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
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