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.