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 11:30:28 -100.150711 2.9661 BFGS: 1 11:30:28 -100.958654 2.8864 BFGS: 2 11:30:28 -102.352807 2.7207 BFGS: 3 11:30:29 -104.354007 2.5403 BFGS: 4 11:30:29 -106.068208 2.4845 BFGS: 5 11:30:29 -107.802920 8.2709 BFGS: 6 11:30:29 -108.992867 6.3126 BFGS: 7 11:30:29 -109.647362 2.4771 BFGS: 8 11:30:29 -110.009473 2.2580 BFGS: 9 11:30:29 -110.326960 2.1586 BFGS: 10 11:30:29 -110.627978 2.1007 BFGS: 11 11:30:29 -110.908288 2.0381 BFGS: 12 11:30:29 -111.168614 1.9660 BFGS: 13 11:30:29 -111.410443 1.8842 BFGS: 14 11:30:29 -111.635334 1.7937 BFGS: 15 11:30:29 -111.844565 1.6947 BFGS: 16 11:30:29 -112.039370 1.6385 BFGS: 17 11:30:29 -112.221357 1.6387 BFGS: 18 11:30:30 -112.392029 1.6395 BFGS: 19 11:30:30 -112.552896 1.6409 BFGS: 20 11:30:30 -112.705601 1.6544 BFGS: 21 11:30:30 -112.852143 1.4675 BFGS: 22 11:30:30 -112.989911 0.9432 BFGS: 23 11:30:30 -113.120497 0.9716 BFGS: 24 11:30:30 -113.250261 1.0260 BFGS: 25 11:30:30 -113.381425 1.0911 BFGS: 26 11:30:30 -113.608952 3.8205 BFGS: 27 11:30:30 -113.770149 4.1442 BFGS: 28 11:30:30 -113.918546 4.5424 BFGS: 29 11:30:30 -114.128305 5.2275 BFGS: 30 11:30:30 -114.602430 6.9954 BFGS: 31 11:30:30 -115.326671 8.0137 BFGS: 32 11:30:31 -116.223118 7.6786 BFGS: 33 11:30:31 -116.964251 5.7318 BFGS: 34 11:30:31 -117.941378 7.0082 BFGS: 35 11:30:31 -118.925736 7.9738 BFGS: 36 11:30:31 -119.810940 7.5438 BFGS: 37 11:30:31 -120.339776 3.2301 BFGS: 38 11:30:31 -120.574546 1.5896 BFGS: 39 11:30:31 -120.648092 1.5267 BFGS: 40 11:30:31 -120.694395 1.4761 BFGS: 41 11:30:31 -120.770206 1.7942 BFGS: 42 11:30:31 -120.839984 1.7132 BFGS: 43 11:30:32 -120.901429 1.7670 BFGS: 44 11:30:32 -120.965306 1.9141 BFGS: 45 11:30:32 -121.032615 2.1263 BFGS: 46 11:30:32 -121.102915 2.3174 BFGS: 47 11:30:32 -121.175492 2.4870 BFGS: 48 11:30:32 -121.249566 2.6307 BFGS: 49 11:30:32 -121.324367 2.7455 BFGS: 50 11:30:32 -121.399127 2.8209 BFGS: 51 11:30:33 -121.473025 2.8527 BFGS: 52 11:30:33 -121.545178 2.8371 BFGS: 53 11:30:33 -121.614702 2.7607 BFGS: 54 11:30:33 -121.681448 2.6181 BFGS: 55 11:30:33 -121.746003 2.4368 BFGS: 56 11:30:33 -121.809643 2.2567 BFGS: 57 11:30:33 -121.873838 2.0410 BFGS: 58 11:30:34 -121.939754 1.8096 BFGS: 59 11:30:34 -122.007345 1.5883 BFGS: 60 11:30:34 -122.074972 1.4173 BFGS: 61 11:30:34 -122.139995 1.4464 BFGS: 62 11:30:34 -122.200072 1.4683 BFGS: 63 11:30:35 -122.255035 1.4842 BFGS: 64 11:30:35 -122.305659 1.4940 BFGS: 65 11:30:35 -122.352804 1.4988 BFGS: 66 11:30:35 -122.397316 1.4998 BFGS: 67 11:30:35 -122.439871 1.4976 BFGS: 68 11:30:35 -122.481080 1.4923 BFGS: 69 11:30:35 -122.520664 1.4855 BFGS: 70 11:30:35 -122.558532 1.4782 BFGS: 71 11:30:35 -122.594947 1.4703 BFGS: 72 11:30:35 -122.630432 1.4611 BFGS: 73 11:30:35 -122.666175 1.5028 BFGS: 74 11:30:36 -122.702715 