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_LeeLee_2005_C__MO_996970420049_001 ==== 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 15:54:58 -43.985369 0.3852 BFGS: 1 15:54:58 -43.989322 0.3330 BFGS: 2 15:54:58 -44.000740 0.0103 BFGS: 3 15:54:58 -44.000751 0.0025 BFGS: 4 15:54:58 -44.000752 0.0018 BFGS: 5 15:54:58 -44.000752 0.0000 BFGS: 6 15:54:58 -44.000752 0.0000 BFGS: 7 15:54:58 -44.000752 0.0000 Minimization converged after 7 steps. Maximum force component: 2.864104981318249e-13 eV/Angstrom Maximum stress component: 1.5956650890795422e-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 1.01683074e-15] [3.33333333e-01 6.66666667e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 3.33333333e-01]] cellpar = Cell([[2.4513408607715594, 3.9607510984431416e-18, -2.0755027515772368e-23], [-1.2256704303857797, 2.1229234587629833, 5.021706158876899e-19], [-1.048582962480064e-22, 4.4408890716495513e-16, 12.451199801244512]]) forces = [[-2.68602866e-32 1.02617376e-29 2.86410498e-13] [ 2.41201791e-36 -1.02152184e-29 -2.86410498e-13] [-2.41201791e-36 1.02152184e-29 2.86410498e-13] [ 2.14865409e-31 -1.02152184e-29 -2.86410498e-13] [ 5.37133372e-32 1.01221800e-29 2.86410498e-13] [ 2.41201791e-36 -1.02152184e-29 -2.86410498e-13]] stress = [ 1.59566509e-15 1.59566509e-15 4.05167413e-28 -5.69115569e-32 1.34381767e-38 -8.50286639e-31] energy per atom = -7.333458712557635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0