element(s): ['Ag', 'O'] AFLOW prototype label: A2B3_cP10_224_b_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1886'] 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. 0.5 0.5 ]] spacegroup = 224 cell = [[5.1886, 0, 0], [0, 5.1886, 0], [0, 0, 5.1886]] ========================================= Step Time Energy fmax BFGS: 0 10:14:13 -92.153089 11.6672 BFGS: 1 10:14:13 -93.901401 11.6412 BFGS: 2 10:14:14 -95.643409 11.5800 BFGS: 3 10:14:14 -97.373641 11.4836 BFGS: 4 10:14:14 -99.086516 11.3479 BFGS: 5 10:14:14 -100.788090 11.2548 BFGS: 6 10:14:14 -102.460089 11.0300 BFGS: 7 10:14:14 -104.094390 10.7512 BFGS: 8 10:14:14 -105.682475 10.4127 BFGS: 9 10:14:14 -107.214899 10.0080 BFGS: 10 10:14:14 -108.681191 9.5297 BFGS: 11 10:14:14 -110.069756 8.9702 BFGS: 12 10:14:14 -111.367766 8.3208 BFGS: 13 10:14:14 -112.563978 7.5974 BFGS: 14 10:14:14 -113.640704 6.7397 BFGS: 15 10:14:14 -114.579828 5.7607 BFGS: 16 10:14:14 -115.362227 4.6478 BFGS: 17 10:14:14 -115.966792 3.3872 BFGS: 18 10:14:14 -116.370228 1.9635 BFGS: 19 10:14:14 -116.547795 0.3800 BFGS: 20 10:14:14 -116.554068 0.0334 BFGS: 21 10:14:14 -116.554116 0.0004 BFGS: 22 10:14:14 -116.554116 0.0000 BFGS: 23 10:14:14 -116.554116 0.0000 Minimization converged after 23 steps. Maximum force component: 1.8498605677620918e-30 eV/Angstrom Maximum stress component: 5.905424581900301e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [1. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ] [1. 0.5 1. ] [0.5 1. 1. ] [1. 1. 0.5 ]] cellpar = Cell([[4.689953718124298, 1.164684701477047e-32, -2.0450221735638225e-33], [-3.945902540841026e-33, 4.689953718124298, -5.299211447308431e-18], [1.7180826731960283e-33, -5.2992114473084365e-18, 4.689953718124298]]) forces = [[-8.78719999e-64 1.84986057e-30 1.84986057e-30] [-3.08310095e-31 -3.08310095e-31 3.48361728e-49] [ 4.09474344e-31 1.25250976e-31 3.99839654e-31] [-1.12944021e-64 3.48361728e-49 -3.08310095e-31] [ 1.92693809e-32 4.78528244e-65 -8.40228147e-66] [-1.05380175e-64 1.25250976e-31 -1.41521952e-49] [ 3.88245072e-65 -1.19749344e-49 1.05981595e-31] [-1.15616285e-31 8.70904321e-50 -7.70775237e-32] [ 8.31560052e-65 -1.15616285e-31 -3.85387618e-32] [ 7.70775237e-32 -3.85387618e-32 4.35452160e-50]] stress = [-5.90542458e-13 -5.90542458e-13 -5.90542458e-13 1.67844430e-30 3.76320899e-62 1.93401062e-61] energy per atom = -11.655411577859912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0