positive energy with HSE calculation on metal slab
Posted: Wed Dec 14, 2011 11:33 pm
I want to try FeOH2/Pt slab with HSE calculation. I was successful with FeOH2 bulk and Pt slab alone with HSE calculation. However, using a similar INCAR with success Pt slab calculations didn't work for FeOH2/Pt slab. The FeOH2/Pt HSE calculations gives large positive energy (~100,000 eV) and keep increasing at each electronic loop calculation. The structure of FeOH2/Pt was firstly optimized with GGA-PBE and the CHGCAR is saved. The system has 16 Pt, 12 O, 6 Fe and 12 H atoms. I started HSE calculation with the CHGCAR from GGA-PBE and this is my INCAR. Please let me know if you have any suggestions for a solution of positive energy.
Thanks!
# I/O
ICHARG=1
LORBIT=11
LAECHG=.TRUE.
LELF=.TRUE.
NEDOS=2000
# Ionic
IBRION=1
ISIF=2
NSW=100
EDIFFG=-0.035
# Electronic
ISMEAR=1
SIGMA=0.05
PREC=Med
ISPIN=2
NELM=90
NELMIN=5
LREAL=Auto
EDIFF=1E-07
ALGO=Damped
TIME=0.4
LMAXMIX=4
MAGMOM=16*5.0 12*1.0 6*5.0 12*1.0
# Hybrid
LHFCALC=.TRUE.
HFSCREEN=0.2
NKRED=2
PRECFOCK=Low
K-Points
0
Gamma
4 4 2
0 0 0
Thanks!
# I/O
ICHARG=1
LORBIT=11
LAECHG=.TRUE.
LELF=.TRUE.
NEDOS=2000
# Ionic
IBRION=1
ISIF=2
NSW=100
EDIFFG=-0.035
# Electronic
ISMEAR=1
SIGMA=0.05
PREC=Med
ISPIN=2
NELM=90
NELMIN=5
LREAL=Auto
EDIFF=1E-07
ALGO=Damped
TIME=0.4
LMAXMIX=4
MAGMOM=16*5.0 12*1.0 6*5.0 12*1.0
# Hybrid
LHFCALC=.TRUE.
HFSCREEN=0.2
NKRED=2
PRECFOCK=Low
K-Points
0
Gamma
4 4 2
0 0 0