element(s): ['Ge'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7441'] 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 = 227 cell = [[5.7441, 0, 0], [0, 5.7441, 0], [0, 0, 5.7441]] ========================================= Step Time Energy fmax BFGS: 0 17:27:57 -35.933646 0.1713 BFGS: 1 17:27:57 -35.934867 0.1613 BFGS: 2 17:27:57 -35.944571 0.0058 BFGS: 3 17:27:57 -35.944584 0.0002 BFGS: 4 17:27:57 -35.944584 0.0000 BFGS: 5 17:27:57 -35.944584 0.0000 Minimization converged after 5 steps. Maximum force component: 4.004038713834004e-32 eV/Angstrom Maximum stress component: 4.2167166400552734e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 0.00000000e+00 9.49505649e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.69097957e-34] [5.00000000e-01 1.79756658e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.775043787581147, -4.07146849949951e-38, -1.3636678498117203e-33], [-4.446998132444085e-35, 5.775043787581147, -1.9663322951038046e-21], [2.784385828476798e-35, -1.9663322951038494e-21, 5.775043787581147]]) forces = [[-2.26154038e-32 -4.00403871e-32 3.70744325e-34] [ 5.93190921e-33 2.96595460e-33 8.89786381e-33] [ 2.74350801e-32 -2.37276368e-32 -1.11223298e-32] [ 1.33467957e-32 1.68688668e-32 -6.11728137e-33] [-1.48297730e-33 -7.41488651e-33 -2.96595460e-33] [-7.41488651e-34 -5.19042055e-33 -7.78563083e-33] [ 2.96595460e-32 -2.37276368e-32 -4.44893190e-33] [-1.77957276e-32 1.18638184e-32 1.26053071e-32]] stress = [-4.21671664e-13 -4.21671664e-13 -4.21671664e-13 -1.87385015e-28 3.07984351e-35 3.26140333e-51] energy per atom = 0.4125090522228323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0