Dear Francesca, there are also some tutorials on the topics linked in the webpage of QE. Probably it's worth you give them a look and try to run them in order to get familiar with the input (and with the output).
best, Matteo On Thu, Apr 24, 2014 at 2:11 PM, francesca costanzo <f.costanzo at unibo.it>wrote: > > Dear all, > I have a question concerning DFT+U approach in PW, > according to the linear response theory (Ref. PRB, 67, 153106, 2003). > I would like to set in my input for the b-NiOOH structure, > the value of U-J effective of 5.5 for Ni. > > If I understand well, I should set in the > &system section > the lda_plus_u = .true., > U_projection_type = 'atomic', > > and how I can set U-J effective=5.5 eV? > > I got confused from all the keywords in the input file descriptions. > > thank you in advance for your help. > > Francesca > > --------------------------------------------------------------------------------- > Francesca Costanzo, Ph.D > Faculty of Science, > Leiden Institute of Chemistry, > Theoretical Chemistry > Gorlaeus Laboratories > Einsteinweg 55 > 2333 CC Leiden > > --------------------------------------------------------------------------------- > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140424/c6232ad8/attachment.html
