[Pw_forum] oxygen pseudopotential in tio2

[Paolo Giannozzi]

On Jun 28, 2011, at 3:27 , Deyu Lu wrote:

> There seems to be a bug in the <PP_HEADER> section of O.pbe-mt.UPF,
> where Max angular momentum component is set to 1 instead of 2.

this should be correct: the projectors have a maximum angular  
componente l=1,
while l=2 is in the local part only

> In the end, I was quite confused about the fact that a very small  
> change in
> the mesh (<5d-3 max at 80 a.u.) can cause a difference in the  
> lattice constant by 1%.

interesting...

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