[Wannier] NBANDS Problem

[Aron Szabo]

Dear Abdul,

The number of bands has to be an integer multiple of the number of cores 
you are using (or of NPAR, but it does not work with wannier as far as I 
know). So, if you used 64 bands for the scf calculation, then use 64 
cores (or 32, or 16...) for the wannier part. Otherwise VASP will 
increase the number of bands to the to the smallest integer multiple of 
the number of cores that is larger or equal than the specified value in 
the INCAR or the one read in from the WAVECAR file.

Best,
Aron

On 04/24/2018 07:32 AM, Abdul Jalil wrote:
> Dear Users:
> While performing the calculation of wannier-vasp we usually got this 
> message the number of NBANDS changes,in this case we have to perform 
> calculations again on suggested NBANDS values?
>  -----------------------------------------------------------------------------
>
> |      The number of bands has been changed from the values supplied  
>         |
> |      in the INCAR file. This is a result of running the parallel 
> version.   |
> |      The orbitals not found in the WAVECAR file will be initialized 
> with    |
> |      random numbers, which is usually adequate. For correlated      
>         |
> |      calculations, however, you should redo the groundstate 
> calculation.    |
> |      I found NBANDS    =       64  now  NBANDS  =  112              
>      |
> |                    |
>  -----------------------------------------------------------------------------
>
>
> --
>
>     Best Regards
>     Abdul Jalil
>     PhD Student
>     Department of Material Science & Engineering
>     University of Science and Technology <http://www.ustc.edu.cn>
>
>
>
>
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