[QE-users] Wannier90_projection

[Ubaid Mohd]

Actually, I tried with an sp3 projection for 8 atoms phosphorene unit
cell (8x4=32 wannier functions and 32 or more number of bands) but after
running the exec pw2wannier90.x, *file.eig  *giving the 24 number of bands
which are less than the WFs which creating the problem for
post-processing wannierisation run.

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*


On Wed, Oct 3, 2018 at 4:50 PM Ubaid Mohd <onlymubaid at gmail.com> wrote:

> Dear user,
>  I am trying to calculate the transport properties using the wannier90
> code with quantum espresso. My system is phosphorene and I am doing
> different dopings, molecule adsorption, and heterostructure devises with
> phosphorene.
> I want to know how to choose atomic projections for supercells namely,
> pristine, doped, with a molecule and with another 2d sheet like graphene?
> How to set the number of bands in .win file?
> Thanks in advance
> Regards
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Millia Islamia University*
> *New Delhi - 110025*
>
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