1.5722 BFGS: 75 11:30:36 -122.740014 1.6455 BFGS: 76 11:30:36 -122.777691 1.7224 BFGS: 77 11:30:37 -122.814767 1.8019 BFGS: 78 11:30:37 -122.850654 1.8840 BFGS: 79 11:30:37 -122.885252 1.9687 BFGS: 80 11:30:37 -122.918458 2.0557 BFGS: 81 11:30:37 -122.950306 2.1443 BFGS: 82 11:30:37 -122.980826 2.2346 BFGS: 83 11:30:38 -123.010022 2.3267 BFGS: 84 11:30:38 -123.037941 2.4211 BFGS: 85 11:30:38 -123.064766 2.5155 BFGS: 86 11:30:38 -123.090812 2.6082 BFGS: 87 11:30:38 -123.116428 2.6992 BFGS: 88 11:30:38 -123.142100 2.7889 BFGS: 89 11:30:38 -123.168558 2.8777 BFGS: 90 11:30:38 -123.197036 2.9664 BFGS: 91 11:30:38 -123.229950 3.0595 BFGS: 92 11:30:39 -123.268611 3.1540 BFGS: 93 11:30:39 -123.297042 3.1369 BFGS: 94 11:30:39 -123.334919 3.0343 BFGS: 95 11:30:39 -123.362682 2.9112 BFGS: 96 11:30:39 -123.397104 2.7500 BFGS: 97 11:30:39 -123.431610 2.5930 BFGS: 98 11:30:39 -123.468436 2.4441 BFGS: 99 11:30:39 -123.505365 2.3149 BFGS: 100 11:30:39 -123.540385 2.2108 BFGS: 101 11:30:39 -123.574419 2.1237 BFGS: 102 11:30:39 -123.606392 2.0518 BFGS: 103 11:30:39 -123.636356 1.9909 BFGS: 104 11:30:39 -123.663721 1.9385 BFGS: 105 11:30:39 -123.689107 1.8895 BFGS: 106 11:30:39 -123.711800 1.8426 BFGS: 107 11:30:39 -123.732256 1.7956 BFGS: 108 11:30:39 -123.750541 1.7483 BFGS: 109 11:30:39 -123.765806 1.7040 BFGS: 110 11:30:39 -123.778541 1.6641 BFGS: 111 11:30:39 -123.792796 2.1776 BFGS: 112 11:30:39 -123.810430 2.9496 BFGS: 113 11:30:39 -123.826545 3.6652 BFGS: 114 11:30:39 -123.812068 4.3939 BFGS: 115 11:30:39 -123.855346 4.3299 BFGS: 116 11:30:39 -123.884182 4.7689 BFGS: 117 11:30:39 -123.940562 5.5992 BFGS: 118 11:30:39 -123.996385 6.3337 BFGS: 119 11:30:39 -124.051612 6.9616 BFGS: 120 11:30:39 -124.108066 7.4919 BFGS: 121 11:30:39 -124.166550 7.9219 BFGS: 122 11:30:40 -124.228436 8.2518 BFGS: 123 11:30:40 -124.294522 8.4764 BFGS: 124 11:30:40 -124.366089 8.5902 BFGS: 125 11:30:40 -124.444174 8.5827 BFGS: 126 11:30:40 -124.530142 8.4412 BFGS: 127 11:30:40 -124.625087 8.1481 BFGS: 128 11:30:40 -124.730774 7.6812 BFGS: 129 11:30:40 -124.849231 7.0072 BFGS: 130 11:30:40 -124.978588 6.1207 BFGS: 131 11:30:40 -125.101753 5.1763 BFGS: 132 11:30:40 -125.220825 4.2312 BFGS: 133 11:30:40 -125.338147 3.3084 BFGS: 134 11:30:40 -125.452641 2.4371 BFGS: 135 11:30:40 -125.562003 1.6366 BFGS: 136 11:30:40 -125.659193 1.4848 BFGS: 137 11:30:40 -125.731823 1.3680 BFGS: 138 11:30:40 -125.760420 1.1672 BFGS: 139 11:30:40 -125.780445 1.0115 BFGS: 140 11:30:40 -125.796903 1.1993 BFGS: 141 11:30:40 -125.803789 1.2876 BFGS: 142 11:30:40 -125.814650 1.2895 BFGS: 143 11:30:40 -125.822758 1.2247 BFGS: 144 11:30:40 -125.833028 1.1848 BFGS: 145 11:30:40 -125.843665 1.2028 BFGS: 146 11:30:40 -125.854306 1.2255 BFGS: 147 11:30:40 -125.864352 1.2447 BFGS: 148 11:30:40 -125.873648 1.2650 BFGS: 149 