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SystemName h2oZ
SystemLabel h2oZ
NumberOfSpecies 2
NumberOfAtoms 3
%block ChemicalSpeciesLabel
1 8 O
2 1 H
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat NotScaledCartesianAng
ZM.ForceTolLength 0.04 eV/Ang
ZM.ForceTolAngle 0.0001 eV/deg
ZM.MaxDisplLenght 0.1 Ang
ZM.MaxDisplAngle 20.0 deg
%block Zmatrix
molecule_cartesian
1 0 0 0 0.0 0.0 0.0 0 0 0
2 1 0 0 HO1 90.0 37.743919 1 0 0
2 1 2 0 HO2 HOH 90.0 1 1 0
variables
HO1 0.956997
HO2 0.956997
HOH 104.0
%endblock Zmatrix
ZM.UnitsLength Ang
ZM.UnitsAngle deg
xc.functional GGA
xc.authors PBE
MD.TypeOfRun CG
MD.NumCGsteps 200
MeshCutoff 120 Ry
PAO.EnergyShift 0.01 Ry
DM.NumberPulay 5
DM.MixingWeight 0.3
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