element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: SW_StillingerWeber_1985_Si__MO_405512056662_006 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:17:47 -341.925710 0.7582 BFGS: 1 18:17:47 -342.193515 0.2599 BFGS: 2 18:17:47 -342.247872 0.1543 BFGS: 3 18:17:47 -342.263072 0.1284 BFGS: 4 18:17:47 -342.283480 0.0822 BFGS: 5 18:17:47 -342.289365 0.0682 BFGS: 6 18:17:47 -342.291744 0.0416 BFGS: 7 18:17:47 -342.292818 0.0260 BFGS: 8 18:17:48 -342.293775 0.0234 BFGS: 9 18:17:48 -342.294534 0.0356 BFGS: 10 18:17:48 -342.295427 0.0496 BFGS: 11 18:17:48 -342.296529 0.0512 BFGS: 12 18:17:48 -342.297595 0.0354 BFGS: 13 18:17:48 -342.298157 0.0142 BFGS: 14 18:17:48 -342.298299 0.0133 BFGS: 15 18:17:48 -342.298325 0.0130 BFGS: 16 18:17:48 -342.298340 0.0128 BFGS: 17 18:17:48 -342.298368 0.0123 BFGS: 18 18:17:48 -342.298422 0.0113 BFGS: 19 18:17:48 -342.298530 0.0128 BFGS: 20 18:17:48 -342.298681 0.0135 BFGS: 21 18:17:48 -342.298800 0.0085 BFGS: 22 18:17:48 -342.298839 0.0028 BFGS: 23 18:17:49 -342.298844 0.0008 BFGS: 24 18:17:49 -342.298844 0.0004 BFGS: 25 18:17:49 -342.298845 0.0002 BFGS: 26 18:17:49 -342.298845 0.0000 BFGS: 27 18:17:49 -342.298845 0.0000 BFGS: 28 18:17:49 -342.298845 0.0000 BFGS: 29 18:17:50 -342.298845 0.0000 BFGS: 30 18:17:50 -342.298845 0.0000 BFGS: 31 18:17:50 -342.298845 0.0000 Minimization converged after 31 steps. Maximum force component: 4.783945593833663e-09 eV/Angstrom Maximum stress component: 1.0329164570762932e-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', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10813427 0.10813427 0.10813427] [0.89186573 0.89186573 0.10813427] [0.89186573 0.10813427 0.89186573] [0.10813427 0.89186573 0.89186573] [0.60813427 0.60813427 0.60813427] [0.39186573 0.39186573 0.60813427] [0.39186573 0.60813427 0.39186573] [0.60813427 0.39186573 0.39186573] [0.06777681 0.06777681 0.28950756] [0.93222319 0.93222319 0.28950756] [0.93222319 0.06777681 0.71049244] [0.06777681 0.93222319 0.71049244] [0.28950756 0.06777681 0.06777681] [0.28950756 0.93222319 0.93222319] [0.71049244 0.93222319 0.06777681] [0.71049244 0.06777681 0.93222319] [0.06777681 0.28950756 0.06777681] [0.93222319 0.28950756 0.93222319] [0.06777681 0.71049244 0.93222319] [0.93222319 0.71049244 0.06777681] [0.56777681 0.56777681 0.78950756] [0.43222319 0.43222319 0.78950756] [0.43222319 0.56777681 0.21049244] [0.56777681 0.43222319 0.21049244] [0.78950756 0.56777681 0.56777681] [0.78950756 0.43222319 0.43222319] [0.21049244 0.43222319 0.56777681] [0.21049244 0.56777681 0.43222319] [0.56777681 0.78950756 0.56777681] [0.43222319 0.78950756 0.43222319] [0.56777681 0.21049244 0.43222319] [0.43222319 0.21049244 0.56777681] [0.52213109 0.86723922 0.73554299] [0.47786891 0.13276078 0.73554299] [0.47786891 0.86723922 0.26445701] [0.52213109 0.13276078 0.26445701] [0.73554299 0.52213109 0.86723922] [0.73554299 0.47786891 0.13276078] [0.26445701 0.47786891 0.86723922] [0.26445701 