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_MEAM_Wagner_2007_SiC__SM_264944083668_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 -37.020798 0.238397 BFGS: 1 15:27:57 -37.023158 0.223578 BFGS: 2 15:27:57 -37.039999 0.001344 BFGS: 3 15:27:57 -37.040000 0.000042 BFGS: 4 15:27:57 -37.040000 0.000000 Minimization converged after 4 steps. Maximum force component: 2.342978518411814e-31 eV/Angstrom Maximum stress component: 3.663315485642742e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.66915583e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.15061919e-32 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([[5.431000000341182, -3.7843378643199997e-34, 2.2732881570588005e-36], [3.782904558395931e-34, 5.431000000341182, -2.1224546014508336e-20], [-4.9716903514313e-34, -2.1224546014508336e-20, 5.431000000341182]]) forces = [[-1.11570406e-32 -8.92563245e-32 -1.17148926e-31] [-5.57852028e-32 -4.18389021e-32 1.11570406e-32] [ 4.18389021e-32 1.15056981e-31 -7.74019689e-32] [-1.22727446e-31 1.67355608e-31 1.11570406e-32] [ 2.00826730e-31 -4.46281623e-32 -5.02066825e-32] [-1.84091169e-31 1.11570406e-32 8.92563245e-32] [ 8.36778042e-32 2.06405250e-31 -5.29959427e-32] [-1.78512649e-31 -2.34297852e-31 -7.80992839e-32]] stress = [ 3.66331549e-10 3.66331549e-10 3.66331549e-10 8.13998240e-26 -4.17888918e-34 -9.28302929e-50] energy per atom = -4.629999999935997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0