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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 15:36:08 -59.734522 2.714719 BFGS: 1 15:36:08 -60.064820 2.580744 BFGS: 2 15:36:08 -60.452858 2.397032 BFGS: 3 15:36:08 -60.799511 2.201498 BFGS: 4 15:36:09 -61.105582 1.995957 BFGS: 5 15:36:09 -61.372469 1.782636 BFGS: 6 15:36:09 -61.602189 1.564089 BFGS: 7 15:36:09 -61.797358 1.352157 BFGS: 8 15:36:09 -61.961098 1.139892 BFGS: 9 15:36:09 -62.096878 0.927033 BFGS: 10 15:36:09 -62.208308 0.715535 BFGS: 11 15:36:09 -62.298911 0.594787 BFGS: 12 15:36:09 -62.371934 0.608077 BFGS: 13 15:36:09 -62.430324 0.576426 BFGS: 14 15:36:09 -62.477139 0.485530 BFGS: 15 15:36:09 -62.515286 0.433768 BFGS: 16 15:36:09 -62.544189 0.449042 BFGS: 17 15:36:09 -62.571623 0.341093 BFGS: 18 15:36:09 -62.578211 0.266150 BFGS: 19 15:36:09 -62.583413 0.215942 BFGS: 20 15:36:09 -62.590336 0.176393 BFGS: 21 15:36:09 -62.596760 0.171284 BFGS: 22 15:36:09 -62.601756 0.163291 BFGS: 23 15:36:09 -62.605686 0.153412 BFGS: 24 15:36:09 -62.609242 0.122258 BFGS: 25 15:36:09 -62.612350 0.117270 BFGS: 26 15:36:09 -62.614847 0.118300 BFGS: 27 15:36:09 -62.616871 0.081982 BFGS: 28 15:36:09 -62.618472 0.075928 BFGS: 29 15:36:09 -62.619478 0.058082 BFGS: 30 15:36:09 -62.620069 0.050910 BFGS: 31 15:36:09 -62.620526 0.043294 BFGS: 32 15:36:09 -62.620911 0.045377 BFGS: 33 15:36:09 -62.621156 0.036460 BFGS: 34 15:36:09 -62.621302 0.027652 BFGS: 35 15:36:09 -62.621441 0.039097 BFGS: 36 15:36:09 -62.621626 0.047475 BFGS: 37 15:36:09 -62.621814 0.047478 BFGS: 38 15:36:09 -62.621959 0.039574 BFGS: 39 15:36:09 -62.622089 0.035930 BFGS: 40 15:36:09 -62.622293 0.044529 BFGS: 41 15:36:09 -62.622664 0.049521 BFGS: 42 15:36:09 -62.623181 0.041962 BFGS: 43 15:36:09 -62.623587 0.020155 BFGS: 44 15:36:09 -62.623732 0.010288 BFGS: 45 15:36:09 -62.623750 0.004304 BFGS: 46 15:36:09 -62.623753 0.001772 BFGS: 47 15:36:09 -62.623754 0.000628 BFGS: 48 15:36:09 -62.623754 0.000126 BFGS: 49 15:36:09 -62.623754 0.000020 BFGS: 50 15:36:09 -62.623754 0.000002 BFGS: 51 15:36:09 -62.623754 0.000000 BFGS: 52 15:36:10 -62.623754 0.000000 BFGS: 53 15:36:10 -62.623754 0.000000 BFGS: 54 15:36:10 -62.623754 0.000000 Minimization converged after 54 steps. Maximum force component: 3.6614043290306153e-09 eV/Angstrom Maximum stress component: 1.0203011951696217e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.81250841 0.25 0.16529626] [0.68749159 0.75 0.66529626] [0.18749159 0.75 0.83470374] [0.31250841 0.25 0.33470374] [0.16573001 0.25 0.05438727] [0.33426999 0.75 0.55438727] [0.83426999 0.75 0.94561273] [0.66573001 0.25 0.44561273] [0.48682849 0.25 0.82194738] [0.01317151 0.75 0.32194738] [0.51317151 0.75 0.17805262] [0.98682849 0.25 0.67805262]] cellpar = Cell([[5.606763228370946, 5.967460039162097e-36, 0.0], [-2.4271761828152405e-36, 2.7317647570807866, 0.0], [0.0, 0.0, 6.881522230774627]]) forces = [[-1.39759914e-09 -1.48751012e-45 1.57806382e-09] [ 1.39759914e-09 -5.38745605e-31 1.57806382e-09] [ 1.39759914e-09 1.48751012e-45 -1.57806382e-09] [-1.39759914e-09 -5.38745605e-31 -1.57806382e-09] [ 3.66140433e-09 -2.69372802e-31 2.30259324e-09] [-3.66140433e-09 -5.38745605e-31 2.30259324e-09] [-3.66140433e-09 8.08118407e-31 -2.30259324e-09] [ 3.66140433e-09 5.38745605e-31 -2.30259324e-09] [-7.87981523e-10 -1.34686401e-31 -2.55044540e-10] [ 7.87981523e-10 -1.34686401e-31 -2.55044540e-10] [ 7.87981523e-10 4.04059204e-31 2.55044540e-10] [-7.87981523e-10 1.34686401e-31 2.55044540e-10]] stress = [-1.94200004e-11 -3.72898299e-11 1.02030120e-10 0.00000000e+00 0.00000000e+00 3.21902935e-33] energy per atom = -5.218646151673771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0