[Pw_forum] oxygen pseudopotential in tio2
Paolo Giannozzi
giannozz at democritos.it
Tue Jun 28 13:06:51 CEST 2011
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
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