I cannot agree that observing the relative change in Mulliken charges
instead of absolute values would be correct. I had experience that DZP
showed transfer of charge from surface to molecule, while TZP showed
the opposite (though the charge transfer itself was very smal - about
0.1e)
Was
Oleksandr Voznyy wrote:
There is an implementation for Bader analysis which can be used with
SIESTA:
http://theory.cm.utexas.edu/bader/
Some minor additional coding is needed for SIESTA, I did it and can
share.
Though, it's very rough, since I discontinued to work with it since
Bader analysis
There is an implementation for Bader analysis which can be used with SIESTA:
http://theory.cm.utexas.edu/bader/
Some minor additional coding is needed for SIESTA, I did it and can share.
Though, it's very rough, since I discontinued to work with it since
Bader analysis gave me very similar
On Thu, 19 Apr 2007, Yurko Natanzon wrote:
| Dear Adam Gali, Andrei Postnikov,
| thank you for explanation. Actually, I'm not interested in particular
| numbers, but want to observe changes in ionic charges of atoms,
| neighboring to dopant and the dependence of such changes on a dopant
|
ok, there some papers which use Mulliken population with SIESTA. For
example, this one:
http://arxiv.org/pdf/cond-mat/0008340
The authors say that differences (of net charges and BOP-s) are less
sensitive to the choice of basis sets, so they can be meaningful. Can
anybody confirm this?
On
Dear Adam Gali, Andrei Postnikov,
thank you for explanation. Actually, I'm not interested in particular
numbers, but want to observe changes in ionic charges of atoms,
neighboring to dopant and the dependence of such changes on a dopant
concentration (comparabale to undoped system). Is it
Dear Yurko Natanzon,
take care! Mulliken-charges could be meaningless by using diffusing
orbitals. Draw the net charge density around the atoms (you can do it by
SIESTA and utility programs provided with) and you can see that O is
negatively polarized while Si is positively polarized
On Thu, 19 Apr 2007, Yurko Natanzon wrote:
| Well, this works for TiO2, but when I tried to do it with SiO2, I've got:
|
| then oxygen has positive ionic charge (6-5.987), and silicon has
| negative (4-4.026). Does it make any sense??
Dear Yurko:
they have no more sense than ionic charge in
Well, this works for TiO2, but when I tried to do it with SiO2, I've got:
mulliken: Atomic and Orbital Populations:
Species: Si
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
1 4.026 0.404
Dear SIESTers,
I wonder how to calculate net ionic charge with SIESTA. For example, I
have TiO2 anatase supercell with 12 atoms. Pseudopotential for Ti has
valence electrons in 3s2 3p6 3d2 4s2 (12 electrons), O has 2s2 2p4 (6
electrons). Then i set WriteMullikenPop 2 and obtain
10.972 for each Ti
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