element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.058'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 15:28:25 -35.474806 10.456387 BFGS: 1 15:28:26 -36.968979 9.475398 BFGS: 2 15:28:26 -38.319038 8.523887 BFGS: 3 15:28:26 -39.522345 7.493710 BFGS: 4 15:28:26 -40.554148 6.202619 BFGS: 5 15:28:26 -41.359999 4.452549 BFGS: 6 15:28:26 -41.862357 2.161018 BFGS: 7 15:28:26 -41.993668 0.329144 BFGS: 8 15:28:26 -41.996695 0.005456 BFGS: 9 15:28:26 -41.996696 0.000005 BFGS: 10 15:28:26 -41.996696 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.6000403237833545e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.26342492e-51] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [4.04295974e-50 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.230983058316599, -6.249478938131663e-33, -4.436437228244569e-35], [3.323546221426202e-34, 4.230983058316599, 6.3372724181822024e-18], [-2.589012218137726e-33, 6.337272418182206e-18, 4.230983058316599]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 3.60004032e-12 3.60004032e-12 3.60004032e-12 -4.50991265e-28 9.18071749e-34 -1.31359074e-49] energy per atom = -5.249586989786112 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0