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There are several versions (at least six) of the LDA/GGA+U method
and one of them is SIC, which is also called fully localized limit (FLL)
or atomic limit in the literature.
The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a
LDA/GGA+U method. This is the method of Perdew and
Dear Wien2k users,
What kind of input files can I use instead of a
file.cif in order to create the file.struct?
I've also another question about cases of different
occupancies of the same crystallographic site by different
kind of atoms. I read in the mailing list that one way to
overcome
/attachments/20111014/fa683826/attachment.htm
* use too!
Thank you so much in advance for clear explanations!
Best Regards,
Ahmad
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english!
regards
Antonio Vanderlei!
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