11:30:40 -125.862549 2.6105 BFGS: 150 11:30:40 -125.882102 1.2571 BFGS: 151 11:30:40 -125.884337 1.2637 BFGS: 152 11:30:40 -125.888965 1.2745 BFGS: 153 11:30:40 -125.889575 1.2470 BFGS: 154 11:30:41 -125.890862 1.2152 BFGS: 155 11:30:41 -125.891902 1.2131 BFGS: 156 11:30:41 -125.893571 1.1570 BFGS: 157 11:30:41 -125.894397 1.1527 BFGS: 158 11:30:41 -125.894784 1.1876 BFGS: 159 11:30:41 -125.895000 1.2059 BFGS: 160 11:30:41 -125.895151 1.2142 BFGS: 161 11:30:41 -125.895237 1.2074 BFGS: 162 11:30:41 -125.895322 1.2025 BFGS: 163 11:30:41 -125.895338 1.1967 BFGS: 164 11:30:41 -125.895410 1.1884 BFGS: 165 11:30:41 -125.895506 1.1867 BFGS: 166 11:30:41 -125.895728 1.1861 BFGS: 167 11:30:41 -125.896056 1.1788 BFGS: 168 11:30:41 -125.896388 1.1679 BFGS: 169 11:30:41 -125.896534 1.1797 BFGS: 170 11:30:41 -125.896569 1.1837 BFGS: 171 11:30:41 -125.896581 1.1859 BFGS: 172 11:30:41 -125.896585 1.1883 BFGS: 173 11:30:41 -125.896586 1.1887 BFGS: 174 11:30:41 -125.896601 1.1908 BFGS: 175 11:30:42 -125.896647 1.1932 BFGS: 176 11:30:42 -125.897068 1.2006 BFGS: 177 11:30:42 -125.898415 1.2272 BFGS: 178 11:30:42 -125.901914 1.2775 BFGS: 179 11:30:43 -125.912251 1.3663 BFGS: 180 11:30:43 -125.925803 1.4384 BFGS: 181 11:30:43 -125.941349 1.4850 BFGS: 182 11:30:43 -125.954054 1.4891 BFGS: 183 11:30:44 -125.965206 1.4494 BFGS: 184 11:30:44 -125.983408 1.3679 BFGS: 185 11:30:44 -126.023517 1.2293 BFGS: 186 11:30:44 -126.040972 3.1121 BFGS: 187 11:30:44 -126.136454 1.3888 BFGS: 188 11:30:45 -126.180076 1.0567 BFGS: 189 11:30:45 -126.224093 0.9674 BFGS: 190 11:30:45 -126.262653 0.8442 BFGS: 191 11:30:45 -126.291154 0.6092 BFGS: 192 11:30:45 -126.313112 0.5232 BFGS: 193 11:30:45 -126.330980 0.4425 BFGS: 194 11:30:45 -126.343902 0.7931 BFGS: 195 11:30:45 -126.365179 0.5837 BFGS: 196 11:30:45 -126.376379 0.7259 BFGS: 197 11:30:45 -126.385187 0.8090 BFGS: 198 11:30:45 -126.388554 0.8896 BFGS: 199 11:30:45 -126.390132 0.8479 BFGS: 200 11:30:45 -126.390476 0.8262 BFGS: 201 11:30:45 -126.390678 0.7999 BFGS: 202 11:30:45 -126.390789 0.7894 BFGS: 203 11:30:45 -126.390860 0.7828 BFGS: 204 11:30:45 -126.390896 0.7803 BFGS: 205 11:30:45 -126.390917 0.7777 BFGS: 206 11:30:46 -126.390918 0.7774 BFGS: 207 11:30:46 -126.390928 0.7759 BFGS: 208 11:30:46 -126.390960 0.7721 BFGS: 209 11:30:46 -126.391026 0.7670 BFGS: 210 11:30:46 -126.391200 0.7582 BFGS: 211 11:30:46 -126.391652 0.7438 BFGS: 212 11:30:46 -126.392834 0.7216 BFGS: 213 11:30:46 -126.395868 0.6814 BFGS: 214 11:30:46 -126.403668 0.8692 BFGS: 215 11:30:46 -126.419307 1.3598 BFGS: 216 11:30:46 -126.434613 1.6277 BFGS: 217 11:30:46 -126.450508 1.7831 BFGS: 218 11:30:46 -126.466815 1.8713 BFGS: 219 11:30:46 -126.483311 1.9161 BFGS: 220 11:30:46 -126.499803 1.9302 BFGS: 221 11:30:46 -126.516146 1.9216 BFGS: 222 11:30:46 -126.532211 1.8957 BFGS: 