element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:30:22 -10.297589 1.300760 BFGS: 1 16:30:22 -10.319394 0.858623 BFGS: 2 16:30:22 -10.331919 0.066304 BFGS: 3 16:30:22 -10.332000 0.003024 BFGS: 4 16:30:22 -10.332000 0.000011 BFGS: 5 16:30:22 -10.332000 0.000000 Minimization converged after 5 steps. Maximum force component: 1.9612311774608307e-09 eV/Angstrom Maximum stress component: 5.318333941091404e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.09536827 0. 0.15665301] [0.90463173 0. 0.84334699] [0.59536827 0.5 0.15665301] [0.40463173 0.5 0.84334699]] cellpar = Cell([[6.133174216937414, 0.0, 0.0005388517416891953], [0.0, 3.7676, 0.0], [-3.9179937875484683, 0.0, 3.849327094698776]]) forces = [[ 9.38412681e-11 0.00000000e+00 -1.96123118e-09] [-9.38412681e-11 0.00000000e+00 1.96123118e-09] [ 9.38412681e-11 0.00000000e+00 -1.96123118e-09] [-9.38412681e-11 0.00000000e+00 1.96123118e-09]] stress = [ 1.21760352e-13 3.67194727e-80 5.31833394e-11 0.00000000e+00 -2.54472398e-12 0.00000000e+00] energy per atom = -2.582999999999995 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:30:25 4.053072 15.860903 BFGS: 1 16:30:25 2.089615 10.977535 BFGS: 2 16:30:25 -0.276324 8.029076 BFGS: 3 16:30:25 -1.743743 6.463685 BFGS: 4 16:30:25 -2.661061 6.511215 BFGS: 5 16:30:25 -3.403220 6.313818 BFGS: 6 16:30:25 -4.037961 5.414227 BFGS: 7 16:30:25 -4.586802 3.910519 BFGS: 8 16:30:25 -4.934294 2.972774 BFGS: 9 16:30:25 -5.104697 2.637796 BFGS: 10 16:30:25 -5.277471 3.023337 BFGS: 11 16:30:25 -5.313781 8.919917 BFGS: 12 16:30:25 -5.498522 9.325033 BFGS: 13 16:30:25 -5.692670 9.558494 BFGS: 14 16:30:25 -5.892204 9.512316 BFGS: 15 16:30:25 -6.091029 9.031980 BFGS: 16 16:30:25 -6.278850 8.025741 BFGS: 17 16:30:25 -6.443798 6.549214 BFGS: 18 16:30:25 -6.577904 4.680247 BFGS: 19 16:30:25 -6.677792 2.516939 BFGS: 20 16:30:25 -6.745929 1.285959 BFGS: 21 16:30:25 -6.435506 11.720830 BFGS: 22 16:30:25 -6.776421 6.837236 BFGS: 23 16:30:25 -6.795536 2.920981 BFGS: 24 16:30:25 -6.832711 0.771773 BFGS: 25 16:30:25 -6.871302 1.084835 BFGS: 26 16:30:25 -6.876403 0.110143 BFGS: 27 16:30:25 -6.876442 0.035193 BFGS: 28 16:30:26 -6.876443 0.007259 BFGS: 29 16:30:26 -6.876443 0.000501 BFGS: 30 16:30:26 -6.876443 0.000020 BFGS: 31 16:30:26 -6.876443 0.000001 BFGS: 32 16:30:26 -6.876443 0.000000 BFGS: 33 16:30:26 -6.876443 0.000000 Minimization converged after 33 steps. Maximum force component: 8.980550122994487e-10 eV/Angstrom Maximum stress component: 2.2227057765656923e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.2745011 0. 0.19494917] [0.7254989 0. 0.80505083] [0.7745011 0.5 0.19494917] [0.2254989 0.5 0.80505083]] cellpar = Cell([[5.420556420674372, 6.603602140160947e-19, -0.29171785231398584], [3.749232269740701e-18, 4.530836754025507, 4.656617562180053e-18], [-4.396207986988893, 2.346581751570495e-18, 2.7302642424512795]]) forces = [[-8.98055012e-10 2.19527529e-28 3.32927852e-10] [ 8.98055012e-10 -2.19527529e-28 -3.32927852e-10] [-8.98055012e-10 2.19527529e-28 3.32927852e-10] [ 8.98055012e-10 -2.19527529e-28 -3.32927852e-10]] stress = [ 2.22270578e-11 -2.19036430e-32 2.21216089e-12 7.49589835e-30 -8.65928914e-12 -1.96860513e-29] energy per atom = -1.7191106884014618 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1