element(s): ['Ni'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5048'] model name: SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.5048, 0, 0], [0, 3.5048, 0], [0, 0, 3.5048]] ========================================= Step Time Energy fmax BFGS: 0 15:24:41 -23.115802 0.186077 BFGS: 1 15:24:41 -23.117174 0.158089 BFGS: 2 15:24:41 -23.120835 0.006170 BFGS: 3 15:24:41 -23.120841 0.000214 BFGS: 4 15:24:41 -23.120841 0.000000 BFGS: 5 15:24:41 -23.120841 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3483485289208627e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.5208390695944236, 2.997254255487187e-34, -2.2692691398616624e-34], [-5.903280444939724e-34, 3.5208390695944236, -2.715120076782134e-21], [-4.1707545769910705e-33, -2.7151200767818388e-21, 3.5208390695944236]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.34834853e-12 -1.34834853e-12 -1.34834853e-12 -5.91221680e-28 3.62514115e-35 3.59309126e-51] energy per atom = -5.802909533795359 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0