element(s): ['Cs'] 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: ['6.1325'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cs__MO_999639780744_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[6.1325, 0, 0], [0, 6.1325, 0], [0, 0, 6.1325]] ========================================= Step Time Energy fmax BFGS: 0 17:47:46 -1.583713 0.0180 BFGS: 1 17:47:46 -1.583726 0.0176 BFGS: 2 17:47:46 -1.584004 0.0004 BFGS: 3 17:47:46 -1.584005 0.0000 BFGS: 4 17:47:46 -1.584005 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.079321011350835e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[6.099598572420944, 4.0900034436788813e-35, 2.5018135163196918e-34], [-8.42581877063313e-34, 6.099598572420944, 9.96717411519571e-21], [5.2862333512028355e-34, 9.967174115194952e-21, 6.099598572420944]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.07932101e-11 4.07932101e-11 4.07932101e-11 -6.40868370e-27 -4.31376747e-36 -1.26551080e-52] energy per atom = -0.7920022999695544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0