NCORE = 4
#NPAR=1
KPAR=8
PSTRESS=0.001
IVDW=12
SYSTEM = local optimisation
PREC = Accurate 
ENCUT = 800.0
EDIFF = 1e-8
NELM=1000
ALGO=Damped
TIME = 0.4
#KSPACING=0.3
#SYMPREC=1e-4
IBRION = -1
ISIF = 3
NSW = 0
ISMEAR = 0 ; 
SIGMA = 0.01
ADDGRID=TRUE
LREAL=.FALSE.
#POTIM = 0.10
# b3lyp parameters
VDW_S8=1.9889
VDW_A1=0.3981
VDW_A2=4.4211

# hybrid
## Better preconverge with PBE first
## and use the WAVECAR file as inout for the DFT+HF calculation
ISTART = 1
ICHARG = 1
   
# Selects the B3LYP hybrid function
LHFCALC = .TRUE.
GGA = B3 
AEXX = 0.2 
AGGAX = 0.72 
AGGAC = 0.81 
ALDAC = 0.19

LWAVE = FALSE
LCHARG = FALSE
