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_002 ==== 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 13:37:19 -60.169242 2.7467 BFGS: 1 13:37:19 -60.514796 2.6239 BFGS: 2 13:37:19 -60.919748 2.4597 BFGS: 3 13:37:19 -61.262475 2.1526 BFGS: 4 13:37:19 -61.530769 1.9862 BFGS: 5 13:37:19 -61.734148 1.8600 BFGS: 6 13:37:19 -61.921932 1.7264 BFGS: 7 13:37:19 -62.100469 1.5719 BFGS: 8 13:37:19 -62.258937 1.0573 BFGS: 9 13:37:19 -62.364082 0.7092 BFGS: 10 13:37:19 -62.451655 0.5244 BFGS: 11 13:37:19 -62.510692 0.3904 BFGS: 12 13:37:19 -62.541484 0.2869 BFGS: 13 13:37:19 -62.554506 0.3189 BFGS: 14 13:37:19 -62.581754 0.3620 BFGS: 15 13:37:19 -62.612840 0.3650 BFGS: 16 13:37:19 -62.633146 0.2947 BFGS: 17 13:37:19 -62.640809 0.2376 BFGS: 18 13:37:19 -62.647537 0.2743 BFGS: 19 13:37:19 -62.653504 0.3099 BFGS: 20 13:37:19 -62.661610 0.3007 BFGS: 21 13:37:19 -62.671459 0.2480 BFGS: 22 13:37:19 -62.682466 0.3115 BFGS: 23 13:37:19 -62.694764 0.3535 BFGS: 24 13:37:19 -62.707781 0.3317 BFGS: 25 13:37:19 -62.720302 0.4846 BFGS: 26 13:37:19 -62.733662 0.6459 BFGS: 27 13:37:19 -62.753569 0.5906 BFGS: 28 13:37:19 -62.778344 0.5997 BFGS: 29 13:37:19 -62.799441 0.4289 BFGS: 30 13:37:19 -62.815530 0.4345 BFGS: 31 13:37:19 -62.833640 0.4292 BFGS: 32 13:37:19 -62.850400 0.4183 BFGS: 33 13:37:19 -62.855980 0.4059 BFGS: 34 13:37:19 -62.872030 0.4118 BFGS: 35 13:37:19 -62.928449 0.5719 BFGS: 36 13:37:19 -62.963503 0.4866 BFGS: 37 13:37:19 -62.994646 0.4718 BFGS: 38 13:37:19 -63.028523 0.6466 BFGS: 39 13:37:19 -63.069359 0.7847 BFGS: 40 13:37:19 -63.113281 0.8371 BFGS: 41 13:37:19 -63.156634 0.8014 BFGS: 42 13:37:19 -63.197172 0.6093 BFGS: 43 13:37:19 -63.235924 0.5388 BFGS: 44 13:37:19 -63.268525 0.4325 BFGS: 45 13:37:19 -63.294947 0.4062 BFGS: 46 13:37:19 -63.315187 0.4306 BFGS: 47 13:37:19 -63.330633 0.4585 BFGS: 48 13:37:19 -63.344372 0.4901 BFGS: 49 13:37:19 -63.360009 0.5111 BFGS: 50 13:37:20 -63.377825 0.4434 BFGS: 51 13:37:20 -63.389869 0.5423 BFGS: 52 13:37:20 -63.397873 0.4547 BFGS: 53 13:37:20 -63.406263 0.2367 BFGS: 54 13:37:20 -63.409582 0.2142 BFGS: 55 13:37:20 -63.418167 0.2759 BFGS: 56 13:37:20 -63.424647 0.2227 BFGS: 57 13:37:20 -63.430040 0.2185 BFGS: 58 13:37:20 -63.435125 0.1747 BFGS: 59 13:37:20 -63.439469 0.1341 BFGS: 60 13:37:20 -63.443049 0.1229 BFGS: 61 13:37:20 -63.445666 0.1031 BFGS: 62 13:37:20 -63.447218 0.0866 BFGS: 63 13:37:20 -63.448769 0.0711 BFGS: 64 13:37:20 -63.449375 0.0640 BFGS: 65 13:37:20 -63.449984 0.0494 BFGS: 66 13:37:20 -63.450434 0.0414 BFGS: 67 13:37:20 -63.450764 0.0303 BFGS: 68 13:37:20 -63.450917 0.0236 BFGS: 69 13:37:20 -63.450980 0.0121 BFGS: 70 13:37:20 -63.450998 0.0079 BFGS: 71 13:37:20 -63.451001 0.0016 BFGS: 72 13:37:20 -63.451002 0.0008 BFGS: 73 13:37:20 -63.451002 0.0001 BFGS: 74 13:37:20 -63.451002 0.0001 BFGS: 75 13:37:20 -63.451002 0.0001 BFGS: 76 13:37:20 -63.451002 0.0000 BFGS: 77 13:37:20 -63.451002 0.0000 BFGS: 78 13:37:20 -63.451002 0.0000 BFGS: 79 13:37:20 -63.451002 0.0000 BFGS: 80 13:37:20 -63.451002 0.0000 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