[Wannier] Recreating radial wavefunctions from pw2wannier90 or wannier90 outputs

[Lorenzo Paulatto]

On 11/3/20 7:55 AM, Erica Kotta wrote:
> The plots in xcrysden I've 
> come across only show the lowest-level orbitals for each l-value (for 
> example only 2p orbital character, even when you know that the bands of 
> interest are 3p or 4p). I thought that by getting the underlying xsf 
> numerical data or recreating the plots from the Umn/UNK files, I would 
> be able to resolve the "missing" nodes.
Hello Erica,
this is not a limitation of the wannierization method, but of the 
pseudo-potential approximation. The Wannier90 only works with what it 
gets from the total energy code.

I don't know if Wannier90 can interface with any all-electron code

In principle if you use PAW pseudopotential, or with a GIPAW-like 
method, it is possible to reconstructs the all-electron wavefunctions 
from a pseudopotential calculation, but I do not think it has ever been 
done in conjunction with wannierization.

Finally, if all you need is a pretty picture, I don't think it is worth 
it. If you need the correct all-electron wavefunction close to the core, 
I'm not sure wannierization is the best method.

cheers


-- 
Lorenzo Paulatto - Paris