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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== 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 20:57:57 -16.584051 0.154718 BFGS: 1 20:57:57 -16.585041 0.143765 BFGS: 2 20:57:57 -16.591159 0.004623 BFGS: 3 20:57:57 -16.591165 0.000132 BFGS: 4 20:57:57 -16.591165 0.000000 BFGS: 5 20:57:58 -16.591165 0.000000 Minimization converged after 5 steps. Maximum force component: 1.4959157358600593e-32 eV/Angstrom Maximum stress component: 1.492063307149696e-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] [1.11156045e-33 9.41523329e-34 1.26255743e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.854524109961876, 2.697437163551597e-33, 3.0850035683094014e-34], [-1.0209151381078491e-32, 4.854524109961876, 1.3035224518375455e-20], [9.808056816918822e-33, 1.3035224518372467e-20, 4.854524109961876]]) forces = [[ 4.98638579e-33 2.77070667e-66 3.16880040e-67] [-4.98638579e-33 -1.33892956e-53 -4.98638579e-33] [ 4.98638579e-33 -2.67785912e-53 -9.97277157e-33] [ 9.97277157e-33 -1.49591574e-32 -4.01678868e-53] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.49206331e-13 -1.49206331e-13 -1.49206331e-13 -3.19530890e-30 1.74343548e-34 4.37110924e-50] energy per atom = -2.765194186934853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0