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_1959MedCutoff_Cs__MO_999639780744_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 16:17:22 -3.168573 0.022532 BFGS: 1 16:17:22 -3.168595 0.022271 BFGS: 2 16:17:22 -3.169494 0.000666 BFGS: 3 16:17:22 -3.169495 0.000019 BFGS: 4 16:17:22 -3.169495 0.000000 BFGS: 5 16:17:22 -3.169495 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.100547478378182e-15 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([[7.6832653763671255, 1.3469398385450142e-34, -3.118247459215568e-34], [4.688519719313459e-34, 7.6832653763671255, 5.507670329276735e-23], [-8.118033512108373e-34, 5.507670329330159e-23, 7.6832653763671255]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.10054748e-15 -3.10054748e-15 -3.10054748e-15 -4.85084666e-31 1.95749233e-35 1.60750644e-51] energy per atom = -0.7923737098123192 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0