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 14:58:14 -100.150711 2.966130 BFGS: 1 14:58:14 -100.958654 2.886449 BFGS: 2 14:58:14 -102.352807 2.720736 BFGS: 3 14:58:14 -104.354007 2.540289 BFGS: 4 14:58:14 -106.068208 2.484522 BFGS: 5 14:58:14 -107.802920 8.270916 BFGS: 6 14:58:14 -108.992867 6.312564 BFGS: 7 14:58:14 -109.647362 2.477081 BFGS: 8 14:58:14 -110.009473 2.258007 BFGS: 9 14:58:14 -110.326960 2.158614 BFGS: 10 14:58:14 -110.627978 2.100730 BFGS: 11 14:58:14 -110.908288 2.038058 BFGS: 12 14:58:14 -111.168614 1.965997 BFGS: 13 14:58:14 -111.410443 1.884228 BFGS: 14 14:58:14 -111.635334 1.793652 BFGS: 15 14:58:14 -111.844565 1.694686 BFGS: 16 14:58:14 -112.039370 1.638450 BFGS: 17 14:58:14 -112.221357 1.638697 BFGS: 18 14:58:14 -112.392029 1.639512 BFGS: 19 14:58:14 -112.552896 1.640852 BFGS: 20 14:58:14 -112.705601 1.654402 BFGS: 21 14:58:14 -112.852143 1.467540 BFGS: 22 14:58:14 -112.989911 0.943216 BFGS: 23 14:58:14 -113.120497 0.971626 BFGS: 24 14:58:14 -113.250261 1.025983 BFGS: 25 14:58:14 -113.381425 1.091141 BFGS: 26 14:58:14 -113.608952 3.820459 BFGS: 27 14:58:14 -113.770149 4.144168 BFGS: 28 14:58:14 -113.918546 4.542404 BFGS: 29 14:58:14 -114.128305 5.227493 BFGS: 30 14:58:15 -114.602430 6.995382 BFGS: 31 14:58:15 -115.326671 8.013667 BFGS: 32 14:58:15 -116.223118 7.678565 BFGS: 33 14:58:15 -116.964251 5.731833 BFGS: 34 14:58:15 -117.941378 7.008242 BFGS: 35 14:58:15 -118.925736 7.973823 BFGS: 36 14:58:15 -119.810940 7.543809 BFGS: 37 14:58:15 -120.339776 3.230118 BFGS: 38 14:58:15 -120.574546 1.589629 BFGS: 39 14:58:15 -120.648092 1.526746 BFGS: 40 14:58:15 -120.694395 1.476129 BFGS: 41 14:58:15 -120.770206 1.794213 BFGS: 42 14:58:15 -120.839984 1.713243 BFGS: 43 14:58:15 -120.901429 1.767016 BFGS: 44 14:58:15 -120.965306 1.914075 BFGS: 45 14:58:15 -121.032615 2.126260 BFGS: 46 14:58:15 -121.102915 2.317438 BFGS: 47 14:58:15 -121.175492 2.487040 BFGS: 48 14:58:15 -121.249566 2.630668 BFGS: 49 14:58:15 -121.324367 2.745492 BFGS: 50 14:58:15 -121.399127 2.820914 BFGS: 51 14:58:15 -121.473025 2.852734 BFGS: 52 14:58:15 -121.545178 2.837067 BFGS: 53 14:58:15 -121.614702 2.760734 BFGS: 54 14:58:15 -121.681448 2.618052 BFGS: 55 14:58:16 -121.746003 2.436759 BFGS: 56 14:58:16 -121.809643 2.256737 BFGS: 57 14:58:16 -121.873838 2.040987 BFGS: 58 14:58:16 -121.939754 1.809622 BFGS: 59 14:58:16 -122.007345 1.588326 BFGS: 60 14:58:16 -122.074972 1.417303 BFGS: 61 14:58:16 -122.139995 1.446367 BFGS: 62 14:58:16 -122.200072 1.468273 BFGS: 63 14:58:16 -122.255035 1.484198 BFGS: 64 14:58:16 -122.305659 1.494019 BFGS: 65 14:58:16 -122.352804 1.498839 BFGS: 66 14:58:16 -122.397316 1.499816 BFGS: 67 14:58:16 -122.439871 1.497554 BFGS: 68 14:58:16 -122.481080 1.492259 BFGS: 69 14:58:16 -122.520664 1.485541 BFGS: 70 14:58:16 -122.558532 1.478231 BFGS: 71 14:58:16 -122.594947 1.470281 BFGS: 72 14:58:16 -122.630432 1.461143 BFGS: 73 14:58:16 -122.666175 1.502818 BFGS: 74 14:58:16 -122.702715 1.572184 BFGS: 75 14:58:16 -122.740014 1.645526 BFGS: 76 14:58:16 -122.777691 1.722364 BFGS: 77 14:58:16 -122.814767 1.801914 BFGS: 78 14:58:16 -122.850654 1.884030 BFGS: 79 14:58:17 -122.885252 1.968675 BFGS: 80 14:58:17 -122.918458 2.055688 BFGS: 81 14:58:17 -122.950306 2.144281 BFGS: 82 14:58:17 -122.980826 2.234556 BFGS: 83 14:58:17 -123.010022 2.326739 BFGS: 84 14:58:17 -123.037941 2.421118 BFGS: 85 14:58:17 -123.064766 2.515539 BFGS: 86 14:58:17 -123.090812 2.608163 BFGS: 87 14:58:17 -123.116428 2.699198 BFGS: 88 14:58:17 -123.142100 2.788919 BFGS: 89 14:58:17 -123.168558 2.877730 BFGS: 90 14:58:17 -123.197036 2.966389 BFGS: 91 14:58:17 -123.229950 3.059538 BFGS: 92 14:58:17 -123.268611 3.154000 BFGS: 93 14:58:17 -123.297042 3.136866 BFGS: 94 14:58:17 -123.334919 3.034294 BFGS: 95 14:58:17 -123.362682 2.911195 BFGS: 96 14:58:17 -123.397104 2.749982 BFGS: 97 14:58:17 -123.431610 2.593047 BFGS: 98 14:58:17 -123.468436 2.444116 BFGS: 99 14:58:17 -123.505365 2.314915 BFGS: 100 14:58:17 -123.540385 2.210806 BFGS: 101 14:58:18 -123.574419 2.123745 BFGS: 102 14:58:18 -123.606392 2.051841 BFGS: 103 14:58:18 -123.636356 1.990875 BFGS: 104 14:58:18 -123.663721 1.938452 BFGS: 105 14:58:18 -123.689107 1.889462 BFGS: 106 14:58:18 -123.711800 1.842591 BFGS: 107 14:58:18 -123.732256 1.795558 BFGS: 108 14:58:18 -123.750541 1.748261 BFGS: 109 14:58:18 -123.765806 1.703986 BFGS: 110 14:58:18 -123.778541 1.664084 BFGS: 111 14:58:18 -123.792796 2.177593 BFGS: 112 14:58:18 -123.810430 2.949552 BFGS: 113 14:58:18 -123.826545 3.665241 BFGS: 114 14:58:18 -123.812068 4.393850 BFGS: 115 14:58:18 -123.855346 4.329896 BFGS: 116 14:58:18 -123.884182 4.768879 BFGS: 117 14:58:18 -123.940562 5.599162 BFGS: 118 14:58:18 -123.996385 6.333742 BFGS: 119 14:58:19 -124.051612 6.961602 BFGS: 120 14:58:19 -124.108066 7.491864 BFGS: 121 14:58:19 -124.166550 7.921880 BFGS: 122 14:58:19 -124.228436 8.251800 BFGS: 123 14:58:19 -124.294522 8.476350 BFGS: 124 14:58:19 -124.366089 8.590204 BFGS: 125 14:58:19 -124.444174 8.582710 BFGS: 126 14:58:19 -124.530143 8.441232 BFGS: 127 14:58:19 -124.625087 8.148055 BFGS: 128 14:58:19 -124.730774 7.681196 BFGS: 129 14:58:19 -124.849231 7.007214 BFGS: 130 14:58:19 -124.978589 6.120743 BFGS: 131 14:58:19 -125.101754 5.176342 BFGS: 132 