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: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 ==== 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 15:55:37 -8.698412 1.003195 BFGS: 1 15:55:37 -8.725519 0.866632 BFGS: 2 15:55:37 -8.780377 0.182020 BFGS: 3 15:55:37 -8.782407 0.128414 BFGS: 4 15:55:37 -8.782668 0.117357 BFGS: 5 15:55:37 -8.783373 0.084773 BFGS: 6 15:55:37 -8.784235 0.075926 BFGS: 7 15:55:37 -8.784735 0.052148 BFGS: 8 15:55:37 -8.784893 0.012037 BFGS: 9 15:55:37 -8.784903 0.000188 BFGS: 10 15:55:37 -8.784903 0.000003 BFGS: 11 15:55:37 -8.784903 0.000000 Minimization converged after 11 steps. Maximum force component: 4.8377809140266964e-32 eV/Angstrom Maximum stress component: 4.464942181991479e-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([[2.47886789232045, 2.1207234834744326e-17, -1.3113171603082805e-36], [-1.239433946160225, 2.146762567375098, -1.8902450144976797e-35], [-2.2400976620797115e-36, -4.4743170014852705e-35, 4.177623827885884]]) forces = [[-4.83778091e-32 3.08710402e-32 -2.55659236e-67] [ 1.27310024e-32 -4.41014860e-33 3.34440371e-68]] stress = [-4.46494218e-10 -4.46494218e-10 3.01167668e-12 -1.83250788e-33 -3.16977289e-46 2.54572294e-26] energy per atom = -4.392451627571892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0