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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