14:58:19 -125.220826 4.231217 BFGS: 133 14:58:19 -125.338148 3.308436 BFGS: 134 14:58:19 -125.452641 2.437112 BFGS: 135 14:58:19 -125.562003 1.636603 BFGS: 136 14:58:19 -125.659194 1.484797 BFGS: 137 14:58:19 -125.731823 1.368036 BFGS: 138 14:58:19 -125.760420 1.167166 BFGS: 139 14:58:19 -125.780445 1.011479 BFGS: 140 14:58:19 -125.796903 1.199281 BFGS: 141 14:58:19 -125.803789 1.287591 BFGS: 142 14:58:20 -125.814650 1.289537 BFGS: 143 14:58:20 -125.822758 1.224704 BFGS: 144 14:58:20 -125.833027 1.184841 BFGS: 145 14:58:20 -125.843664 1.202794 BFGS: 146 14:58:20 -125.854305 1.225497 BFGS: 147 14:58:20 -125.864351 1.244679 BFGS: 148 14:58:20 -125.873648 1.264988 BFGS: 149 14:58:20 -125.862548 2.610478 BFGS: 150 14:58:20 -125.882102 1.257087 BFGS: 151 14:58:20 -125.884337 1.263669 BFGS: 152 14:58:20 -125.888964 1.274541 BFGS: 153 14:58:20 -125.889575 1.246978 BFGS: 154 14:58:20 -125.890862 1.215226 BFGS: 155 14:58:20 -125.891902 1.213066 BFGS: 156 14:58:20 -125.893570 1.156969 BFGS: 157 14:58:20 -125.894397 1.152744 BFGS: 158 14:58:20 -125.894784 1.187644 BFGS: 159 14:58:20 -125.894999 1.205869 BFGS: 160 14:58:20 -125.895151 1.214154 BFGS: 161 14:58:20 -125.895236 1.207387 BFGS: 162 14:58:20 -125.895322 1.202532 BFGS: 163 14:58:20 -125.895338 1.196718 BFGS: 164 14:58:20 -125.895409 1.188370 BFGS: 165 14:58:20 -125.895505 1.186754 BFGS: 166 14:58:21 -125.895727 1.186130 BFGS: 167 14:58:21 -125.896055 1.178876 BFGS: 168 14:58:21 -125.896387 1.167860 BFGS: 169 14:58:21 -125.896533 1.179663 BFGS: 170 14:58:21 -125.896568 1.183732 BFGS: 171 14:58:21 -125.896580 1.185890 BFGS: 172 14:58:21 -125.896585 1.188283 BFGS: 173 14:58:21 -125.896586 1.188650 BFGS: 174 14:58:21 -125.896601 1.190770 BFGS: 175 14:58:21 -125.896651 1.193138 BFGS: 176 14:58:21 -125.897156 1.200344 BFGS: 177 14:58:21 -125.898889 1.231935 BFGS: 178 14:58:21 -125.903367 1.280147 BFGS: 179 14:58:21 -125.916357 1.372191 BFGS: 180 14:58:21 -125.931304 1.437526 BFGS: 181 14:58:21 -125.949506 1.488637 BFGS: 182 14:58:21 -125.962717 1.494139 BFGS: 183 14:58:21 -125.975080 1.453724 BFGS: 184 14:58:21 -125.996547 1.366082 BFGS: 185 14:58:21 -126.042262 1.226497 BFGS: 186 14:58:21 -126.112354 0.980033 BFGS: 187 14:58:22 -126.087754 4.320759 BFGS: 188 14:58:22 -126.159878 2.933867 BFGS: 189 14:58:22 -126.226045 2.464053 BFGS: 190 14:58:22 -126.264403 1.941458 BFGS: 191 14:58:22 -126.292738 1.603409 BFGS: 192 14:58:22 -126.314627 1.340247 BFGS: 193 14:58:22 -126.331870 1.142933 BFGS: 194 14:58:22 -126.354632 0.805605 BFGS: 195 14:58:22 -126.364943 0.857790 BFGS: 196 14:58:22 -126.374991 0.813529 BFGS: 197 14:58:22 -126.378637 0.811301 BFGS: 198 14:58:22 -126.380116 0.789375 BFGS: 199 14:58:22 -126.380591 0.807573 BFGS: 200 14:58:22 -126.380776 0.804556 BFGS: 201 14:58:22 -126.380902 0.809367 BFGS: 202 14:58:22 -126.380957 0.808631 BFGS: 203 14:58:22 -126.380999 0.808590 BFGS: 204 14:58:22 -126.381003 0.807461 BFGS: 205 14:58:22 -126.381045 0.802583 BFGS: 206 14:58:22 -126.381118 0.796699 BFGS: 207 14:58:22 -126.381296 0.788068 BFGS: 208 14:58:23 -126.381772 0.774122 BFGS: 209 14:58:23 -126.383004 0.751226 BFGS: 210 14:58:23 -126.386223 0.715348 BFGS: 211 14:58:23 -126.394469 0.761230 BFGS: 212 14:58:23 -126.409379 1.133783 BFGS: 213 14:58:23 -126.424551 1.354371 BFGS: 214 14:58:23 -126.440408 1.483056 BFGS: 215 14:58:23 -126.456701 1.557390 BFGS: 216 14:58:23 -126.473173 1.595270 BFGS: 217 14:58:23 -126.489614 1.607589 BFGS: 218 14:58:23 -126.505890 1.601271 BFGS: 219 14:58:23 -126.521863 1.581040 BFGS: 220 14:58:23 -126.537463 1.550095 BFGS: 221 14:58:23 -126.552592 1.511239 BFGS: 222 14:58:23 -126.567250 1.465979 BFGS: 223 14:58:23 -126.581328 1.416572 BFGS: 224 14:58:23 -126.594905 1.362507 BFGS: 225 14:58:23 -126.607783 1.308255 BFGS: 226 14:58:23 -126.620267 1.247393 BFGS: 227 14:58:23 -126.631758 1.194867 BFGS: 228 14:58:24 -126.643409 1.119367 BFGS: 229 14:58:24 -126.653057 1.086153 BFGS: 230 14:58:24 -126.664096 0.979587 BFGS: 231 14:58:24 -126.672718 0.940840 BFGS: 232 14:58:24 -126.681613 0.865740 BFGS: 233 14:58:24 -126.689469 0.810442 BFGS: 234 14:58:24 -126.696914 0.744630 BFGS: 235 14:58:24 -126.703660 0.685233 BFGS: 236 14:58:24 -126.709870 0.621670 BFGS: 237 14:58:24 -126.715457 0.561608 BFGS: 238 14:58:24 -126.720490 0.499113 BFGS: 239 14:58:24 -126.724929 0.439613 BFGS: 240 14:58:24 -126.728817 0.378017 BFGS: 241 14:58:24 -126.732129 0.320195 BFGS: 242 14:58:24 -126.734906 0.259363 BFGS: 243 14:58:24 -126.737121 0.205448 BFGS: 244 14:58:24 -126.738823 0.144391 BFGS: 245 14:58:24 -126.739978 0.103176 BFGS: 246 14:58:24 -126.740652 0.042793 BFGS: 247 14:58:24 -126.740794 0.070929 BFGS: 248 14:58:24 -126.740815 0.067494 BFGS: 249 14:58:24 -126.740836 0.062265 BFGS: 250 14:58:25 -126.740840 0.062276 BFGS: 251 14:58:25 -126.740844 0.063015 BFGS: 252 14:58:25 -126.740845 0.063691 BFGS: 253 14:58:25 -126.740847 0.064646 BFGS: 254 14:58:25 -126.740848 0.065353 BFGS: 255 14:58:25 -126.740850 0.066223 BFGS: 256 14:58:25 -126.740853 0.066962 BFGS: 257 14:58:25 -126.740857 0.067754 BFGS: 258 14:58:25 -126.740867 0.068900 BFGS: 259 14:58:25 -126.740890 0.070606 BFGS: 260 14:58:25 -126.740949 0.073030 BFGS: 261 14:58:25 -126.741089 0.109356 BFGS: 262 14:58:25 -126.741386 