[Pw_forum] LDA+U or GGA+U?

[GAO Zhe]

 Dear QE developer and users:
I just began to try LDA+U method in QE, by adding lda_plus_u = .true. and Hubbard_U(i) parameters to scf input file, where the U value was determined by following M.Cococcioni's thesis and Prof. Marzari's paper (PRL, 97, 103001).
However, when I check other code about this area, I found these days they are using GGA+U as well. Such like in VASP, I saw they mentioned in forum that LDA or GGA is just depends on XC in pseudo-potential. And in the case of Abinit, the official example is calculated by PBE-PAW pseudo-potential.
Therefore, I am wondering that, if I setted lda_plus_u = .true. and used GGA pseudo-potential, may I say I am using GGA+U method? Since when I tried in that way, I saw the output is as:
      LDA+U calculation, Hubbard_lmax = 2
     atomic species  L   Hubbard U  Hubbard alpha
Any suggestion is welcome. Thanks.

--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 
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