element(s): ['Ni'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.582', '1.5943455'] model name: MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.582, 0, 0], [-1.291, 2.2360775925714, 0], [0, 0, 4.1166]] ========================================= Step Time Energy fmax BFGS: 0 15:04:38 -8.785593 1.0961 BFGS: 1 15:04:38 -8.822211 0.8792 BFGS: 2 15:04:38 -8.875450 0.1911 BFGS: 3 15:04:38 -8.876064 0.1739 BFGS: 4 15:04:38 -8.877810 0.0089 BFGS: 5 15:04:38 -8.877816 0.0006 BFGS: 6 15:04:38 -8.877816 0.0000 BFGS: 7 15:04:38 -8.877816 0.0000 Minimization converged after 7 steps. Maximum force component: 2.299022443613412e-32 eV/Angstrom Maximum stress component: 4.865866270912698e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.486918127432288, 1.4246522064236053e-17, -2.9173353496113153e-38], [-1.243459063716144, 2.1537342754883864, 3.038050671312544e-37], [3.532150685617843e-37, -3.914345495779509e-36, 4.079842164368954]]) forces = [[ 2.29902244e-32 -1.32734123e-32 -2.05213796e-69] [-2.29902244e-32 1.32734123e-32 2.05213796e-69]] stress = [ 4.86586627e-10 4.86586627e-10 -4.59491495e-10 1.87035358e-33 8.00034981e-46 -1.99879301e-25] energy per atom = -4.438907903160579 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0