element(s): ['Ag', 'Pt'] AFLOW prototype label: AB3_cP4_221_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9751'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.9751, 0, 0], [0, 3.9751, 0], [0, 0, 3.9751]] ========================================= Step Time Energy fmax BFGS: 0 16:38:48 -84.350206 16.179823 BFGS: 1 16:38:48 -86.566069 13.254490 BFGS: 2 16:38:48 -88.255036 9.050034 BFGS: 3 16:38:48 -89.208493 3.391307 BFGS: 4 16:38:48 -89.329922 0.734368 BFGS: 5 16:38:48 -89.335191 0.071838 BFGS: 6 16:38:48 -89.335243 0.000953 BFGS: 7 16:38:48 -89.335243 0.000001 BFGS: 8 16:38:48 -89.335243 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.532023678524651e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.60017845e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.8010769475280615, 2.8403774272876053e-32, -1.0983607439847823e-32], [-2.235730659726468e-32, 3.8010769475280615, -7.386666746581849e-18], [-1.4611667347185104e-32, -7.386666746581832e-18, 3.8010769475280615]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.53202368e-12 1.53202368e-12 1.53202368e-12 5.34699741e-28 -4.54994204e-33 -7.21515563e-49] energy per atom = -22.333810771402717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0