element(s): ['Ge'] 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: ['2.96', '1.708277'] 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 0.25 ]] spacegroup = 194 cell = [[2.96, 0, 0], [-1.48, 2.5634351952019, 0], [0, 0, 5.0565]] ========================================= Step Time Energy fmax BFGS: 0 15:44:41 -8.308852 0.6091 BFGS: 1 15:44:41 -8.319604 0.4850 BFGS: 2 15:44:41 -8.366373 0.5018 BFGS: 3 15:44:41 -8.389445 1.5826 BFGS: 4 15:44:41 -8.428289 3.5651 BFGS: 5 15:44:41 -8.542776 4.1930 BFGS: 6 15:44:41 -8.661521 3.9267 BFGS: 7 15:44:41 -9.197933 7.6794 BFGS: 8 15:44:41 -10.553839 16.8031 BFGS: 9 15:44:41 -13.565595 36.5866 BFGS: 10 15:44:41 -21.825345 85.3205 BFGS: 11 15:44:41 -35.773157 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Maximum force component: 3.500409083717626e-17 eV/Angstrom Maximum stress component: 3.2453108031270304e+16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[0.3783465850818, 2.882069663755103e-16, -1.4234471628059152e-18], [-0.1891732925409, 0.32765775411593373, 9.46637916386866e-19], [-1.965413198008007e-18, -3.1817658024981706e-18, 1.4990307724168395]]) forces = [[-3.50040908e-17 1.21257728e-17 6.93441033e-18] [ 3.50040908e-17 -1.21257728e-17 -6.93441033e-18]] stress = [ 3.24300748e+16 3.24300748e+16 3.24531080e+16 4.61511669e+01 1.61360658e+01 -1.69822542e+01] energy per atom = -502245214398275.1 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0