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