element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 14:18:48 -142.216951 1.9021 BFGS: 1 14:18:48 -142.627279 0.4850 BFGS: 2 14:18:48 -142.688478 0.2936 BFGS: 3 14:18:48 -142.699672 0.1349 BFGS: 4 14:18:48 -142.702787 0.0492 BFGS: 5 14:18:48 -142.703186 0.0160 BFGS: 6 14:18:48 -142.703214 0.0153 BFGS: 7 14:18:48 -142.703229 0.0144 BFGS: 8 14:18:48 -142.703277 0.0115 BFGS: 9 14:18:48 -142.703332 0.0136 BFGS: 10 14:18:48 -142.703372 0.0084 BFGS: 11 14:18:48 -142.703383 0.0022 BFGS: 12 14:18:48 -142.703383 0.0002 BFGS: 13 14:18:48 -142.703383 0.0000 BFGS: 14 14:18:48 -142.703383 0.0000 BFGS: 15 14:18:48 -142.703383 0.0000 BFGS: 16 14:18:48 -142.703383 0.0000 Minimization converged after 16 steps. Maximum force component: 9.102897242694783e-11 eV/Angstrom Maximum stress component: 1.487726912984637e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.26553385 0.26553385 0.26553385] [0.73446615 0.73446615 0.26553385] [0.73446615 0.26553385 0.73446615] [0.26553385 0.73446615 0.73446615] [0.26553385 0.26553385 0.73446615] [0.73446615 0.73446615 0.73446615] [0.26553385 0.73446615 0.26553385] [0.73446615 0.26553385 0.26553385] [0.5 0.15676847 0.15676847] [0.5 0.84323153 0.15676847] [0.5 0.15676847 0.84323153] [0.5 0.84323153 0.84323153] [0.15676847 0.5 0.15676847] [0.15676847 0.5 0.84323153] [0.84323153 0.5 0.15676847] [0.84323153 0.5 0.84323153] [0.15676847 0.15676847 0.5 ] [0.84323153 0.15676847 0.5 ] [0.15676847 0.84323153 0.5 ] [0.84323153 0.84323153 0.5 ]] cellpar = Cell([[5.217505883645239, 7.682680552033932e-33, -4.462675401491359e-32], [2.2593049636878994e-32, 5.217505883645239, -1.0534980272481785e-19], [-1.7631041695838347e-32, -1.0534980272483791e-19, 5.217505883645239]]) forces = [[-6.59980404e-12 -6.59980404e-12 -6.59980404e-12] [ 6.59980404e-12 6.59980404e-12 -6.59980404e-12] [ 6.59980404e-12 -6.59980404e-12 6.59980404e-12] [-6.59980404e-12 6.59980404e-12 6.59980404e-12] [-6.59980404e-12 -6.59980404e-12 6.59980404e-12] [ 6.59980404e-12 6.59980404e-12 6.59980404e-12] [-6.59980404e-12 6.59980404e-12 -6.59980404e-12] [ 6.59980404e-12 -6.59980404e-12 -6.59980404e-12] [-8.57476336e-32 -9.10289724e-11 -9.10289724e-11] [-4.28738168e-32 9.10289724e-11 -9.10289724e-11] [-1.07184542e-31 -9.10289724e-11 9.10289724e-11] [-1.07184542e-31 9.10289724e-11 9.10289724e-11] [-9.10289724e-11 1.75227316e-30 -9.10289724e-11] [-9.10289724e-11 -1.88089461e-30 9.10289724e-11] [ 9.10289724e-11 1.75227316e-30 -9.10289724e-11] [ 9.10289724e-11 -1.96664224e-30 9.10289724e-11] [-9.10289724e-11 -9.10289724e-11 1.85945770e-30] [ 9.10289724e-11 -9.10289724e-11 1.77371007e-30] [-9.10289724e-11 9.10289724e-11 -1.92376842e-30] [ 9.10289724e-11 9.10289724e-11 -1.79514697e-30]] stress = [-1.48772691e-11 -1.48772691e-11 -1.48772691e-11 7.11576590e-27 6.03716855e-34 -7.87593759e-50] energy per atom = -7.135169174343656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0