element(s): ['Ni'] 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: ['2.7844'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.7844, 0, 0], [0, 2.7844, 0], [0, 0, 2.7844]] ========================================= Step Time Energy fmax BFGS: 0 16:19:27 -8.810886 0.127402 BFGS: 1 16:19:27 -8.811497 0.096151 BFGS: 2 16:19:27 -8.812294 0.001683 BFGS: 3 16:19:27 -8.812294 0.000022 BFGS: 4 16:19:27 -8.812294 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.3917010606469244e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.7742025760980598, 7.40624671610179e-33, 1.2137900466843272e-39], [4.218313516323064e-33, 2.7742025760980598, 2.978006693293629e-20], [-2.987357989933262e-37, 2.9780066932936284e-20, 2.7742025760980598]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.39170106e-10 4.39170106e-10 4.39170106e-10 -3.69930640e-30 1.33463611e-34 -2.68197797e-55] energy per atom = -4.4061471112195685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0