element(s): ['Ag'] AFLOW prototype label: A_hP4_194_ac 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: ['2.9312', '3.2802265'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.9312, 0, 0], [-1.4656, 2.5384936635729, 0], [0, 0, 9.615]] ========================================= Step Time Energy fmax BFGS: 0 15:47:30 -11.360123 0.442741 BFGS: 1 15:47:30 -11.367735 0.398349 BFGS: 2 15:47:30 -11.396900 0.020798 BFGS: 3 15:47:30 -11.396910 0.021455 BFGS: 4 15:47:30 -11.396997 0.016841 BFGS: 5 15:47:30 -11.397023 0.007419 BFGS: 6 15:47:30 -11.397029 0.001158 BFGS: 7 15:47:30 -11.397030 0.000113 BFGS: 8 15:47:30 -11.397030 0.000006 BFGS: 9 15:47:30 -11.397030 0.000000 BFGS: 10 15:47:30 -11.397030 0.000000 Minimization converged after 10 steps. Maximum force component: 7.413383966575027e-33 eV/Angstrom Maximum stress component: 1.6810588541606021e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.00444478e-52 4.00888956e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.886936771056998, -1.293524666744457e-19, -1.3332760136175608e-38], [-1.443468385528499, 2.50016058285478, -2.9075157312934515e-38], [-1.333306654607636e-37, -5.762060131813928e-36, 9.509422082801825]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.44803038e-33 -3.85210731e-33 3.45261881e-71] [ 7.41338397e-33 2.56807154e-33 -7.09496544e-71]] stress = [ 1.68105885e-10 1.68105885e-10 1.32941783e-10 -2.16016632e-35 -3.74151781e-35 -6.03145967e-26] energy per atom = -2.849257394452696 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "alpha-La" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.