Keywords in Jacapo constructor

Keywords in documentation strings

Name	Type	Description
atoms	ASE.Atoms instance	An ase.Atoms object that will be attached to this calculator
pw	integer	planewave cutoff
dw	integer	density cutoff
kpts	iterable	sampling k-points
spinpol	Boolean	spin-polarization is used (True) or not (False)
fixmagmom	float	Magnetic moment of the unit cell.
ft	float	Fermi temperature used in occupation smearing
xc	string	exchange-correlation functional
dipole	Boolean or dictionary	dipole correction
nbands	integer	number of bands
symmetry	Boolean	symmetry reduction on (True) or off (False)
stress	Boolean	stress calculation on (True) or off (False)
debug		logging level

kpts sets chadi-cohen, monkhorst-pack kpt grid, e.g. kpts = (2,2,1) or explicit list of kpts.
fixmagmom sets the magnetic moment of the unit cell. only used in spin polarize calculations.
xc sets the exchange-correlation functional. one of ['PZ','VWN','PW91','PBE','RPBE','revPBE'],
dipole turns the dipole correction on (True) or off (False) or dictionary of parameters to fine-tune behavior

{'status':False,

  'mixpar':0.2,
  'initval':0.0,
  'adddipfield':0.0,
  'position':None}
* debug could be something like logging.DEBUG or an integer 0-50. The higher the integer, the less information you see set debug level (0 = off, 10 = extreme)

  default_input = {'atoms':None,
                   'pw':350,
                   'dw':350,
                   'xc':'PW91',
                   'nbands':None,
                   'ft':0.1,
                   'kpts':(1,1,1),
                   'spinpol':False,
                   'fixmagmom':None,
                   'symmetry':False,
                   'calculate_stress':False,
                   'dipole':{'status':False,
                             'mixpar':0.2,
                             'initval':0.0,
                             'adddipfield':0.0,
                             'position':None},
                   'status':'new',
                   'pseudopotentials':None,
                   'extracharge':None,
                   'extpot':None,
                   'fftgrid':None,
                   'ascii_debug':'Off',
                   'ncoutput':{'wf':'Yes',
                               'cd':'Yes',
                               'efp':'Yes',
                               'esp':'Yes'},
                   'ados':None,
                   'decoupling':None,
                   'external_dipole':None,
                   'convergence':{'energy':0.00001,
                                  'density':0.0001,
                                  'occupation':0.001,
                                  'maxsteps':None,
                                  'maxtime':None},
                   'charge_mixing':{'method':'Pulay',
                                    'mixinghistory':10,
                                    'mixingcoeff':0.1,
                                    'precondition':'No',
                                    'updatecharge':'Yes'},
                   'electronic_minimization':{'method':'eigsolve',
                                              'diagsperband':2},
                   'occupationstatistics':'FermiDirac',
                   'fftgrid':{'soft':None,
                              'hard':None},
                   'mdos':None,
                   'psp':None
                 }

jacapo/kwargs.1383283978.txt.gz · 最終更新: 2013/11/01 14:32 by kimi

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