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 > > _______________________________________________ > 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/20120712/14c867d9/attachment.htm