error when using hybrid functionals

Message

Burns · #1 Post by **Burns** » Tue Oct 26, 2010 5:18 am

Hi, folks

I am currently utilizing HSE06 that provided by vasp 5.2.8 to calculate electronic structure of semiconductor, but I encountered the following error,

EDWAV: internal error, the gradient is not orthogonal 1 1
4.17685282786199
EDWAV: internal error, the gradient is not orthogonal 1 1
3.85638593439010
EDWAV: internal error, the gradient is not orthogonal 1 1
3.55561603629360
EDWAV: internal error, the gradient is not orthogonal 1 1
3.63102352937579

Can anyone give me some suggestions about how to fix that problem?

The following is my INCAR file,

ISTART = 1
ISPIN = 2
ICHARG = 2
ENCUT = 274.325 eV
ALGO = ALL ; TIME = 0.4
PREC = Medium
NELMIN = 4
IBRION = -1
LREAL = Auto
NGX = 162 ; NGY = 162 ; NGZ = 162
EDIFF = 1E-4
EDIFFG = -0.02
ISMEAR = 0 ; SIGMA = 0.05
NSW = 0
PRECFOCK = Fast
LHFCALC = .TRUE. ; HFSCREEN = 0.207 ### HSE06
LWAVE = .FALSE. ; LCHARG = .TRUE. ; LORBIT = 11

Besides, I used only gamma point for BZ integration.

Thank you in advance,

Burns

#2 Post by **admin** » Fri Oct 29, 2010 12:39 pm

the INCAR file looks OK, please check whether POSCAR is reaonable and whether the system converges electronically until this error shows up

torsb · #3 Post by **torsb** » Tue Apr 05, 2011 3:10 pm

Any news on this error? I get the same message.. The POSCARs are OK, and the system does not converge electronically prior to this error.