[Wien] Need help ; LDA+U for Ge

[sandeep]

you may try reproducing the NiO results by Novak madsen...use userguide and
the instructions together for the selection of patameters in calculation..
it should be possible...
On 08-Jan-2016 9:00 pm, "Yongbeom Cho" <jj2928 at naver.com> wrote:

> 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 Ueff 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.
>
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