element(s): ['V'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0482'] model name: Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['V'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.0482, 0, 0], [0, 3.0482, 0], [0, 0, 3.0482]] ========================================= Step Time Energy fmax BFGS: 0 17:15:32 -10.570386 0.607318 BFGS: 1 17:15:32 -10.584165 0.450370 BFGS: 2 17:15:32 -10.599889 0.039277 BFGS: 3 17:15:32 -10.600000 0.002233 BFGS: 4 17:15:32 -10.600000 0.000010 BFGS: 5 17:15:32 -10.600000 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9402198558046355e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['V', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.999911971463502, -1.3942226689908216e-32, -7.849788982914392e-34], [-1.110690116461142e-32, 2.999911971463502, 1.813074073495156e-21], [-1.0544670045777232e-32, 1.8130740735018467e-21, 2.999911971463502]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.94021986e-10 -1.94021986e-10 -1.94021986e-10 1.41742794e-26 1.14135880e-34 1.92842781e-51] energy per atom = -5.300000098422113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0