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 09:43:39 -67.954306 0.463351 BFGS: 1 09:43:40 -67.965907 0.448330 BFGS: 2 09:43:40 -67.997145 0.351904 BFGS: 3 09:43:40 -68.002139 0.334458 BFGS: 4 09:43:40 -68.027689 0.236625 BFGS: 5 09:43:40 -68.045124 0.228608 BFGS: 6 09:43:40 -68.055323 0.313468 BFGS: 7 09:43:41 -68.060354 0.387712 BFGS: 8 09:43:41 -68.064501 0.422311 BFGS: 9 09:43:41 -68.076116 0.475422 BFGS: 10 09:43:41 -68.090398 0.507165 BFGS: 11 09:43:41 -68.105303 0.507547 BFGS: 12 09:43:41 -68.119628 0.476539 BFGS: 13 09:43:41 -68.133666 0.416918 BFGS: 14 09:43:41 -68.147380 0.330228 BFGS: 15 09:43:42 -68.159952 0.215724 BFGS: 16 09:43:42 -68.168889 0.080636 BFGS: 17 09:43:42 -68.170698 0.098815 BFGS: 18 09:43:42 -68.172081 0.119529 BFGS: 19 09:43:42 -68.173601 0.126078 BFGS: 20 09:43:42 -68.176266 0.119849 BFGS: 21 09:43:42 -68.179017 0.098930 BFGS: 22 09:43:42 -68.180834 0.127893 BFGS: 23 09:43:43 -68.181807 0.135924 BFGS: 24 09:43:43 -68.182687 0.128964 BFGS: 25 09:43:43 -68.184063 0.103294 BFGS: 26 09:43:43 -68.185839 0.055333 BFGS: 27 09:43:43 -68.187035 0.014204 BFGS: 28 09:43:44 -68.187328 0.004738 BFGS: 29 09:43:44 -68.187353 0.001452 BFGS: 30 09:43:44 -68.187353 0.000155 BFGS: 31 09:43:44 -68.187353 0.000009 BFGS: 32 09:43:44 -68.187353 0.000002 BFGS: 33 09:43:44 -68.187353 0.000000 BFGS: 34 09:43:45 -68.187353 0.000000 Minimization converged after 34 steps. Maximum force component: 6.858519190078294e-09 eV/Angstrom Maximum stress component: 4.914955615142487e-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 2.82085466e-01 0.00000000e+00] [1.76324153e-38 7.17914534e-01 3.18516347e-34] [0.00000000e+00 7.82085466e-01 5.00000000e-01] [2.35098870e-38 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 9.55549040e-34] [5.00000000e-01 2.17914534e-01 2.38887260e-34] [2.18927815e-01 1.00000000e+00 0.00000000e+00] [7.81072185e-01 1.00000000e+00 0.00000000e+00] [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 6.37032694e-34] [2.81072185e-01 5.00000000e-01 6.37032694e-34]] cellpar = Cell([[5.546592565704816, 4.350546449039573e-54, -6.299529494549824e-39], [1.1186331554432817e-53, 8.921694855387665, -1.169526393727029e-17], [-5.066291661946265e-37, -6.211783131138725e-18, 4.83725237658731]]) forces = [[-8.54587897e-33 -6.85851919e-09 8.99068994e-27] [ 8.54587897e-33 6.85851919e-09 -8.99068994e-27] [ 1.28188185e-32 -6.85851919e-09 8.99068994e-27] [ 8.59945009e-63 6.85851919e-09 -8.99068994e-27] [-1.70917579e-32 -6.85851919e-09 8.99068248e-27] [ 8.59945009e-63 6.85851919e-09 -8.99068994e-27] [ 5.34117436e-33 -6.85851919e-09 8.99068994e-27] [ 8.59945009e-63 6.85851919e-09 -8.99068994e-27] [-6.47577768e-09 -1.53132277e-49 1.19247478e-31] [ 6.47577768e-09 1.53132277e-49 -1.19247478e-31] [-6.47577768e-09 -7.65661385e-50 5.96237389e-32] [ 6.47577768e-09 7.65661385e-50 -5.96237389e-32] [-6.47577768e-09 -1.53132277e-49 1.19247478e-31] [ 6.47577768e-09 1.53132277e-49 -1.19247478e-31] [-6.47577768e-09 -5.07936562e-63 7.35484931e-48] [ 6.47577768e-09 5.07936562e-63 -7.35484931e-48]] stress = [-2.93371237e-010 -3.14361124e-010 -4.91495562e-010 -3.94234751e-101 8.42597649e-048 -6.51952355e-064] energy per atom = -4.261709585665731 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0