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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 14:46:37 -8.785896 0.960644 BFGS: 1 14:46:37 -8.812293 0.826076 BFGS: 2 14:46:37 -8.864636 0.143284 BFGS: 3 14:46:37 -8.865899 0.171062 BFGS: 4 14:46:37 -8.866333 0.151007 BFGS: 5 14:46:37 -8.867875 0.001998 BFGS: 6 14:46:37 -8.867876 0.000092 BFGS: 7 14:46:37 -8.867876 0.000000 BFGS: 8 14:46:37 -8.867876 0.000000 Minimization converged after 8 steps. Maximum force component: 2.5503318550330715e-33 eV/Angstrom Maximum stress component: 4.3307499675782963e-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([[2.4828900148330346, 6.988610539325997e-18, -5.215267364524913e-37], [-1.2414450074165173, 2.150245827648128, -6.11396504211271e-38], [-3.607782871056579e-38, -7.555163766726816e-36, 4.11681067779535]]) forces = [[-2.55033186e-33 -7.17843963e-51 5.35692778e-70] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.40690827e-10 1.40690827e-10 4.33074997e-10 -2.59480132e-45 -9.18566522e-46 -2.91311171e-26] energy per atom = -4.433937803245204 =============================================== 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 "Hexagonal Close Packed" 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.