SystemName          Water molecule
SystemLabel         h2o
NumberOfAtoms       3
NumberOfSpecies     2

Reparametrize.Pseudos T       # Options for more accuracy
Restricted.Radial.Grid F

MeshCutoff  200 Ry

%block ChemicalSpeciesLabel
 1  8  O      # Species index, atomic number, species label
 2  1  H
%endblock ChemicalSpeciesLabel

AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
 0.000  0.000  0.000  1
 0.757  0.586  0.000  2
-0.757  0.586  0.000  2
%endblock AtomicCoordinatesAndAtomicSpecies

DM.Number.Broyden 4

#
# Full template for Basis parameters
#
Basis.Pressure 0.2 GPa         # As in Anglada et al
#
PAO.BasisType    split
PAO.EnergyShift $eshift meV
%block PAO.Basis                                   # Define Basis set
O     2
 n=2    0    2  S $spl_s_O
   0.0   0.0
   1.000   1.000
 n=2    1    2  P 1 S $spl_p_O
   0.0   0.0
   1.000   1.000  
H     1
 n=1    0    2  P 1 S $spl_s_H
   0.0  0.0
   1.000   1.000  
%endblock PAO.Basis

MD.TypeOfRun CG
MD.NumCGSteps 20
