element(s): ['Ag', 'Pt'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0768'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Pt'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[4.0768, 0, 0], [0, 4.0768, 0], [0, 0, 4.0768]] ========================================= Step Time Energy fmax BFGS: 0 09:18:47 -14.602591 0.062550 BFGS: 1 09:18:47 -14.602746 0.052997 BFGS: 2 09:18:47 -14.603138 0.000468 BFGS: 3 09:18:47 -14.603138 0.000003 BFGS: 4 09:18:47 -14.603138 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3189526393237113e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Pt'] basis = [[0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] [0. 0. 0. ]] cellpar = Cell([[4.070880739486006, 7.5714661570479435e-34, 4.860297804800847e-34], [2.523864056926116e-34, 4.070880739486006, 1.2126805049080535e-21], [-5.276151036876018e-34, 1.212680504908558e-21, 4.070880739486006]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.31895264e-11 1.31895264e-11 1.31895264e-11 -3.15205681e-29 7.85660568e-61 -3.19344120e-61] energy per atom = -3.6507844386664203 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0