====== 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
   }