[Wien] DFT+U supercell calculation

[Peter Blaha]

case.indm and inorb are not so much of a problem. Simply put for every 
Cu atom (look into your supercell struct file AFTER all 
symmetries/equivalent atoms has been found) the corresponding lines.

More complicated is to build the proper supercell struct file. CuO has 
an AFM structure and this should also be obeyed in the supercell. You 
need to label spin-up atoms and spin-dn atoms as Cu1, Cu2, .... and 
after nn/sgroup you have to generate case.inst using    instgen -ask   
providing the proper spin-up or dn configuration.

Whether Y-4d needs a U remains to be tested, most likely this is not 
very important.


Am 23.05.2023 um 07:32 schrieb Murat Aycibin:
>
> Hi all
> I want to perform supercell calculation with DFT+U. I build supercell 
> of CuO and doped it with Y. I need to arrange case.indm  and 
> case.inorb file. How i can arrange them?
> As you know that Cu has d orbital and also Y has d orbital. ı build 
> 2*1*2 supercell.
> thanks in advance
> -- 
>  Doc Dr. Murat Aycibin
> Van Yuzuncu Yil Universitesi
> Fizik Bolumu
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email:peter.blaha at tuwien.ac.at           
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