element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:02:49 -43.985369 0.385193 BFGS: 1 16:02:49 -43.989322 0.332953 BFGS: 2 16:02:49 -44.000740 0.010287 BFGS: 3 16:02:49 -44.000751 0.002495 BFGS: 4 16:02:49 -44.000752 0.001777 BFGS: 5 16:02:49 -44.000752 0.000002 BFGS: 6 16:02:49 -44.000752 0.000000 BFGS: 7 16:02:49 -44.000752 0.000000 Minimization converged after 7 steps. Maximum force component: 2.912859960760851e-13 eV/Angstrom Maximum stress component: 2.967537673536363e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33333333e-01] [0.00000000e+00 1.00000000e+00 6.66666667e-01] [6.66666667e-01 3.33333333e-01 6.66666667e-01] [6.66666667e-01 3.33333333e-01 1.21245367e-15] [3.33333333e-01 6.66666667e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 3.33333333e-01]] cellpar = Cell([[2.451340887936392, 1.3934678451963626e-18, -2.0754941547283585e-23], [-1.225670443968196, 2.122923482288418, 5.021697769926939e-19], [-1.0485785872751276e-22, 4.440889071662183e-16, 12.451199801245355]]) forces = [[-2.14865452e-31 1.07612633e-29 2.91285996e-13] [ 2.14865452e-31 -1.07612633e-29 -2.91285996e-13] [-2.14865452e-31 1.07612633e-29 2.91285996e-13] [ 4.29728451e-31 -1.11334169e-29 -2.91285996e-13] [-4.29728451e-31 1.07612633e-29 2.91285996e-13] [ 3.76012701e-31 -1.10403785e-29 -2.91285996e-13]] stress = [ 2.96753767e-15 2.96753767e-15 3.98934059e-28 -1.05841251e-31 2.49913510e-38 -5.86049426e-31] energy per atom = -7.333458714361697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0