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| jacapo:kwargs 2020/08/18 13:33 | — 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 in eV | 350 | | ||
| - | | dw | integer | density cutoff in eV| 350 | | ||
| - | | [[jacapo:kpts]] | iterable | sampling k-points | (1,1,1) | | ||
| - | | spinpol | Boolean | spin-polarization is used (True) or not (False)| False | | ||
| - | | [[jacapo:fixmagmom]] | float | Magnetic moment of the unit cell.| None | | ||
| - | | ft | float | Fermi temperature used in occupation smearing | 0.1 | | ||
| - | | [[jacapo:xc|xc]] | string | [[jacapo:xc|exchange-correlation functional]]| 'PW91' | | ||
| - | | [[[[jacapo:dipole]] | Boolean or dictionary | dipole correction | False((This may be 'status' in the dictionary.)) | | ||
| - | | nbands | integer | number of bands | None | | ||
| - | | [[jacapo:symmetry]] | Boolean | symmetry reduction on (True) or off (False)| False((probably, this is not correct. It should be True)) | | ||
| - | | stress((This key word is defined as calculate_stress in the source code.)) | Boolean | stress calculation on (True) or off (False) | (False)((The default setting of calculate_stress)) | | ||
| - | | [[jacapo:debug]] | integer | logging level | 30((This is the default setting in documentation strings. It is logging.WARN in the source.)) | | ||
| - | |||
| - | * 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' | | ||
| - | | [[jacapo:ncoutput]] | dictionary | | [[jacapo:ncoutput|see follows]] | | ||
| - | | [[jacapo:a dos]] | dictionary | [[jacapo:a dos|Atom-projected density of state]] | None | | ||
| - | | decoupling | | | None | | ||
| - | | external_dipole | | | None | | ||
| - | | [[jacapo:convergence]] | dictionary | | [[jacapo:convergence|see follows]] | | ||
| - | | [[jacapo:charge_mixing]] | dictionary | | [[jacapo:charge_mixing|see follows]] | | ||
| - | | [[jacapo:electronic_minimization]] | dictionary | | [[jacapo:electronic_minimization|see follows]] | | ||
| - | | occupationstatistics | string | | 'FermiDirac' | | ||
| - | | [[jacapo:fftgrid]] | dictionary | | [[jacapo:fftgrid|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 | ||
| - | } | ||
