[Pw_forum] Hubbard U approach in PWSCF

[hanghui chen]

Dear PWSCF users,
      Maybe this question is too technical but I would like to give a try.
      There are two LSDA+U approaches in VASP. One is the so-called 'fully
localized limit' developed by Anisimov, et al. In this approach you need to
specify both U and J (two adjusting parameters). The other approach is a
simplifed one developed by Dudarev et al (PRB 57 1505, 1998) in which there
is only one parameter Ueff = U - J.
      In PWSCF we only have one adjusting parameter Hubbard_U (Hubbard_alpha
is something else). Does that mean PWSCF implements the second approach and
Hubbard_U = Ueff? However from the menu INPUT_PW.txt, the references you
give are the papers from Anisimov et al. Which approach do you implement?
      If  I want to reproduce some results from VASP calculation, shall I
turn on Hubbard_U = U-J where U and J are the input parameters in the VASP?
     Thank you very much.

Hanghui Chen
Department of Physics
Yale University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090131/2db7ccc3/attachment.html>