Dear Erica, dear Lorenzo,
just to add to what Lorenzo said:
* as far as I know mostly the PAW coded write the pseudo-wavefunction
into the UNK files, therefore the number of nodes cannot be
reproduced in Wannier functions. At least it is true for VASP and
QuantumEspresso. The
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
Dear Erica,
I am not sure if I'm misunderstanding your question, anyway here are some
answers based on what I think you might need:
- the initial projections are generated by the interface code (e.g.
pw2wannier90) so you should try to have them printed there. Anyway, their
analytical form is
