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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

kpts set chadi-cohen, monkhorst-pack kpt grid,

  e.g. kpts = (2,2,1) or explicit list of kpts
spinpol Boolean sets whether spin-polarization is used or not.
fixmagmom float Magnetic moment of the unit cell.
fixmagmom : float
  set the magnetic moment of the unit cell. only used
  in spin polarize calculations
ft float set the Fermi temperature used in occupation smearing
xc string exchange-correlation functional
  set the exchange-correlation functional.
  one of ['PZ','VWN','PW91','PBE','RPBE','revPBE'],
dipole
  boolean
  turn 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.1383276661.txt.gz · 最終更新: 2013/11/01 12:31 by kimi
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