[Pw_forum] Pseudopotential for Titanium (Ti)

Paolo Giannozzi paolo.giannozzi at uniud.it
Mon Sep 30 17:21:55 CEST 2013

On Mon, 2013-09-30 at 07:08 -0700, Romeda Azeen wrote:

> the number of valence electron of Ti is set to 12, 
> but the occupation number is 11. I'm confused.

you shouldn't be. The number of valence electrons is 12,
the pseudopotential was generated on a ionic reference 
configuration with 11 valence electrons (Ti+)

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

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