error when using hybrid functionals
Posted: 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
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