[Pw_forum] the code for pwscf to castep

[Wei Zhou]

yes ,my dear profesor, what you said is right, but in my understand  the
pseudo is a very complex theory,which need a long time to study it clearly,
for the time being I donnot have enough time to do this.

In fact I test the pseudo of Ba from castep to pwscf, but it donnot give a
good result, the lattic parameter is wrong a lot of for bcc Ba.
2010/4/24 Paolo Giannozzi <giannozz at democritos.it>

>
> On Mar 9, 2010, at 15:11 , Wei Zhou wrote:
>
> > -- http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities
> > there are a code which can translate the castep pseudo potential to
> > pwscf ,
> > however I found the effect does not good [...] if somebody have
> > interests
> > about it ,he can inverstigate the source code and change it to more
> > accurate.
>
> Statements like "I will do" are much more welcome than statements like
> "please someone do". Anyway: I made a quick test with two
> pseudopotentials
> for C and O and the resulting CO molecule was looking good, i.e.,
> similar to
> what one obtains with other pseudopotentials
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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>



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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