[Wien] Supercell calculation with DFT+U potential

[Peter Blaha]

The files are probably correct.

The statement:  "I get lapw1 error"
is not enough. Nobody can help with such a statement.
We need more details.


Am 02.05.2023 um 08:01 schrieb Murat Aycibin:
> Dear Wien2k User
> 
> I like to perform supercell calculation with DFT+U. I have built 
> supercell of CuO and replaced one of Cu with Y. After that, I rearranged 
> case.inorb and case.indm file like following
> 
> 1  48  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
> 1 1  2                      iatom nlorb, lorb
>   2 1  2
..

>   0 0           r-index, (l,s)index
> 
> First 47 atoms are Cu and 96 atom is Y element. When ı perform SCF ı get 
> Lapw1 error. The fies are correct or what should I do?
> 
> 
> -- 
> Doc Dr. Murat Aycibin
> Mersin Universitesi
> Fizik Bolumu
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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