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
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jk7895
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LSDA+Uf+Ud
Last edited by jk7895 on Fri Aug 10, 2007 7:32 am, edited 1 time in total.
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admin
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LSDA+Uf+Ud
VASP allows only one LDAUL to be set for each species.
Last edited by admin on Thu Aug 16, 2007 9:47 am, edited 1 time in total.
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egillsk
LSDA+Uf+Ud
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.
Last edited by egillsk on Wed Mar 07, 2012 4:14 pm, edited 1 time in total.