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Keywords in Jacapo constructor

← Return to 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 None
pw integer planewave cutoff 350
dw integer density cutoff 350
kpts iterable sampling k-points (1,1,1)
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 'PW91'
dipole Boolean or dictionary dipole correction
nbands integer number of bands
symmetry Boolean symmetry reduction on (True) or off (False) False1)
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)

Additional keywords from source codes

  default_input = {

'atoms':,

                   'pw':,
                   'dw':,
                   'xc':,
                   'nbands':None,
                   'ft':0.1,
                   'kpts':
                   'spinpol':False,
                   'fixmagmom':None,
                   'symmetry':,
                   '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
                 }
1) probably, this is not correct. It should be True
jacapo/kwargs.1383284398.txt.gz · 最終更新: 2013/11/01 14:39 by kimi
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