Thank you for your suggestions. Francesca
On 24 April 2014 15:22, Matteo Cococcioni <matteo at umn.edu> wrote: > 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 >> > > > _______________________________________________ > 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/b61b7e29/attachment.html
