DOS calculation with HS06 functionals

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spakinfo
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DOS calculation with HS06 functionals

#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,

<span class='smallblacktext'>[ Edited ]</span>
Last edited by spakinfo on Mon Jun 07, 2010 6:37 am, edited 1 time in total.

spakinfo
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DOS calculation with HS06 functionals

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

edited




<span class='smallblacktext'>[ Edited Mon Jun 07 2010, 09:12AM ]</span>
Last edited by spakinfo on Mon Jun 07, 2010 6:44 am, edited 1 time in total.

spakinfo
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DOS calculation with HS06 functionals

#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!
<span class='smallblacktext'>[ Edited Mon Jun 07 2010, 09:10AM ]</span>
Last edited by spakinfo on Mon Jun 07, 2010 6:46 am, edited 1 time in total.

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VASP001
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DOS calculation with HS06 functionals

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

As far as I know ,the HSE06 doesn't support the Dos computation.
Last edited by VASP001 on Wed Jun 09, 2010 11:24 am, edited 1 time in total.

fzcsydl
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DOS calculation with HS06 functionals

#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.
Last edited by fzcsydl on Wed Sep 22, 2010 12:55 am, edited 1 time in total.

superyoyo
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DOS calculation with HS06 functionals

#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!
Last edited by superyoyo on Wed Jan 05, 2011 1:12 am, edited 1 time in total.

zhzeng

DOS calculation with HS06 functionals

#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.
Last edited by zhzeng on Wed Feb 09, 2011 2:12 pm, edited 1 time in total.

yasin

DOS calculation with HS06 functionals

#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
Last edited by yasin on Thu Jun 16, 2011 7:03 pm, edited 1 time in total.

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