element(s): ['C'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5727'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 16:25:16 -58.958563 0.074907 BFGS: 1 16:25:16 -58.958793 0.068667 BFGS: 2 16:25:16 -58.960000 0.000487 BFGS: 3 16:25:16 -58.960000 0.000003 BFGS: 4 16:25:16 -58.960000 0.000000 Minimization converged after 4 steps. Maximum force component: 1.2603778587144873e-30 eV/Angstrom Maximum stress component: 2.4984067648103108e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.08148794e-33 0.00000000e+00 0.00000000e+00] [6.41976648e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.35423935e-34] [5.00000000e-01 2.31113987e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.566999998021485, 1.727784264634548e-33, 8.462338585360265e-35], [8.93450515325003e-34, 3.566999998021485, 7.866299545829964e-22], [1.0600584404501598e-33, 7.866299545816375e-22, 3.566999998021485]]) forces = [[ 3.51733356e-31 5.86222260e-32 -6.37516708e-31] [-1.75866678e-31 1.88690290e-31 -2.05177791e-31] [ 3.52649328e-31 7.07437863e-31 2.19833347e-31] [ 2.83951407e-31 -3.51733356e-31 1.75866678e-31] [-8.79333390e-32 7.91400051e-31 5.86222260e-31] [ 3.81044469e-31 9.96577842e-31 1.26037786e-30] [-5.27600034e-31 -5.86222260e-31 5.67902814e-31] [ 2.93111130e-31 8.79333390e-32 7.62088938e-31]] stress = [ 2.49840676e-11 2.49840676e-11 2.49840676e-11 -2.15482481e-27 6.60007012e-60 1.24618032e-60] energy per atom = -7.369999999995965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0