708 BFGS: 135 13:47:24 -126.159512 0.9836 BFGS: 136 13:47:24 -126.163841 0.8183 BFGS: 137 13:47:24 -126.166729 0.6933 BFGS: 138 13:47:24 -126.183470 0.7182 BFGS: 139 13:47:24 -126.217162 1.0627 BFGS: 140 13:47:24 -126.241063 0.9811 BFGS: 141 13:47:24 -126.262048 0.7086 BFGS: 142 13:47:25 -126.279215 0.6859 BFGS: 143 13:47:25 -126.293929 0.7782 BFGS: 144 13:47:25 -126.287268 2.1250 BFGS: 145 13:47:25 -126.323140 1.4268 BFGS: 146 13:47:25 -126.365259 1.0555 BFGS: 147 13:47:25 -126.392364 1.0278 BFGS: 148 13:47:25 -126.419037 1.0956 BFGS: 149 13:47:25 -126.442458 1.1630 BFGS: 150 13:47:25 -126.462944 1.2202 BFGS: 151 13:47:25 -126.480354 1.2655 BFGS: 152 13:47:25 -126.496026 1.3177 BFGS: 153 13:47:25 -126.510638 1.3084 BFGS: 154 13:47:25 -126.523884 1.2983 BFGS: 155 13:47:25 -126.538749 1.3335 BFGS: 156 13:47:25 -126.553224 1.3404 BFGS: 157 13:47:25 -126.570041 1.3968 BFGS: 158 13:47:25 -126.590796 1.4789 BFGS: 159 13:47:25 -126.617570 1.5133 BFGS: 160 13:47:25 -126.652774 1.4839 BFGS: 161 13:47:25 -126.698715 1.3721 BFGS: 162 13:47:25 -126.625128 3.7801 BFGS: 163 13:47:25 -126.724018 1.0043 BFGS: 164 13:47:25 -126.732288 0.4232 BFGS: 165 13:47:25 -126.738627 0.5825 BFGS: 166 13:47:25 -126.741506 0.1130 BFGS: 167 13:47:25 -126.742007 0.1035 BFGS: 168 13:47:26 -126.742319 0.0738 BFGS: 169 13:47:26 -126.742412 0.0324 BFGS: 170 13:47:26 -126.742446 0.0301 BFGS: 171 13:47:26 -126.742461 0.0184 BFGS: 172 13:47:26 -126.742465 0.0055 BFGS: 173 13:47:26 -126.742466 0.0007 BFGS: 174 13:47:26 -126.742466 0.0002 BFGS: 175 13:47:26 -126.742466 0.0001 BFGS: 176 13:47:26 -126.742466 0.0000 BFGS: 177 13:47:26 -126.742466 0.0000 BFGS: 178 13:47:26 -126.742466 0.0000 BFGS: 179 13:47:26 -126.742466 0.0000 BFGS: 180 13:47:26 -126.742466 0.0000 BFGS: 181 13:47:26 -126.742466 0.0000 Minimization converged after 181 steps. Maximum force component: 6.0225487471979146e-09 eV/Angstrom Maximum stress component: 3.128080990160061e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87447866 0.71175965 0.02000126] [0.12552134 0.71175965 0.47999874] [0.37447866 0.21175965 0.02000126] [0.62552134 0.21175965 0.47999874] [0.12552134 0.28824035 0.97999874] [0.87447866 0.28824035 0.52000126] [0.62552134 0.78824035 0.97999874] [0.37447866 0.78824035 0.52000126] [1. 0.42376866 0.25 ] [0.5 0.92376866 0.25 ] [0. 0.57623134 0.75 ] [0.5 0.07623134 0.75 ] [0.90173303 0.92010541 0.35932771] [0.09826697 0.92010541 0.14067229] [0.40173303 0.42010541 0.35932771] [0.59826697 0.42010541 0.14067229] [0.09826697 0.07989459 0.64067229] [0.90173303 0.07989459 0.85932771] [0.59826697 0.57989459 0.64067229] [0.40173303 0.57989459 0.85932771] [0.79576711 0.39832499 0.21237343] [0.20423289 0.39832499 0.28762657] [0.29576711 0.89832499 0.21237343] [0.70423289 0.89832499 0.28762657] [0.20423289 0.60167501 0.78762657] [0.79576711 0.60167501 0.71237343] [0.70423289 0.10167501 0.78762657] [0.29576711 0.10167501 0.71237343]] cellpar = Cell([[12.445852947476496, 5.10349880440071e-18, -0.5337529192150564], [1.4965565695685505e-18, 4.806998522621813, 3.23668722318234e-18], [1.005918873017876, 3.4199378258493892e-18, 4.439535223625527]]) forces = [[-2.30088635e-09 -4.11382328e-09 -6.02254875e-09] [ 2.30088635e-09 -4.11382328e-09 6.02254875e-09] [-2.30088635e-09 -4.11382328e-09 -6.02254875e-09] [ 2.30088635e-09 -4.11382328e-09 6.02254875e-09] [ 2.30088635e-09 4.11382328e-09 6.02254875e-09] [-2.30088635e-09 4.11382328e-09 -6.02254875e-09] [ 2.30088635e-09 4.11382328e-09 6.02254875e-09] [-2.30088635e-09 4.11382328e-09 -6.02254875e-09] [-3.46636341e-30 -1.11340955e-11 -7.49689947e-30] [ 2.28136568e-29 -1.11340955e-11 -2.27687730e-29] [ 3.46636341e-30 1.11340955e-11 7.49689947e-30] [ 3.46636341e-30 1.11340955e-11 7.49689947e-30] [ 2.08189561e-09 5.58514295e-10 3.34591775e-09] [-2.08189561e-09 5.58514295e-10 -3.34591775e-09] [ 2.08189561e-09 5.58514295e-10 3.34591775e-09] [-2.08189561e-09 5.58514295e-10 -3.34591775e-09] [-2.08189561e-09 -5.58514295e-10 -3.34591775e-09] [ 2.08189561e-09 -5.58514295e-10 3.34591775e-09] [-2.08189561e-09 -5.58514295e-10 -3.34591775e-09] [ 2.08189561e-09 -5.58514295e-10 3.34591775e-09] [ 1.19531770e-09 -5.05860178e-09 4.65195452e-09] [-1.19531770e-09 -5.05860178e-09 -4.65195452e-09] [ 1.19531770e-09 -5.05860178e-09 4.65195452e-09] [-1.19531770e-09 -5.05860178e-09 -4.65195452e-09] [-1.19531770e-09 5.05860178e-09 -4.65195452e-09] [ 1.19531770e-09 5.05860178e-09 4.65195452e-09] [-1.19531770e-09 5.05860178e-09 -4.65195452e-09] [ 1.19531770e-09 5.05860178e-09 4.65195452e-09]] stress = [ 1.21443188e-10 -3.12808099e-10 -7.88202937e-11 1.12448843e-29 -3.31304876e-11 -5.25123503e-29] energy per atom = -4.526516641579282 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0