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: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004 ==== 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 15:23:55 -16.766248 0.252480 BFGS: 1 15:23:55 -16.768782 0.215966 BFGS: 2 15:23:55 -16.775861 0.007325 BFGS: 3 15:23:55 -16.775869 0.000223 BFGS: 4 15:23:55 -16.775869 0.000000 BFGS: 5 15:23:55 -16.775869 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.33529731912772e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.09200459e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.5273293929225544, -5.249134339792852e-33, 7.455991072269556e-33], [-1.754850908390314e-33, 3.5273293929225544, 3.9838894561091664e-18], [2.0326142665064203e-33, 3.983889456109174e-18, 3.5273293929225544]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-7.33529732e-13 -7.33529732e-13 -7.33529732e-13 -2.52343113e-29 8.25557218e-35 -7.24847543e-52] energy per atom = -4.193967362055907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0