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 17:33:30 -142.216951 1.902121 BFGS: 1 17:33:30 -142.627279 0.485010 BFGS: 2 17:33:31 -142.688478 0.293576 BFGS: 3 17:33:31 -142.699672 0.134902 BFGS: 4 17:33:31 -142.702787 0.049213 BFGS: 5 17:33:31 -142.703186 0.016046 BFGS: 6 17:33:31 -142.703214 0.015283 BFGS: 7 17:33:31 -142.703229 0.014374 BFGS: 8 17:33:31 -142.703277 0.011455 BFGS: 9 17:33:32 -142.703332 0.013620 BFGS: 10 17:33:32 -142.703372 0.008381 BFGS: 11 17:33:32 -142.703383 0.002193 BFGS: 12 17:33:33 -142.703383 0.000153 BFGS: 13 17:33:33 -142.703383 0.000013 BFGS: 14 17:33:33 -142.703383 0.000001 BFGS: 15 17:33:34 -142.703383 0.000000 BFGS: 16 17:33:34 -142.703383 0.000000 Minimization converged after 16 steps. Maximum force component: 9.103822656353737e-11 eV/Angstrom Maximum stress component: 1.4875658897272963e-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([[5.217505883645241, 1.3968847754953366e-32, 2.563717889086988e-32], [4.76914091911544e-33, 5.217505883645241, -5.239634124192508e-20], [-2.563724018454262e-32, -5.239634124189332e-20, 5.217505883645241]]) forces = [[-6.60465946e-12 -6.60465946e-12 -6.60465946e-12] [ 6.60465946e-12 6.60465946e-12 -6.60465946e-12] [ 6.60465946e-12 -6.60465946e-12 6.60465946e-12] [-6.60465946e-12 6.60465946e-12 6.60465946e-12] [-6.60465946e-12 -6.60465946e-12 6.60465946e-12] [ 6.60465946e-12 6.60465946e-12 6.60465946e-12] [-6.60465946e-12 6.60465946e-12 -6.60465946e-12] [ 6.60465946e-12 -6.60465946e-12 -6.60465946e-12] [-6.43107252e-32 -9.10382266e-11 -9.10382266e-11] [ 8.57476336e-32 9.10382266e-11 -9.10382266e-11] [-4.28738168e-32 -9.10382266e-11 9.10382266e-11] [ 2.14369084e-32 9.10382266e-11 9.10382266e-11] [-9.10382266e-11 8.28495702e-31 -9.10382266e-11] [-9.10382266e-11 -8.28495702e-31 9.10382266e-11] [ 9.10382266e-11 9.57117153e-31 -9.10382266e-11] [ 9.10382266e-11 -9.14243336e-31 9.10382266e-11] [-9.10382266e-11 -9.10382266e-11 8.28495702e-31] [ 9.10382266e-11 -9.10382266e-11 9.99990970e-31] [-9.10382266e-11 9.10382266e-11 -8.71369519e-31] [ 9.10382266e-11 9.10382266e-11 -9.14243336e-31]] stress = [-1.48756589e-11 -1.48756589e-11 -1.48756589e-11 1.07360491e-32 4.78631637e-59 -2.35832533e-60] energy per atom = -7.135169174343664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0