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.



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