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 15:26:33 -35.933646 0.171335 BFGS: 1 15:26:33 -35.934867 0.161252 BFGS: 2 15:26:33 -35.944571 0.005774 BFGS: 3 15:26:33 -35.944584 0.000196 BFGS: 4 15:26:33 -35.944584 0.000000 BFGS: 5 15:26:33 -35.944584 0.000000 Minimization converged after 5 steps. Maximum force component: 2.5210614124140024e-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 = [[3.20979933e-34 0.00000000e+00 4.86274875e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.46413349e-34] [5.00000000e-01 1.60499459e-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, -4.0714692678793775e-38, 2.598509811114181e-35], [4.44611751168119e-35, 5.775043787581147, -1.9663322951038046e-21], [5.230579194755109e-35, -1.9663322951038494e-21, 5.775043787581147]]) forces = [[ 1.14930741e-32 2.59521028e-33 -2.40983811e-32] [ 1.18638184e-32 -1.48297730e-32 1.48297730e-32] [-5.19042055e-33 1.18638184e-32 -1.26053071e-32] [-9.26860813e-33 7.60025867e-33 1.85372163e-32] [ 2.00201936e-32 -7.41488651e-34 1.85372163e-33] [-6.67339786e-33 -2.22446595e-32 1.14930741e-32] [-8.86507450e-68 -8.89786381e-33 -2.22446595e-33] [ 2.52106141e-32 2.07616822e-32 -7.06910073e-54]] stress = [-4.21671664e-13 -4.21671664e-13 -4.21671664e-13 -1.84226504e-29 3.07984351e-35 1.51717367e-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