My Community

I did some work about the defects with different charge states. All the defect structures are optimized by normal DFT, and the static calculations have been done by vasp HSE06. The total energies of charged defects are more than 100eV lower than the neutral one! Besides, the energy difference between different charged defects are much smaller than the results in normal DFT. The result comparison of the normal DFT and HSE06 are listed as below, as well as the INCAR file of the HSE06 static calculation. Could anyone find the reason and give me some suggestions? Thank you very much!

q=0: -625.5eV (DFT) and -766.2eV (HSE06)
q=-1: -624.2eV (DFT) and -885.1eV (HSE06)
q=-2: -619.6eV (DFT) and -885.2eV (HSE06)
q=-3: -615.0eV (DFT) and -885.3eV (HSE06)

INCAR (HSE06, vasp5.2):
PREC=Accurate
NWRITE=1
ICHARG=2
ISTART=0
INIWAV=1
LREAL=.TRUE.
NELECT=489
EDIFF=1.E-7
NELM=1000
NELMIN=4
NELMDL=-5
ISMEAR=0
SIGMA=0.1
ISPIN=1
LHFCALC=.TRUE.
HFSCREEN=0.2
ALGO=Damped
TIME=0.4
PRECFOCK=Fast
SYMPREC=1E-6
NGXF=144
NGYF=144
NGZF=144
NSW=0
IBRION=-1
ADDGRID=.TRUE.
EDIFFG=-0.05
ISIF=0
POTIM=0.2
GGA=PE
LSCALAPACK=.TRUE.
LPLANE=.TRUE.

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP