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
