element(s): ['Ag', 'O'] AFLOW prototype label: A2B_cP6_224_b_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8792'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 224 cell = [[4.8792, 0, 0], [0, 4.8792, 0], [0, 0, 4.8792]] ========================================= Step Time Energy fmax BFGS: 0 16:26:19 -54.302403 9.088835 BFGS: 1 16:26:19 -55.637233 8.661748 BFGS: 2 16:26:19 -56.892333 8.045704 BFGS: 3 16:26:19 -58.042075 7.252136 BFGS: 4 16:26:19 -59.057542 6.249764 BFGS: 5 16:26:19 -59.905849 5.012972 BFGS: 6 16:26:19 -60.546584 3.478333 BFGS: 7 16:26:19 -60.935281 1.634886 BFGS: 8 16:26:19 -61.026867 0.326662 BFGS: 9 16:26:19 -61.030164 0.027400 BFGS: 10 16:26:19 -61.030188 0.000347 BFGS: 11 16:26:19 -61.030188 0.000000 BFGS: 12 16:26:19 -61.030188 0.000000 Minimization converged after 12 steps. Maximum force component: 7.500842105325088e-31 eV/Angstrom Maximum stress component: 3.118680817726142e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [1.17184100e-33 1.30952982e-33 5.16756552e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.564054558575611, 1.2103253855582918e-32, -6.884773949544089e-34], [-2.134677275965258e-33, 4.564054558575611, 2.8713598302650966e-17], [7.5758453770216445e-34, 2.8713598302650966e-17, 4.564054558575611]]) forces = [[ 1.50016842e-31 3.97824325e-64 -2.26297042e-65] [-1.50016842e-31 3.00033684e-31 1.88758626e-48] [ 3.56290000e-31 -1.40640789e-32 3.75042105e-31] [ 3.00033684e-31 3.00033684e-31 3.00033684e-31] [ 3.75042105e-31 7.50084211e-31 4.50050526e-31] [-7.50084211e-31 -1.50016842e-31 -7.50084211e-31]] stress = [ 3.11868082e-13 3.11868082e-13 3.11868082e-13 4.37669951e-31 -3.94482322e-34 -2.84692678e-51] energy per atom = -10.171698021136521 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0