http://qe-forge.org/gf/project/qe-gipaw/scmsvn/?action=AccessInfo
On 12/14/2012 02:11 AM, Arles V. Gil Rebaza wrote: > 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 > <mailto: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 <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > ###---------> Arles V. <---------### -- +--------------------------------------------------------------+ Davide Ceresoli CNR Institute of Molecular Science and Technology (CNR-ISTM) c/o University of Milan, via Golgi 19, 20133 Milan, Italy Email: davide.ceresoli at istm.cnr.it Phone: +39-02-50314276, +39-347-1001570 (mobile) Skype: dceresoli +--------------------------------------------------------------+