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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 16:53:21 -62.383527 0.5911 BFGS: 1 16:53:21 -62.401355 0.5620 BFGS: 2 16:53:21 -62.461413 0.4051 BFGS: 3 16:53:21 -62.478476 0.3353 BFGS: 4 16:53:21 -61.634959 0.5303 BFGS: 5 16:53:21 -61.699954 0.4804 BFGS: 6 16:53:21 -61.760130 0.4483 BFGS: 7 16:53:21 -61.817813 0.4279 BFGS: 8 16:53:21 -61.873726 0.4145 BFGS: 9 16:53:21 -61.927792 0.4052 BFGS: 10 16:53:21 -61.979541 0.4119 BFGS: 11 16:53:21 -62.028323 0.4374 BFGS: 12 16:53:21 -62.073437 0.4458 BFGS: 13 16:53:21 -62.114228 0.4355 BFGS: 14 16:53:21 -62.150203 0.4043 BFGS: 15 16:53:21 -62.181225 0.3485 BFGS: 16 16:53:21 -62.207920 0.3200 BFGS: 17 16:53:21 -62.232695 0.2917 BFGS: 18 16:53:21 -62.254682 0.2767 BFGS: 19 16:53:21 -62.278517 0.2507 BFGS: 20 16:53:21 -62.978386 0.2602 BFGS: 21 16:53:21 -62.963228 0.2966 BFGS: 22 16:53:21 -62.996175 0.1897 BFGS: 23 16:53:21 -62.997166 0.1868 BFGS: 24 16:53:21 -63.003392 0.1333 BFGS: 25 16:53:21 -63.006806 0.0760 BFGS: 26 16:53:21 -63.009032 0.0367 BFGS: 27 16:53:21 -63.009162 0.0298 BFGS: 28 16:53:21 -63.009186 0.0261 BFGS: 29 16:53:21 -63.009222 0.0245 BFGS: 30 16:53:21 -63.009261 0.0269 BFGS: 31 16:53:21 -63.009394 0.0300 BFGS: 32 16:53:21 -63.009594 0.0282 BFGS: 33 16:53:21 -63.009827 0.0178 BFGS: 34 16:53:21 -63.009937 0.0079 BFGS: 35 16:53:21 -63.009956 0.0025 BFGS: 36 16:53:21 -63.009957 0.0021 BFGS: 37 16:53:21 -63.009957 0.0020 BFGS: 38 16:53:21 -63.009957 0.0019 BFGS: 39 16:53:21 -63.009957 0.0019 BFGS: 40 16:53:21 -63.009957 0.0017 BFGS: 41 16:53:21 -63.009957 0.0015 BFGS: 42 16:53:21 -63.009958 0.0011 BFGS: 43 16:53:21 -63.009958 0.0007 BFGS: 44 16:53:21 -63.009959 0.0005 BFGS: 45 16:53:21 -63.009959 0.0002 BFGS: 46 16:53:21 -63.009959 0.0001 BFGS: 47 16:53:21 -63.009959 0.0000 BFGS: 48 16:53:21 -63.009959 0.0000 BFGS: 49 16:53:21 -63.009959 0.0000 Minimization converged after 49 steps. Maximum force component: 1.5177669292817252e-09 eV/Angstrom Maximum stress component: 6.131786131159654e-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 = [[0.00000000e+00 2.60191546e-01 0.00000000e+00] [0.00000000e+00 7.39808454e-01 6.15678927e-34] [0.00000000e+00 7.60191546e-01 5.00000000e-01] [4.70197740e-38 2.39808454e-01 5.00000000e-01] [5.00000000e-01 2.60191546e-01 5.00000000e-01] [5.00000000e-01 7.39808454e-01 5.00000000e-01] [5.00000000e-01 7.60191546e-01 0.00000000e+00] [5.00000000e-01 2.39808454e-01 0.00000000e+00] [2.39236974e-01 1.00000000e+00 0.00000000e+00] [7.60763026e-01 1.00000000e+00 0.00000000e+00] [2.39236974e-01 5.00000000e-01 5.00000000e-01] [7.60763026e-01 5.00000000e-01 5.00000000e-01] [7.39236974e-01 1.00000000e+00 5.00000000e-01] [2.60763026e-01 1.00000000e+00 5.00000000e-01] [7.39236974e-01 5.00000000e-01 0.00000000e+00] [2.60763026e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.272099323172263, -1.2088358211294914e-53, -1.3163967163193143e-37], [-4.830679194262701e-53, 8.80283884720034, 6.8754911092707106e-18], [6.2755174528040515e-37, 3.939507078362912e-18, 5.005024171822189]]) forces = [[-5.94184408e-63 1.08276896e-09 8.45699893e-28] [ 5.94184403e-63 -1.08276896e-09 -8.45700315e-28] [-5.94184404e-63 1.08276896e-09 8.45700194e-28] [ 8.12295517e-33 -1.08276896e-09 -8.45699893e-28] [-5.94184408e-63 1.08276896e-09 8.45699893e-28] [ 5.94184408e-63 -1.08276896e-09 -8.45699893e-28] [-5.94184408e-63 1.08276896e-09 8.45699893e-28] [ 5.94184408e-63 -1.08276896e-09 -8.45699893e-28] [-1.51776693e-09 -1.89680366e-51 -2.40983148e-33] [ 1.51776693e-09 -3.41424659e-51 -4.33769667e-33] [-1.51776693e-09 -1.89680366e-51 -2.40983148e-33] [ 1.51776693e-09 -3.48007676e-63 -3.78973020e-47] [-1.51776693e-09 -2.84520549e-51 -3.61474722e-33] [ 1.51776693e-09 -7.58721465e-52 -9.63932592e-34] [-1.51776693e-09 -3.03488586e-51 -3.85573037e-33] [ 1.51776693e-09 -7.58721465e-52 -9.63932592e-34]] stress = [ 2.38635332e-10 -6.13178613e-10 5.34371925e-10 3.25319405e-25 3.04643965e-47 9.69521727e-63] energy per atom = -3.938122463053659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0