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: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== 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 15:18:29 -11.757525 0.6323 BFGS: 1 15:18:29 -11.772870 0.5761 BFGS: 2 15:18:29 -11.829236 0.2369 BFGS: 3 15:18:29 -11.838121 0.0363 BFGS: 4 15:18:29 -11.838242 0.0217 BFGS: 5 15:18:29 -11.838252 0.0209 BFGS: 6 15:18:29 -11.838359 0.0001 BFGS: 7 15:18:29 -11.838359 0.0000 BFGS: 8 15:18:29 -11.838359 0.0000 BFGS: 9 15:18:29 -11.838359 0.0000 Minimization converged after 9 steps. Maximum force component: 7.71239701303974e-32 eV/Angstrom Maximum stress component: 5.459918459662834e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.68523589e-52 5.37047178e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.8733442599658034, -7.829610575698484e-18, 1.1167791340131113e-37], [-1.4366721299829017, 2.488389122948584, 2.3497972674896577e-36], [2.794655355628649e-37, -8.38050700318631e-36, 9.385559714667101]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.90278373e-33 -1.02239213e-32 7.71239701e-32] [-1.47569593e-33 7.66794100e-33 -3.85619851e-32]] stress = [ 4.29224423e-13 4.29224423e-13 -5.45991846e-12 7.03688939e-34 -1.21882500e-33 -2.04667129e-28] energy per atom = -2.959589734829066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0