element(s): ['Cs'] 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: ['7.7355'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cs__MO_187111446479_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[7.7355, 0, 0], [0, 7.7355, 0], [0, 0, 7.7355]] ========================================= Step Time Energy fmax BFGS: 0 15:16:30 -3.230247 0.036989 BFGS: 1 15:16:30 -3.230305 0.036582 BFGS: 2 15:16:30 -3.232956 0.000797 BFGS: 3 15:16:30 -3.232957 0.000059 BFGS: 4 15:16:31 -3.232957 0.000000 BFGS: 5 15:16:31 -3.232957 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.60701000250342e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[7.644336521120486, 2.5280797112310108e-33, 8.995845056369149e-35], [6.801497235085525e-34, 7.644336521120486, 2.0429313542878613e-17], [-1.5661989280145322e-34, 2.0429313542878613e-17, 7.644336521120486]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.60701000e-14 -3.60701000e-14 -3.60701000e-14 -1.21741990e-31 1.73029516e-35 -4.38429293e-53] energy per atom = -0.8082391729825307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0