element(s): ['Ge'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2619'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2619, 0, 0], [0, 4.2619, 0], [0, 0, 4.2619]] ========================================= Step Time Energy fmax BFGS: 0 16:11:18 -16.996192 1.058717 BFGS: 1 16:11:18 -17.047747 1.217370 BFGS: 2 16:11:18 -17.280434 1.947484 BFGS: 3 16:11:18 -17.656993 3.179184 BFGS: 4 16:11:18 -18.273018 5.187315 BFGS: 5 16:11:18 -19.265710 8.244673 BFGS: 6 16:11:18 -20.809617 12.587843 BFGS: 7 16:11:18 -23.187619 19.754935 BFGS: 8 16:11:18 -26.961471 31.439431 BFGS: 9 16:11:18 -32.926382 49.282325 BFGS: 10 16:11:18 -42.164146 75.513587 BFGS: 11 16:11:18 -56.151733 113.201045 BFGS: 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-3339583998955000.500000 30529684796801880.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.864807445107431e+16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[0.6989766200009861, -2.4798075094456875e-22, 1.3935262142075183e-19], [-2.616596890711477e-22, 0.6989766200009826, -8.758803721096666e-17], [-1.4296781479989585e-20, -8.719235083123014e-17, 0.6989766200009788]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 5.86480745e+16 5.86480745e+16 5.86480745e+16 -2.68730230e+00 -1.51305674e-16 -2.43083001e-21] energy per atom = -834895999738745.2 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0