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: 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. 0. ]] spacegroup = 224 cell = [[4.8792, 0, 0], [0, 4.8792, 0], [0, 0, 4.8792]] ========================================= Step Time Energy fmax BFGS: 0 15:04:29 -54.302403 9.0888 BFGS: 1 15:04:30 -55.637233 8.6617 BFGS: 2 15:04:30 -56.892333 8.0457 BFGS: 3 15:04:30 -58.042075 7.2521 BFGS: 4 15:04:30 -59.057542 6.2498 BFGS: 5 15:04:30 -59.905849 5.0130 BFGS: 6 15:04:30 -60.546584 3.4783 BFGS: 7 15:04:30 -60.935281 1.6349 BFGS: 8 15:04:30 -61.026867 0.3267 BFGS: 9 15:04:30 -61.030164 0.0274 BFGS: 10 15:04:30 -61.030188 0.0003 BFGS: 11 15:04:30 -61.030188 0.0000 BFGS: 12 15:04:30 -61.030188 0.0000 Minimization converged after 12 steps. Maximum force component: 2.100235789491024e-30 eV/Angstrom Maximum stress component: 3.0431026678325243e-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] [5.67449939e-34 3.14522830e-34 5.90386839e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.564054558575609, -3.693957216556504e-33, 2.2522288753965004e-33], [1.650523060959311e-32, 4.564054558575609, 5.126721705649995e-17], [1.3407455211093581e-34, 5.126721705649995e-17, 4.564054558575609]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.17005519e-63 6.00067368e-31 6.74045054e-48] [ 2.10023579e-30 -3.75042105e-32 -1.45328816e-30] [ 2.17005519e-63 6.00067368e-31 6.74045054e-48] [ 1.80020211e-30 -6.00067368e-31 1.80020211e-30] [-9.00101053e-31 -6.00067368e-31 -9.00101053e-31]] stress = [ 3.04310267e-13 3.04310267e-13 3.04310267e-13 -9.11036369e-30 2.33946043e-62 6.47877029e-62] energy per atom = -10.171698021136514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0