element(s): ['Si'] 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: ['5.4673'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 15:27:56 -37.150279 0.301588 BFGS: 1 15:27:57 -37.154037 0.279949 BFGS: 2 15:27:57 -37.177439 0.033482 BFGS: 3 15:27:57 -37.177787 0.000639 BFGS: 4 15:27:57 -37.177787 0.000001 BFGS: 5 15:27:57 -37.177787 0.000000 Minimization converged after 5 steps. Maximum force component: 1.5882542722167594e-31 eV/Angstrom Maximum stress component: 3.1994890056024926e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.92652913e-34 4.91058104e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.56783445e-35] [5.00000000e-01 1.86115180e-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([[5.4254524132799995, -1.4449788499899267e-33, 3.674215733207694e-35], [-8.046098418741251e-34, 5.4254524132799995, 2.0055425810974478e-20], [2.8247423291367224e-34, 2.005542581097459e-20, 5.4254524132799995]]) forces = [[-3.90097541e-32 8.63787411e-32 1.11456440e-32] [-2.78641100e-32 -3.34369320e-32 4.45825761e-32] [-1.00310796e-31 -1.11456440e-32 5.01553981e-32] [ 3.34369320e-32 -1.58825427e-31 -2.78641100e-32] [-1.11456440e-32 1.00310796e-31 6.40874531e-32] [ 1.50466194e-31 1.50466194e-31 5.57282201e-32] [ 5.57282201e-33 -5.57282201e-32 -2.22912880e-32] [ 6.13010421e-32 -2.22912880e-32 -5.57282201e-33]] stress = [ 3.19948901e-12 3.19948901e-12 3.19948901e-12 4.16406584e-29 -1.39581316e-34 -1.16679675e-51] energy per atom = -4.647223337947557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0