[Pw_forum] GIPAW for metallic system

[Prasenjit Ghosh]

Dear Davide,

Thanks a lot.

Do you have any suggestion then on how to do nmr calculations for magnetic
systems?
Actually I want to calculate the C nmr of Pd cluster on graphene oxide.
However, the Pd cluster is magnetic.

With regards,

Prasenjit

On 12 July 2012 12:49, Davide Ceresoli <davide.ceresoli at istm.cnr.it> wrote:

> Dear Prasenjit,
>      it's not implemented yet.
>
> Davide
>
>
> On 07/12/2012 04:01 AM, Prasenjit Ghosh wrote:
> > Dear all,
> >
> > Has GIPAW been included for calculations using smearing?  Some early
> posts says
> > that it has not been done.
> >
> > I want to calculate the nmr spectra of a system which is magnetic and
> for that I
> > need to use smearing.
> >
> > So I was wondering whether in the latest version of QE, GIPAW with
> occupations
> > smearing has been implemented or not.
> >
> > With regards,
> >
> > Prasenjit
> >
> > --
> > PRASENJIT GHOSH,
> > IISER Pune,
> > First floor, Central Tower, Sai Trinity Building
> > Garware Circle, Sutarwadi, Pashan
> > Pune, Maharashtra 411021, India
> >
> > Phone: +91 (20) 2590 8203
> > Fax: +91 (20) 2589 9790
>
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>



-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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