Thanks Davide.<br><br>Let me try out your suggestion.<br><br>With regards,<br><br>Prasenjit<br><br><div class="gmail_quote">On 13 July 2012 13:01, Davide Ceresoli <span dir="ltr"><<a href="mailto:davide.ceresoli@istm.cnr.it" target="_blank">davide.ceresoli@istm.cnr.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Prasenjit,<br>
not easy. Are you using only one k-point? could<br>
you try to restart PW with occupations='fixed' or<br>
occupations='from_input'?<br>
<br>
Davide<br>
<div class="im"><br>
<br>
<br>
On 07/12/2012 02:52 PM, Prasenjit Ghosh wrote:<br>
> Dear Davide,<br>
><br>
> Thanks a lot.<br>
><br>
> Do you have any suggestion then on how to do nmr calculations for magnetic systems?<br>
> Actually I want to calculate the C nmr of Pd cluster on graphene oxide. However,<br>
> the Pd cluster is magnetic.<br>
><br>
> With regards,<br>
><br>
> Prasenjit<br>
><br>
> On 12 July 2012 12:49, Davide Ceresoli <<a href="mailto:davide.ceresoli@istm.cnr.it">davide.ceresoli@istm.cnr.it</a><br>
</div><div><div class="h5">> <mailto:<a href="mailto:davide.ceresoli@istm.cnr.it">davide.ceresoli@istm.cnr.it</a>>> wrote:<br>
><br>
> Dear Prasenjit,<br>
> it's not implemented yet.<br>
><br>
> Davide<br>
><br>
><br>
> On 07/12/2012 04:01 AM, Prasenjit Ghosh wrote:<br>
> > Dear all,<br>
> ><br>
> > Has GIPAW been included for calculations using smearing? Some early<br>
> posts says<br>
> > that it has not been done.<br>
> ><br>
> > I want to calculate the nmr spectra of a system which is magnetic and for<br>
> that I<br>
> > need to use smearing.<br>
> ><br>
> > So I was wondering whether in the latest version of QE, GIPAW with<br>
> occupations<br>
> > smearing has been implemented or not.<br>
> ><br>
> > With regards,<br>
> ><br>
> > Prasenjit<br>
> ><br>
> > --<br>
> > PRASENJIT GHOSH,<br>
> > IISER Pune,<br>
> > First floor, Central Tower, Sai Trinity Building<br>
> > Garware Circle, Sutarwadi, Pashan<br>
> > Pune, Maharashtra 411021, India<br>
> ><br>
> > Phone: +91 (20) 2590 8203<br>
> > Fax: +91 (20) 2589 9790<br>
><br>
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><br>
><br>
><br>
><br>
> --<br>
> PRASENJIT GHOSH,<br>
> IISER Pune,<br>
> First floor, Central Tower, Sai Trinity Building<br>
> Garware Circle, Sutarwadi, Pashan<br>
> Pune, Maharashtra 411021, India<br>
><br>
> Phone: +91 (20) 2590 8203<br>
> Fax: +91 (20) 2589 9790<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>IISER Pune,<br>First floor, Central Tower, Sai Trinity Building<br>Garware Circle, Sutarwadi, Pashan<br>Pune, Maharashtra 411021, India<br>
<br>Phone: +91 (20) 2590 8203<br>Fax: +91 (20) 2589 9790<br>