SystemName          Water molecule
SystemLabel         h2o
NumberOfAtoms       3
NumberOfSpecies     2

DM.RequireHarrisConvergence T
DM.Tolerance 1.0

Reparametrize.Pseudos T       # Options for more accuracy
Restricted.Radial.Grid F
PAO.FixSplitTable T            # (Alternatively, use PAO.SplitTailNorm T)

MeshCutoff  200 Ry

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

#
# Use fixed cell to enable reading of grid of charge density
#
LatticeConstant 1.0 Ang
%block LatticeVectors
          9.0       0.000000000       0.000000000
          0.000000000       7.5       0.000000000
          0.000000000       0.000000000       7.5
%endblock LatticeVectors

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
%block PAO.Basis                                   # Define Basis set
O     3     
 n=2    0    2  S $spl_s_O
   $s_z1_rc_O   0.0
   1.000   1.000
 n=2    1    2  S $spl_p_O
   $p_z1_rc_O   0.0
   1.000   1.000  
 n=3    2    1  
   $d_z1_rc_O
   1.000  
H     2      
 n=1    0    2  S $spl_s_H
   $s_z1_rc_H  0.0
   1.000   1.000  
 n=2    1    1 
   $p_z1_rc_H
   1.000  
%endblock PAO.Basis
