[Pw_forum] oxygen pseudopotential in tio2

[Paolo Giannozzi]

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

> 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%.

so am I, but this is exactly what is happening here (I tried with  
ZrO2). For
some reason the radial grid was not written to the O.pbe-mt.UPF file  
with
sufficient accuracy. The current version of the converter from FHI  
format
seems to work properly, though.

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