SYSTEM = Water

# optimizaton of parallel performance on the machine for one node/queue 
#NPAR = 1 #(Number Parallelization) determines the number of bands that are treated in parallel (Default is number of cores)
# has to be equal to number of processors

#choice of functional
GGA    = PE # functional of choice standard PBE
LHFCALC = .TRUE.
HFSCREEN = 0.3 #HSE03
AEXX = 0.13 # amount of exact HF exchange
AGGAX = 0.87 # amount of GGA exchange

ALGO =  All
IALGO = 58

# After preconverging:
PRECFOCK = Normal
NKRED = 1 # Default-value

ISTART = 1
ICHARG = 1

ISPIN  = 1
# Force spins with NUPDOWN - tag

# Accuracy:
ENCUT  = 500 #energy cutoff for optimisation
#PREC = High
# very high accuracy
NEDOS = 10000 # to compare the DOS

ISMEAR = 0
SIGMA = 0.02
 
LREAL = AUTO
 
# electronic convergence
EDIFF  = 1E-5 # maximal energy difference for stopping electronic relaxation
NELMIN = 8 # minimum number of electronic steps
NELMDL = -5
NELM   = 150 # maximum number of electronic steps
 
# ionic convergence
IBRION = 2  # opt algorithm
EDIFFG = -0.015 # now made it smaller for moleculule
NSW = 300 # maximum number of ionic steps
POTIM = 0.01 # stepsize smaller for molecule

# For local charges and magnetization
LORBIT = 11 # gives magnetic moments and DOS

LWAVE=.F. #no need for WAVECAR
LCHARG=.F.

   LSOLV=.TRUE.
 parameters:
   BETA=1.7
   RHO0=0.0006
   GAMM=5.0