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: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== 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 13:37:14 -42.292426 2.1168 BFGS: 1 13:37:14 -43.084791 3.1680 BFGS: 2 13:37:14 -44.913852 3.8123 BFGS: 3 13:37:14 -46.835718 3.0387 BFGS: 4 13:37:14 -47.584641 2.0194 BFGS: 5 13:37:14 -47.942880 1.6120 BFGS: 6 13:37:15 -48.291005 1.8616 BFGS: 7 13:37:15 -48.882910 8.7833 BFGS: 8 13:37:15 -49.752682 11.5547 BFGS: 9 13:37:15 -50.828673 10.2189 BFGS: 10 13:37:15 -51.610245 6.5164 BFGS: 11 13:37:15 -51.903630 2.6150 BFGS: 12 13:37:15 -51.973740 2.5390 BFGS: 13 13:37:15 -51.981322 3.2793 BFGS: 14 13:37:15 -52.006583 1.9168 BFGS: 15 13:37:15 -52.021665 1.0464 BFGS: 16 13:37:15 -52.037422 0.6105 BFGS: 17 13:37:15 -52.063514 0.4699 BFGS: 18 13:37:15 -52.083106 0.6668 BFGS: 19 13:37:15 -52.099508 0.7538 BFGS: 20 13:37:15 -52.114681 0.7349 BFGS: 21 13:37:15 -52.128838 0.8260 BFGS: 22 13:37:15 -52.139290 0.8405 BFGS: 23 13:37:15 -52.144119 0.8103 BFGS: 24 13:37:15 -52.151437 0.6906 BFGS: 25 13:37:15 -52.158695 0.5545 BFGS: 26 13:37:15 -52.168718 0.3784 BFGS: 27 13:37:15 -52.176975 0.2967 BFGS: 28 13:37:15 -52.181339 0.3275 BFGS: 29 13:37:15 -52.182921 0.3858 BFGS: 30 13:37:15 -52.184514 0.4414 BFGS: 31 13:37:15 -52.187465 0.5028 BFGS: 32 13:37:15 -52.190617 0.5042 BFGS: 33 13:37:15 -52.192651 0.4753 BFGS: 34 13:37:15 -52.193501 0.4262 BFGS: 35 13:37:15 -52.193934 0.3848 BFGS: 36 13:37:15 -52.194519 0.3414 BFGS: 37 13:37:15 -52.195085 0.3099 BFGS: 38 13:37:15 -52.195417 0.3073 BFGS: 39 13:37:15 -52.195530 0.3160 BFGS: 40 13:37:15 -52.195580 0.3276 BFGS: 41 13:37:15 -52.195608 0.3477 BFGS: 42 13:37:15 -52.195619 0.3551 BFGS: 43 13:37:15 -52.195632 0.3731 BFGS: 44 13:37:15 -52.195637 0.3755 BFGS: 45 13:37:15 -52.195668 0.3843 BFGS: 46 13:37:15 -52.195723 0.3897 BFGS: 47 13:37:15 -52.195882 0.3963 BFGS: 48 13:37:15 -52.196260 0.3977 BFGS: 49 13:37:15 -52.197168 0.3849 BFGS: 50 13:37:15 -52.198994 0.3340 BFGS: 51 13:37:15 -52.201634 0.2252 BFGS: 52 13:37:15 -52.203653 0.1264 BFGS: 53 13:37:15 -52.204273 0.0301 BFGS: 54 13:37:15 -52.204336 0.0062 BFGS: 55 13:37:15 -52.204338 0.0007 BFGS: 56 13:37:15 -52.204338 0.0001 BFGS: 57 13:37:15 -52.204338 0.0000 BFGS: 58 13:37:15 -52.204338 0.0000 BFGS: 59 13:37:15 -52.204338 0.0000 BFGS: 60 13:37:15 -52.204338 0.0000 BFGS: 61 13:37:15 -52.204338 0.0000 BFGS: 62 13:37:15 -52.204338 0.0000 BFGS: 63 13:37:15 -52.204338 0.0000 Minimization converged after 63 steps. Maximum force component: 4.784274120465992e-09 eV/Angstrom Maximum stress component: 2.646516590623506e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.81946422 0.25 0.17357566] [0.68053578 0.75 0.67357566] [0.18053578 0.75 0.82642434] [0.31946422 0.25 0.32642434] [0.18324253 0.25 0.01148768] [0.31675747 0.75 0.51148768] [0.81675747 0.75 0.98851232] [0.68324253 0.25 0.48851232] [0.52649313 0.25 0.81130005] [0.97350687 0.75 0.31130005] [0.47350687 0.75 0.18869995] [0.02649313 0.25 0.68869995]] cellpar = Cell([[5.833192605806586, -3.903889400867653e-35, 0.0], [-2.8960554462021224e-35, 2.7476072883884446, 0.0], [0.0, 0.0, 7.260967461852924]]) forces = [[-3.98740949e-09 2.66859106e-44 -4.52717963e-09] [ 3.98740949e-09 -2.66859106e-44 -4.52717963e-09] [ 3.98740949e-09 -2.66859106e-44 4.52717963e-09] [-3.98740949e-09 -6.93593591e-29 4.52717963e-09] [ 6.30306457e-10 -1.73398398e-29 -4.78427412e-09] [-6.30306457e-10 1.73398398e-29 -4.78427412e-09] [-6.30306457e-10 4.21835325e-45 4.78427412e-09] [ 6.30306457e-10 -1.73398398e-29 4.78427412e-09] [-2.23740256e-09 1.49739135e-44 8.46515028e-10] [ 2.23740256e-09 -8.66991989e-30 8.46515028e-10] [ 2.23740256e-09 -1.49739135e-44 -8.46515028e-10] [-2.23740256e-09 8.66991989e-30 -8.46515028e-10]] stress = [ 4.41257592e-11 2.64651659e-10 2.17476779e-10 0.00000000e+00 0.00000000e+00 -1.53806402e-46] energy per atom = -4.3503615234936746 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0