element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 17:00:02 -79.913840 2.533548 BFGS: 1 17:00:02 -80.049273 2.379704 BFGS: 2 17:00:02 -80.221152 2.173051 BFGS: 3 17:00:02 -80.375276 1.973607 BFGS: 4 17:00:02 -80.511866 1.782548 BFGS: 5 17:00:02 -80.632344 1.599748 BFGS: 6 17:00:03 -80.737999 1.424995 BFGS: 7 17:00:03 -80.829980 1.258015 BFGS: 8 17:00:03 -80.909300 1.098509 BFGS: 9 17:00:03 -80.976848 0.946168 BFGS: 10 17:00:03 -81.033405 0.800697 BFGS: 11 17:00:03 -81.079662 0.661837 BFGS: 12 17:00:03 -81.116249 0.529382 BFGS: 13 17:00:03 -81.143762 0.403225 BFGS: 14 17:00:03 -81.162809 0.283441 BFGS: 15 17:00:03 -81.174114 0.170552 BFGS: 16 17:00:03 -81.178752 0.127169 BFGS: 17 17:00:03 -81.180541 0.143895 BFGS: 18 17:00:03 -81.186543 0.175786 BFGS: 19 17:00:03 -81.191183 0.173453 BFGS: 20 17:00:03 -81.195808 0.145369 BFGS: 21 17:00:03 -81.200155 0.133531 BFGS: 22 17:00:03 -81.206872 0.160999 BFGS: 23 17:00:03 -81.214170 0.138966 BFGS: 24 17:00:03 -81.218715 0.071599 BFGS: 25 17:00:03 -81.220173 0.046193 BFGS: 26 17:00:03 -81.220536 0.051122 BFGS: 27 17:00:03 -81.220990 0.048690 BFGS: 28 17:00:03 -81.221445 0.034536 BFGS: 29 17:00:03 -81.221643 0.018434 BFGS: 30 17:00:03 -81.221679 0.012534 BFGS: 31 17:00:03 -81.221687 0.013732 BFGS: 32 17:00:03 -81.221699 0.014522 BFGS: 33 17:00:03 -81.221730 0.014989 BFGS: 34 17:00:03 -81.221791 0.013963 BFGS: 35 17:00:03 -81.221879 0.010785 BFGS: 36 17:00:03 -81.221947 0.006854 BFGS: 37 17:00:03 -81.221968 0.001854 BFGS: 38 17:00:03 -81.221970 0.000171 BFGS: 39 17:00:03 -81.221970 0.000023 BFGS: 40 17:00:03 -81.221970 0.000001 BFGS: 41 17:00:03 -81.221970 0.000000 BFGS: 42 17:00:03 -81.221970 0.000000 Minimization converged after 42 steps. Maximum force component: 3.0930647058370628e-09 eV/Angstrom Maximum stress component: 7.981143571037987e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.76419948e-01 5.55013370e-34] [0.00000000e+00 7.23580052e-01 1.03602496e-33] [0.00000000e+00 7.76419948e-01 5.00000000e-01] [0.00000000e+00 2.23580052e-01 5.00000000e-01] [5.00000000e-01 2.76419948e-01 5.00000000e-01] [5.00000000e-01 7.23580052e-01 5.00000000e-01] [5.00000000e-01 7.76419948e-01 1.25803030e-33] [5.00000000e-01 2.23580052e-01 5.08762256e-34] [2.25184246e-01 1.00000000e+00 1.12538589e-36] [7.74815754e-01 1.00000000e+00 0.00000000e+00] [2.25184246e-01 5.00000000e-01 5.00000000e-01] [7.74815754e-01 5.00000000e-01 5.00000000e-01] [7.25184246e-01 1.00000000e+00 5.00000000e-01] [2.74815754e-01 1.00000000e+00 5.00000000e-01] [7.25184246e-01 5.00000000e-01 2.59006239e-34] [2.74815754e-01 5.00000000e-01 2.59006239e-34]] cellpar = Cell([[5.444493071766132, -1.658718948338618e-53, -1.2332718526065296e-37], [4.4782680862086e-54, 9.323624058171983, 1.26171527402377e-18], [3.0479505140375375e-38, 3.486018625140026e-19, 5.205090678001645]]) forces = [[-4.42753810e-64 -9.21800082e-10 -1.24782284e-28] [ 2.51657094e-32 9.21800082e-10 1.24750205e-28] [-4.42753435e-64 -9.21800082e-10 -1.24718127e-28] [-4.19428490e-33 9.21800082e-10 1.24718127e-28] [-4.42753857e-64 -9.21800082e-10 -1.24790304e-28] [ 1.67771396e-32 9.21800082e-10 1.24750205e-28] [-4.42753810e-64 -9.21800082e-10 -1.24782284e-28] [ 4.42753623e-64 9.21800082e-10 1.24750205e-28] [ 3.09306471e-09 1.07421243e-51 1.60394240e-32] [-3.09306471e-09 -2.14842485e-51 -3.20788480e-32] [ 3.09306471e-09 1.07421243e-51 1.60394240e-32] [-3.09306471e-09 -2.14842485e-51 -3.20788480e-32] [ 3.09306471e-09 2.14842485e-51 3.20788480e-32] [-3.09306471e-09 -2.68553106e-51 -4.00985600e-32] [ 3.09306471e-09 -9.42332917e-63 -7.00632656e-47] [-3.09306471e-09 -2.14842485e-51 -3.20788480e-32]] stress = [-4.40701602e-11 1.90967386e-11 -7.98114357e-11 1.30568995e-89 -2.71840855e-35 4.80667059e-65] energy per atom = -1.913128294311314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0