Uranium with DFT+U

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ccccc · #1 Post by **ccccc** » Thu Mar 28, 2013 7:22 pm

Please correct me if i'm wrong but as I know, GGA and LDA are not very useful while computing metal oxides. So, Can i use a DFT+U calculation for atomic and electronic structure determination of UO2 ? Also how can i decide its INCAR file? What are the specific tags that have to be included in INCAR. I looked at but maual is not very clear

Thank you all

-bash: · #2 Post by **-bash:** » Thu Apr 18, 2013 11:17 am

You can find a lot of information about "DFT+U on UO2" in the literature.
For a first structure calculation, standard DFT will work fine. DFT+U might lead you to a metastable state. So, you have to deal with that...

In INCAR you should define:
LDAU = .T.
LDATYPE #which type?
LDAUL = #must be defined for each element
LDAUU = #must be defined for each element
LDAUJ = #must be defined for each element
LDAUPRINT = 1
LMAXMIX = 10

The U and J values you can find in literature.

Good luck!

ccccc · #3 Post by **ccccc** » Tue Apr 23, 2013 3:57 pm

Thank you very much, i will try these hints.

ccccc · #4 Post by **ccccc** » Wed May 01, 2013 1:52 pm

Hi,
Firstly I want to determine the lattice parameter of UO2 for the choosen potential. So do i need to set these parameters? Or is it enough to do it with DFT?
thank you