element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: SW_StillingerWeber_1985_Si__MO_405512056662_006 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:39:47 -17.332777 0.409865 BFGS: 1 15:39:47 -17.336108 0.336161 BFGS: 2 15:39:47 -17.342629 0.136770 BFGS: 3 15:39:47 -17.343882 0.111854 BFGS: 4 15:39:47 -17.344887 0.040766 BFGS: 5 15:39:47 -17.344981 0.042705 BFGS: 6 15:39:47 -17.345204 0.042130 BFGS: 7 15:39:47 -17.345417 0.036861 BFGS: 8 15:39:47 -17.345566 0.023133 BFGS: 9 15:39:47 -17.345597 0.006238 BFGS: 10 15:39:47 -17.345600 0.000440 BFGS: 11 15:39:47 -17.345600 0.000033 BFGS: 12 15:39:47 -17.345600 0.000002 BFGS: 13 15:39:47 -17.345600 0.000000 BFGS: 14 15:39:47 -17.345600 0.000000 Minimization converged after 14 steps. Maximum force component: 3.295023985601193e-10 eV/Angstrom Maximum stress component: 3.28486667989774e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.5625 ] [0.66666666 0.33333334 0.0625 ] [0.66666666 0.33333334 0.4375 ] [0.33333333 0.66666667 0.9375 ]] cellpar = Cell([[3.8402614165945987, -2.1122366483312645e-18, 4.707919285758865e-37], [-1.9201307082972994, 3.3257639439441387, 3.8167185195276664e-36], [4.241880672640884e-36, -8.095670283002247e-36, 6.271120633267299]]) forces = [[-3.47122428e-31 2.73288037e-31 -3.29502399e-10] [ 1.89339506e-31 1.09315215e-31 -3.29502399e-10] [-3.15565843e-32 -5.46576074e-32 3.29502399e-10] [-3.15565843e-31 1.09315215e-31 3.29502399e-10]] stress = [1.90646113e-11 1.90646113e-11 3.28486668e-11 9.84991842e-34 3.41211183e-34 1.78580855e-26] energy per atom = -4.336399999917268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0