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 17:12:46 -16.996192 1.058717 BFGS: 1 17:12:46 -17.047747 1.217370 BFGS: 2 17:12:46 -17.280434 1.947484 BFGS: 3 17:12:46 -17.656993 3.179184 BFGS: 4 17:12:46 -18.273018 5.187315 BFGS: 5 17:12:46 -19.265710 8.244673 BFGS: 6 17:12:46 -20.809617 12.587843 BFGS: 7 17:12:46 -23.187619 19.754935 BFGS: 8 17:12:46 -26.961471 31.439431 BFGS: 9 17:12:46 -32.926382 49.282325 BFGS: 10 17:12:46 -42.164146 75.513587 BFGS: 11 17:12:46 -56.151733 113.201045 BFGS: 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18:26:23 -1154547965435941.500000 9953595681015688.000000 BFGS: 10000 18:26:24 -1154549587035398.000000 9953610510861722.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6992910916529794e+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([[0.7414550013166652, 4.159930224820378e-22, 1.9956484465500258e-17], [1.5315680453582178e-21, 0.7414550013166593, 8.870934222936784e-17], [6.0926558460367536e-18, 1.0567311470340347e-16, 0.7414550013166659]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.69929109e+16 1.69929109e+16 1.69929109e+16 -3.79621806e+00 -1.21967887e-16 7.71735237e-21] energy per atom = -288637396758844.6 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0