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LSDA+Uf+Ud

Posted: Fri Aug 10, 2007 7:32 am
by jk7895
I want to apply two kinds of U (f and d state) to one Metal atom at the same time... Below INCAR is correct or not ?

INCAR for (Metal)O2
. .
. .
. .

LDAU=T
LDAUTYPE=1
LDAUL=2 -1
LDAUU=3.4 0
LDAUJ=0 0
LDAUPRINT=1
LMAXMIX=4

LDAU=T
LDAUTYPE=1
LDAUL=3 -1
LDAUU=7.397 0
LDAUJ=1.109 0
LDAUPRINT=1
LMAXMIX=4

or

LDAU=T
LDAUTYPE=1
LDAUL=2 -1
LDAUU=3.4 0
LDAUJ=0 0
LDAUL=3 -1
LDAUU=7.397 0
LDAUJ=1.109 0
LDAUPRINT=1
LMAXMIX=4

LSDA+Uf+Ud

Posted: Thu Aug 16, 2007 9:47 am
by admin
VASP allows only one LDAUL to be set for each species.

LSDA+Uf+Ud

Posted: Wed Mar 07, 2012 4:14 pm
by egillsk
i am also interested in using U on more than one state (let say both p and d, or s and p). is this still not possible? i know there is at least an implementations of a DFT+U+V method in Quantum espresso (see V Leiria Campo Jr and M Cococcioni, J. Phys.: Condens. Matter (2010)). however, i would like to be able to do this in VASP. if this has been implemented, it would be great.