以前のリビジョンの文書です
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
