element(s): ['Ge'] 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: ['4.0447', '1.6504562', '0.56285163'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.33333333 0.66666667 0.06285163]] spacegroup = 194 cell = [[4.0447, 0, 0], [-2.02235, 3.5028129506869, 0], [0, 0, 6.6756]] ========================================= Step Time Energy fmax BFGS: 0 15:27:08 -17.935335 0.1984 BFGS: 1 15:27:08 -17.936985 0.1899 BFGS: 2 15:27:08 -17.948550 0.1179 BFGS: 3 15:27:08 -17.949287 0.1146 BFGS: 4 15:27:08 -17.951338 0.1010 BFGS: 5 15:27:08 -17.951916 0.0867 BFGS: 6 15:27:08 -17.952591 0.0503 BFGS: 7 15:27:08 -17.952821 0.0245 BFGS: 8 15:27:08 -17.952873 0.0037 BFGS: 9 15:27:08 -17.952876 0.0005 BFGS: 10 15:27:08 -17.952876 0.0000 BFGS: 11 15:27:08 -17.952876 0.0000 BFGS: 12 15:27:08 -17.952876 0.0000 BFGS: 13 15:27:08 -17.952876 0.0000 Minimization converged after 13 steps. Maximum force component: 5.444624555893397e-10 eV/Angstrom Maximum stress component: 6.977024214528482e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.33333333 0.66666667 0.06037181] [0.66666666 0.33333334 0.56037181] [0.66666666 0.33333334 0.93962819] [0.33333333 0.66666667 0.43962819]] cellpar = Cell([[4.0824308182838305, -1.6670510429935405e-18, 1.4972141887258023e-36], [-2.0412154091419152, 3.535488797826292, -2.173241253465004e-36], [2.044056396602905e-36, 1.0383014063296545e-35, 6.530877720544439]]) forces = [[ 3.35465632e-32 5.81043519e-32 -5.44462456e-10] [ 6.70931265e-32 -1.16208704e-31 -5.44462456e-10] [ 2.34825943e-31 -5.81043519e-32 5.44462456e-10] [ 6.70931265e-32 -1.16208704e-31 5.44462456e-10]] stress = [-8.89083693e-12 -8.89083693e-12 6.97702421e-11 3.55883770e-34 -1.18781270e-46 2.69578076e-27] energy per atom = 0.4173631165854097 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0