SystemName      AuWat
SystemLabel     AuWat

SolutionMethod   #SOLUTIONMETHOD#

# Only used when SolutionMethod is "elsi"
ELSI.Solver      #ELSISOLVER#
ELSI.OutputLevel 3

# Used for ELSI.Solver elpa
ELSI.ELPA.GPU    #ELSIELPAGPU#
ELSI.ELPA.Flavor 2

# Used for ELSI.Solver pexsi
ELSI.PEXSI.Method           3
ELSI.PEXSI.NumberOfMuPoints 2
ELSI.PEXSI.NumberOfPoles    30
ELSI.PEXSI.TasksPerPole     #PEXSITASKSPERPOLE#

%block SuperCell
#SCX# 0.0 0.0
0.0   #SCY# 0.0
0.0   0.0 #SCZ#
%endblock SuperCell

%include             basis/#BASISFILE#
ReparametrizePseudos F
PAO.EnergyShift      0.005 Ry

XC.functional      GGA
XC.authors         PBE
MeshCutoff         200.0 Ry

SCF.mixer.weight       0.01
SCF.mixer.history      8
MaxSCFIterations       #MAXITER#
SCF.MustConverge       False
ElectronicTemperature  25 meV

WriteDM      F
UseTreeTimer T
Alloc.Report.Level 2
Alloc.Report.Threshold 102400.0

NumberOfSpecies  5
%block ChemicalSpeciesLabel
  1   79  Au
  2    8   O
  3    1   H
  4   11   Na
  5   17   Cl
%endblock ChemicalSpeciesLabel

#KGRIDFILE#

%include crd_file.fdf