element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 10:42:31 105.715608 28.973012 BFGS: 1 10:42:31 101.428105 28.196923 BFGS: 2 10:42:31 97.255574 27.439973 BFGS: 3 10:42:31 93.195177 26.701744 BFGS: 4 10:42:31 89.244135 25.981824 BFGS: 5 10:42:31 85.399734 25.279812 BFGS: 6 10:42:31 81.659316 24.595312 BFGS: 7 10:42:31 78.020284 23.927938 BFGS: 8 10:42:32 74.480097 23.277313 BFGS: 9 10:42:32 71.036272 22.643064 BFGS: 10 10:42:32 67.686377 22.024829 BFGS: 11 10:42:32 64.428040 21.422253 BFGS: 12 10:42:32 61.258936 20.834985 BFGS: 13 10:42:32 58.176796 20.262685 BFGS: 14 10:42:32 55.179399 19.705018 BFGS: 15 10:42:32 52.264575 19.161657 BFGS: 16 10:42:32 49.430203 18.632280 BFGS: 17 10:42:32 46.674208 18.116573 BFGS: 18 10:42:32 43.994563 17.614228 BFGS: 19 10:42:32 41.389287 17.124942 BFGS: 20 10:42:32 38.856442 16.648422 BFGS: 21 10:42:32 36.394137 16.184376 BFGS: 22 10:42:32 34.000520 15.732521 BFGS: 23 10:42:32 31.673785 15.292580 BFGS: 24 10:42:32 29.412164 14.864280 BFGS: 25 10:42:32 27.213932 14.447355 BFGS: 26 10:42:32 25.077402 14.041543 BFGS: 27 10:42:32 23.000926 13.646589 BFGS: 28 10:42:32 20.982895 13.262242 BFGS: 29 10:42:32 19.021736 12.888257 BFGS: 30 10:42:32 17.115912 12.524393 BFGS: 31 10:42:32 15.263923 12.170415 BFGS: 32 10:42:33 13.464305 11.826091 BFGS: 33 10:42:33 11.715625 11.491196 BFGS: 34 10:42:33 10.016486 11.165507 BFGS: 35 10:42:33 8.365523 10.848809 BFGS: 36 10:42:33 6.761404 10.540888 BFGS: 37 10:42:33 5.202828 10.241535 BFGS: 38 10:42:33 3.688526 9.950547 BFGS: 39 10:42:33 2.217256 9.667723 BFGS: 40 10:42:33 0.787810 9.392866 BFGS: 41 10:42:33 -0.600992 9.125786 BFGS: 42 10:42:33 -1.950305 8.866292 BFGS: 43 10:42:33 -3.261250 8.614200 BFGS: 44 10:42:33 -4.534926 8.369329 BFGS: 45 10:42:33 -5.772401 8.131501 BFGS: 46 10:42:33 -6.974719 7.900542 BFGS: 47 10:42:33 -8.142898 7.676280 BFGS: 48 10:42:34 -9.277930 7.458549 BFGS: 49 10:42:34 -10.380781 7.247183 BFGS: 50 10:42:34 -11.452395 7.042021 BFGS: 51 10:42:34 -12.493690 6.842904 BFGS: 52 10:42:34 -13.505560 6.649678 BFGS: 53 10:42:34 -14.488880 6.462189 BFGS: 54 10:42:34 -15.444497 6.280288 BFGS: 55 10:42:34 -16.373238 6.103826 BFGS: 56 10:42:34 -17.275909 5.932661 BFGS: 57 10:42:34 -18.153294 5.766649 BFGS: 58 10:42:34 -19.006155 5.605652 BFGS: 59 10:42:34 -19.835233 5.449532 BFGS: 60 10:42:34 -20.641251 5.298153 BFGS: 61 10:42:35 -21.424910 5.151385 BFGS: 62 10:42:35 -22.186891 5.009096 BFGS: 63 10:42:35 -22.927856 4.871157 BFGS: 64 10:42:35 -23.648449 4.737444 BFGS: 65 10:42:35 -24.349294 4.607832 BFGS: 66 10:42:35 -25.030998 4.482198 BFGS: 67 10:42:35 -25.694147 4.360422 BFGS: 68 10:42:35 -26.339311 4.242387 BFGS: 69 10:42:35 -26.967044 4.127975 BFGS: 70 10:42:35 -27.577879 4.017071 BFGS: 71 10:42:35 -28.172335 3.909563 BFGS: 72 10:42:35 -28.750912 3.805338 BFGS: 73 10:42:36 -29.314095 3.704288 BFGS: 74 10:42:36 -29.862352 3.606303 BFGS: 75 10:42:36 -30.396134 3.511277 BFGS: 76 10:42:36 -30.915878 3.419105 BFGS: 77 10:42:36 -31.422003 3.329683 BFGS: 78 10:42:36 -31.914915 3.242908 BFGS: 79 10:42:36 -32.395003 3.158681 BFGS: 80 10:42:36 -32.862642 3.076901 BFGS: 81 10:42:36 -33.318191 2.997470 BFGS: 82 10:42:36 -33.761995 2.920292 BFGS: 83 10:42:36 -34.194386 2.845273 BFGS: 84 10:42:36 -34.615680 2.772317 BFGS: 85 10:42:36 -35.026180 2.701333 BFGS: 86 10:42:36 -35.426174 2.632231 BFGS: 87 10:42:36 -35.815939 2.564920 BFGS: 88 10:42:36 -36.195735 2.499312 BFGS: 89 10:42:36 -36.565813 2.435322 BFGS: 90 10:42:36 -36.926408 2.372863 BFGS: 91 10:42:36 -37.277744 2.311853 BFGS: 92 10:42:36 -37.620033 2.252210 BFGS: 93 10:42:37 -37.953472 2.193854 BFGS: 94 10:42:37 -38.278249 2.136705 BFGS: 95 10:42:37 -38.594540 2.080687 BFGS: 96 10:42:37 -38.902508 2.025725 BFGS: 97 10:42:37 -39.202306 1.971745 BFGS: 98 10:42:37 -39.494077 1.918677 BFGS: 99 10:42:37 -39.777951 1.866450 BFGS: 100 10:42:37 -40.054051 1.814996 BFGS: 101 10:42:37 -40.322486 1.764252 BFGS: 102 10:42:37 -40.583358 1.714152 BFGS: 103 10:42:37 -40.836761 1.664637 BFGS: 104 10:42:37 -41.082776 1.615646 BFGS: 105 10:42:37 -41.321478 1.567124 BFGS: 106 10:42:37 -41.552934 1.519017 BFGS: 107 10:42:37 -41.777201 1.471272 BFGS: 108 10:42:37 -41.994331 1.423842 BFGS: 109 10:42:37 -42.204367 1.376678 BFGS: 110 10:42:37 -42.407346 1.329738 BFGS: 111 10:42:37 -42.603297 1.282981 BFGS: 112 10:42:37 -42.792247 1.236368 BFGS: 113 10:42:37 -42.974213 1.189863 BFGS: 114 10:42:37 -43.149210 1.143435 BFGS: 115 10:42:37 -43.317246 1.097054 BFGS: 116 10:42:38 -43.478327 1.050692 BFGS: 117 10:42:38 -43.632454 1.004327 BFGS: 118 10:42:38 -43.779624 0.957938 BFGS: 119 10:42:38 -43.919833 0.911507 BFGS: 120 10:42:38 -44.053073 0.865019 BFGS: 121 10:42:38 -44.179335 0.818464 BFGS: 122 10:42:38 -44.298608 0.771831 BFGS: 123 10:42:38 -44.410880 0.725117 BFGS: 124 10:42:38 -44.516139 0.678317 BFGS: 125 10:42:38 -44.614371 0.631433 BFGS: 126 10:42:38 -44.705565 0.584467 BFGS: 127 10:42:38 -44.789708 0.537425 BFGS: 128 10:42:38 -44.866789 0.490315 BFGS: 129 10:42:38 -44.936799 0.443148 BFGS: 130 10:42:38 -44.999731 0.395938 BFGS: 131 10:42:38 -45.055580 0.348701 BFGS: 132 10:42:38 -45.104341 0.301455 BFGS: 133 10:42:38 -45.146017 0.254219 BFGS: 134 10:42:38 -45.180609 0.207016 BFGS: 135 10:42:38 -45.208124 0.159871 BFGS: 136 10:42:38 -45.228574 0.112808 BFGS: 137 10:42:38 -45.241972 0.065856 BFGS: 138 10:42:38 -45.248338 0.019042 BFGS: 139 10:42:38 -45.248920 0.000047 BFGS: 140 10:42:39 -45.248920 0.000000 BFGS: 141 10:42:39 -45.248920 0.000000 Minimization converged after 141 steps. Maximum force component: 6.316354218564341e-31 eV/Angstrom Maximum stress component: 4.718064353107429e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[6.909351018211693, -5.509731296575967e-32, -1.300611087442448e-32], [-2.2486189439707822e-33, 6.909351018211693, -3.487006556187094e-17], [1.8544496629701417e-32, -3.487006556187097e-17, 6.909351018211693]]) forces = [[-6.74217585e-32 -7.09702721e-32 2.83881088e-32] [-1.41940544e-32 -6.38732449e-32 4.25821633e-32] [-1.70328653e-31 5.14534473e-31 -3.58399874e-31] [ 9.93583810e-32 1.45489058e-31 7.09702721e-32] [ 4.54209742e-31 -1.56134599e-31 1.98716762e-31] [-1.41940544e-32 2.05813789e-31 3.54851361e-32] [ 2.83881088e-32 -3.26463252e-31 1.41940544e-32] [-7.09702721e-32 -1.41940544e-31 -4.25821633e-32] [ 4.68403796e-31 3.54851361e-33 2.05813789e-31] [ 6.03247313e-32 7.80672993e-32 2.27104871e-31] [-1.41940544e-32 -4.25821633e-32 7.80672993e-32] [ 1.34843517e-31 6.31635422e-31 3.65496901e-31] [ 1.41940544e-31 -1.98716762e-31 -3.19366225e-32] [ 3.69045415e-31 -4.11627578e-31 2.07739925e-48] [ 1.27746490e-31 1.27746490e-31 8.51643265e-32] [-8.51643265e-32 -2.27104871e-31 -7.09702721e-33]] stress = [-4.71806435e-15 -4.71806435e-15 -4.71806435e-15 -4.50550967e-32 -6.30315741e-63 2.49647684e-64] energy per atom = -2.828057499910414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0