DOS of CeO2

Message

swen · #1 Post by **swen** » Fri May 13, 2011 3:20 pm

I have run a DOS calculation for my CeO2 bulk system. The result I obtained is similar to the ones from papers I read. But I can't seem to obtain the unoccupied 5d states as reported in those papers.

The DOS data which I obtained from my calculation stops after the unoccupied 4f states.
I have tried fixing the range to include where the 5d states will appear by stating the EMIN and EMAX values but the DOS just stops after the 4f states.

My INCAR is as follow
SYSTEM CeO2_bulk
ENCUT = 500
PREC = High
ISTART = 1
ICHARG = 1 !Start of with atomic densities
IBRION = 2 !Conjugate-gradient
ISIF = 2 !Relax atoms not cell
ISPIN = 2 !Spin polarised
NSW = 0 !Nr of ionic steps
EMIN = -18
EMAX = 15
NEDOS = 600
LORBIT = 12
GGA = PE !PBE
EDIFFG = -0.01

Can anyone help or explain the methods which I can possibly use to obtain the unoccupied 5d states as shown from the papers.

Journal of Molecular Structure: THEOCHEM
Volume 912, Issues 1-3, 30 October 2009, Pages 73-81

Surface Science, Volume 576, 217-229

Thank you in advance

alex · #2 Post by **alex** » Sat May 14, 2011 2:55 pm

Hi Swen,

check NBANDS in your calclualtion and increase that value via the INCAR file, e.g. BANDS = 60 or so ...

Cheers,

alex

swen · #3 Post by **swen** » Mon May 16, 2011 2:01 pm

Cheers alex,

I have actually found the solution after I posted this. As you mentioned, is about the number of bands. I have increased the NBANDS.

Thanks for the reply

alex · #4 Post by **alex** » Mon May 16, 2011 4:34 pm

You are welcome!