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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_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 15:53:13 -70.134156 0.189242 BFGS: 1 15:53:13 -70.141271 0.122812 BFGS: 2 15:53:13 -70.146695 0.050617 BFGS: 3 15:53:13 -70.146816 0.049712 BFGS: 4 15:53:13 -70.148438 0.018948 BFGS: 5 15:53:13 -70.148686 0.010080 BFGS: 6 15:53:13 -70.148724 0.001200 BFGS: 7 15:53:13 -70.148725 0.000060 BFGS: 8 15:53:13 -70.148725 0.000002 BFGS: 9 15:53:13 -70.148725 0.000000 BFGS: 10 15:53:13 -70.148725 0.000000 Minimization converged after 10 steps. Maximum force component: 2.7149501552441407e-10 eV/Angstrom Maximum stress component: 1.7909097763526745e-12 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 = [[0.10077817 0.10077817 0.10077817] [0.39922183 0.89922183 0.60077817] [0.89922183 0.60077817 0.39922183] [0.60077817 0.39922183 0.89922183] [0.60077817 0.60077817 0.60077817] [0.89922183 0.39922183 0.10077817] [0.39922183 0.10077817 0.89922183] [0.10077817 0.89922183 0.39922183] [0.89922183 0.89922183 0.89922183] [0.60077817 0.10077817 0.39922183] [0.10077817 0.39922183 0.60077817] [0.39922183 0.60077817 0.10077817] [0.39922183 0.39922183 0.39922183] [0.10077817 0.60077817 0.89922183] [0.60077817 0.89922183 0.10077817] [0.89922183 0.10077817 0.60077817]] cellpar = Cell([[6.644395004023519, 3.1273898243529276e-37, 0.0], [8.69486440112955e-39, 6.644395004023519, 0.0], [0.0, 0.0, 6.644395004023519]]) forces = [[ 2.71495016e-10 2.71495016e-10 2.71495016e-10] [-2.71495016e-10 -2.71495016e-10 2.71495016e-10] [-2.71495016e-10 2.71495016e-10 -2.71495016e-10] [ 2.71495016e-10 -2.71495016e-10 -2.71495016e-10] [ 2.71495016e-10 2.71495016e-10 2.71495016e-10] [-2.71495016e-10 -2.71495016e-10 2.71495016e-10] [-2.71495016e-10 2.71495016e-10 -2.71495016e-10] [ 2.71495016e-10 -2.71495016e-10 -2.71495016e-10] [-2.71495016e-10 -2.71495016e-10 -2.71495016e-10] [ 2.71495016e-10 2.71495016e-10 -2.71495016e-10] [ 2.71495016e-10 -2.71495016e-10 2.71495016e-10] [-2.71495016e-10 2.71495016e-10 2.71495016e-10] [-2.71495016e-10 -2.71495016e-10 -2.71495016e-10] [ 2.71495016e-10 2.71495016e-10 -2.71495016e-10] [ 2.71495016e-10 -2.71495016e-10 2.71495016e-10] [-2.71495016e-10 2.71495016e-10 2.71495016e-10]] stress = [ 1.79090978e-12 1.79090978e-12 1.79090978e-12 0.00000000e+00 0.00000000e+00 -1.86130830e-34] energy per atom = -4.3842952851636925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0