[xcrysden] Queries about orbital plotting in xcrysden

[Gavin Abo]

I don't have much experience with Wannier calculations. So I don't have 
an answer for that.  Perhaps, one of the others in the list will be able 
to provide an answer for that.

However, if you think the problem comes from a dangling atom, you may 
want to read the discussion to see if it helps or not on the webpage at:

https://github.com/quanshengwu/wannier_tools/issues/31


On 7/18/2020 3:59 AM, shadab wrote:
> Hi,
>
> I did a Wannier90 calculation from Wien2k DFT calculations for Bi2Se3. 
> I was trying to plot the px, py, pz orbitals for Bi and Se atoms in 
> the unit cell using the xsf files generated from the Wannier90 
> calculations. Xcrysden is plotting my orbitals outside the unit cell 
> for some of the atoms (see the attached figure showing px orbital of 
> Bi atom plotted outside the primitive unit cell). How can I plot it 
> inside the unit cell lying on one of the Bi atom?
>
> Thanks
>
> Regards,