Dear Davide, thanks a lot for your answer. So, i have another question, Where I can download the SVN version of GIPAW.?
Thank again PhD std. Arles V. Gil Rebaza IFLP - Argentina 2012/12/13 Davide Ceresoli <davide.ceresoli at istm.cnr.it> > Dear Arles, > it is definitely possible. Beware that in GIPAW-4.3.1 there is > a bug with USPP and EFG. I strongly advise to use norm-conserving > pseudos and to switch off symmetry in the SCF calculation (nosym=.true.). > These problems have been solved in the current SVN version of GIPAW. > > Best wishes, > Davide > > > > On 12/13/2012 04:52 PM, Arles V. Gil Rebaza wrote: > > Dear QE users > > > > Is possible calculate the Electric Field Gradient (EFG) in metallic > compounds > > (specifically with Fe atoms) using gipaw.x code and GIPAW > pseudopotentials.?? > > In QE distribution are some examples to calculate the EFG in molecules. > This > > procedures is similar for metallic compounds or there is a different way > to > > calculated it. > > > > Best > > > > PhD std. Arles V. Gil Rebaza > > IFLP - Argentina > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121213/39e5d8f4/attachment.html