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_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 -70.123194 0.188933 BFGS: 1 15:53:13 -70.130283 0.122618 BFGS: 2 15:53:13 -70.135680 0.050056 BFGS: 3 15:53:13 -70.135798 0.049170 BFGS: 4 15:53:13 -70.137372 0.019227 BFGS: 5 15:53:13 -70.137625 0.010312 BFGS: 6 15:53:13 -70.137665 0.001283 BFGS: 7 15:53:13 -70.137665 0.000065 BFGS: 8 15:53:13 -70.137665 0.000003 BFGS: 9 15:53:13 -70.137665 0.000000 BFGS: 10 15:53:13 -70.137665 0.000000 Minimization converged after 10 steps. Maximum force component: 3.3373611018113174e-10 eV/Angstrom Maximum stress component: 1.8337837767893117e-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 = [[0.10077829 0.10077829 0.10077829] [0.39922171 0.89922171 0.60077829] [0.89922171 0.60077829 0.39922171] [0.60077829 0.39922171 0.89922171] [0.60077829 0.60077829 0.60077829] [0.89922171 0.39922171 0.10077829] [0.39922171 0.10077829 0.89922171] [0.10077829 0.89922171 0.39922171] [0.89922171 0.89922171 0.89922171] [0.60077829 0.10077829 0.39922171] [0.10077829 0.39922171 0.60077829] [0.39922171 0.60077829 0.10077829] [0.39922171 0.39922171 0.39922171] [0.10077829 0.60077829 0.89922171] [0.60077829 0.89922171 0.10077829] [0.89922171 0.10077829 0.60077829]] cellpar = Cell([[6.644528549120945, -1.4170980337600885e-38, 0.0], [1.220251431109023e-37, 6.644528549120945, 0.0], [0.0, 0.0, 6.644528549120945]]) forces = [[ 3.3373611e-10 3.3373611e-10 3.3373611e-10] [-3.3373611e-10 -3.3373611e-10 3.3373611e-10] [-3.3373611e-10 3.3373611e-10 -3.3373611e-10] [ 3.3373611e-10 -3.3373611e-10 -3.3373611e-10] [ 3.3373611e-10 3.3373611e-10 3.3373611e-10] [-3.3373611e-10 -3.3373611e-10 3.3373611e-10] [-3.3373611e-10 3.3373611e-10 -3.3373611e-10] [ 3.3373611e-10 -3.3373611e-10 -3.3373611e-10] [-3.3373611e-10 -3.3373611e-10 -3.3373611e-10] [ 3.3373611e-10 3.3373611e-10 -3.3373611e-10] [ 3.3373611e-10 -3.3373611e-10 3.3373611e-10] [-3.3373611e-10 3.3373611e-10 3.3373611e-10] [-3.3373611e-10 -3.3373611e-10 -3.3373611e-10] [ 3.3373611e-10 3.3373611e-10 -3.3373611e-10] [ 3.3373611e-10 -3.3373611e-10 3.3373611e-10] [-3.3373611e-10 3.3373611e-10 3.3373611e-10]] stress = [ 1.83378378e-12 1.83378378e-12 1.83378378e-12 0.00000000e+00 0.00000000e+00 -1.86123348e-34] energy per atom = -4.383604076596069 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0