element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:25:51 -182.308761 0.382309 BFGS: 1 15:25:51 -182.320868 0.380441 BFGS: 2 15:25:52 -182.347009 0.361055 BFGS: 3 15:25:52 -182.355555 0.346365 BFGS: 4 15:25:52 -182.378792 0.297757 BFGS: 5 15:25:52 -182.397647 0.250665 BFGS: 6 15:25:52 -182.414905 0.207037 BFGS: 7 15:25:52 -182.431264 0.188488 BFGS: 8 15:25:52 -182.446946 0.245525 BFGS: 9 15:25:52 -182.461645 0.224528 BFGS: 10 15:25:53 -182.474597 0.163840 BFGS: 11 15:25:53 -182.483470 0.118271 BFGS: 12 15:25:53 -182.489598 0.082013 BFGS: 13 15:25:53 -182.492631 0.068080 BFGS: 14 15:25:53 -182.493986 0.049456 BFGS: 15 15:25:54 -182.495022 0.037283 BFGS: 16 15:25:54 -182.495792 0.036473 BFGS: 17 15:25:54 -182.496235 0.037566 BFGS: 18 15:25:55 -182.496448 0.039353 BFGS: 19 15:25:55 -182.496613 0.040823 BFGS: 20 15:25:56 -182.496855 0.041815 BFGS: 21 15:25:56 -182.497231 0.041158 BFGS: 22 15:25:56 -182.497752 0.042483 BFGS: 23 15:25:57 -182.498394 0.039810 BFGS: 24 15:25:57 -182.499164 0.044838 BFGS: 25 15:25:57 -182.500049 0.039166 BFGS: 26 15:25:57 -182.500833 0.032159 BFGS: 27 15:25:58 -182.501218 0.018139 BFGS: 28 15:25:58 -182.501299 0.003970 BFGS: 29 15:25:58 -182.501306 0.001167 BFGS: 30 15:25:58 -182.501307 0.000655 BFGS: 31 15:25:59 -182.501307 0.000220 BFGS: 32 15:25:59 -182.501307 0.000035 BFGS: 33 15:25:59 -182.501307 0.000011 BFGS: 34 15:26:00 -182.501307 0.000007 BFGS: 35 15:26:00 -182.501307 0.000002 BFGS: 36 15:26:00 -182.501307 0.000000 BFGS: 37 15:26:00 -182.501307 0.000000 BFGS: 38 15:26:00 -182.501307 0.000000 Minimization converged after 38 steps. Maximum force component: 4.7815860981279974e-09 eV/Angstrom Maximum stress component: 4.928355209370728e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.13583382e-01] [6.66666663e-01 3.33333337e-01 6.13583382e-01] [6.66666663e-01 3.33333337e-01 3.86416618e-01] [3.33333330e-01 6.66666670e-01 3.86416618e-01] [7.59692985e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.59692992e-01 0.00000000e+00] [2.40307008e-01 2.40307015e-01 0.00000000e+00] [2.40307008e-01 3.33333361e-09 2.34539857e-36] [9.99999997e-01 2.40307015e-01 0.00000000e+00] [7.59692985e-01 7.59692992e-01 1.71540979e-36] [8.67650264e-01 7.35300537e-01 5.00000000e-01] [2.64699463e-01 1.32349736e-01 5.00000000e-01] [8.67650264e-01 1.32349736e-01 5.00000000e-01] [1.32349730e-01 2.64699469e-01 5.00000000e-01] [7.35300531e-01 8.67650270e-01 5.00000000e-01] [1.32349730e-01 8.67650270e-01 5.00000000e-01] [3.80279967e-01 3.33333361e-09 8.13257695e-01] [9.99999997e-01 3.80279974e-01 8.13257695e-01] [6.19720026e-01 6.19720033e-01 8.13257695e-01] [6.19720026e-01 3.33333361e-09 8.13257695e-01] [9.99999997e-01 6.19720033e-01 8.13257695e-01] [3.80279967e-01 3.80279974e-01 8.13257695e-01] [9.99999997e-01 3.80279974e-01 1.86742305e-01] [3.80279967e-01 3.33333361e-09 1.86742305e-01] [6.19720026e-01 6.19720033e-01 1.86742305e-01] [9.99999997e-01 6.19720033e-01 1.86742305e-01] [6.19720026e-01 3.33333361e-09 1.86742305e-01] [3.80279967e-01 