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: EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000 ==== 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 15:17:52 -11.816245 0.4927 BFGS: 1 15:17:52 -11.825545 0.4401 BFGS: 2 15:17:52 -11.858429 0.0472 BFGS: 3 15:17:52 -11.858574 0.0574 BFGS: 4 15:17:52 -11.858667 0.0598 BFGS: 5 15:17:52 -11.859002 0.0474 BFGS: 6 15:17:52 -11.859153 0.0230 BFGS: 7 15:17:52 -11.859201 0.0036 BFGS: 8 15:17:52 -11.859203 0.0004 BFGS: 9 15:17:52 -11.859203 0.0000 BFGS: 10 15:17:52 -11.859203 0.0000 BFGS: 11 15:17:52 -11.859203 0.0000 BFGS: 12 15:17:52 -11.859203 0.0000 Minimization converged after 12 steps. Maximum force component: 1.956709318077113e-32 eV/Angstrom Maximum stress component: 1.2364988754912675e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[2.881445718537457, 3.8118309093099e-18, -6.476675006361206e-37], [-1.4407228592687285, 2.4954051918793447, 2.3377896649599414e-36], [1.3819016601635147e-37, -6.480450028989392e-36, 9.524827167485268]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.91942677e-33 -7.83074058e-51 1.95670932e-32] [ 8.87914015e-33 -5.12637395e-33 -1.95670932e-32]] stress = [ 1.23649888e-11 1.23649888e-11 -9.07113154e-13 -2.16078243e-34 -7.48516990e-35 -3.21386754e-27] energy per atom = -2.964800756076985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0