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_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_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 16:10:40 -11.357121 0.488556 BFGS: 1 16:10:40 -11.365776 0.440543 BFGS: 2 16:10:40 -11.398744 0.066788 BFGS: 3 16:10:40 -11.399171 0.027334 BFGS: 4 16:10:40 -11.399187 0.023332 BFGS: 5 16:10:40 -11.399267 0.018143 BFGS: 6 16:10:40 -11.399315 0.012122 BFGS: 7 16:10:40 -11.399337 0.002783 BFGS: 8 16:10:40 -11.399338 0.000533 BFGS: 9 16:10:40 -11.399338 0.000023 BFGS: 10 16:10:40 -11.399338 0.000001 BFGS: 11 16:10:40 -11.399338 0.000000 BFGS: 12 16:10:40 -11.399338 0.000000 Minimization converged after 12 steps. Maximum force component: 1.931045807682461e-32 eV/Angstrom Maximum stress component: 1.7428805248443215e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.77848418e-53 6.66914421e-53 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.892277811802834, -7.590995798725016e-18, -5.961850182166198e-38], [-1.446138905901417, 2.504786059823321, -1.3435854222443403e-38], [3.256981482847339e-37, 2.065470238185278e-36, 9.442466134624551]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.94167941e-33 -5.14564531e-33 -9.69894841e-33] [-1.93104581e-32 7.71846796e-33 2.64787065e-70]] stress = [ 6.28272277e-12 6.28272277e-12 1.74288052e-11 6.94869297e-34 -5.69472016e-47 -1.86257010e-27] energy per atom = -2.8498344969253777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0