element(s): ['Ag'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9312', '3.2802265'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.9312, 0, 0], [-1.4656, 2.5384936635729, 0], [0, 0, 9.615]] ========================================= Step Time Energy fmax BFGS: 0 03:58:34 -11.335148 0.537710 BFGS: 1 03:58:34 -11.346417 0.485391 BFGS: 2 03:58:34 -11.389148 0.113486 BFGS: 3 03:58:34 -11.390979 0.016090 BFGS: 4 03:58:34 -11.390999 0.011513 BFGS: 5 03:58:35 -11.391002 0.011658 BFGS: 6 03:58:35 -11.391032 0.006989 BFGS: 7 03:58:35 -11.391037 0.002421 BFGS: 8 03:58:35 -11.391038 0.000279 BFGS: 9 03:58:35 -11.391038 0.000020 BFGS: 10 03:58:35 -11.391038 0.000001 BFGS: 11 03:58:35 -11.391038 0.000000 BFGS: 12 03:58:35 -11.391038 0.000000 Minimization converged after 12 steps. Maximum force component: 2.96181556724797e-33 eV/Angstrom Maximum stress component: 9.906695791375466e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.67578557e-52 5.35157114e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.883492312258972, 5.821920886541936e-18, -1.1340046993388747e-37], [-1.441746156129486, 2.4971775940334, -1.389114471245199e-37], [-2.473065555853835e-37, 1.1605925990322605e-35, 9.435030041954347]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.48090778e-33 -2.56500752e-33 2.59165374e-70] [ 2.96181557e-33 5.98005961e-51 -1.16480726e-70]] stress = [-9.90669579e-12 -9.90669579e-12 -5.14473145e-12 -1.10079863e-33 -6.98471768e-34 -6.01580366e-29] energy per atom = -2.8477594605455563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.