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_LenoskySadighAlonso_2000_Si__SM_622320990752_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 15:30:44 -8.203077 20.258403 BFGS: 1 15:30:44 -11.167887 19.211307 BFGS: 2 15:30:44 -13.948646 17.807843 BFGS: 3 15:30:44 -15.589628 3.505623 BFGS: 4 15:30:44 -15.634459 0.320554 BFGS: 5 15:30:44 -15.634680 0.104123 BFGS: 6 15:30:44 -15.634706 0.001788 BFGS: 7 15:30:44 -15.634706 0.000010 BFGS: 8 15:30:44 -15.634706 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.519109716548762e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.005597495308422, -7.28295720307858e-34, 1.024418649495403e-32], [-9.379347965844984e-33, 4.005597495308422, 1.2823500018951005e-17], [-9.650510883062535e-33, 1.282350001895104e-17, 4.005597495308422]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.51910972e-11 6.51910972e-11 6.51910972e-11 -2.98605399e-28 -5.76165314e-34 -2.11066626e-51] energy per atom = -3.9086766063791485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0