element(s): ['Ag'] AFLOW prototype label: A_hP2_194_c 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: ['2.933', '1.6373338'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ag__MO_303974873468_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.933, 0, 0], [-1.4665, 2.5400525092998, 0], [0, 0, 4.8023]] ========================================= Step Time Energy fmax BFGS: 0 15:36:55 -5.877439 0.617959 BFGS: 1 15:36:55 -5.891944 0.504379 BFGS: 2 15:36:55 -5.917155 0.077556 BFGS: 3 15:36:55 -5.917602 0.018110 BFGS: 4 15:36:55 -5.917608 0.011841 BFGS: 5 15:36:55 -5.917613 0.007349 BFGS: 6 15:36:55 -5.917622 0.006836 BFGS: 7 15:36:55 -5.917625 0.003267 BFGS: 8 15:36:55 -5.917626 0.000795 BFGS: 9 15:36:55 -5.917626 0.000102 BFGS: 10 15:36:55 -5.917626 0.000004 BFGS: 11 15:36:55 -5.917626 0.000000 BFGS: 12 15:36:55 -5.917626 0.000000 Minimization converged after 12 steps. Maximum force component: 3.320285259971564e-33 eV/Angstrom Maximum stress component: 2.0324285960717602e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.8733177874649742, -1.1390629883364727e-17, -1.7321588506856576e-37], [-1.4366588937324871, 2.4883661970903637, 2.3836221389001424e-37], [5.614923511573722e-36, -9.410116333422271e-36, 4.693415748500415]]) forces = [[ 3.32028526e-33 -6.38989196e-34 -2.39130075e-70] [-3.32028526e-33 6.38989196e-34 2.39130075e-70]] stress = [ 1.55247195e-10 1.55247195e-10 2.03242860e-10 -7.03600082e-34 -1.21867109e-33 -5.66376443e-27] energy per atom = -2.9588130898560623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0