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_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== 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 18:16:59 -365.076109 0.8095 BFGS: 1 18:16:59 -365.371414 0.2448 BFGS: 2 18:16:59 -365.421206 0.1631 BFGS: 3 18:16:59 -365.438928 0.1311 BFGS: 4 18:16:59 -365.458845 0.0867 BFGS: 5 18:16:59 -365.464845 0.0690 BFGS: 6 18:16:59 -365.467192 0.0393 BFGS: 7 18:16:59 -365.468288 0.0268 BFGS: 8 18:16:59 -365.469287 0.0245 BFGS: 9 18:16:59 -365.470152 0.0424 BFGS: 10 18:16:59 -365.471204 0.0557 BFGS: 11 18:16:59 -365.472430 0.0525 BFGS: 12 18:16:59 -365.473442 0.0306 BFGS: 13 18:16:59 -365.473860 0.0147 BFGS: 14 18:16:59 -365.473942 0.0141 BFGS: 15 18:16:59 -365.473960 0.0138 BFGS: 16 18:16:59 -365.473981 0.0134 BFGS: 17 18:16:59 -365.474024 0.0125 BFGS: 18 18:17:00 -365.474112 0.0122 BFGS: 19 18:17:00 -365.474260 0.0155 BFGS: 20 18:17:00 -365.474415 0.0128 BFGS: 21 18:17:00 -365.474491 0.0056 BFGS: 22 18:17:00 -365.474505 0.0013 BFGS: 23 18:17:00 -365.474506 0.0005 BFGS: 24 18:17:00 -365.474507 0.0002 BFGS: 25 18:17:00 -365.474507 0.0001 BFGS: 26 18:17:00 -365.474507 0.0000 BFGS: 27 18:17:00 -365.474507 0.0000 BFGS: 28 18:17:00 -365.474507 0.0000 BFGS: 29 18:17:00 -365.474507 0.0000 BFGS: 30 18:17:00 -365.474507 0.0000 Minimization converged after 30 steps. Maximum force component: 5.322246794142441e-09 eV/Angstrom Maximum stress component: 1.0779924030382883e-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([[12.47863479574126, -3.5391271602235035e-32, -1.420886560782291e-33], [-3.504478249877514e-32, 12.47863479574126, -2.30062435226144e-19], [2.0175233156694146e-32, -2.30062435226005e-19, 12.47863479574126]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.61004473e-09 4.61004473e-09 4.61004473e-09] [-4.61004473e-09 -4.61004473e-09 4.61004473e-09] [-4.61004473e-09 4.61004473e-09 -4.61004473e-09] [ 4.61004473e-09 -4.61004473e-09 -4.61004473e-09] [ 4.61004473e-09 4.61004473e-09 4.61004473e-09] [-4.61004473e-09 -4.61004473e-09 4.61004473e-09] [-4.61004473e-09 4.61004473e-09 -4.61004473e-09] [ 4.61004473e-09 -4.61004473e-09 -4.61004473e-09] [ 9.63548766e-10 9.63548766e-10 -5.32224679e-09] [-9.63548766e-10 -9.63548766e-10 -5.32224679e-09] [-9.63548766e-10 9.63548766e-10 5.32224679e-09] [ 9.63548766e-10 -9.63548766e-10 5.32224679e-09] [-5.32224679e-09 9.63548766e-10 9.63548766e-10] [-5.32224679e-09 -9.63548766e-10 -9.63548766e-10] [ 5.32224679e-09 -9.63548766e-10 9.63548766e-10] [ 5.32224679e-09 9.63548766e-10 -9.63548766e-10] [ 9.63548766e-10 -5.32224679e-09 9.63548766e-10] [-9.63548766e-10 -5.32224679e-09 -9.63548766e-10] [ 9.63548766e-10 5.32224679e-09 -9.63548766e-10] [-9.63548766e-10 5.32224679e-09 9.63548766e-10] [ 9.63548766e-10 9.63548766e-10 -5.32224679e-09] [-9.63548766e-10 -9.63548766e-10 -5.32224679e-09] [-9.63548766e-10 9.63548766e-10 5.32224679e-09] [ 9.63548766e-10 -9.63548766e-10 5.32224679e-09] [-5.32224679e-09 