[Pw_forum] GIPAW for metallic system

[Davide Ceresoli]

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