223 11:30:46 -126.547907 1.8566 BFGS: 224 11:30:47 -126.563146 1.8072 BFGS: 225 11:30:47 -126.577880 1.7497 BFGS: 226 11:30:47 -126.592038 1.6862 BFGS: 227 11:30:47 -126.605634 1.6172 BFGS: 228 11:30:47 -126.618570 1.5446 BFGS: 229 11:30:47 -126.630956 1.4673 BFGS: 230 11:30:47 -126.642515 1.3906 BFGS: 231 11:30:47 -126.653757 1.3010 BFGS: 232 11:30:47 -126.663581 1.2270 BFGS: 233 11:30:47 -126.674117 1.1137 BFGS: 234 11:30:47 -126.682190 1.0512 BFGS: 235 11:30:47 -126.690803 0.9472 BFGS: 236 11:30:47 -126.698078 0.8660 BFGS: 237 11:30:47 -126.704900 0.7731 BFGS: 238 11:30:47 -126.710899 0.6864 BFGS: 239 11:30:47 -126.716257 0.5957 BFGS: 240 11:30:47 -126.720883 0.5080 BFGS: 241 11:30:47 -126.724839 0.4184 BFGS: 242 11:30:47 -126.728090 0.3321 BFGS: 243 11:30:47 -126.730674 0.2451 BFGS: 244 11:30:47 -126.732577 0.2015 BFGS: 245 11:30:47 -126.733834 0.1895 BFGS: 246 11:30:47 -126.734448 0.1757 BFGS: 247 11:30:47 -126.734537 0.1612 BFGS: 248 11:30:48 -126.734547 0.1589 BFGS: 249 11:30:48 -126.734556 0.1535 BFGS: 250 11:30:48 -126.734560 0.1524 BFGS: 251 11:30:48 -126.734562 0.1522 BFGS: 252 11:30:48 -126.734564 0.1523 BFGS: 253 11:30:48 -126.734565 0.1518 BFGS: 254 11:30:48 -126.734565 0.1516 BFGS: 255 11:30:48 -126.734565 0.1510 BFGS: 256 11:30:48 -126.734565 0.1505 BFGS: 257 11:30:48 -126.734565 0.1503 BFGS: 258 11:30:48 -126.734566 0.1498 BFGS: 259 11:30:48 -126.734566 0.1494 BFGS: 260 11:30:48 -126.734566 0.1486 BFGS: 261 11:30:48 -126.734567 0.1475 BFGS: 262 11:30:48 -126.734571 0.1457 BFGS: 263 11:30:48 -126.734579 0.1430 BFGS: 264 11:30:48 -126.734601 0.1383 BFGS: 265 11:30:48 -126.734658 0.1307 BFGS: 266 11:30:48 -126.734804 0.1175 BFGS: 267 11:30:48 -126.735174 0.1507 BFGS: 268 11:30:48 -126.736046 0.2189 BFGS: 269 11:30:48 -126.737800 0.2830 BFGS: 270 11:30:48 -126.740203 0.2671 BFGS: 271 11:30:49 -126.741919 0.1477 BFGS: 272 11:30:49 -126.742412 0.0419 BFGS: 273 11:30:49 -126.742465 0.0036 BFGS: 274 11:30:49 -126.742466 0.0014 BFGS: 275 11:30:49 -126.742466 0.0006 BFGS: 276 11:30:49 -126.742466 0.0000 BFGS: 277 11:30:49 -126.742466 0.0000 BFGS: 278 11:30:49 -126.742466 0.0000 BFGS: 279 11:30:49 -126.742466 0.0000 BFGS: 280 11:30:49 -126.742466 0.0000 BFGS: 281 11:30:49 -126.742466 0.0000 BFGS: 282 11:30:49 -126.742466 0.0000 Minimization converged after 282 steps. Maximum force component: 3.06892781277773e-09 eV/Angstrom Maximum stress component: 1.0006502583608521e-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 = [[0.62552134 0.21175965 0.97999874] [0.37447866 0.21175965 0.52000126] [0.12552134 0.71175965 0.97999874] [0.87447866 0.71175965 0.52000126] [0.37447866 0.78824035 0.02000126] [0.62552134 0.78824035 0.47999874] [0.87447866 0.28824035 0.02000126] [0.12552134 0.28824035 0.47999874] [0. 0.57623134 0.25 ] [0.5 0.07623134 0.25 ] [1. 