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 in eV 350
dw integer density cutoff in eV 350
kpts iterable sampling k-points (1,1,1)
spinpol Boolean spin-polarization is used (True) or not (False) False
fixmagmom float Magnetic moment of the unit cell. None
ft float Fermi temperature used in occupation smearing 0.1
xc string exchange-correlation functional 'PW91'
dipole Boolean or dictionary dipole correction False1)
nbands integer number of bands None
symmetry Boolean symmetry reduction on (True) or off (False) False2)
stress3) Boolean stress calculation on (True) or off (False) (False)4)
debug integer logging level 305)
  • make sure the density wave cutoff is greater than or equal to the planewave cutoff.
  • 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.
  • 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

Name Type Description Default settings
calculate_stress Boolean (This is may be 'stress'?) False
status string 'new'
pseudopotentials None
extracharge None
extpot None
fftgrid None
ascii_debug string 'Off'
ncoutput dictionary see follows
a dos dictionary Atom-projected density of state None
decoupling None
external_dipole None
convergence dictionary see follows
charge_mixing dictionary see follows
electronic_minimization dictionary see follows
occupationstatistics string 'FermiDirac'
fftgrid dictionary see follows
mdos None
psp None
  • default setting of ncoutput:
 {
  'wf':'Yes', 
  'cd':'Yes', 
  'efp':'Yes', 
  'esp':'Yes'
 }
  • default setting of convergence:
 {
  'energy':0.00001,
  'density':0.0001,
  'occupation':0.001,
  'maxsteps':None,
  'maxtime':None
 }
  • default setting of charge_mixing':
 {
  'method':'Pulay',
  'mixinghistory':10,
  'mixingcoeff':0.1,
  'precondition':'No',
  'updatecharge':'Yes'
 }
  • default setting of electronic_minimization:
 {
  'method':'eigsolve',
  'diagsperband':2
 }
  • default setting of fftgrid':
 {
  'soft':None,
  'hard':None
 }
1) This may be 'status' in the dictionary.
2) probably, this is not correct. It should be True
3) This key word is defined as calculate_stress in the source code.
4) The default setting of calculate_stress
5) This is the default setting in documentation strings. It is logging.WARN in the source.
jacapo/kwargs.txt · 最終更新: 2013/11/01 18:05 by kimi
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