[Wien] LDA+U problems

[Peter Blaha]

Use only positive values. Maybe the UG is not clear enough.

Am 03.12.2012 21:51, schrieb Jifeng Sun:
> Dear Dr. Fecher,
>
> Thank you for your reply. As I read from the user guide, those are the atom idexes from *.struct file. And they are positive for cubic system, negative for non-cubic system.
>
> Cheers,
> Jifeng
>
> ----- Original Message -----
> From: "Gerhard Fecher" <fecher at uni-mainz.de>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Monday, December 3, 2012 2:18:24 PM
> Subject: Re: [Wien] LDA+U problems
>
> why is your atom number negative (-4) ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> 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]&quot; im Auftrag von &quot;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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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671