element(s): ['C'] 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: ['4.4773', '0.15607601'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 16:34:14 -109.467537 1.740543 BFGS: 1 16:34:15 -109.844668 0.476172 BFGS: 2 16:34:15 -109.858599 0.449258 BFGS: 3 16:34:15 -109.881441 0.373375 BFGS: 4 16:34:15 -109.911278 0.301262 BFGS: 5 16:34:15 -109.938283 0.259227 BFGS: 6 16:34:16 -109.949301 0.103234 BFGS: 7 16:34:16 -109.950849 0.012516 BFGS: 8 16:34:16 -109.950904 0.001252 BFGS: 9 16:34:16 -109.950905 0.000076 BFGS: 10 16:34:17 -109.950905 0.000002 BFGS: 11 16:34:17 -109.950905 0.000000 BFGS: 12 16:34:17 -109.950905 0.000000 Minimization converged after 12 steps. Maximum force component: 1.8885157874315761e-10 eV/Angstrom Maximum stress component: 3.382525366284134e-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'] basis = [[0.15256373 0.15256373 0.15256373] [0.34743627 0.84743627 0.65256373] [0.84743627 0.65256373 0.34743627] [0.65256373 0.34743627 0.84743627] [0.65256373 0.65256373 0.65256373] [0.84743627 0.34743627 0.15256373] [0.34743627 0.15256373 0.84743627] [0.15256373 0.84743627 0.34743627] [0.84743627 0.84743627 0.84743627] [0.65256373 0.15256373 0.34743627] [0.15256373 0.34743627 0.65256373] [0.34743627 0.65256373 0.15256373] [0.34743627 0.34743627 0.34743627] [0.15256373 0.65256373 0.84743627] [0.65256373 0.84743627 0.15256373] [0.84743627 0.15256373 0.65256373]] cellpar = Cell([[4.434719464971675, -8.818032530960937e-37, 0.0], [-1.8069942588997441e-37, 4.434719464971675, 0.0], [0.0, 0.0, 4.434719464971675]]) forces = [[-1.88851579e-10 -1.88851579e-10 -1.88851579e-10] [ 1.88851579e-10 1.88851579e-10 -1.88851579e-10] [ 1.88851579e-10 -1.88851579e-10 1.88851579e-10] [-1.88851579e-10 1.88851579e-10 1.88851579e-10] [-1.88851579e-10 -1.88851579e-10 -1.88851579e-10] [ 1.88851579e-10 1.88851579e-10 -1.88851579e-10] [ 1.88851579e-10 -1.88851579e-10 1.88851579e-10] [-1.88851579e-10 1.88851579e-10 1.88851579e-10] [ 1.88851579e-10 1.88851579e-10 1.88851579e-10] [-1.88851579e-10 -1.88851579e-10 1.88851579e-10] [-1.88851579e-10 1.88851579e-10 -1.88851579e-10] [ 1.88851579e-10 -1.88851579e-10 -1.88851579e-10] [ 1.88851579e-10 1.88851579e-10 1.88851579e-10] [-1.88851579e-10 -1.88851579e-10 1.88851579e-10] [-1.88851579e-10 1.88851579e-10 -1.88851579e-10] [ 1.88851579e-10 -1.88851579e-10 -1.88851579e-10]] stress = [3.38252537e-11 3.38252537e-11 3.38252537e-11 0.00000000e+00 0.00000000e+00 1.55467195e-64] energy per atom = -6.871931563488033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0