element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: SW_StillingerWeber_1985_Si__MO_405512056662_006 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:21:21 -197.028630 0.2754 BFGS: 1 14:21:21 -197.047616 0.2692 BFGS: 2 14:21:21 -197.077671 0.2451 BFGS: 3 14:21:22 -197.082564 0.2381 BFGS: 4 14:21:22 -197.098820 0.2073 BFGS: 5 14:21:22 -197.108265 0.1878 BFGS: 6 14:21:22 -197.127493 0.1492 BFGS: 7 14:21:22 -197.146207 0.1720 BFGS: 8 14:21:22 -197.164749 0.1655 BFGS: 9 14:21:22 -197.180968 0.1262 BFGS: 10 14:21:22 -197.190334 0.0447 BFGS: 11 14:21:22 -197.191391 0.0290 BFGS: 12 14:21:22 -197.191820 0.0108 BFGS: 13 14:21:22 -197.191847 0.0040 BFGS: 14 14:21:22 -197.191853 0.0003 BFGS: 15 14:21:22 -197.191853 0.0000 BFGS: 16 14:21:23 -197.191853 0.0000 BFGS: 17 14:21:23 -197.191853 0.0000 BFGS: 18 14:21:23 -197.191853 0.0000 BFGS: 19 14:21:23 -197.191853 0.0000 Minimization converged after 19 steps. Maximum force component: 4.975143007348676e-09 eV/Angstrom Maximum stress component: 1.2168133753060915e-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', '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 = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 1.51718687e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.58593436e-35] [5.00000000e-01 7.50000000e-01 3.03437374e-34] [2.11371113e-39 5.00000000e-01 2.50000000e-01] [5.39013055e-49 5.00000000e-01 7.50000000e-01] [6.83741359e-01 6.83741359e-01 6.83741359e-01] [3.16258641e-01 3.16258641e-01 6.83741359e-01] [3.16258641e-01 6.83741359e-01 3.16258641e-01] [6.83741359e-01 3.16258641e-01 3.16258641e-01] [1.83741359e-01 1.83741359e-01 8.16258641e-01] [8.16258641e-01 8.16258641e-01 8.16258641e-01] [1.83741359e-01 8.16258641e-01 1.83741359e-01] [8.16258641e-01 1.83741359e-01 1.83741359e-01] [3.16258641e-01 3.16258641e-01 3.16258641e-01] [6.83741359e-01 6.83741359e-01 3.16258641e-01] [6.83741359e-01 3.16258641e-01 6.83741359e-01] [3.16258641e-01 6.83741359e-01 6.83741359e-01] [8.16258641e-01 8.16258641e-01 1.83741359e-01] [1.83741359e-01 1.83741359e-01 1.83741359e-01] [8.16258641e-01 1.83741359e-01 8.16258641e-01] [1.83741359e-01 8.16258641e-01 8.16258641e-01] [2.74568703e-37 3.06990423e-01 1.17786472e-01] [0.00000000e+00 6.93009577e-01 1.17786472e-01] [7.56627409e-37 3.06990423e-01 8.82213528e-01] [0.00000000e+00 6.93009577e-01 8.82213528e-01] [1.17786472e-01 1.13789015e-34 3.06990423e-01] [1.17786472e-01 0.00000000e+00 6.93009577e-01] [8.82213528e-01 1.13789015e-34 3.06990423e-01] [8.82213528e-01 0.00000000e+00 6.93009577e-01] [3.06990423e-01 1.17786472e-01 0.00000000e+00] [6.93009577e-01 1.17786472e-01 5.68945077e-35] [3.06990423e-01 8.82213528e-01 3.03437374e-34] [6.93009577e-01 8.82213528e-01 3.03437374e-34] [8.06990423e-01 5.00000000e-01 3.82213528e-01] [1.93009577e-01 5.00000000e-01 3.82213528e-01] [8.06990423e-01 5.00000000e-01 6.17786472e-01] [1.93009577e-01 5.00000000e-01 6.17786472e-01] [5.00000000e-01 6.17786472e-01 1.93009577e-01] [5.00000000e-01 6.17786472e-01 