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_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 ==== 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 10:48:06 -11.343547 0.518634 BFGS: 1 10:48:06 -11.353112 0.472240 BFGS: 2 10:48:06 -11.389754 0.129149 BFGS: 3 10:48:06 -11.391079 0.035857 BFGS: 4 10:48:06 -11.391132 0.041056 BFGS: 5 10:48:07 -11.391320 0.047378 BFGS: 6 10:48:07 -11.391534 0.039977 BFGS: 7 10:48:07 -11.391692 0.017993 BFGS: 8 10:48:07 -11.391729 0.004627 BFGS: 9 10:48:07 -11.391732 0.000583 BFGS: 10 10:48:07 -11.391732 0.000047 BFGS: 11 10:48:07 -11.391732 0.000002 BFGS: 12 10:48:07 -11.391732 0.000000 BFGS: 13 10:48:07 -11.391732 0.000000 Minimization converged after 13 steps. Maximum force component: 2.1734078816964564e-32 eV/Angstrom Maximum stress component: 1.7068029695783682e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.33302199e-52 2.66604399e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.894028442541005, 4.1631058676318264e-19, -6.790652935490386e-37], [-1.4470142212705026, 2.5063021505152236, -6.768304799038527e-38], [9.252929716308428e-37, 3.124555187773197e-36, 9.404149097039454]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.85789868e-34 3.21797491e-34 2.17340788e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.70680297e-11 -1.70680297e-11 5.18075798e-13 -1.08949763e-35 -1.88706525e-35 -4.62583225e-27] energy per atom = -2.847932991519894 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0