DOS calculation with HS06 functionals
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 19
- Joined: Mon Sep 29, 2008 3:10 am
DOS calculation with HS06 functionals
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>
Last edited by spakinfo on Mon Jun 07, 2010 6:37 am, edited 1 time in total.
-
- Newbie
- Posts: 19
- Joined: Mon Sep 29, 2008 3:10 am
DOS calculation with HS06 functionals
edited
<span class='smallblacktext'>[ Edited Mon Jun 07 2010, 09:12AM ]</span>
<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.
-
- Newbie
- Posts: 19
- Joined: Mon Sep 29, 2008 3:10 am
DOS calculation with HS06 functionals
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>
<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.
- VASP001
- Jr. Member
- Posts: 72
- Joined: Tue Oct 27, 2009 2:56 pm
- License Nr.: 176, upgraded to paw
- Location: Hefei National Laboratory for Physical Sciences at the Microscale
DOS calculation with HS06 functionals
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.
-
- Newbie
- Posts: 18
- Joined: Tue May 18, 2010 8:54 pm
DOS calculation with HS06 functionals
[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.
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.
-
- Jr. Member
- Posts: 51
- Joined: Mon Jun 13, 2005 7:07 am
- License Nr.: 162
- Location: Thailand
DOS calculation with HS06 functionals
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!
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.
DOS calculation with HS06 functionals
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.
DOS calculation with HS06 functionals
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.