[Pw_forum] necessare files for restart

Paolo Giannozzi giannozz at nest.sns.it
Mon Dec 11 11:35:36 CET 2006

On Dec 11, 2006, at 10:55 , Javad hashemifar wrote:

> wfcdir       CHARACTER ( by default same as outdir )
>               this directory specifies where to store files  
> generated by
>               each processor (*.wfc{N}, *.igk{N}, etc.). The idea  
> here is
>               to be able to separately store the largest files, while
>               the files necessary for restarting still go into  
> 'outdir'
>               (for now only works for stand alone PW )
> I assume that *.wfc{N} files are not required for restarting a
> converged results.

there is some confusion about the meaning of "restart".
A "restart" is performed from an interrupted or unconverged
or MD run. It  requires all files (or at last, most of them). This
is what the code attempts to do with "restart_mode='restart' ".
If you want to calculate the band structure, you need only the
self-consistent charge density and little more, and you should
not specify "restart_mode='restart' ".

Paolo Giannozzi, Democritos and University of Udine, Italy

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