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Keywords in Jacapo constructor

Keywords in documentation strings

Name Type Description Default settings
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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