Fen, Which code are you using for the Bader analysis?
Marcos On Thu, May 6, 2010 at 10:01 AM, Fen Hong <[email protected]> wrote: > Dear all > I calculate the H2O charge density and analysize it by bader. All though > the total charge is right, but the atomic charge is werid. > This is the ACF.dat from bader. > # X Y Z CHARGE MIN DIST > ATOMIC VOL > > > -------------------------------------------------------------------------------- > O 1 -0.0963 0.0165 0.0691 0.4447 0.1334 > 112.8930 > H 2 0.4907 -0.7532 0.0343 3.6161 0.5393 > 467.6629 > H 3 0.2801 0.6212 -0.5873 3.9464 0.5581 > 463.5656 > > > -------------------------------------------------------------------------------- > NUMBER OF ELECTRONS: 8.00713 > the input file > SystemLabel h2o # Short name for naming files > > NumberOfSpecies 2 > NumberOfAtoms 3 > > %block ChemicalSpeciesLabel > 1 8 O > 2 1 H > %endblock ChemicalSpeciesLabel > %block AtomicCoordinatesAndAtomicSpecies > -0.069096 -0.097768 0.000000 1 > 0.898304 -0.048458 0.000000 2 > -0.345539 0.830603 0.000000 2 > %endblock AtomicCoordinatesAndAtomicSpecies > Denchar.TypeOfRun 3D > Denchar.PlotCharge T > Denchar.PlotWaveFunctions F > Denchar.CoorUnits bohr # Format for coordinate of the points > # Bohr > # Ang > Denchar.DensityUnits Ele/bohr**3 # Units of Charge Density > # Ele/bohr**3 > # Ele/Ang**3 > # Ele/UnitCell > Denchar.MinX -5.0 bohr # Minimum coordinate of the window in > X-dir > Denchar.MaxX 5.0 bohr # Maximum coordinate of the window in > X-dir > Denchar.MinY -5.0 bohr # Minimum coordinate of the window in > Y-dir > Denchar.MaxY 5.0 bohr # Maximum coordinate of the window in > Y-dir > Denchar.MinZ -5.0 bohr # Minimum coordinate of the window in > Z-dir > Denchar.MaxZ 5.0 bohr # Maximum coordinate of the window in > Z-dir > Denchar.NumberPointsX 70 # Number of points in X-axis > Denchar.NumberPointsY 70 # Number of points in Y-axis > Denchar.NumberPointsZ 70 # Number of points in Z-axis > Denchar.PlaneGeneration ThreePoints # Option to generate the plane > # NormalVector > # TwoLines > # ThreePoints > # ThreeAtomicIndices > %block Denchar.Coor3Points # Coordinates of three points of the > plane > 0.00000 0.00000 0.00000 > 2.56530 2.56530 2.56530 > 0.00000 5.13061 5.13061 > %endblock Denchar.Coor3Points > WriteDenchar .true. # Write information for DENCHAR > SaveTotalCharge .true. > Does there anybody known the reason? > Thank you very much >
