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 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > > > -- > > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/a1c6f2ea/attachment.htm
