DOS calculation with HS06 functionals

Message

spakinfo · #1 Post by **spakinfo** » Mon Jun 07, 2010 6:37 am

Hi,

Can somebody post a typical INCAR file for DOS calculations using HSE06 functional. For simple LDA/GGA calculations, I could easily do it by following the instructions given in the manual, namely:
ISMEAR=-5
ICHARG=11
IBRION=-1
LORBIT=11
NEDOS=3000
EMIN and EMAC to appropriate values.

But, for hybrid functionals, It seems that the DOS calculations require different seetings. For my semiconducting system, I first started with a simple SCF PBE calculation:
#--------------------------------------
ISTART=0
ISMEAR=-5
SIGMA=0.05
NSW=100
IBRION=2
ISPIN=1
EDIFF=0.0001
EDIFFG=-0.005
NELM=60
ICHARG=2
LMAXMIX=6
ENCUT=500
#------------------------------------

After that, I did a new calculation using HSE06 functional:

#-------------------------------------
ISTART=1
ISMEAR=0
SIGMA=0.05
NSW=0
IBRION=-1
ISPIN=1
EDIFF=0.0001
EDIFFG=-0.005
NELM=60
ICHARG=1
LMAXMIX=6
ENCUT=500
LHFCALC=.true.
HFSCREEN=0.2
TIME=0.4
ALGO=Damped

#----------------------------------------
Finally for DOS calculations, I changed INCAR as follows:

#-----------------------------------------
ISTART=1
ISMEAR=-5
SIGMA=0.05
NSW=0
IBRION=-1
ISPIN=1
EDIFF=0.0001
EDIFFG=-0.005
NELM=60
ICHARG=11
LMAXMIX=6
ENCUT=500
LORBIT=11
NEDOS=3000
EMIN=-10
EMAX=15
LHFCALC=.true.
HFSCREEN=0.2
TIME=0.4
ALGO=Damped
IALGO=53
#-------------------------------------------

But the output DOSCAR file is just nonsense. Can somebody please tell where I'm doing wrong!?

Thanks,

[ Edited ]

spakinfo · #2 Post by **spakinfo** » Mon Jun 07, 2010 6:44 am

edited

[ Edited Mon Jun 07 2010, 09:12AM ]

spakinfo · #3 Post by **spakinfo** » Mon Jun 07, 2010 6:46 am

Sorry, I just realized that I've posted my thread to wrong section! It should have been sent to Physics question!
[ Edited Mon Jun 07 2010, 09:10AM ]

VASP001 · #4 Post by **VASP001** » Wed Jun 09, 2010 11:24 am

As far as I know ,the HSE06 doesn't support the Dos computation.

fzcsydl · #5 Post by **fzcsydl** » Wed Sep 22, 2010 12:55 am

[quote="VASP001"]As far as I know ,the HSE06 doesn't support the Dos computation.[/quote]

Is it true that HSE06 doesn't support DOS calculation? If so, do you know why?

Thanks.

superyoyo · #6 Post by **superyoyo** » Wed Jan 05, 2011 1:12 am

I am wondering about the same question too. I tried to calculate DOS with HSE but failed.

Is there any method to calculate DOS with HSE?

Thanks!

zhzeng · #7 Post by **zhzeng** » Wed Feb 09, 2011 2:12 pm

I encountered similar problem when calculating core-level eigen values. I am wondering when this bug can be fixed.

yasin · #8 Post by **yasin** » Thu Jun 16, 2011 7:03 pm

you can also do DOS calculation with HSE. see publication dx.doi.org/10.1021/jp203112p