以前のリビジョンの文書です


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 sets whether spin-polarization is used or not.
fixmagmom float Magnetic moment of the unit cell.
ft float set the Fermi temperature used in occupation smearing
xc string exchange-correlation functional
dipole Boolean or dictionary

* 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}
nbands : integer
  set the number of bands
symmetry : Boolean
  Turn symmetry reduction on (True) or off (False)
stress : Boolean
  Turn stress calculation on (True) or off (False)
debug : level for logging
  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.1383283596.txt.gz · 最終更新: 2013/11/01 14:26 by kimi
www.chimeric.de Creative Commons License Valid CSS Driven by DokuWiki do yourself a favour and use a real browser - get firefox!! Recent changes RSS feed Valid XHTML 1.0