[Wien] Need help ; LDA+U for Ge

[Peter Blaha]

It does NOT make sense to apply U to delocalized Ge s and p states.

Some people have used it for the low lying Ge 3d states, but I doubt 
that this is the proper way to do a calculation.

Am 08.01.2016 um 16:29 schrieb Yongbeom Cho:
> Hi, all
>
> I have some questions about the orbital dependent potential.
>
> To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied.
>
> So I want to set the input file “.inorb”
>
> I had put the values that are related with orbital into the input file
> “.inorb”.
>
> I know that peripheral electrons in Ge are at 4st shall. (n=4)
>
> So 4s and 4p are considered to be applied.
>
> 1 2 0 1 ; natom nlorb lorb
>
> 0.xxx 0 ; U J
>
> And now, the energy U_eff is the problem
>
> I had read the “*Notes about constraint LDA calculations to determine U
> by**G. Madsen and P. Novak.”*
>
> But.. unfortunately I couldn’t understand it.
>
> How can I easily get the value of U for Ge on orbital dependent potential?
>
> If any further information is needed, please let me know. Thanks in advance!
>
>
>
> Best regards,
> Yongbeom Cho.
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------