I want to study Gd in Fe matrix. How to specify LDAUL , LDAUU and LDAUJ terms in the INCAR file ?
For Fe, 3d-orbital is important, where as for Gd, 4f and 5d orbitals are important
(1) Now how to specify these in input file?
Is it like the following :
LDAUL = 2 3
LDAUU = Value_Fe Value_Gd
LDAUJ = Value_Fe Value_Gd
where in POSCAR Fe is followed by Gd.
(2) For Gd, if I want to specify LDAUL for both d and f orbitlas, then how to specify that?
setting LDAUL,LDAUUand LDAUJ terms in INCAR
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prithwish
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setting LDAUL,LDAUUand LDAUJ terms in INCAR
Last edited by prithwish on Sat Jun 06, 2009 10:29 am, edited 1 time in total.
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giacomo giorgi
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setting LDAUL,LDAUUand LDAUJ terms in INCAR
To the best of my knowledge VASP allows you to specify LDAUL only for one kind of orbitals
best,
G
best,
G
Last edited by giacomo giorgi on Mon Jun 08, 2009 9:36 am, edited 1 time in total.