Dear Dr. Costanzo, you can set U by using Hubbard_U(i), (i=1,ntyp) in the 'system' namelist:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3120527 The details on what is U are in this paper: PRB 71, 035105 (2005) (see lda_plus_u_kind in PW input docs). Hope this helps, kind regards, Pietro On 04/24/2014 02:11 PM, francesca costanzo 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 > -- Pietro Bonfa' - PhD student Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" Viale delle Scienze 7A 43124 Parma - Italy
