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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:10:03 -52.412680 9.632872 BFGS: 1 16:10:03 -53.630626 7.630813 BFGS: 2 16:10:03 -54.484562 4.961072 BFGS: 3 16:10:03 -54.915190 1.433770 BFGS: 4 16:10:03 -54.944523 0.258050 BFGS: 5 16:10:03 -54.945602 0.018031 BFGS: 6 16:10:03 -54.945604 0.002363 BFGS: 7 16:10:03 -54.945604 0.000449 BFGS: 8 16:10:03 -54.945604 0.000026 BFGS: 9 16:10:03 -54.945604 0.000002 BFGS: 10 16:10:03 -54.945604 0.000000 BFGS: 11 16:10:03 -54.945604 0.000000 Minimization converged after 11 steps. Maximum force component: 6.812892447914254e-31 eV/Angstrom Maximum stress component: 1.7991627323776004e-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([[2.8202956248629034, 2.808073529726541e-17, -2.849375921817077e-35], [-1.4101478124314517, 2.442447657313382, -3.5467348271542094e-35], [-1.4800712741153862e-34, -2.0678049510292892e-34, 9.212125014281467]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.27008733e-32 -4.01406556e-32 6.81289245e-31] [-1.30360603e-31 3.51230737e-32 6.02143255e-67]] stress = [ 5.12066292e-12 5.12066292e-12 -1.79916273e-11 4.10862623e-33 -4.74423292e-34 2.45046472e-28] energy per atom = -13.73640104082801 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0