0.42376866 0.75 ] [0.5 0.92376866 0.75 ] [0.59826697 0.42010541 0.64067229] [0.40173303 0.42010541 0.85932771] [0.09826697 0.92010541 0.64067229] [0.90173303 0.92010541 0.85932771] [0.40173303 0.57989459 0.35932771] [0.59826697 0.57989459 0.14067229] [0.90173303 0.07989459 0.35932771] [0.09826697 0.07989459 0.14067229] [0.70423289 0.89832499 0.78762657] [0.29576711 0.89832499 0.71237343] [0.20423289 0.39832499 0.78762657] [0.79576711 0.39832499 0.71237343] [0.29576711 0.10167501 0.21237343] [0.70423289 0.10167501 0.28762657] [0.79576711 0.60167501 0.21237343] [0.20423289 0.60167501 0.28762657]] cellpar = Cell([[12.406924545775023, 1.2753391664196572e-17, 1.1190938648499777], [-9.544362038924425e-18, 4.8069985226494225, 7.365304262747761e-18], [0.4091528747842802, 8.83021363312432e-18, 4.533645300021864]]) forces = [[ 1.01361225e-09 -1.74573738e-09 3.06892781e-09] [-1.01361225e-09 -1.74573738e-09 -3.06892781e-09] [ 1.01361225e-09 -1.74573738e-09 3.06892781e-09] [-1.01361225e-09 -1.74573738e-09 -3.06892781e-09] [-1.01361225e-09 1.74573738e-09 -3.06892781e-09] [ 1.01361225e-09 1.74573738e-09 3.06892781e-09] [-1.01361225e-09 1.74573738e-09 -3.06892781e-09] [ 1.01361225e-09 1.74573738e-09 3.06892781e-09] [-2.11012805e-27 1.06016074e-09 1.56716030e-27] [-2.10496381e-27 1.06016074e-09 1.62438295e-27] [ 2.10496381e-27 -1.06016074e-09 -1.62438295e-27] [ 2.21982975e-27 -1.06016074e-09 -1.64240056e-27] [-2.29067731e-10 2.63760013e-09 -2.72858656e-09] [ 2.29067731e-10 2.63760013e-09 2.72858656e-09] [-2.29067731e-10 2.63760013e-09 -2.72858656e-09] [ 2.29067731e-10 2.63760013e-09 2.72858656e-09] [ 2.29067731e-10 -2.63760013e-09 2.72858656e-09] [-2.29067731e-10 -2.63760013e-09 -2.72858656e-09] [ 2.29067731e-10 -2.63760013e-09 2.72858656e-09] [-2.29067731e-10 -2.63760013e-09 -2.72858656e-09] [-4.58179107e-10 1.55962176e-09 6.21987701e-10] [ 4.58179107e-10 1.55962176e-09 -6.21987701e-10] [-4.58179107e-10 1.55962176e-09 6.21987701e-10] [ 4.58179107e-10 1.55962176e-09 -6.21987701e-10] [ 4.58179107e-10 -1.55962176e-09 -6.21987701e-10] [-4.58179107e-10 -1.55962176e-09 6.21987701e-10] [ 4.58179107e-10 -1.55962176e-09 -6.21987701e-10] [-4.58179107e-10 -1.55962176e-09 6.21987701e-10]] stress = [ 8.67391821e-11 1.00065026e-10 -2.04952693e-11 -1.86623342e-28 -9.27046176e-11 1.24589334e-28] energy per atom = -4.526516641579329 =============================================== ==== 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 11:30:54 -102.529158 2.6863 BFGS: 1 11:30:54 -104.203967 2.6829 BFGS: 2 11:30:54 -106.631306 2.3017 BFGS: 3 11:30:54 -108.485932 2.1121 BFGS: 4 11:30:54 -110.514794 8.6210 BFGS: 5 11:30:54 -111.665642 2.1435 BFGS: 6 11:30:54 -112.049627 1.9666 BFGS: 7 11:30:54 -112.423337 1.9244 BFGS: 8 11:30:54 -112.710701 1.8774 BFGS: 9 11:30:54 -112.953746 1.8056 BFGS: 