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 16:27:25 -16.584051 0.154718 BFGS: 1 16:27:25 -16.585041 0.143765 BFGS: 2 16:27:25 -16.591159 0.004623 BFGS: 3 16:27:25 -16.591165 0.000132 BFGS: 4 16:27:25 -16.591165 0.000000 BFGS: 5 16:27:25 -16.591165 0.000000 Minimization converged after 5 steps. Maximum force component: 7.978217257920318e-32 eV/Angstrom Maximum stress component: 1.4930725683601208e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', '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] [0. 0. 0. ] [0.5 0.5 0.5 ]] cellpar = Cell([[4.8545241099618766, -1.6401145644744805e-33, 8.348591296938239e-35], [-1.3224246001508167e-33, 4.8545241099618766, -4.7486659955241845e-21], [-7.038908960897578e-34, -4.7486659955263e-21, 4.8545241099618766]]) forces = [[-1.99455431e-32 3.98910863e-32 1.99455431e-32] [ 1.99455431e-32 3.98910863e-32 -3.98910863e-32] [-7.97821726e-32 -3.98910863e-32 3.90212183e-53] [-5.98366294e-32 -1.99455431e-32 -7.97821726e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.99455431e-32 1.99455431e-32 9.97277157e-33]] stress = [-1.49307257e-13 -1.49307257e-13 -1.49307257e-13 1.91622134e-29 1.44342194e-62 -9.44284855e-63] energy per atom = -2.765194186934854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0