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| jacapo:kwargs 2013/11/01 14:42 | — 現在 | ||
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| - | ====== Keywords in Jacapo constructor ====== | ||
| - | ← Return to [[seminar:ase3jacapo|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 | | ||
| - | | [[jacapo:kpts]] | iterable | sampling k-points | (1,1,1) | | ||
| - | | spinpol | Boolean | spin-polarization is used (True) or not (False)| | | ||
| - | | [[jacapo:fixmagmom]] | float | Magnetic moment of the unit cell.| | | ||
| - | | ft | float | Fermi temperature used in occupation smearing | | | ||
| - | | [[jacapo:xc]] | string | exchange-correlation functional| 'PW91' | | ||
| - | | [[[[jacapo:dipole]] | Boolean or dictionary | dipole correction | | | ||
| - | | nbands | integer | number of bands | | | ||
| - | | symmetry | Boolean | symmetry reduction on (True) or off (False)| False((probably, this is not correct. It should be True)) | | ||
| - | | stress | Boolean | stress calculation on (True) or off (False) | | | ||
| - | | [[jacapo: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 | ||
| - | } | ||
