DOS calculation with HS06 functionals
Posted: 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>
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>