element(s): ['Ni'] 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: ['3.5048'] model name: MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.5048, 0, 0], [0, 3.5048, 0], [0, 0, 3.5048]] ========================================= Step Time Energy fmax BFGS: 0 17:10:21 -17.794798 0.1848 BFGS: 1 17:10:21 -17.796157 0.1585 BFGS: 2 17:10:21 -17.799997 0.0042 BFGS: 3 17:10:21 -17.800000 0.0001 BFGS: 4 17:10:21 -17.800000 0.0000 BFGS: 5 17:10:21 -17.800000 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.662361415859978e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 5.0000000e-01 1.7091342e-36]] cellpar = Cell([[3.521391758645016, -1.1684013218824035e-33, 1.658644747925788e-32], [5.811612675959762e-34, 3.521391758645016, -4.46971942734717e-20], [1.889424818525483e-32, -4.4697194273478147e-20, 3.521391758645016]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.66236142e-14 -8.66236142e-14 -8.66236142e-14 -1.96690711e-29 -2.07085903e-35 -7.00674125e-51] energy per atom = -4.450000000586385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0