set cell 50 0 0 0 50 0 0 0 50
# geometry from http://cccbdb.nist.gov
# H2O dimer 
# PBEPBEultrafine/aug-cc-pVTZ
# point group Cs

species oxygen http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml
species hydrogen http://fpmd.ucdavis.edu/potentials/H/H_HSCV_PBE-1.0.xml

atom H1 hydrogen  0.200094    1.0022   0
atom O2 oxygen    0.00531391  2.84519  0
atom O3 oxygen    0.00531391 -2.62657  0
atom H4 hydrogen  1.7198      3.48948  0
atom H5 hydrogen -1.00245    -3.12029  1.45195
atom H6 hydrogen -1.00245    -3.12029 -1.45195

set ecut 120
set xc PBE
set wf_dyn JD
set ecutprec 5 
run -atomic_density 0 50

save gs.xml
# relax from cccbdb geometry
set atoms_dyn CG
run 200 8 
save relax4.xml

distance O2 O3
distance H1 O2
distance H4 O2

distance H5 O3
distance H6 O3

angle H1 O2 H4
angle H1 O3 H6
angle H1 O3 H5
angle O2 H1 O3
angle H5 O3 H6

# comparison with geometry from http://cccbdb.nist.gov
# PBEPBEultrafine/aug-cc-pVTZ
# point group Cs
#
#distance O2 O3 2.8955
#distance H1 O2 0.9807
#distance H4 O2 0.9692
#
#distance H5 O3 0.9711
#distance H6 O3 0.9711
#
#angle H1 O2 H4 104.563
#angle H1 O3 H6 107.343
#angle H1 O3 H5 107.343
#angle O2 H1 O3 170.894
#angle H5 O3 H6 104.600