[Wannier] Error in x Wannier90

Rupsa GuhaRoy rupsaguharoy88 at gmail.com
Sat Nov 19 06:39:48 CET 2016


Dear all,

I need further help for my calculation.
I am new to wien2wannier.
Could anyone please tell me how/steps to extract
hopping parameters/tight-binding terms from case_hr.dat?

Thanks in advance.
regards,
Rupsa


On Fri, Nov 18, 2016 at 5:55 PM, Rupsa GuhaRoy <rupsaguharoy88 at gmail.com>
wrote:

> Dear all,
>
> I am trying to do a wannier fitting for a system form
> a GGA+U wien2k bandstructure calculation.
> Each step as specified in userguide is fine but the
> last step (x wannier90 -up/dn) each time it is showing the some error.
>
>  Error: *Found keyword mp_grid more than once in input file*
>
> Could anyone please help me in this case?
>
> regards,
> Rupsa
>
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