PBE + U

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MCV
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PBE + U

#1 Post by MCV » Wed Dec 17, 2014 7:54 pm

Hi,

I'd like to make a PBE calculation with the Hubbard correction. All I found in the manual concern LDA+U and LSDA+U calculations. Could anyone tell me how to do it with a GGA functional ?

Thanks a lot.

Cheers,
MCV
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admin
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Re: PBE + U

#2 Post by admin » Thu Dec 18, 2014 1:04 pm

Use a GGA pseudopotential and set U parameters in INCAR.
Cf. http://cms.mpi.univie.ac.at/vasp-forum/ ... E+U+#p4429
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