Dear All, i would like to calculate the U and J for a given material Fe based. I can do LDA+U calculations without problems is such system using PW.
The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to calculate the parameter U. i have however troubles in setting the input files to do the calculations. could some examples be provided? I have also another question. In the current distribution of PW in the directory PP there is a file wannier_ham.f90. I believe it is referring to the paper: http://xxx.lanl.gov/pdf/0801.3500 The subroutines are reading wfs and eigenvalues of a given self-consistent calculation and they calculate the Hamiltonian in Wannier basis set. This gives the possibility to calculate on-site energy of given d states. If now we change the occupancy at a given site by the flag Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis set for such self-consistent calculation, the variation of eigenvalues respect to the occupations should give the U and J parameters. Is this correct? Is this the procedure used in the mentioned paper? thank you. cheers, Gianluca -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100214/0a9ca2b6/attachment.htm
