| 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
}
