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: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_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 16:00:43 -67.954306 0.463351 BFGS: 1 16:00:43 -67.965907 0.448330 BFGS: 2 16:00:43 -67.997145 0.351904 BFGS: 3 16:00:43 -68.002139 0.334458 BFGS: 4 16:00:43 -68.027689 0.236625 BFGS: 5 16:00:43 -68.045124 0.228608 BFGS: 6 16:00:43 -68.055323 0.313468 BFGS: 7 16:00:43 -68.060354 0.387712 BFGS: 8 16:00:43 -68.064501 0.422311 BFGS: 9 16:00:43 -68.076116 0.475422 BFGS: 10 16:00:43 -68.090398 0.507165 BFGS: 11 16:00:43 -68.105303 0.507547 BFGS: 12 16:00:43 -68.119628 0.476539 BFGS: 13 16:00:43 -68.133666 0.416918 BFGS: 14 16:00:43 -68.147380 0.330228 BFGS: 15 16:00:43 -68.159952 0.215724 BFGS: 16 16:00:43 -68.168889 0.080636 BFGS: 17 16:00:43 -68.170698 0.098815 BFGS: 18 16:00:43 -68.172081 0.119529 BFGS: 19 16:00:43 -68.173601 0.126078 BFGS: 20 16:00:43 -68.176266 0.119849 BFGS: 21 16:00:43 -68.179017 0.098930 BFGS: 22 16:00:43 -68.180834 0.127893 BFGS: 23 16:00:43 -68.181807 0.135924 BFGS: 24 16:00:43 -68.182687 0.128964 BFGS: 25 16:00:43 -68.184063 0.103294 BFGS: 26 16:00:43 -68.185839 0.055333 BFGS: 27 16:00:43 -68.187035 0.014204 BFGS: 28 16:00:43 -68.187328 0.004738 BFGS: 29 16:00:43 -68.187353 0.001452 BFGS: 30 16:00:43 -68.187353 0.000155 BFGS: 31 16:00:43 -68.187353 0.000009 BFGS: 32 16:00:43 -68.187353 0.000002 BFGS: 33 16:00:43 -68.187353 0.000000 BFGS: 34 16:00:43 -68.187353 0.000000 Minimization converged after 34 steps. Maximum force component: 6.8585043304369986e-09 eV/Angstrom Maximum stress component: 4.914958138255592e-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 = [[4.50912286e-37 2.82085466e-01 0.00000000e+00] [0.00000000e+00 7.17914534e-01 0.00000000e+00] [5.30258155e-37 7.82085466e-01 5.00000000e-01] [0.00000000e+00 2.17914534e-01 5.00000000e-01] [5.00000000e-01 2.82085466e-01 5.00000000e-01] [5.00000000e-01 7.17914534e-01 5.00000000e-01] [5.00000000e-01 7.82085466e-01 1.27406539e-33] [5.00000000e-01 2.17914534e-01 0.00000000e+00] [2.18927815e-01 1.00000000e+00 0.00000000e+00] [7.81072185e-01 1.00000000e+00 2.65994392e-37] [2.18927815e-01 5.00000000e-01 5.00000000e-01] [7.81072185e-01 5.00000000e-01 5.00000000e-01] [7.18927815e-01 1.00000000e+00 5.00000000e-01] [2.81072185e-01 1.00000000e+00 5.00000000e-01] [7.18927815e-01 5.00000000e-01 0.00000000e+00] [2.81072185e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.546592565704813, 3.662631086007422e-55, 1.6065387921641763e-38], [-1.848956487758333e-54, 8.92169485538767, 5.87422924382263e-17], [-1.8774381943348815e-37, 3.1222236486761936e-17, 4.837252376587309]]) forces = [[ 1.42137436e-63 -6.85850433e-09 -4.51577950e-26] [-1.42137523e-63 6.85850433e-09 4.51578174e-26] [ 1.42137523e-63 -6.85850433e-09 -4.51578174e-26] [-1.42137509e-63 6.85850433e-09 4.51578137e-26] [ 3.41835159e-32 -6.85850433e-09 -4.51578025e-26] [-1.42137523e-63 6.85850433e-09 4.51578174e-26] [ 3.41835159e-32 -6.85850433e-09 -4.51578174e-26] [-1.42137523e-63 6.85850433e-09 4.51578174e-26] [-6.47576408e-09 -1.09968379e-31 -1.94807347e-47] [ 6.47576408e-09 4.27619922e-64 1.87566800e-47] [-6.47576408e-09 -4.27619922e-64 -1.87566800e-47] [ 6.47576408e-09 4.27619922e-64 1.87566800e-47] [-6.47576408e-09 -1.09968379e-31 -1.94807347e-47] [ 6.47576408e-09 4.27619922e-64 1.87566800e-47] [-6.47576408e-09 -5.49841897e-32 -1.91187074e-47] [ 6.47576408e-09 4.27619922e-64 1.87566800e-47]] stress = [-2.93371027e-010 -3.14360522e-010 -4.91495814e-010 2.41473060e-102 3.12246714e-048 1.07759046e-064] energy per atom = -4.261709585665732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0