LSDA+Uf+Ud
Posted: Fri Aug 10, 2007 7:32 am
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
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