element(s): ['Si'] 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: ['3.868'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 16:41:10 -20.104527 1.006307 BFGS: 1 16:41:10 -20.145198 0.877420 BFGS: 2 16:41:10 -20.238341 0.349045 BFGS: 3 16:41:10 -20.254240 0.029182 BFGS: 4 16:41:10 -20.254351 0.000133 BFGS: 5 16:41:10 -20.254351 0.000000 BFGS: 6 16:41:10 -20.254351 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0955066148313951e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.10009667e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.02001933e-34]] cellpar = Cell([[3.776261647771828, 5.398438021317567e-35, 4.572094631053151e-33], [1.0248511546742139e-33, 3.776261647771828, 2.382618778685846e-18], [5.802983517369791e-34, 2.3826187786858495e-18, 3.776261647771828]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.09550661e-15 1.09550661e-15 1.09550661e-15 -6.39630017e-31 -1.80075681e-35 5.39623280e-51] energy per atom = -1.9003428938846136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0