[Pw_forum] LDA norm-conserving pseudopotential for Fe

[Paolo Giannozzi]

On Sep 22, 2011, at 16:53 , helen at fh.huji.ac.il wrote:

> My problem is the fhi2upf code doesn't  include values for principle
> number and assumes a s-p-d-f ordering, which doesn't make sense
> for Fe which doesn't have any occupied f orbitals.

I wouldn't be so sure that it doesn't make sense.  A PP for Fe could
have been generated using 4s2 4p0 3d6 4f0 states.

> Could they have used 3s3p3d3f and ignored 4s completely in the fhi
> file?

3f, unlikely, but another possibility is 3s2 3p6 3d6 4f0, with no 4s  
and 4p
states

> Is this the way the fhi2upf code is written because that is how
> fhi files are organized (only s-p-d-f ordering)?

he who originally wrote the fhi2upf converter (not myself) had to dig
into the format of the fhi file and to make some educated guess.
I have no evidence until now that those guesses were not good.

> Fritz-Haber

so YOU are from FHI, you should know what is inside those files...

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222