3.80279974e-01 1.86742305e-01] [7.90755834e-01 5.81511678e-01 6.87649434e-01] [4.18488322e-01 2.09244166e-01 6.87649434e-01] [7.90755834e-01 2.09244166e-01 6.87649434e-01] [2.09244159e-01 4.18488328e-01 6.87649434e-01] [5.81511672e-01 7.90755841e-01 6.87649434e-01] [2.09244159e-01 7.90755841e-01 6.87649434e-01] [5.81511672e-01 7.90755841e-01 3.12350566e-01] [2.09244159e-01 4.18488328e-01 3.12350566e-01] [2.09244159e-01 7.90755841e-01 3.12350566e-01] [4.18488322e-01 2.09244166e-01 3.12350566e-01] [7.90755834e-01 5.81511678e-01 3.12350566e-01] [7.90755834e-01 2.09244166e-01 3.12350566e-01]] cellpar = Cell([[10.158102206796519, 7.96859967996706e-18, 2.010351017161067e-37], [-5.0790511033982595, 8.79717456532455, 1.74224508915124e-37], [8.873637552226089e-37, -1.3209712211592134e-36, 10.227277981282887]]) forces = [[ 3.33888738e-31 5.11796940e-46 -3.96042756e-09] [-1.25208277e-30 4.33734193e-31 -3.96042756e-09] [-6.67777475e-31 5.78312258e-31 3.96042756e-09] [-3.33888738e-31 -5.11796940e-46 3.96042756e-09] [ 1.85552749e-10 1.45558250e-28 -6.30304669e-32] [-9.27763745e-11 1.60693394e-10 2.10101556e-32] [-9.27763745e-11 -1.60693394e-10 4.20203113e-32] [-1.85552749e-10 -1.44979937e-28 -3.67220323e-48] [ 9.27763745e-11 -1.60693394e-10 -3.18246813e-48] [ 9.27763745e-11 1.60693394e-10 -2.62626946e-32] [ 8.40635503e-26 -4.78158610e-09 -1.49332357e-46] [ 4.14097503e-09 2.39079305e-09 -4.20203113e-32] [-4.14097503e-09 2.39079305e-09 -7.28626884e-48] [-1.02281543e-24 4.78158610e-09 8.40406226e-32] [-4.14097503e-09 -2.39079305e-09 -4.20203113e-32] [ 4.14097503e-09 -2.39079305e-09 8.40406226e-32] [-2.55813839e-09 -2.00588343e-27 -1.86340435e-09] [ 1.27906919e-09 -2.21541283e-09 -1.86340435e-09] [ 1.27906919e-09 2.21541283e-09 -1.86340435e-09] [ 2.55813839e-09 2.00675090e-27 -1.86340435e-09] [-1.27906919e-09 2.21541283e-09 -1.86340435e-09] [-1.27906919e-09 -2.21541283e-09 -1.86340435e-09] [ 1.27906919e-09 -2.21541283e-09 1.86340435e-09] [-2.55813839e-09 -2.00617259e-27 1.86340435e-09] [ 1.27906919e-09 2.21541283e-09 1.86340435e-09] [-1.27906919e-09 2.21541283e-09 1.86340435e-09] [ 2.55813839e-09 2.00790752e-27 1.86340435e-09] [-1.27906919e-09 -2.21541283e-09 1.86340435e-09] [-3.53632804e-25 -1.85095584e-09 3.18598848e-10] [ 1.60297478e-09 9.25477922e-10 3.18598848e-10] [-1.60297478e-09 9.25477922e-10 3.18598848e-10] [-1.91247896e-25 1.85095584e-09 3.18598848e-10] [-1.60297478e-09 -9.25477922e-10 3.18598848e-10] [ 1.60297478e-09 -9.25477922e-10 3.18598848e-10] [-1.60297478e-09 -9.25477922e-10 -3.18598848e-10] [ 2.22342410e-25 1.85095584e-09 -3.18598848e-10] [ 1.60297478e-09 -9.25477922e-10 -3.18598848e-10] [ 1.60297478e-09 9.25477922e-10 -3.18598848e-10] [ 1.91247896e-25 -1.85095584e-09 -3.18598848e-10] [-1.60297478e-09 9.25477922e-10 -3.18598848e-10]] stress = [-3.77649529e-11 -3.77649529e-11 4.92835521e-11 -2.09109049e-47 -2.71955434e-48 -3.62317278e-27] energy per atom = -4.562532671576603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0