NumberOfSpecies        1       
%block ChemicalSpeciesLabel
  1  26  Fe
%endblock ChemicalSpeciesLabel

# Basis

PAO.EnergyShift       50 meV
PAO.BasisSize         DZP
%block PAO.Basis
Fe  2
 n=4  0  2  P
  6. 0.
 n=3  2  2
  0. 0.
%endblock PAO.Basis

xc.functional         GGA           # Exchange-correlation functional
xc.authors            PBE           # Exchange-correlation version

