Dear Alex,
I have done a test on h2o molecule using siesta bader-analysis in your
blog, comparing the reliable results form VASP (O 8-9.2510 =-1.25, H
1-0.3766=+0.62).
ACF.data from VASP:
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 0.0000 1.4304 0.9841 0.3766 0.2341 432.6947
2 0.0000 0.0000 -0.1230 9.2510 1.3756 2641.8385
3 0.0000 -1.4304 0.9841 0.3766 0.2341 432.6947
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 10.0041
However, I can not get the right results from siesta bader-analysis, though
total electric dipole moment of h2o is 1.3 D in my considerations, which is
basically consistent with experimental value 1.8 D.
Here is my input for siesta:
SystemName h2o
SystemLabel h2o
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 1 H
2 8 O
%endblock ChemicalSpeciesLabel
NumberOfAtoms 3
LatticeConstant 1 Ang
%block LatticeParameters
10.0000 10.0000 10.0000 90.0000 90.0000 90.0000
%endblock LatticeParameters
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
5.000000000 5.000000000 5.000000000 2 O 1
4.243479473 5.000000000 5.617549706 1 H 2
5.782679059 5.000000000 5.583644457 1 H 3
%endblock AtomicCoordinatesAndAtomicSpecies
SolutionMethod diagon
PAO.BasisSize DZP
DM.NumberPulay 6
WriteForces
MD.MaxForceTol 0.01 eV/Ang
MD.TypeOfRun CG
MD.NumCGsteps 100
XC.functional GGA
XC.authors PBE
SlabDipoleCorrection .true.
WriteMullikenPop 1
SaveRho .true.
SaveDeltaRho .true.
SaveIonicCharge .true.
SaveTotalCharge .true.
>From the output results, the siesta Mulliken analysis is:
mulliken: Atomic and Orbital Populations:
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
2 1.136 0.437 0.455 0.103 0.103 0.038
3 1.136 0.437 0.455 0.103 0.098 0.044
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 5.728 0.804 0.579 1.734 1.292 0.562 0.057 0.174 0.506
0.000 0.003 0.004 0.013 0.002
mulliken: Qtot = 8.000
Detailed work for siesta bader-analysis:
./rho2cube
h2o
A
0 0 0
10.000000 0.000000 0.000000
0.000000 10.000000 0.000000
0.000000 0.000000 10.000000
20 20 20
TOCH
and then
bader h2o.cube
ACF.dat
# X Y Z CHARGE MIN DIST
----------------------------------------------------------------
1 9.4676 9.4486 9.5486 -0.5815 4.7254
2 8.0955 9.4486 10.7618 0.0000 5.6958
3 10.9913 9.4486 10.5653 0.0000 5.6824
----------------------------------------------------------------
NUMBER OF ELECTRONS: -0.58154
Obviously, my results are wrong. Waht is the matter?
> -----Original E-mail-----
> From: "Wei Hu" <[email protected]>
> Sent Time: 2011-8-2 16:56:54
> To: [email protected]
> Cc:
> Subject: Re: Posible SPAM: Re: [SIESTA-L] how to calculate the charge
transfer in siesta
>
> Thanks, I will check it~
>
>
> > -----Original E-mail-----
> > From: "Alexander Vozny" <[email protected]>
> > Sent Time: 2011-8-1 23:18:16
> > To: [email protected]
> > Cc:
> > Subject: Posible SPAM: Re: [SIESTA-L] how to calculate the charge transfer
> in siesta
> >
> > > I have an interested puzzle about how to calculate the charge
> > > transfer(CT) form atom A to aotm B in siesta.
> > http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/
>
