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 16:52:45 -3.168573 0.0225 BFGS: 1 16:52:45 -3.168595 0.0223 BFGS: 2 16:52:45 -3.169494 0.0007 BFGS: 3 16:52:45 -3.169495 0.0000 BFGS: 4 16:52:45 -3.169495 0.0000 BFGS: 5 16:52:45 -3.169495 0.0000 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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.79162306e-38 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[7.6832653763671255, 3.0183895647870632e-34, -3.0421882419225946e-35], [2.2068121786903725e-33, 7.6832653763671255, -1.136732016695284e-20], [4.22402951758371e-34, -1.1367320166953243e-20, 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 3.44094676e-31 1.95749233e-35 -1.52150259e-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