0.149484 BFGS: 263 14:58:25 -126.741857 0.159937 BFGS: 264 14:58:25 -126.742284 0.105870 BFGS: 265 14:58:25 -126.742445 0.033535 BFGS: 266 14:58:25 -126.742465 0.004899 BFGS: 267 14:58:25 -126.742466 0.000888 BFGS: 268 14:58:25 -126.742466 0.000313 BFGS: 269 14:58:26 -126.742466 0.000074 BFGS: 270 14:58:26 -126.742466 0.000021 BFGS: 271 14:58:26 -126.742466 0.000008 BFGS: 272 14:58:26 -126.742466 0.000002 BFGS: 273 14:58:26 -126.742466 0.000000 BFGS: 274 14:58:26 -126.742466 0.000000 BFGS: 275 14:58:26 -126.742466 0.000000 BFGS: 276 14:58:26 -126.742466 0.000000 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 14:58:30 -102.529158 2.686306 BFGS: 1 14:58:31 -104.203967 2.682873 BFGS: 2 14:58:31 -106.631306 2.301665 BFGS: 3 14:58:31 -108.485932 2.112093 BFGS: 4 14:58:31 -110.514794 8.620971 BFGS: 5 14:58:31 -111.665642 2.143486 BFGS: 6 14:58:31 -112.049627 1.966648 BFGS: 7 14:58:31 -112.423337 1.924375 BFGS: 8 14:58:31 -112.710701 1.877393 BFGS: 9 14:58:31 -112.953746 1.805627 BFGS: 10 14:58:31 -113.167171 1.735734 BFGS: 11 14:58:31 -113.353909 1.650610 BFGS: 12 14:58:31 -113.519601 1.557784 BFGS: 13 14:58:31 -113.667821 1.453832 BFGS: 14 14:58:31 -113.801353 1.342264 BFGS: 15 14:58:31 -113.921652 1.223508 BFGS: 16 14:58:31 -114.029817 1.098270 BFGS: 17 14:58:31 -114.126665 0.966550 BFGS: 18 14:58:31 -114.212945 0.862211 BFGS: 19 14:58:31 -114.289398 0.761420 BFGS: 20 14:58:31 -114.356844 0.658891 BFGS: 21 14:58:31 -114.416277 0.565979 BFGS: 22 14:58:31 -114.512901 2.856967 BFGS: 23 14:58:31 -114.627117 4.140265 BFGS: 24 14:58:31 -114.743336 3.528258 BFGS: 25 14:58:31 -114.873515 3.994983 BFGS: 26 14:58:31 -115.008166 4.617853 BFGS: 27 14:58:31 -115.374865 6.020313 BFGS: 28 14:58:31 -116.284862 7.727882 BFGS: 29 14:58:31 -116.744753 8.588836 BFGS: 30 14:58:31 -117.987702 8.764745 BFGS: 31 14:58:31 -119.342121 6.818177 BFGS: 32 14:58:31 -120.020181 7.269858 BFGS: 33 14:58:31 -120.599714 5.887168 BFGS: 34 14:58:31 -121.171423 5.350928 BFGS: 35 14:58:31 -121.550641 3.919125 BFGS: 36 14:58:31 -121.649948 2.301085 BFGS: 37 14:58:31 -121.746709 1.986708 BFGS: 38 14:58:31 -121.805667 2.169288 BFGS: 39 14:58:31 -121.862470 2.061481 BFGS: 40 14:58:31 -121.923279 1.948841 BFGS: 41 14:58:31 -121.989349 2.256133 BFGS: 42 14:58:31 -122.057790 2.656340 BFGS: 43 14:58:31 -122.125784 2.969640 BFGS: 44 14:58:31 -122.189874 3.384858 BFGS: 45 14:58:31 -122.247661 3.880473 BFGS: 46 14:58:32 -122.304750 4.374671 BFGS: 47 14:58:32 -122.369897 5.224673 BFGS: 48 14:58:32 -122.470582 5.576573 BFGS: 49 14:58:32 -122.632173 5.539600 BFGS: 50 14:58:32 -122.763733 4.600665 BFGS: 51 14:58:32 -122.756997 3.585850 BFGS: 52 14:58:32 -122.807171 3.540962 BFGS: 53 14:58:32 -122.838219 2.782219 BFGS: 54 14:58:32 -122.859895 2.823771 BFGS: 55 14:58:32 -122.934480 3.073040 BFGS: 56 14:58:32 -123.001200 3.287577 BFGS: 57 14:58:32 -123.066648 3.477179 BFGS: 58 14:58:32 -123.131739 3.652085 BFGS: 59 14:58:32 -123.196501 3.816582 BFGS: 60 14:58:32 -123.260727 3.970253 BFGS: 61 14:58:32 -123.324255 4.109020 BFGS: 62 14:58:32 -123.386726 4.228878 BFGS: 63 14:58:32 -123.447885 4.324729 BFGS: 64 14:58:32 -123.507771 4.390370 BFGS: 65 14:58:32 -123.566714 4.358025 BFGS: 66 14:58:32 -123.607682 3.008664 BFGS: 67 14:58:32 -123.730198 3.329676 BFGS: 68 14:58:32 -123.807968 3.038310 BFGS: 69 14:58:32 -123.902283 2.668141 BFGS: 70 14:58:32 -124.003540 2.361435 BFGS: 71 14:58:32 -124.111165 2.061935 BFGS: 72 14:58:32 -124.221063 1.789134 BFGS: 73 14:58:32 -124.330100 1.507300 BFGS: 74 14:58:32 -124.441905 1.571575 BFGS: 75 14:58:32 -124.538503 1.621454 BFGS: 76 14:58:32 -124.612483 1.472272 BFGS: 77 14:58:33 -124.657715 1.230245 BFGS: 78 14:58:33 -124.687436 0.971729 BFGS: 79 14:58:33 -124.706229 1.236591 BFGS: 80 14:58:33 -124.733987 1.529607 BFGS: 81 14:58:33 -124.759925 1.630948 BFGS: 82 14:58:33 -124.790212 1.624618 BFGS: 83 14:58:33 -124.821043 1.603084 BFGS: 84 14:58:33 -124.852584 1.597636 BFGS: 85 14:58:33 -124.885011 1.604617 BFGS: 86 14:58:33 -124.917856 1.610643 BFGS: 87 14:58:33 -124.951585 1.688872 BFGS: 88 14:58:33 -124.986747 1.771158 BFGS: 89 14:58:33 -125.023949 1.845270 BFGS: 90 14:58:33 -125.063216 1.901901 BFGS: 91 14:58:33 -125.105609 1.924003 BFGS: 92 14:58:33 -125.150639 1.916797 BFGS: 93 14:58:33 -125.198607 1.887704 BFGS: 94 14:58:33 -125.249418 1.790006 BFGS: 95 14:58:33 -125.303820 1.789461 BFGS: 96 14:58:34 -125.385442 1.901907 BFGS: 97 14:58:34 -125.463199 1.979431 BFGS: 98 14:58:34 -125.532511 1.986733 BFGS: 99 14:58:34 -125.593904 1.916005 BFGS: 100 14:58:34 -125.647791 1.772253 BFGS: 101 14:58:34 -125.693472 1.621591 BFGS: 102 14:58:34 -125.729918 1.504251 BFGS: 103 14:58:34 -125.757597 1.404171 BFGS: 104 14:58:34 -125.779917 1.328006 BFGS: 105 14:58:35 -125.808826 1.429682 BFGS: 106 14:58:35 -125.827593 1.295831 BFGS: 107 14:58:35 -125.874065 2.007566 BFGS: 108 14:58:35 -125.899990 1.857676 BFGS: 109 14:58:35 -125.943454 1.507608 BFGS: 110 14:58:35 -125.953706 1.610060 BFGS: 111 14:58:35 -125.974580 1.324040 BFGS: 112 14:58:35 -125.987358 1.240973 BFGS: 113 14:58:35 -125.991051 1.222074 BFGS: 114 14:58:35 -126.011810 1.101848 BFGS: 115 14:58:35 -126.029190 1.012010 BFGS: 116 14:58:36 -126.046974 0.776530 BFGS: 117 14:58:36 -126.055808 0.558797 