[Pw_forum] GIPAW for metallic system

[Prasenjit Ghosh]

Thanks Davide.

Let me try out your suggestion.

With regards,

Prasenjit

On 13 July 2012 13:01, Davide Ceresoli <davide.ceresoli at istm.cnr.it> wrote:

> Dear Prasenjit,
>      not easy. Are you using only one k-point? could
> you try to restart PW with occupations='fixed' or
> occupations='from_input'?
>
> Davide
>
>
>
> On 07/12/2012 02:52 PM, Prasenjit Ghosh wrote:
> > 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
> > <mailto: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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-- 
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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