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	None
pw	integer	density cutoff	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⁾

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)

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
ados	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

 {
  'wf':'Yes', 
  'cd':'Yes', 
  'efp':'Yes', 
  'esp':'Yes'
 }

 {
  'energy':0.00001,
  'density':0.0001,
  'occupation':0.001,
  'maxsteps':None,
  'maxtime':None
 }

 {
  'method':'Pulay',
  'mixinghistory':10,
  'mixingcoeff':0.1,
  'precondition':'No',
  'updatecharge':'Yes'
 }

 {
  'method':'eigsolve',
  'diagsperband':2
 }

{

  '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.1383294387.txt.gz · 最終更新: 2013/11/01 17:26 by kimi