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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,

<span class='smallblacktext'>[ Edited ]</span>

edited




<span class='smallblacktext'>[ Edited Mon Jun 07 2010, 09:12AM ]</span>

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

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

[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.

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!

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

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