DOS calculation with HS06 functional

Queries about input and output files, running specific calculations, etc.


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spakinfo
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Posts: 19
Joined: Mon Sep 29, 2008 3:10 am

DOS calculation with HS06 functional

#1 Post by spakinfo » Mon Jun 07, 2010 7:15 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,
Last edited by spakinfo on Mon Jun 07, 2010 7:15 am, edited 1 time in total.

yfwjc
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Posts: 1
Joined: Tue Jun 15, 2010 8:02 am

DOS calculation with HS06 functional

#2 Post by yfwjc » Tue Jun 15, 2010 8:22 am

I've encountered the same problem, Could someone provide a example for DOS calculation using HSE06 functional? Thanks in advance!
Last edited by yfwjc on Tue Jun 15, 2010 8:22 am, edited 1 time in total.

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