element(s): ['Ag', 'O'] AFLOW prototype label: A2B_hP3_164_d_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4707', '1.2934278', '0.72446215'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.72446215] [0. 0. 0. ]] spacegroup = 164 cell = [[3.4707, 0, 0], [-1.73535, 3.0057143689147, 0], [0, 0, 4.4891]] ========================================= Step Time Energy fmax BFGS: 0 09:17:56 -33.758000 14.843376 BFGS: 1 09:17:56 -36.477868 15.591136 BFGS: 2 09:17:56 -39.045430 15.639194 BFGS: 3 09:17:56 -41.275388 14.768849 BFGS: 4 09:17:56 -42.987249 12.739720 BFGS: 5 09:17:56 -44.107867 9.616029 BFGS: 6 09:17:56 -44.799036 9.456248 BFGS: 7 09:17:57 -45.392441 11.990833 BFGS: 8 09:17:57 -46.028319 12.344926 BFGS: 9 09:17:57 -46.690648 10.861270 BFGS: 10 09:17:57 -47.179262 8.539898 BFGS: 11 09:17:57 -47.536283 5.757277 BFGS: 12 09:17:57 -47.767753 3.206953 BFGS: 13 09:17:57 -47.869652 0.827647 BFGS: 14 09:17:57 -47.875588 0.136396 BFGS: 15 09:17:57 -47.875805 0.031497 BFGS: 16 09:17:57 -47.875812 0.004762 BFGS: 17 09:17:57 -47.875812 0.000199 BFGS: 18 09:17:57 -47.875812 0.000012 BFGS: 19 09:17:57 -47.875812 0.000000 BFGS: 20 09:17:57 -47.875812 0.000000 Minimization converged after 20 steps. Maximum force component: 1.0117669047270953e-10 eV/Angstrom Maximum stress component: 9.451438571743331e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'O'] basis = [[3.33333330e-01 6.66666670e-01 7.39501210e-01] [6.66666663e-01 3.33333337e-01 2.60498790e-01] [9.99999997e-01 3.33333345e-09 0.00000000e+00]] cellpar = Cell([[2.8430810487583047, 2.4658937674085415e-17, -5.167400405014899e-35], [-1.4215405243791523, 2.4621804132427956, -1.3822619759892855e-34], [1.8436921798950053e-34, -3.7734908162520995e-34, 4.7289677060349025]]) forces = [[-1.30829737e-30 9.71158935e-31 -1.01176690e-10] [ 2.61659474e-30 -6.47439290e-31 1.01176690e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [2.95405446e-11 2.95405446e-11 9.45143857e-11 4.51671777e-32 7.82318466e-32 3.74162170e-27] energy per atom = -15.958603914149998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0