element(s): ['Cr'] 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: ['2.8741'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.8741, 0, 0], [0, 2.8741, 0], [0, 0, 2.8741]] ========================================= Step Time Energy fmax BFGS: 0 16:53:10 -7.676149 0.044227 BFGS: 1 16:53:11 -7.676220 0.030109 BFGS: 2 16:53:11 -7.676281 0.000186 BFGS: 3 16:53:11 -7.676281 0.000001 BFGS: 4 16:53:11 -7.676281 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.763206240521712e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.876956327120656, 4.807379055685722e-33, 5.771618280506622e-34], [4.4571699487379175e-33, 2.876956327120656, -2.513421911734083e-22], [2.1807077144166735e-34, -2.513421911732299e-22, 2.876956327120656]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.76320624e-12 -1.76320624e-12 -1.76320624e-12 -1.62610593e-29 -3.10250638e-35 -3.50749582e-52] energy per atom = -3.8381404260684016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0