# Siesta input file

         # -- SELF-CONSISTENT FIELD --

MeshCutoff                   300 Ry
PAO.EnergyShift              30 meV
XC.Functional                GGA
XC.Authors                   PBE
MaxSCFIterations             1000


         # -- MATERIAL --

SystemLabel                  H2O
WriteCoorStep                true
WriteCoorXmol                true

%block ChemicalSpeciesLabel
 1   8  O
 2   1  H
%endblock ChemicalSpeciesLabel

AtomicCoordinatesFormat      Ang

LatticeConstant              1.000 Ang

%block LatticeVectors
       20.0000000000         0.0000000000         0.0000000000
        0.0000000000        20.0000000000         0.0000000000
        0.0000000000         0.0000000000        20.0000000000
%endblock LatticeVectors

%block AtomicCoordinatesAndAtomicSpecies
   10.05053122   10.05053123    9.99999999   1
   11.01902700    9.93038215   10.00000000   2
    9.93038215   11.01902699   10.00000000   2
%endblock AtomicCoordinatesAndAtomicSpecies