element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7358', '0.51555145', '1.279281', '0.8026762', '0.1703805', '0.16541283', '0.04518592', '0.49285668', '0.81631433'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.8026762 0.25 0.1703805 ] [0.16541283 0.25 0.04518592] [0.49285668 0.25 0.81631433]] spacegroup = 62 cell = [[5.7358, 0, 0], [0, 2.9571, 0], [0, 0, 7.3377]] ========================================= Step Time Energy fmax BFGS: 0 15:32:11 -60.169242 2.746684 BFGS: 1 15:32:11 -60.514796 2.623856 BFGS: 2 15:32:11 -60.919748 2.459745 BFGS: 3 15:32:11 -61.262475 2.152574 BFGS: 4 15:32:11 -61.530769 1.986201 BFGS: 5 15:32:11 -61.734148 1.859979 BFGS: 6 15:32:11 -61.921932 1.726388 BFGS: 7 15:32:11 -62.100469 1.571905 BFGS: 8 15:32:11 -62.258937 1.057289 BFGS: 9 15:32:11 -62.364082 0.709182 BFGS: 10 15:32:11 -62.451655 0.524352 BFGS: 11 15:32:11 -62.510692 0.390408 BFGS: 12 15:32:11 -62.541484 0.286929 BFGS: 13 15:32:11 -62.554506 0.318876 BFGS: 14 15:32:11 -62.581754 0.361999 BFGS: 15 15:32:11 -62.612840 0.365037 BFGS: 16 15:32:11 -62.633146 0.294736 BFGS: 17 15:32:11 -62.640809 0.237556 BFGS: 18 15:32:11 -62.647537 0.274335 BFGS: 19 15:32:11 -62.653504 0.309921 BFGS: 20 15:32:11 -62.661610 0.300698 BFGS: 21 15:32:11 -62.671459 0.248008 BFGS: 22 15:32:11 -62.682466 0.311473 BFGS: 23 15:32:11 -62.694764 0.353502 BFGS: 24 15:32:11 -62.707781 0.331674 BFGS: 25 15:32:11 -62.720302 0.484624 BFGS: 26 15:32:11 -62.733662 0.645939 BFGS: 27 15:32:12 -62.753569 0.590613 BFGS: 28 15:32:12 -62.778344 0.599667 BFGS: 29 15:32:12 -62.799441 0.428909 BFGS: 30 15:32:12 -62.815530 0.434450 BFGS: 31 15:32:12 -62.833640 0.429155 BFGS: 32 15:32:12 -62.850400 0.418294 BFGS: 33 15:32:12 -62.855980 0.405855 BFGS: 34 15:32:12 -62.872030 0.411759 BFGS: 35 15:32:12 -62.928449 0.571856 BFGS: 36 15:32:12 -62.963503 0.486616 BFGS: 37 15:32:12 -62.994646 0.471782 BFGS: 38 15:32:12 -63.028523 0.646585 BFGS: 39 15:32:12 -63.069359 0.784745 BFGS: 40 15:32:12 -63.113281 0.837114 BFGS: 41 15:32:12 -63.156634 0.801382 BFGS: 42 15:32:12 -63.197172 0.609309 BFGS: 43 15:32:12 -63.235924 0.538846 BFGS: 44 15:32:12 -63.268525 0.432541 BFGS: 45 15:32:12 -63.294947 0.406233 BFGS: 46 15:32:12 -63.315187 0.430617 BFGS: 47 15:32:12 -63.330633 0.458501 BFGS: 48 15:32:12 -63.344372 0.490058 BFGS: 49 15:32:12 -63.360009 0.511106 BFGS: 50 15:32:12 -63.377825 0.443447 BFGS: 51 15:32:12 -63.389869 0.542289 BFGS: 52 15:32:12 -63.397873 0.454698 BFGS: 53 15:32:12 -63.406263 0.236692 BFGS: 54 15:32:12 -63.409582 0.214151 BFGS: 55 15:32:12 -63.418167 0.275916 BFGS: 56 15:32:12 -63.424647 0.222656 BFGS: 57 15:32:12 -63.430040 0.218499 BFGS: 58 15:32:12 -63.435125 0.174734 BFGS: 59 15:32:12 -63.439469 0.134118 BFGS: 60 15:32:12 -63.443049 0.122914 BFGS: 61 15:32:12 -63.445666 0.103125 BFGS: 62 15:32:12 -63.447218 0.086618 BFGS: 63 15:32:12 -63.448769 0.071119 BFGS: 64 15:32:12 -63.449375 0.064023 BFGS: 65 15:32:12 -63.449984 0.049371 BFGS: 66 15:32:12 -63.450434 0.041408 BFGS: 67 15:32:12 -63.450764 0.030316 BFGS: 68 15:32:12 -63.450917 0.023640 BFGS: 69 15:32:12 -63.450980 0.012077 BFGS: 70 15:32:12 -63.450998 0.007878 BFGS: 71 15:32:12 -63.451001 0.001592 BFGS: 72 15:32:12 -63.451002 0.000810 BFGS: 73 15:32:12 -63.451002 0.000122 BFGS: 74 15:32:12 -63.451002 0.000113 BFGS: 75 15:32:12 -63.451002 0.000066 BFGS: 76 15:32:12 -63.451002 0.000022 BFGS: 77 15:32:12 -63.451002 0.000008 BFGS: 78 15:32:12 -63.451002 0.000003 BFGS: 79 15:32:12 -63.451002 0.000001 BFGS: 80 15:32:12 -63.451002 0.000000 Minimization converged after 80 steps. Maximum force component: 1.0216948063621058e-08 eV/Angstrom Maximum stress component: 9.59953484101205e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.77917787 0.25 0.12519033] [0.72082213 0.75 0.62519033] [0.22082213 0.75 0.87480967] [0.27917787 0.25 0.37480967] [0.13796043 0.25 0.06675606] [0.36203957 0.75 0.56675606] [0.86203957 0.75 0.93324394] [0.63796043 0.25 0.43324394] [0.56573382 0.25 0.83600252] [0.93426618 0.75 0.33600252] [0.43426618 0.75 0.16399748] [0.06573382 0.25 0.66399748]] cellpar = Cell([[5.585687312380899, -1.9717929431518677e-36, 0.0], [-1.1434227329237187e-36, 3.177089100610028, 0.0], [0.0, 0.0, 5.974238459516298]]) forces = [[ 2.99659623e-09 -7.83212932e-32 1.02169481e-08] [-2.99659623e-09 7.83212932e-32 1.02169481e-08] [-2.99659623e-09 7.83212932e-32 -1.02169481e-08] [ 2.99659623e-09 -1.05782278e-45 -1.02169481e-08] [ 5.25259801e-09 -1.56642586e-31 4.18106802e-09] [-5.25259801e-09 3.13285173e-31 4.18106802e-09] [-5.25259801e-09 1.56642586e-31 -4.18106802e-09] [ 5.25259801e-09 1.56642586e-31 -4.18106802e-09] [ 5.02905316e-09 7.83212932e-32 9.86441358e-09] [-5.02905316e-09 7.83212932e-32 9.86441358e-09] [-5.02905316e-09 -1.95803233e-32 -9.86441358e-09] [ 5.02905316e-09 -1.77529657e-45 -9.86441358e-09]] stress = [-9.59953484e-10 -3.58966890e-10 -1.55994164e-10 0.00000000e+00 0.00000000e+00 -3.03687489e-46] energy per atom = -5.287583465405842 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0