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