#NCORE = 16
NPAR=1
KPAR=2
PSTRESS=0.001
IVDW=12
SYSTEM = local optimisation
PREC = Accurate 
ALGO=Damped
TIME=0.4
ENCUT = 800.0
EDIFF = 1e-6
EDIFFG = -0.001
#KSPACING=0.30
IBRION = 2
#SMASS = 0.5
ISIF = 3
NELM = 200
NELMIN=4
NSW = 100
ISMEAR = 0 ; 
SIGMA = 0.01
POTIM = 0.1
NSIM=4
# 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 = TRUE
LCHARG = TRUE

