element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 15:51:30 -71.624447 0.312764 BFGS: 1 15:51:30 -71.629582 0.298099 BFGS: 2 15:51:30 -71.657556 0.127854 BFGS: 3 15:51:30 -71.661062 0.106517 BFGS: 4 15:51:30 -71.672521 0.004605 BFGS: 5 15:51:31 -71.672536 0.000423 BFGS: 6 15:51:31 -71.672536 0.000001 BFGS: 7 15:51:31 -71.672536 0.000000 BFGS: 8 15:51:31 -71.672536 0.000000 Minimization converged after 8 steps. Maximum force component: 7.604820997468104e-13 eV/Angstrom Maximum stress component: 4.7638567969749215e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.1016294 0.1016294 0.1016294] [0.3983706 0.8983706 0.6016294] [0.8983706 0.6016294 0.3983706] [0.6016294 0.3983706 0.8983706] [0.6016294 0.6016294 0.6016294] [0.8983706 0.3983706 0.1016294] [0.3983706 0.1016294 0.8983706] [0.1016294 0.8983706 0.3983706] [0.8983706 0.8983706 0.8983706] [0.6016294 0.1016294 0.3983706] [0.1016294 0.3983706 0.6016294] [0.3983706 0.6016294 0.1016294] [0.3983706 0.3983706 0.3983706] [0.1016294 0.6016294 0.8983706] [0.6016294 0.8983706 0.1016294] [0.8983706 0.1016294 0.6016294]] cellpar = Cell([[6.697667269116734, -2.7708297032401996e-38, 0.0], [-4.7873974129453525e-40, 6.697667269116734, 0.0], [0.0, 0.0, 6.697667269116734]]) forces = [[ 7.604821e-13 7.604821e-13 7.604821e-13] [-7.604821e-13 -7.604821e-13 7.604821e-13] [-7.604821e-13 7.604821e-13 -7.604821e-13] [ 7.604821e-13 -7.604821e-13 -7.604821e-13] [ 7.604821e-13 7.604821e-13 7.604821e-13] [-7.604821e-13 -7.604821e-13 7.604821e-13] [-7.604821e-13 7.604821e-13 -7.604821e-13] [ 7.604821e-13 -7.604821e-13 -7.604821e-13] [-7.604821e-13 -7.604821e-13 -7.604821e-13] [ 7.604821e-13 7.604821e-13 -7.604821e-13] [ 7.604821e-13 -7.604821e-13 7.604821e-13] [-7.604821e-13 7.604821e-13 7.604821e-13] [-7.604821e-13 -7.604821e-13 -7.604821e-13] [ 7.604821e-13 7.604821e-13 -7.604821e-13] [ 7.604821e-13 -7.604821e-13 7.604821e-13] [-7.604821e-13 7.604821e-13 7.604821e-13]] stress = [-4.76385680e-14 -4.76385680e-14 -4.76385680e-14 0.00000000e+00 0.00000000e+00 9.15908454e-35] energy per atom = -4.47953348997954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0