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_AcklandTichyVitek_1987_Ag__MO_212700056563_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 10:57:32 -11.816245 0.492720 BFGS: 1 10:57:32 -11.825545 0.440146 BFGS: 2 10:57:32 -11.858429 0.047208 BFGS: 3 10:57:32 -11.858574 0.057378 BFGS: 4 10:57:32 -11.858667 0.059754 BFGS: 5 10:57:33 -11.859002 0.047381 BFGS: 6 10:57:33 -11.859153 0.022970 BFGS: 7 10:57:33 -11.859201 0.003628 BFGS: 8 10:57:33 -11.859203 0.000374 BFGS: 9 10:57:33 -11.859203 0.000029 BFGS: 10 10:57:33 -11.859203 0.000001 BFGS: 11 10:57:33 -11.859203 0.000000 BFGS: 12 10:57:33 -11.859203 0.000000 Minimization converged after 12 steps. Maximum force component: 1.8382594837264972e-32 eV/Angstrom Maximum stress component: 1.2365357228578554e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.83715818e-52 5.35537218e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.881445718498097, 3.955104895920375e-18, 2.2097059907760726e-37], [-1.4407228592490484, 2.4954051918452556, -7.215106495072877e-37], [-1.935481000960184e-36, -7.800313776448544e-36, 9.524827167319083]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.77582803e-32 1.02527479e-32 -1.22294332e-33] [ 1.83825948e-32 -1.13340924e-32 4.18498137e-69]] stress = [ 1.23653572e-11 1.23653572e-11 -9.06831898e-13 4.32156486e-34 1.49703398e-34 -5.50764027e-27] energy per atom = -2.964800756075982 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0