element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3792'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[4.3792, 0, 0], [0, 4.3792, 0], [0, 0, 4.3792]] ========================================= Step Time Energy fmax BFGS: 0 09:35:02 -51.450284 0.1805 BFGS: 1 09:35:02 -51.451632 0.1677 BFGS: 2 09:35:02 -51.459997 0.0034 BFGS: 3 09:35:02 -51.460000 0.0001 BFGS: 4 09:35:02 -51.460000 0.0000 BFGS: 5 09:35:02 -51.460000 0.0000 Minimization converged after 5 steps. Maximum force component: 1.1105707726476079e-30 eV/Angstrom Maximum stress component: 1.3913656056095391e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[1.28396445e-34 1.28395330e-34 1.28395330e-34] [1.28395887e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.27695883e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.28731255e-34] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.359687349293425, 3.534394738854694e-33, 5.399769550467315e-33], [-1.6492420929443707e-33, 4.359687349293425, 1.9772170112391364e-20], [6.230763197328189e-34, 1.9772170112391012e-20, 4.359687349293425]]) forces = [[ 3.58248636e-32 1.06500235e-31 -3.58248636e-32] [-2.71046377e-65 7.16497273e-32 3.24947750e-52] [ 1.07474591e-31 -1.79124318e-32 -3.58248636e-32] [ 1.25387023e-31 1.07474591e-31 3.52651001e-32] [ 7.16497273e-32 1.11057077e-30 1.43299455e-31] [ 5.46329170e-31 -1.04364274e-30 -8.15015648e-31] [ 4.29898364e-31 7.52322136e-31 1.97036750e-31] [ 3.58248636e-31 -9.13534023e-31 2.86598909e-31]] stress = [-1.39136561e-14 -1.39136561e-14 -1.39136561e-14 2.96439054e-30 -2.89469742e-64 2.82773830e-64] energy per atom = -6.4324999999953345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0