[Wien] LDA+U problems

[Fecher, Gerhard]

why is your atom number negative (-4) ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
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====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Jifeng Sun [sun at magnet.fsu.edu]
Gesendet: Montag, 3. Dezember 2012 19:37
An: A Mailing list for WIEN2k users
Betreff: [Wien] LDA+U problems

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





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