BFGS: 118 14:58:36 -126.061790 0.629386 BFGS: 119 14:58:36 -126.066883 0.623049 BFGS: 120 14:58:36 -126.073301 0.615197 BFGS: 121 14:58:36 -126.078597 0.659505 BFGS: 122 14:58:36 -126.081226 0.573057 BFGS: 123 14:58:36 -126.082615 0.545975 BFGS: 124 14:58:36 -126.084439 0.529314 BFGS: 125 14:58:36 -126.087414 0.514734 BFGS: 126 14:58:36 -126.089917 0.629405 BFGS: 127 14:58:36 -126.095373 0.522216 BFGS: 128 14:58:36 -126.100311 0.725212 BFGS: 129 14:58:36 -126.103041 0.719475 BFGS: 130 14:58:37 -126.108387 0.710613 BFGS: 131 14:58:37 -126.119622 0.737610 BFGS: 132 14:58:37 -126.135126 0.803414 BFGS: 133 14:58:37 -126.149548 0.884532 BFGS: 134 14:58:37 -126.156748 0.970798 BFGS: 135 14:58:37 -126.159512 0.983595 BFGS: 136 14:58:37 -126.163841 0.818300 BFGS: 137 14:58:37 -126.166729 0.693297 BFGS: 138 14:58:37 -126.183470 0.718161 BFGS: 139 14:58:37 -126.217162 1.062728 BFGS: 140 14:58:37 -126.241063 0.981067 BFGS: 141 14:58:37 -126.262048 0.708588 BFGS: 142 14:58:37 -126.279215 0.685850 BFGS: 143 14:58:37 -126.293929 0.778241 BFGS: 144 14:58:38 -126.287268 2.125016 BFGS: 145 14:58:38 -126.323140 1.426846 BFGS: 146 14:58:38 -126.365259 1.055476 BFGS: 147 14:58:38 -126.392364 1.027800 BFGS: 148 14:58:38 -126.419037 1.095604 BFGS: 149 14:58:38 -126.442458 1.163046 BFGS: 150 14:58:38 -126.462944 1.220211 BFGS: 151 14:58:38 -126.480354 1.265452 BFGS: 152 14:58:38 -126.496026 1.317679 BFGS: 153 14:58:38 -126.510638 1.308431 BFGS: 154 14:58:38 -126.523884 1.298260 BFGS: 155 14:58:38 -126.538749 1.333473 BFGS: 156 14:58:38 -126.553224 1.340382 BFGS: 157 14:58:38 -126.570041 1.396785 BFGS: 158 14:58:38 -126.590796 1.478925 BFGS: 159 14:58:38 -126.617570 1.513325 BFGS: 160 14:58:38 -126.652774 1.483878 BFGS: 161 14:58:39 -126.698715 1.372078 BFGS: 162 14:58:39 -126.625128 3.780080 BFGS: 163 14:58:39 -126.724018 1.004298 BFGS: 164 14:58:39 -126.732288 0.423214 BFGS: 165 14:58:39 -126.738627 0.582473 BFGS: 166 14:58:39 -126.741506 0.113036 BFGS: 167 14:58:39 -126.742007 0.103525 BFGS: 168 14:58:39 -126.742319 0.073763 BFGS: 169 14:58:39 -126.742412 0.032384 BFGS: 170 14:58:39 -126.742446 0.030083 BFGS: 171 14:58:39 -126.742461 0.018369 BFGS: 172 14:58:39 -126.742465 0.005524 BFGS: 173 14:58:39 -126.742466 0.000674 BFGS: 174 14:58:39 -126.742466 0.000170 BFGS: 175 14:58:39 -126.742466 0.000052 BFGS: 176 14:58:39 -126.742466 0.000006 BFGS: 177 14:58:39 -126.742466 0.000003 BFGS: 178 14:58:39 -126.742466 0.000001 BFGS: 179 14:58:39 -126.742466 0.000000 BFGS: 180 14:58:39 -126.742466 0.000000 BFGS: 181 14:58:40 -126.742466 0.000000 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