SystemName          Water molecule
SystemLabel         h2o
NumberOfAtoms       3
NumberOfSpecies     2

#
#  NOTE this instruction to read previously generated
#  basis and KB sets. A pseudopotential is no longer
#  necessary
#
User-Basis .true.
#
# Specify the names of the .ion files in which we have
# the basis information
#
%block ChemicalSpeciesLabel
 1  8  O_sz
 2  1  H_sz
%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

#
# We are going to relax the atomic positions
#
MD.type-of-run CG
MD.num-cg-steps 50              # sanity limit
MD.max-force-tol 0.04 eV/ang
#
Mesh-Cutoff  100 Ry
#
Write-Coor-XMOL .true.
Use-Save-CG   .true.
Use-Save-XV   .true.
