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: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004 ==== 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 16:08:39 -8.327346 0.251562 BFGS: 1 16:08:39 -8.329668 0.179489 BFGS: 2 16:08:39 -8.332141 0.006155 BFGS: 3 16:08:39 -8.332144 0.000158 BFGS: 4 16:08:39 -8.332144 0.000000 BFGS: 5 16:08:39 -8.332144 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.138418516017617e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8023172136656496, -4.4001251223605696e-33, -1.234498192240923e-32], [7.334192318603474e-33, 2.8023172136656496, 2.5720728024609094e-19], [2.836031053064228e-33, 2.5720728024608367e-19, 2.8023172136656496]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.13841852e-13 -3.13841852e-13 -3.13841852e-13 -9.55897786e-29 6.53995302e-35 2.55671479e-50] energy per atom = -4.166071872750855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0