element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 16:40:28 -13.933124 6.165760 BFGS: 1 16:40:28 -14.761598 4.905665 BFGS: 2 16:40:28 -15.411988 3.788901 BFGS: 3 16:40:28 -15.904748 2.801770 BFGS: 4 16:40:28 -16.258374 1.931774 BFGS: 5 16:40:28 -16.489566 1.167521 BFGS: 6 16:40:28 -16.613396 0.498626 BFGS: 7 16:40:28 -16.643998 0.056373 BFGS: 8 16:40:28 -16.644422 0.003242 BFGS: 9 16:40:28 -16.644423 0.000023 BFGS: 10 16:40:28 -16.644423 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.570235424084437e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.30359549e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.29330944e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.29330944e-35]] cellpar = Cell([[4.199018917777668, -1.0419566675496931e-32, -2.686090917718773e-32], [1.658611349562448e-32, 4.199018917777668, 3.696814862017517e-19], [2.1179838411246983e-33, 3.6968148620174735e-19, 4.199018917777668]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.57023542e-10 -5.57023542e-10 -5.57023542e-10 -7.13439415e-26 1.09230727e-34 3.54870257e-50] energy per atom = -4.161105853070845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0