[Wien] Need help ; LDA+U for Ge

[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 Ueff is the problem
I had read the “Notes about constraint LDA
calculations to determine U by G. Madsen and P. Novak.”<span lang="EN-US" style="font-family:
"Times New Roman",serif">
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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