10 11:30:55 -113.167171 1.7357 BFGS: 11 11:30:55 -113.353909 1.6506 BFGS: 12 11:30:55 -113.519601 1.5578 BFGS: 13 11:30:55 -113.667821 1.4538 BFGS: 14 11:30:55 -113.801353 1.3423 BFGS: 15 11:30:55 -113.921652 1.2235 BFGS: 16 11:30:55 -114.029817 1.0983 BFGS: 17 11:30:55 -114.126665 0.9665 BFGS: 18 11:30:55 -114.212945 0.8622 BFGS: 19 11:30:55 -114.289398 0.7614 BFGS: 20 11:30:55 -114.356844 0.6589 BFGS: 21 11:30:55 -114.416277 0.5660 BFGS: 22 11:30:55 -114.512901 2.8570 BFGS: 23 11:30:55 -114.627117 4.1403 BFGS: 24 11:30:55 -114.743336 3.5283 BFGS: 25 11:30:55 -114.873515 3.9950 BFGS: 26 11:30:55 -115.008166 4.6179 BFGS: 27 11:30:55 -115.374865 6.0203 BFGS: 28 11:30:55 -116.284862 7.7279 BFGS: 29 11:30:55 -116.744753 8.5888 BFGS: 30 11:30:55 -117.987702 8.7647 BFGS: 31 11:30:55 -119.342121 6.8182 BFGS: 32 11:30:55 -120.020181 7.2699 BFGS: 33 11:30:55 -120.599714 5.8872 BFGS: 34 11:30:55 -121.171423 5.3509 BFGS: 35 11:30:55 -121.550641 3.9191 BFGS: 36 11:30:55 -121.649948 2.3011 BFGS: 37 11:30:55 -121.746709 1.9867 BFGS: 38 11:30:55 -121.805667 2.1693 BFGS: 39 11:30:55 -121.862470 2.0615 BFGS: 40 11:30:55 -121.923279 1.9488 BFGS: 41 11:30:55 -121.989349 2.2561 BFGS: 42 11:30:55 -122.057790 2.6563 BFGS: 43 11:30:55 -122.125784 2.9696 BFGS: 44 11:30:55 -122.189874 3.3849 BFGS: 45 11:30:55 -122.247661 3.8805 BFGS: 46 11:30:55 -122.304750 4.3747 BFGS: 47 11:30:55 -122.369897 5.2247 BFGS: 48 11:30:55 -122.470582 5.5766 BFGS: 49 11:30:55 -122.632173 5.5396 BFGS: 50 11:30:55 -122.763733 4.6007 BFGS: 51 11:30:55 -122.756998 3.5859 BFGS: 52 11:30:55 -122.807171 3.5410 BFGS: 53 11:30:55 -122.838220 2.7822 BFGS: 54 11:30:55 -122.859896 2.8238 BFGS: 55 11:30:55 -122.934481 3.0730 BFGS: 56 11:30:55 -123.001201 3.2876 BFGS: 57 11:30:55 -123.066649 3.4772 BFGS: 58 11:30:55 -123.131740 3.6521 BFGS: 59 11:30:55 -123.196503 3.8166 BFGS: 60 11:30:55 -123.260729 3.9703 BFGS: 61 11:30:55 -123.324257 4.1090 BFGS: 62 11:30:55 -123.386728 4.2289 BFGS: 63 11:30:55 -123.447887 4.3247 BFGS: 64 11:30:55 -123.507774 4.3904 BFGS: 65 11:30:55 -123.566717 4.3580 BFGS: 66 11:30:55 -123.607685 3.0087 BFGS: 67 11:30:55 -123.730203 3.3297 BFGS: 68 11:30:55 -123.807971 3.0383 BFGS: 69 11:30:56 -123.902286 2.6681 BFGS: 70 11:30:56 -124.003542 2.3614 BFGS: 71 11:30:56 -124.111168 2.0619 BFGS: 72 11:30:56 -124.221064 1.7891 BFGS: 73 11:30:56 -124.330102 1.5073 BFGS: 74 11:30:56 -124.441907 1.5716 BFGS: 75 11:30:56 -124.538500 1.6215 BFGS: 76 11:30:56 -124.612475 1.4722 BFGS: 77 11:30:56 -124.657705 1.2301 BFGS: 78 11:30:56 -124.687420 0.9718 BFGS: 79 11:30:56 -124.706212 1.2366 BFGS: 80 11:30:56 -124.733964 1.5296 BFGS: 81 11:30:56 -124.759903 1.6309 BFGS: 82 11:30:56 -124.790187 1.6245 BFGS: 83 11:30:56 -124.821015 1.6030 BFGS: 84 11:30:56 -124.852553 1.5975 BFGS: 85 11:30:56 -124.884977 1.6045 