Dear Simone, WIEN2k allows using U&J for d and f simultaneously.
Bests. On Jun 4, 2014 5:31 PM, "simone marocchi" <simone.roz at gmail.com> wrote: > Dear QE users, > I am studying an organic complex with rare earth > metals (only collinear case, without spin-orbit coupling at the moment). > Some articles, as for example: > > PRB 75, 045114 (2007) > ACS Nano, 2014, 8 (5), pp 4662?4671 > > indicate that for a correct description of the rare-earth compounds > could be necessary to apply the Hubbard-U corrections both on the f and > d electrons of the same atom. If I have understood correctly, now the pw.x > code can apply > the Hubbard correction only on the electrons with the maximum l of each > atomic species (for example, in the rare-earths case the f electrons) > > In my output is written the line > > "full LDA+U calculation, Hubbard_lmax = 3" > > I would like to know if it is possible to modify the code in order to > enable the Hubbard corrections separately, both on the d and f electrons > (with different values of U and J, overall 4 parameters). > > Approximately, how much effort would require such change ? > > > Thanks for any help, > Regards > > -- > Simone Marocchi > > S3 Center, Istituto Nanoscienze, CNR > via Campi 213/A, 41125, Modena, Italy > Tel: +39 0592055585; Skype: jacobi84 > URL: http://www.nano.cnr.it > > _______________________________________________ > 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/20140606/411c8f2f/attachment.html
