[Wannier] Ask for help about wannier90

[E. H. Smith]

Follow this procedure:
1. Make a directory with your VASP input files. Run VASP with
LWANNIER90=.TRUE.
2. Modify with seedname.win file (which will have been written for you).
For some reason I don't understand, the seedname.win file is written
slightly incorrectly. You have to change
 num_wann =    32 !where I use 32 as an example; this value will be written
by VASP
to
num_bands= 32 !i.e. the number that was written for num_wann
num_wann = N !for N the number of projections you want. e.g. if you want
the p projectors for a two-atom basis, num_wann would be 6.
Continue modifying seedname.win with any other parameters you want.
3. Continue with wannier90 calculations.

Cheers.



On Fri, Nov 8, 2013 at 4:34 AM, dwz <dwz4587 at 163.com> wrote:

> To those who may care :
> Hi there, the wannier-request system told me that I can mail you to post ,
> I am not sure whether it is a proper way to ask for help of debug . If not
> ,it will be appreciated ur telling me  the right way.
> I am using the Vasp2wannier function , which is based on the link between
> w90 and recompiled vasp, *LWANNIER90_RUN* tag in Vasp's INCAR file  boot
> wannier_run and generate the wannier.min file, which is consistent with
> the CONTCAR and KPOINTS file . But it is known that VASP is unable to write
> PROJETION blocks in the wannier.win file , so I have to add it mannually .
> But rerun of VASP(set *LWANNIER90* = .TRUE in INCAR this time ) with
> projection included wannier.win always fails . The wannier.wout reports : *param_get_projections:
> Fewer projections defined than the number of Wannier functions requested . *
> Projection block is necessary for the generation fo AMM file .
> So ,how to handle this problem ?
> Any response will be appreciated .
>
> Best wishes
> Yours
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/wannier/attachments/20131108/f6130cd1/attachment-0001.htm