SystemName          METHANE
SystemLabel         ch4

%block ChemicalSpeciesLabel
 1 1 H
 2 6 C 
%endblock ChemicalSpeciesLabel

PAO.BasisSize     DZP
LatticeConstant   10 Ang

AtomicCoordinatesFormat  Ang
AtomCoorFormatOut Ang

%block AtomicCoordinatesAndAtomicSpecies
    0.000000  0.000000  0.000000  2 #  C  1
    0.682793  0.682793  0.682793  1 #  H  2
   -0.682793 -0.682793  0.682793  1 #  H  3
   -0.682793  0.682793 -0.682793  1 #  H  4
    0.682793 -0.682793 -0.682793  1 #  H  5
%endblock AtomicCoordinatesAndAtomicSpecies

%block AtomicCoordinatesOrigin
 0.127 0.745 -0.33
%endblock AtomicCoordinatesOrigin

MeshCutoff          30 Ry
MaxSCFIterations    50
SCF.Mixer.Weight    0.15
SCF.Mixer.History   3
SCF.DM.Tolerance    1.0d-4

SolutionMethod         diagon    
ElectronicTemperature  25 meV  

LongOutput T