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 16:52:32 -79.913840 2.5335 BFGS: 1 16:52:32 -80.049273 2.3797 BFGS: 2 16:52:32 -80.221152 2.1731 BFGS: 3 16:52:32 -80.375276 1.9736 BFGS: 4 16:52:32 -80.511866 1.7825 BFGS: 5 16:52:32 -80.632344 1.5997 BFGS: 6 16:52:32 -80.737999 1.4250 BFGS: 7 16:52:32 -80.829980 1.2580 BFGS: 8 16:52:32 -80.909300 1.0985 BFGS: 9 16:52:32 -80.976848 0.9462 BFGS: 10 16:52:32 -81.033405 0.8007 BFGS: 11 16:52:32 -81.079662 0.6618 BFGS: 12 16:52:32 -81.116249 0.5294 BFGS: 13 16:52:32 -81.143762 0.4032 BFGS: 14 16:52:32 -81.162809 0.2834 BFGS: 15 16:52:32 -81.174114 0.1706 BFGS: 16 16:52:32 -81.178752 0.1272 BFGS: 17 16:52:32 -81.180541 0.1439 BFGS: 18 16:52:32 -81.186543 0.1758 BFGS: 19 16:52:32 -81.191183 0.1735 BFGS: 20 16:52:32 -81.195808 0.1454 BFGS: 21 16:52:32 -81.200155 0.1335 BFGS: 22 16:52:32 -81.206872 0.1610 BFGS: 23 16:52:32 -81.214170 0.1390 BFGS: 24 16:52:32 -81.218715 0.0716 BFGS: 25 16:52:32 -81.220173 0.0462 BFGS: 26 16:52:32 -81.220536 0.0511 BFGS: 27 16:52:32 -81.220990 0.0487 BFGS: 28 16:52:32 -81.221445 0.0345 BFGS: 29 16:52:32 -81.221643 0.0184 BFGS: 30 16:52:32 -81.221679 0.0125 BFGS: 31 16:52:32 -81.221687 0.0137 BFGS: 32 16:52:32 -81.221699 0.0145 BFGS: 33 16:52:32 -81.221730 0.0150 BFGS: 34 16:52:32 -81.221791 0.0140 BFGS: 35 16:52:32 -81.221879 0.0108 BFGS: 36 16:52:32 -81.221947 0.0069 BFGS: 37 16:52:32 -81.221968 0.0019 BFGS: 38 16:52:32 -81.221970 0.0002 BFGS: 39 16:52:32 -81.221970 0.0000 BFGS: 40 16:52:32 -81.221970 0.0000 BFGS: 41 16:52:32 -81.221970 0.0000 BFGS: 42 16:52:32 -81.221970 0.0000 Minimization converged after 42 steps. Maximum force component: 3.0930690708350088e-09 eV/Angstrom Maximum stress component: 7.981158529595813e-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 = [[8.65241902e-36 2.76419948e-01 0.00000000e+00] [0.00000000e+00 7.23580052e-01 0.00000000e+00] [8.75289298e-36 7.76419948e-01 5.00000000e-01] [5.83908991e-54 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 0.00000000e+00] [5.00000000e-01 2.23580052e-01 0.00000000e+00] [2.25184246e-01 1.00000000e+00 0.00000000e+00] [7.74815754e-01 1.00000000e+00 3.34134269e-36] [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 5.92014261e-34] [2.74815754e-01 5.00000000e-01 5.92014261e-34]] cellpar = Cell([[5.444493071766132, 1.1948018858394449e-54, 9.691067317447064e-38], [-2.0995751634695382e-54, 9.323624058171982, -4.291347202855897e-17], [-1.1641969530023385e-37, -2.3540408247838083e-17, 5.205090678001645]]) forces = [[ 8.38856979e-33 -9.21804437e-10 4.24275246e-27] [-8.38856979e-33 9.21804437e-10 -4.24271637e-27] [ 1.67771396e-32 -9.21804437e-10 4.24276650e-27] [-2.07580698e-64 9.21804437e-10 -4.24272038e-27] [ 9.96142663e-33 -9.21804437e-10 4.24275246e-27] [-2.07580698e-64 9.21804437e-10 -4.24272038e-27] [ 1.28449975e-32 -9.21804437e-10 4.24275347e-27] [-2.07580698e-64 9.21804437e-10 -4.24272038e-27] [ 3.09306907e-09 1.45078967e-49 -3.20788480e-32] [-3.09306907e-09 2.24458085e-34 -2.30566720e-32] [ 3.09306907e-09 7.25394834e-50 -1.60394240e-32] [-3.09306907e-09 7.25394834e-50 -1.60394240e-32] [ 3.09306907e-09 6.78778485e-64 5.50558889e-47] [-3.09306907e-09 -6.78778485e-64 -5.50558889e-47] [ 3.09306907e-09 3.62697417e-50 -8.01971200e-33] [-3.09306907e-09 -7.25394834e-50 1.60394240e-32]] stress = [-4.40708190e-11 1.90961542e-11 -7.98115853e-11 -4.65131280e-27 -5.43681710e-35 -1.20721591e-50] 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