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Hi,
I'm doing some hybrid calculations on magnetic MnS clusters.
The structures were already well optimized, and on the same system DFT+U works fine.
Adding hartree fock exchange to the standard DFT optimization gives positive energy.
Changing the time parameter (I tried TIME = 0.5 , 0.3 , 0.7 and 0.05) do not change the result.
Also single point calculations gave positive energies.
Switching from PW91 to PBE functional did not help, and also PBE gave positive energies
I attach the INCAR file of one of the calculations.
Any help will be greately accepted.
INIWAV =1

Spin
ISPIN = 2
NUPDOWN = 5
MAGMOM = 5 5 -5 5 -5 5 -5 5 -5 5 -5 5 -5 0 0 0 0 0 0 0 0 0 0 0 0 0
ICHARG = 2
LORBIT = 11

GGA = 91
ISIF = 0


Electronic Relaxation
PREC = Accurate
ENCUT = 415.0
EDIFF = 1E-04
LREAL = Auto
# LREAL = .FALSE.
NELM = 999
# IALGO = 48

Ionic relaxation
# IDIPOL = 3
EDIFFG = -1E-02
IBRION = 2
IWAVPR = 11
NSW = 0
POTIM = 0.2

DOS related values
ISMEAR = 0
SIGMA = 0.01


hybrid functional parametrization

LHFCALC = .TRUE.
HFSCREEN = 0.25
ALGO = D
TIME = 0.7
PRECFOCK= A

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