WAVECAR: Difference between revisions

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The WAVECAR file
The WAVECAR file is a binary file containing the following data:
 
      NBAND      number of bands
      ENCUTI      'initial' cut-off energy
      AX          'initial' basis vectors defining the supercell
      CELEN      ('initial') eigenvalues
      FERWE      ('initial') Fermi-weights
      CPTWFP      ('initial') wavefunctions
 
Usually {{FILE|WAVECAR}} provides excellent starting wavefunctions for a continuation job. For dynamic simulation ({{TAG|IBRION}}=0) the wavefunctions in the file are usually those predicted for the next step: i.e. the file is compatible with {{FILE|CONTCAR}}. The {{FILE|WAVECAR}}, {{FILE|CHGCAR}} and the {{FILE|CONTCAR}} file can be used consistently for a molecular dynamics continuation job. For static calculations and relaxations ({{TAG|IBRION}}=-1,1,2) the written wavefunctions are the solution of the KS-equations for the last step. It is possible to avoid, that the {{FILE|WAVECAR}} is written out by setting
 
LWAVE  =  .FALSE.
 
in the {{FILE|INCAR}} file.
 
Mind: For dynamic simulations ({{TAG|IBRION}}=0) the {{FILE|WAVECAR}} file contains predicted wavefunctions compatible with {{FILE|CONTCAR}}. If you want to use the wavefunctions for additional calculations, first copy {{FILE|CONTCAR}} to {{FILE|POSCAR}} and make another static ({{TAG|ISTART}}=1; {{TAG|NSW}}=0) continuation run with {{TAG|ICHARG}}=1.


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Revision as of 11:51, 6 June 2012

The WAVECAR file is a binary file containing the following data:

     NBAND       number of bands
     ENCUTI      'initial' cut-off energy
     AX          'initial' basis vectors defining the supercell
     CELEN       ('initial') eigenvalues
     FERWE       ('initial') Fermi-weights
     CPTWFP      ('initial') wavefunctions

Usually WAVECAR provides excellent starting wavefunctions for a continuation job. For dynamic simulation (IBRION=0) the wavefunctions in the file are usually those predicted for the next step: i.e. the file is compatible with CONTCAR. The WAVECAR, CHGCAR and the CONTCAR file can be used consistently for a molecular dynamics continuation job. For static calculations and relaxations (IBRION=-1,1,2) the written wavefunctions are the solution of the KS-equations for the last step. It is possible to avoid, that the WAVECAR is written out by setting

LWAVE  =  .FALSE.

in the INCAR file.

Mind: For dynamic simulations (IBRION=0) the WAVECAR file contains predicted wavefunctions compatible with CONTCAR. If you want to use the wavefunctions for additional calculations, first copy CONTCAR to POSCAR and make another static (ISTART=1; NSW=0) continuation run with ICHARG=1.


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