9.63548766e-10 9.63548766e-10] [-5.32224679e-09 -9.63548766e-10 -9.63548766e-10] [ 5.32224679e-09 -9.63548766e-10 9.63548766e-10] [ 5.32224679e-09 9.63548766e-10 -9.63548766e-10] [ 9.63548766e-10 -5.32224679e-09 9.63548766e-10] [-9.63548766e-10 -5.32224679e-09 -9.63548766e-10] [ 9.63548766e-10 5.32224679e-09 -9.63548766e-10] [-9.63548766e-10 5.32224679e-09 9.63548766e-10] [-9.18459652e-10 4.44285863e-10 5.30412569e-09] [ 9.18459652e-10 -4.44285863e-10 5.30412569e-09] [ 9.18459652e-10 4.44285863e-10 -5.30412569e-09] [-9.18459652e-10 -4.44285863e-10 -5.30412569e-09] [ 5.30412569e-09 -9.18459652e-10 4.44285863e-10] [ 5.30412569e-09 9.18459652e-10 -4.44285863e-10] [-5.30412569e-09 9.18459652e-10 4.44285863e-10] [-5.30412569e-09 -9.18459652e-10 -4.44285863e-10] [ 4.44285863e-10 5.30412569e-09 -9.18459652e-10] [-4.44285863e-10 5.30412569e-09 9.18459652e-10] [ 4.44285863e-10 -5.30412569e-09 9.18459652e-10] [-4.44285863e-10 -5.30412569e-09 -9.18459652e-10] [ 4.44285863e-10 -9.18459652e-10 5.30412569e-09] [-4.44285863e-10 9.18459652e-10 5.30412569e-09] [ 4.44285863e-10 9.18459652e-10 -5.30412569e-09] [-4.44285863e-10 -9.18459652e-10 -5.30412569e-09] [-9.18459652e-10 5.30412569e-09 4.44285863e-10] [ 9.18459652e-10 5.30412569e-09 -4.44285863e-10] [ 9.18459652e-10 -5.30412569e-09 4.44285863e-10] [-9.18459652e-10 -5.30412569e-09 -4.44285863e-10] [ 5.30412569e-09 4.44285863e-10 -9.18459652e-10] [ 5.30412569e-09 -4.44285863e-10 9.18459652e-10] [-5.30412569e-09 4.44285863e-10 9.18459652e-10] [-5.30412569e-09 -4.44285863e-10 -9.18459652e-10] [-9.18459652e-10 4.44285863e-10 5.30412569e-09] [ 9.18459652e-10 -4.44285863e-10 5.30412569e-09] [ 9.18459652e-10 4.44285863e-10 -5.30412569e-09] [-9.18459652e-10 -4.44285863e-10 -5.30412569e-09] [ 5.30412569e-09 -9.18459652e-10 4.44285863e-10] [ 5.30412569e-09 9.18459652e-10 -4.44285863e-10] [-5.30412569e-09 9.18459652e-10 4.44285863e-10] [-5.30412569e-09 -9.18459652e-10 -4.44285863e-10] [ 4.44285863e-10 5.30412569e-09 -9.18459652e-10] [-4.44285863e-10 5.30412569e-09 9.18459652e-10] [ 4.44285863e-10 -5.30412569e-09 9.18459652e-10] [-4.44285863e-10 -5.30412569e-09 -9.18459652e-10] [ 4.44285863e-10 -9.18459652e-10 5.30412569e-09] [-4.44285863e-10 9.18459652e-10 5.30412569e-09] [ 4.44285863e-10 9.18459652e-10 -5.30412569e-09] [-4.44285863e-10 -9.18459652e-10 -5.30412569e-09] [-9.18459652e-10 5.30412569e-09 4.44285863e-10] [ 9.18459652e-10 5.30412569e-09 -4.44285863e-10] [ 9.18459652e-10 -5.30412569e-09 4.44285863e-10] [-9.18459652e-10 -5.30412569e-09 -4.44285863e-10] [ 5.30412569e-09 4.44285863e-10 -9.18459652e-10] [ 5.30412569e-09 -4.44285863e-10 9.18459652e-10] [-5.30412569e-09 4.44285863e-10 9.18459652e-10] [-5.30412569e-09 -4.44285863e-10 -9.18459652e-10]] stress = [-1.07799240e-10 -1.07799240e-10 -1.07799240e-10 -7.64557005e-28 2.11083867e-34 1.15053623e-50] energy per atom = -4.457006178502434 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0