[Wien] DFT+U supercell calculation

Murat Aycibin aycibin at gmail.com
Tue May 23 07:32:38 CEST 2023


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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