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_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_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 15:17:49 -11.357113 0.4885 BFGS: 1 15:17:49 -11.365768 0.4405 BFGS: 2 15:17:49 -11.398732 0.0667 BFGS: 3 15:17:49 -11.399159 0.0274 BFGS: 4 15:17:49 -11.399175 0.0233 BFGS: 5 15:17:49 -11.399253 0.0183 BFGS: 6 15:17:49 -11.399302 0.0124 BFGS: 7 15:17:49 -11.399325 0.0029 BFGS: 8 15:17:49 -11.399326 0.0006 BFGS: 9 15:17:49 -11.399326 0.0000 BFGS: 10 15:17:49 -11.399326 0.0000 BFGS: 11 15:17:49 -11.399326 0.0000 BFGS: 12 15:17:49 -11.399326 0.0000 Minimization converged after 12 steps. Maximum force component: 3.7886415863137946e-35 eV/Angstrom Maximum stress component: 2.3020702160200382e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[2.892279171317976, 1.0403083693905758e-17, -9.626681803638832e-38], [-1.446139585658988, 2.5047872371979714, -1.9420505071529097e-37], [-1.523750858622138e-36, 2.0063664551801473e-36, 9.44244086723113]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.11382793e-72 -8.05025257e-72 -3.78864159e-35] [-6.11382793e-72 8.05025257e-72 3.78864159e-35]] stress = [ 8.63972106e-12 8.63972106e-12 2.30207022e-11 -2.71433918e-36 -4.70137337e-36 1.53735863e-27] energy per atom = -2.849831624078248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0