element(s): ['Si'] 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: ['2.6864', '1.708383'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 15:08:38 -9.951379 0.6980 BFGS: 1 15:08:38 -9.964018 0.5103 BFGS: 2 15:08:38 -9.977864 0.1832 BFGS: 3 15:08:38 -9.978352 0.1696 BFGS: 4 15:08:38 -9.980471 0.0154 BFGS: 5 15:08:38 -9.980488 0.0022 BFGS: 6 15:08:38 -9.980489 0.0000 BFGS: 7 15:08:38 -9.980489 0.0000 BFGS: 8 15:08:38 -9.980489 0.0000 Minimization converged after 8 steps. Maximum force component: 7.607363555376895e-32 eV/Angstrom Maximum stress component: 8.724707616563109e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.6270736392100913, 5.1162427882998596e-18, 1.9408373669207656e-36], [-1.3135368196050456, 2.275112509168375, 2.1975390451956378e-36], [-2.0127006129754233e-36, 3.123398136500624e-36, 4.628869909021382]]) forces = [[-5.39686377e-33 2.80429268e-32 7.60736356e-32] [ 5.39686377e-33 -2.80429268e-32 -7.60736356e-32]] stress = [-8.72470762e-15 -8.72470762e-15 -7.57146332e-15 -4.87675979e-35 8.44679573e-35 5.32203412e-30] energy per atom = -1.8269994337736675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0