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