BFGS: 86 11:30:56 -124.917818 1.6106 BFGS: 87 11:30:56 -124.951543 1.6889 BFGS: 88 11:30:56 -124.986703 1.7712 BFGS: 89 11:30:56 -125.023902 1.8453 BFGS: 90 11:30:56 -125.063165 1.9020 BFGS: 91 11:30:56 -125.105555 1.9241 BFGS: 92 11:30:56 -125.150580 1.9169 BFGS: 93 11:30:56 -125.198545 1.8878 BFGS: 94 11:30:56 -125.249350 1.7901 BFGS: 95 11:30:56 -125.303747 1.7896 BFGS: 96 11:30:56 -125.385365 1.9020 BFGS: 97 11:30:56 -125.463120 1.9795 BFGS: 98 11:30:56 -125.532429 1.9868 BFGS: 99 11:30:56 -125.593820 1.9161 BFGS: 100 11:30:56 -125.647707 1.7723 BFGS: 101 11:30:56 -125.693388 1.6217 BFGS: 102 11:30:56 -125.729836 1.5044 BFGS: 103 11:30:56 -125.757518 1.4042 BFGS: 104 11:30:56 -125.779841 1.3281 BFGS: 105 11:30:56 -125.808762 1.4286 BFGS: 106 11:30:56 -125.827527 1.2962 BFGS: 107 11:30:56 -125.874004 2.0092 BFGS: 108 11:30:56 -125.899930 1.8591 BFGS: 109 11:30:56 -125.943378 1.5117 BFGS: 110 11:30:56 -125.952859 1.6331 BFGS: 111 11:30:56 -125.974094 1.3416 BFGS: 112 11:30:56 -125.987302 1.2387 BFGS: 113 11:30:56 -125.990957 1.2207 BFGS: 114 11:30:57 -126.012191 1.0966 BFGS: 115 11:30:57 -126.029572 1.0051 BFGS: 116 11:30:57 -126.047156 0.7687 BFGS: 117 11:30:57 -126.055857 0.5593 BFGS: 118 11:30:57 -126.061828 0.6301 BFGS: 119 11:30:57 -126.066924 0.6238 BFGS: 120 11:30:57 -126.073390 0.6168 BFGS: 121 11:30:57 -126.078622 0.6593 BFGS: 122 11:30:57 -126.081198 0.5726 BFGS: 123 11:30:57 -126.082580 0.5455 BFGS: 124 11:30:57 -126.084431 0.5289 BFGS: 125 11:30:57 -126.087433 0.5143 BFGS: 126 11:30:57 -126.089876 0.6367 BFGS: 127 11:30:57 -126.095379 0.5224 BFGS: 128 11:30:57 -126.100234 0.7300 BFGS: 129 11:30:57 -126.102978 0.7199 BFGS: 130 11:30:57 -126.108306 0.7056 BFGS: 131 11:30:57 -126.119449 0.7331 BFGS: 132 11:30:57 -126.134976 0.8011 BFGS: 133 11:30:57 -126.149375 0.8837 BFGS: 134 11:30:57 -126.156563 0.9687 BFGS: 135 11:30:57 -126.159312 0.9878 BFGS: 136 11:30:57 -126.163883 0.8524 BFGS: 137 11:30:57 -126.166687 0.6761 BFGS: 138 11:30:57 -126.177680 0.6816 BFGS: 139 11:30:57 -126.216069 1.1805 BFGS: 140 11:30:57 -126.240491 1.1267 BFGS: 141 11:30:57 -126.261848 0.8298 BFGS: 142 11:30:57 -126.279415 0.6382 BFGS: 143 11:30:57 -126.293929 0.7961 BFGS: 144 11:30:57 -126.314543 0.8082 BFGS: 145 11:30:57 -126.336059 1.1094 BFGS: 146 11:30:57 -126.371176 1.0895 BFGS: 147 11:30:57 -126.395828 1.1167 BFGS: 148 11:30:57 -126.421433 1.1300 BFGS: 149 11:30:57 -126.442710 1.1628 BFGS: 150 11:30:57 -126.462062 1.1697 BFGS: 151 11:30:57 -126.477402 1.1832 BFGS: 152 11:30:57 -126.491105 1.2090 BFGS: 153 11:30:57 -126.503148 1.2163 BFGS: 154 11:30:57 -126.516688 1.2108 BFGS: 155 11:30:57 -126.531283 1.3159 BFGS: 156 11:30:57 -126.549915 1.4413 BFGS: 157 11:30:57 -126.570612 1.5439 BFGS: 158 11:30:57 -126.595722 1.6136 BFGS: 159 11:30:57 -126.624567 1.6350 BFGS: 