#General system specifications
SystemName          CH4 molecule
SystemLabel         ch4
NumberOfAtoms       5
NumberOfSpecies     2

%block ChemicalSpeciesLabel
 1  6 C   # Species index, atomic number, species label
 2  1 H   # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

#Atomic coordinates
AtomicCoordinatesFormat  Ang

%block AtomicCoordinatesAndAtomicSpecies
  0.000      0.000      0.000   1
  1.219     -0.284     -0.377   2
 -0.284      1.219     -0.377   2
 -0.140     -0.140      1.219   2
 -0.833     -0.833     -0.503   2
%endblock AtomicCoordinatesAndAtomicSpecies


#Unit cell for the calculation
LatticeConstant 15 Ang
%block LatticeVectors
  1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
%endblock LatticeVectors


# Basis set definition
PAO.EnergyShift 250 meV
PAO.SplitNorm   0.15
PAO.BasisSize   SZ

#Real space grid
MeshCutoff 125.0 Ry

# Convergence of SCF
MaxSCFIterations 50
DM.MixingWeight 0.4
DM.NumberPulay  2

# Type of solution
SolutionMethod diagon