[Wien] LDA+U problems

[Jifeng Sun]

Dear WIEN2K users,

I am trying to run LDA+U in my system which contains Yb3+ using wien version 11.1. I followed each step in the UG on w2web and had all the required files (*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this number to 1 Ryd later on but no difference). The problem is the expected shift of the 4f orbital of Yb didn't appear. I didn't find any differences before and after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus U, but no obvious difference at all. I also checked the output files but I didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn are empty. I really want to know the exact procedure for running a LSDA+U+SOC calculation. 

Thanks for your attention. 

Here are my input file for *.inorb and *.indm.

*.inorb

 1  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  -4 1 3                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
 0.6 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

*.indm

-9.                      Emin cutoff energy
 1                       number of atoms for which density matrix is calculated
 -4  1  3      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index


Cheers,

Jifeng Sun