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: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== 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 09:45:05 -46.438729 3.143691 BFGS: 1 09:45:05 -46.998054 2.682076 BFGS: 2 09:45:05 -47.558033 2.155583 BFGS: 3 09:45:05 -48.026420 1.615808 BFGS: 4 09:45:05 -48.379279 1.065736 BFGS: 5 09:45:05 -48.599940 0.750959 BFGS: 6 09:45:06 -48.688050 1.052528 BFGS: 7 09:45:06 -48.707389 1.058685 BFGS: 8 09:45:06 -48.754984 1.023225 BFGS: 9 09:45:06 -48.797362 0.972544 BFGS: 10 09:45:06 -48.836747 0.914721 BFGS: 11 09:45:06 -48.873904 0.851422 BFGS: 12 09:45:06 -48.908999 0.782657 BFGS: 13 09:45:06 -48.941916 0.707913 BFGS: 14 09:45:06 -48.972388 0.626465 BFGS: 15 09:45:06 -49.000053 0.537496 BFGS: 16 09:45:06 -49.024466 0.440142 BFGS: 17 09:45:06 -49.045099 0.333491 BFGS: 18 09:45:06 -49.061309 0.218610 BFGS: 19 09:45:06 -49.072259 0.154369 BFGS: 20 09:45:06 -49.076562 0.080779 BFGS: 21 09:45:06 -49.077290 0.070798 BFGS: 22 09:45:06 -49.078251 0.048586 BFGS: 23 09:45:06 -49.078400 0.041451 BFGS: 24 09:45:06 -49.078725 0.013566 BFGS: 25 09:45:06 -49.078774 0.005351 BFGS: 26 09:45:06 -49.078780 0.002665 BFGS: 27 09:45:06 -49.078781 0.002590 BFGS: 28 09:45:06 -49.078781 0.002434 BFGS: 29 09:45:06 -49.078782 0.002373 BFGS: 30 09:45:06 -49.078784 0.002219 BFGS: 31 09:45:06 -49.078786 0.001969 BFGS: 32 09:45:06 -49.078788 0.001179 BFGS: 33 09:45:06 -49.078789 0.000291 BFGS: 34 09:45:06 -49.078789 0.000030 BFGS: 35 09:45:06 -49.078789 0.000002 BFGS: 36 09:45:06 -49.078789 0.000000 BFGS: 37 09:45:06 -49.078789 0.000000 Minimization converged after 37 steps. Maximum force component: 2.0075285231922757e-09 eV/Angstrom Maximum stress component: 1.9791545462539592e-10 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 = [[1.17488594e-36 2.96474795e-01 0.00000000e+00] [3.04296917e-37 7.03525205e-01 1.30766045e-33] [1.86781776e-36 7.96474795e-01 5.00000000e-01] [3.29138418e-37 2.03525205e-01 5.00000000e-01] [5.00000000e-01 2.96474795e-01 5.00000000e-01] [5.00000000e-01 7.03525205e-01 5.00000000e-01] [5.00000000e-01 7.96474795e-01 2.61532091e-33] [5.00000000e-01 2.03525205e-01 3.26915114e-34] [2.10985195e-01 1.00000000e+00 2.40434900e-36] [7.89014805e-01 1.00000000e+00 0.00000000e+00] [2.10985195e-01 5.00000000e-01 5.00000000e-01] [7.89014805e-01 5.00000000e-01 5.00000000e-01] [7.10985195e-01 1.00000000e+00 5.00000000e-01] [2.89014805e-01 1.00000000e+00 5.00000000e-01] [7.10985195e-01 5.00000000e-01 0.00000000e+00] [2.89014805e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.5086691467641495, -5.834677171013747e-55, -5.234773164481363e-38], [-3.6593213033317885e-53, 9.46582112528022, -2.4241021454424973e-17], [3.654340800297421e-38, -1.3234990310427361e-17, 4.712978664334287]]) forces = [[ 7.76075503e-63 -2.00752852e-09 5.14107982e-27] [-7.76075503e-63 2.00752852e-09 -5.14107982e-27] [ 7.76075503e-63 -2.00752852e-09 5.14107982e-27] [-7.76075503e-63 2.00752852e-09 -5.14107982e-27] [ 7.76075502e-63 -2.00752852e-09 5.14107846e-27] [-7.76075504e-63 2.00752852e-09 -5.14108073e-27] [ 7.76075502e-63 -2.00752852e-09 5.14107801e-27] [-7.76075504e-63 2.00752852e-09 -5.14108164e-27] [ 1.72884662e-09 -2.03917313e-50 7.26149339e-33] [-1.72884662e-09 1.83116132e-64 1.64288681e-47] [ 1.72884662e-09 -1.78427649e-50 6.35380672e-33] [-1.72884662e-09 1.83116132e-64 1.64288681e-47] [ 1.72884662e-09 -2.03917313e-50 7.26149339e-33] [-1.72884662e-09 8.92138245e-51 -3.17690336e-33] [ 1.72884662e-09 -1.52937985e-50 5.44612004e-33] [-1.72884662e-09 7.64689925e-51 -2.72306002e-33]] stress = [-3.93063882e-11 -7.98960021e-11 1.97915455e-10 4.73022078e-27 1.42806046e-48 6.02160399e-64] energy per atom = -3.0674242901513575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0