0.52213109 0.13276078] [0.86723922 0.73554299 0.52213109] [0.13276078 0.73554299 0.47786891] [0.86723922 0.26445701 0.47786891] [0.13276078 0.26445701 0.52213109] [0.86723922 0.52213109 0.73554299] [0.13276078 0.47786891 0.73554299] [0.86723922 0.47786891 0.26445701] [0.13276078 0.52213109 0.26445701] [0.52213109 0.73554299 0.86723922] [0.47786891 0.73554299 0.13276078] [0.47786891 0.26445701 0.86723922] [0.52213109 0.26445701 0.13276078] [0.73554299 0.86723922 0.52213109] [0.73554299 0.13276078 0.47786891] [0.26445701 0.86723922 0.47786891] [0.26445701 0.13276078 0.52213109] [0.02213109 0.36723922 0.23554299] [0.97786891 0.63276078 0.23554299] [0.97786891 0.36723922 0.76445701] [0.02213109 0.63276078 0.76445701] [0.23554299 0.02213109 0.36723922] [0.23554299 0.97786891 0.63276078] [0.76445701 0.97786891 0.36723922] [0.76445701 0.02213109 0.63276078] [0.36723922 0.23554299 0.02213109] [0.63276078 0.23554299 0.97786891] [0.36723922 0.76445701 0.97786891] [0.63276078 0.76445701 0.02213109] [0.36723922 0.02213109 0.23554299] [0.63276078 0.97786891 0.23554299] [0.36723922 0.97786891 0.76445701] [0.63276078 0.02213109 0.76445701] [0.02213109 0.23554299 0.36723922] [0.97786891 0.23554299 0.63276078] [0.97786891 0.76445701 0.36723922] [0.02213109 0.76445701 0.63276078] [0.23554299 0.36723922 0.02213109] [0.23554299 0.63276078 0.97786891] [0.76445701 0.36723922 0.97786891] [0.76445701 0.63276078 0.02213109]] cellpar = Cell([[12.478634795963039, -2.1458040890419904e-32, 7.174275069952638e-33], [2.048251122923566e-33, 12.478634795963039, -1.4945703286678223e-19], [-7.76611119254086e-33, -1.4945703286656352e-19, 12.478634795963039]]) forces = [[ 4.10162798e-31 4.61433147e-31 4.61433147e-31] [ 4.10162798e-31 4.10162798e-31 4.10162798e-31] [ 3.06369290e-09 3.06369290e-09 3.06369290e-09] [-3.06369290e-09 -3.06369290e-09 3.06369290e-09] [-3.06369290e-09 3.06369290e-09 -3.06369290e-09] [ 3.06369290e-09 -3.06369290e-09 -3.06369290e-09] [ 3.06369290e-09 3.06369290e-09 3.06369290e-09] [-3.06369290e-09 -3.06369290e-09 3.06369290e-09] [-3.06369290e-09 3.06369290e-09 -3.06369290e-09] [ 3.06369290e-09 -3.06369290e-09 -3.06369290e-09] [ 2.70875880e-09 2.70875880e-09 -1.98679057e-09] [-2.70875880e-09 -2.70875880e-09 -1.98679057e-09] [-2.70875880e-09 2.70875880e-09 1.98679057e-09] [ 2.70875880e-09 -2.70875880e-09 1.98679057e-09] [-1.98679057e-09 2.70875880e-09 2.70875880e-09] [-1.98679057e-09 -2.70875880e-09 -2.70875880e-09] [ 1.98679057e-09 -2.70875880e-09 2.70875880e-09] [ 1.98679057e-09 2.70875880e-09 -2.70875880e-09] [ 2.70875880e-09 -1.98679057e-09 2.70875880e-09] [-2.70875880e-09 -1.98679057e-09 -2.70875880e-09] [ 2.70875880e-09 1.98679057e-09 -2.70875880e-09] [-2.70875880e-09 1.98679057e-09 2.70875880e-09] [ 2.70875880e-09 2.70875880e-09 -1.98679057e-09] [-2.70875880e-09 -2.70875880e-09 -1.98679057e-09] [-2.70875880e-09 2.70875880e-09 1.98679057e-09] [ 2.70875880e-09 -2.70875880e-09 