Dear Simone and Giuseppe, yes I can confirm that the +U+V code should become available soon. We are (still) working on the porting but it should not take too long.
Best, Matteo On Thu, Jun 5, 2014 at 6:10 PM, Giuseppe Mattioli < giuseppe.mattioli at ism.cnr.it> wrote: > > Dear Simone > AFAIK the DFT+U+V method (which permits to apply different U corrections > on different l channels, see, e.g., Himmetoglu, et al.; Int. J. Quantum > Chem. > 2014, 114, 14) should be available soon. Maybe Nicola and Matteo can > provide better information, if they read this post... > HTH > Giuseppe > > On Wednesday 04 June 2014 16:30:35 simone marocchi 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 > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > _______________________________________________ > 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/20140605/9f5a293d/attachment.html
