[Pw_forum] Fwd: Full LDA+U calculation on orbitals with different orbital angular momentum l

[Giuseppe Mattioli]

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


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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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