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