1.98679057e-09] [-1.98679057e-09 2.70875880e-09 2.70875880e-09] [-1.98679057e-09 -2.70875880e-09 -2.70875880e-09] [ 1.98679057e-09 -2.70875880e-09 2.70875880e-09] [ 1.98679057e-09 2.70875880e-09 -2.70875880e-09] [ 2.70875880e-09 -1.98679057e-09 2.70875880e-09] [-2.70875880e-09 -1.98679057e-09 -2.70875880e-09] [ 2.70875880e-09 1.98679057e-09 -2.70875880e-09] [-2.70875880e-09 1.98679057e-09 2.70875880e-09] [-4.82953814e-10 -4.78394559e-09 2.48532636e-09] [ 4.82953814e-10 4.78394559e-09 2.48532636e-09] [ 4.82953814e-10 -4.78394559e-09 -2.48532636e-09] [-4.82953814e-10 4.78394559e-09 -2.48532636e-09] [ 2.48532636e-09 -4.82953814e-10 -4.78394559e-09] [ 2.48532636e-09 4.82953814e-10 4.78394559e-09] [-2.48532636e-09 4.82953814e-10 -4.78394559e-09] [-2.48532636e-09 -4.82953814e-10 4.78394559e-09] [-4.78394559e-09 2.48532636e-09 -4.82953814e-10] [ 4.78394559e-09 2.48532636e-09 4.82953814e-10] [-4.78394559e-09 -2.48532636e-09 4.82953814e-10] [ 4.78394559e-09 -2.48532636e-09 -4.82953814e-10] [-4.78394559e-09 -4.82953814e-10 2.48532636e-09] [ 4.78394559e-09 4.82953814e-10 2.48532636e-09] [-4.78394559e-09 4.82953814e-10 -2.48532636e-09] [ 4.78394559e-09 -4.82953814e-10 -2.48532636e-09] [-4.82953814e-10 2.48532636e-09 -4.78394559e-09] [ 4.82953814e-10 2.48532636e-09 4.78394559e-09] [ 4.82953814e-10 -2.48532636e-09 -4.78394559e-09] [-4.82953814e-10 -2.48532636e-09 4.78394559e-09] [ 2.48532636e-09 -4.78394559e-09 -4.82953814e-10] [ 2.48532636e-09 4.78394559e-09 4.82953814e-10] [-2.48532636e-09 -4.78394559e-09 4.82953814e-10] [-2.48532636e-09 4.78394559e-09 -4.82953814e-10] [-4.82953814e-10 -4.78394559e-09 2.48532636e-09] [ 4.82953814e-10 4.78394559e-09 2.48532636e-09] [ 4.82953814e-10 -4.78394559e-09 -2.48532636e-09] [-4.82953814e-10 4.78394559e-09 -2.48532636e-09] [ 2.48532636e-09 -4.82953814e-10 -4.78394559e-09] [ 2.48532636e-09 4.82953814e-10 4.78394559e-09] [-2.48532636e-09 4.82953814e-10 -4.78394559e-09] [-2.48532636e-09 -4.82953814e-10 4.78394559e-09] [-4.78394559e-09 2.48532636e-09 -4.82953814e-10] [ 4.78394559e-09 2.48532636e-09 4.82953814e-10] [-4.78394559e-09 -2.48532636e-09 4.82953814e-10] [ 4.78394559e-09 -2.48532636e-09 -4.82953814e-10] [-4.78394559e-09 -4.82953814e-10 2.48532636e-09] [ 4.78394559e-09 4.82953814e-10 2.48532636e-09] [-4.78394559e-09 4.82953814e-10 -2.48532636e-09] [ 4.78394559e-09 -4.82953814e-10 -2.48532636e-09] [-4.82953814e-10 2.48532636e-09 -4.78394559e-09] [ 4.82953814e-10 2.48532636e-09 4.78394559e-09] [ 4.82953814e-10 -2.48532636e-09 -4.78394559e-09] [-4.82953814e-10 -2.48532636e-09 4.78394559e-09] [ 2.48532636e-09 -4.78394559e-09 -4.82953814e-10] [ 2.48532636e-09 4.78394559e-09 4.82953814e-10] [-2.48532636e-09 -4.78394559e-09 4.82953814e-10] [-2.48532636e-09 4.78394559e-09 -4.82953814e-10]] stress = [-1.03291646e-10 -1.03291646e-10 -1.03291646e-10 7.45131330e-28 2.11083867e-34 -5.24773766e-52] energy per atom = -4.174376153878606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0