160 11:30:57 -126.661003 1.5938 BFGS: 161 11:30:58 -126.700459 1.4979 BFGS: 162 11:30:58 -126.623571 3.8027 BFGS: 163 11:30:58 -126.718672 1.3476 BFGS: 164 11:30:58 -126.733433 0.6062 BFGS: 165 11:30:58 -126.738173 0.5203 BFGS: 166 11:30:58 -126.741901 0.1011 BFGS: 167 11:30:58 -126.742282 0.0866 BFGS: 168 11:30:58 -126.742426 0.0488 BFGS: 169 11:30:58 -126.742461 0.0085 BFGS: 170 11:30:58 -126.742465 0.0041 BFGS: 171 11:30:58 -126.742465 0.0046 BFGS: 172 11:30:58 -126.742466 0.0025 BFGS: 173 11:30:58 -126.742466 0.0006 BFGS: 174 11:30:58 -126.742466 0.0002 BFGS: 175 11:30:58 -126.742466 0.0000 BFGS: 176 11:30:58 -126.742466 0.0000 BFGS: 177 11:30:58 -126.742466 0.0000 BFGS: 178 11:30:58 -126.742466 0.0000 BFGS: 179 11:30:58 -126.742466 0.0000 BFGS: 180 11:30:58 -126.742466 0.0000 BFGS: 181 11:30:58 -126.742466 0.0000 Minimization converged after 181 steps. Maximum force component: 5.160174305920478e-09 eV/Angstrom Maximum stress component: 2.429352188017266e-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([[12.445847748510808, 6.155933545302039e-18, -0.5338741300542744], [4.680841196935704e-18, 4.806998522647659, -9.791106217148056e-19], [1.00596210988327, 1.3389307686579448e-18, 4.439525426721943]]) forces = [[ 8.23391425e-10 -2.83765912e-10 -4.56981621e-09] [-8.23391425e-10 -2.83765912e-10 4.56981621e-09] [ 8.23391425e-10 -2.83765912e-10 -4.56981621e-09] [-8.23391425e-10 -2.83765912e-10 4.56981621e-09] [-8.23391425e-10 2.83765912e-10 4.56981621e-09] [ 8.23391425e-10 2.83765912e-10 -4.56981621e-09] [-8.23391425e-10 2.83765912e-10 4.56981621e-09] [ 8.23391425e-10 2.83765912e-10 -4.56981621e-09] [-1.78874639e-27 -1.92800356e-09 3.46466712e-28] [-1.72031536e-27 -1.92800356e-09 3.85965814e-28] [ 1.87740405e-27 1.92800356e-09 -3.92704253e-28] [ 1.86470702e-27 1.92800356e-09 -4.48738941e-28] [ 8.75080398e-10 -1.67822623e-09 3.36675744e-10] [-8.75080398e-10 -1.67822623e-09 -3.36675744e-10] [ 8.75080398e-10 -1.67822623e-09 3.36675744e-10] [-8.75080398e-10 -1.67822623e-09 -3.36675744e-10] [-8.75080398e-10 1.67822623e-09 -3.36675744e-10] [ 8.75080398e-10 1.67822623e-09 3.36675744e-10] [-8.75080398e-10 1.67822623e-09 -3.36675744e-10] [ 8.75080398e-10 1.67822623e-09 3.36675744e-10] [-3.85233536e-10 -5.16017431e-09 4.90622047e-09] [ 3.85233536e-10 -5.16017431e-09 -4.90622047e-09] [-3.85233536e-10 -5.16017431e-09 4.90622047e-09] [ 3.85233536e-10 -5.16017431e-09 -4.90622047e-09] [ 3.85233536e-10 5.16017431e-09 -4.90622047e-09] [-3.85233536e-10 5.16017431e-09 4.90622047e-09] [ 3.85233536e-10 5.16017431e-09 -4.90622047e-09] [-3.85233536e-10 5.16017431e-09 4.90622047e-09]] stress = [ 1.52272675e-10 -2.42935219e-10 5.05810256e-11 2.16194283e-29 -1.67053463e-11 -1.83743228e-28] energy per atom = -4.526516641579297 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0