8.06990423e-01] [5.00000000e-01 3.82213528e-01 1.93009577e-01] [5.00000000e-01 3.82213528e-01 8.06990423e-01] [6.17786472e-01 8.06990423e-01 5.00000000e-01] [6.17786472e-01 1.93009577e-01 5.00000000e-01] [3.82213528e-01 8.06990423e-01 5.00000000e-01] [3.82213528e-01 1.93009577e-01 5.00000000e-01]] cellpar = Cell([[10.155268172969121, 1.058078253255587e-31, -2.3097988631119583e-32], [5.996370689391516e-32, 10.155268172969121, -8.720283967557852e-18], [2.261038607037735e-32, -8.72028396755788e-18, 10.155268172969121]]) forces = [[ 2.08622241e-31 4.17244481e-32 -3.58285995e-50] [ 8.34488963e-32 -4.17244481e-32 3.58285995e-50] [-4.92739834e-64 -8.34488963e-32 7.16571990e-50] [-1.47821950e-63 -2.50346689e-31 2.14971597e-49] [-4.17244481e-32 3.58285995e-50 -4.17244481e-32] [ 4.17244481e-32 1.43314398e-49 -1.66897793e-31] [ 1.56291678e-09 1.56291678e-09 1.56291678e-09] [-1.56291678e-09 -1.56291678e-09 1.56291678e-09] [-1.56291678e-09 1.56291678e-09 -1.56291678e-09] [ 1.56291678e-09 -1.56291678e-09 -1.56291678e-09] [ 1.56291678e-09 1.56291678e-09 -1.56291678e-09] [-1.56291678e-09 -1.56291678e-09 -1.56291678e-09] [ 1.56291678e-09 -1.56291678e-09 1.56291678e-09] [-1.56291678e-09 1.56291678e-09 1.56291678e-09] [-1.56291678e-09 -1.56291678e-09 -1.56291678e-09] [ 1.56291678e-09 1.56291678e-09 -1.56291678e-09] [ 1.56291678e-09 -1.56291678e-09 1.56291678e-09] [-1.56291678e-09 1.56291678e-09 1.56291678e-09] [-1.56291678e-09 -1.56291678e-09 1.56291678e-09] [ 1.56291678e-09 1.56291678e-09 1.56291678e-09] [-1.56291678e-09 1.56291678e-09 -1.56291678e-09] [ 1.56291678e-09 -1.56291678e-09 -1.56291678e-09] [-1.04311120e-31 4.94905377e-09 -4.97514301e-09] [ 2.08622240e-32 -4.94905377e-09 -4.97514301e-09] [-4.17244481e-32 4.94905377e-09 4.97514301e-09] [ 1.04311120e-31 -4.94905377e-09 4.97514301e-09] [-4.97514301e-09 -4.24983495e-27 4.94905377e-09] [-4.97514301e-09 4.24962632e-27 -4.94905377e-09] [ 4.97514301e-09 -4.24970977e-27 4.94905377e-09] [ 4.97514301e-09 4.24977236e-27 -4.94905377e-09] [ 4.94905377e-09 -4.97514301e-09 4.27202904e-27] [-4.94905377e-09 -4.97514301e-09 4.27213335e-27] [ 4.94905377e-09 4.97514301e-09 -4.27213335e-27] [-4.94905377e-09 4.97514301e-09 -4.27202904e-27] [ 4.94905377e-09 -4.27196645e-27 4.97514301e-09] [-4.94905377e-09 -4.27221680e-27 4.97514301e-09] [ 4.94905377e-09 4.27196645e-27 -4.97514301e-09] [-4.94905377e-09 4.27230024e-27 -4.97514301e-09] [ 1.66897793e-31 -4.97514301e-09 -4.94905377e-09] [-1.66897793e-31 -4.97514301e-09 4.94905377e-09] [-8.34488963e-32 4.97514301e-09 -4.94905377e-09] [ 1.66897793e-31 4.97514301e-09 4.94905377e-09] [-4.97514301e-09 4.94905377e-09 -4.24981408e-27] [-4.97514301e-09 -4.94905377e-09 4.24981408e-27] [ 4.97514301e-09 4.94905377e-09 -4.24956374e-27] [ 4.97514301e-09 -4.94905377e-09 4.24964719e-27]] stress = [-1.21681338e-10 -1.21681338e-10 -1.21681338e-10 1.44346791e-28 -1.45521291e-59 7.23354320e-59] energy per atom = -4.286779416283973 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0