SystemName          Water molecule
SystemLabel         h2o
NumberOfAtoms       3
NumberOfSpecies     2

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

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.Pulay 4

#
# Full template for Basis parameters
#
Basis.Pressure 0.3 GPa         # As in Anglada et al
PAO.SoftDefault    T           # Global soft-confinement options
PAO.SoftPotential 50.0 Ry    
PAO.SoftInnerRadius 0.70
#
PAO.BasisType    split
PAO.EnergyShift 0.1 eV
#
# Specify only split-norm parameters
%block PAO.Basis       
O     2
 n=2    0    2  S $spl_O
   0.0   0.0
   1.000   1.000
 n=2    1    2  S $spl_O  P 1
   0.0   0.0
   1.000   1.000  
H     1      
 n=1    0    2  S $spl_H  P 1
   0.0 0.0
   1.000   1.000  
%endblock PAO.Basis
