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