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I have an INCAR file with the following specifications for running DFT+U calculations on a system with CeO2 and a transition metal on top of its (111) surface:

LASPH = .TRUE.
LDAU = .TRUE.
LDAUTYPE = 3 2 1 2
LDAUL = 3 -1 -1 -1
LDAUU = 4.5 0 0 0
LDAUJ = 1 0 0 0

I have never used vasp before and I am trying to figure out the meaning of this syntax. There are two problems i cannot understand:

1. What is the meaning of LDAUTYPE=3?
2. Why has the LDAUTYPE tag been specified as an array, does it mean different ldauype value for different kind of species present in the system?

alright, so i modified my INCAR file for just a CeO2(111) surface slab calculation. The incar file now has this desciption:

LASPH = .TRUE.
LDAU = .TRUE.
LDAUTYPE = 2 3 # for O, Ce
LDAUL = -1 3
LDAUU = 0 5
LDAUJ = 0 1
LMAXMIX=6

The question I have here is - can I specify different types of LDAUTYPE for different species in the system (like i've done hereby setting 2 for O and 3 for Ce, in the same order that they appear in my POSCAR) ?

Please help!! the hybrid dft HSE06 calculations don't seem to move forward, need to use DFT+U

Please refer to VASP manual: http://cms.mpi.univie.ac.at/vasp/vasp/O ... _DA_U.html

It's all well explained there.

And I don't think you can give different type for each ion. In your INCAR, most likely only the first number in the line counted.
Best,