[Pw_forum] norm conserving pseudopotential with multiple projectors and semicores

[Emine Kucukbenli]

Dear all,
Sorry if you have already received this,
===========
Dear Sangkook Choi,
Please sign your posts with your name and affiliation.
You can find the information you need in the INPUT_LD1.* file in the
Doc directory.
> 1) is it possible to generate norm conserving pseudopotentials with multiple
> projectors, and semicores by LD1?

As far as I know, NC with multiple projectors correspond to
pseudotype=2. "Semicore is tricky. Please read carefully the
documentation on how to generate
PP in atomic_doc/pseudo-gen.tex" quoting from P. Giannozzi.

2)nns is the principal quantum number in the "pseudo" atom. You can
double check with this: number of nodes=nns-lls-1
In your case for nns: 5s=>1, 5p=>2, 5d=>3, 6s=>2,6p=>3

hope this helps,
emine kucukbenli, phd student, sissa, italy.




----------------------------------------------------------------
   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/