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 0.474 0.308 0.152 0.308 0.254 0.394 0.254
0.338 0.330 0.259 0.330 0.219
4 4.026 0.404 0.474 0.308 0.152 0.308 0.254 0.394 0.254
0.338 0.330 0.259 0.330 0.219
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
2 5.987 1.136 0.383 1.391 1.164 1.391 0.139 0.226 0.139
0.003 0.005 0.003 0.005 0.003
3 5.987 1.136 0.383 1.391 1.164 1.391 0.139 0.226 0.139
0.003 0.005 0.003 0.005 0.003
5 5.987 1.136 0.383 1.391 1.164 1.391 0.139 0.226 0.139
0.003 0.005 0.003 0.005 0.003
6 5.987 1.136 0.383 1.391 1.164 1.391 0.139 0.226 0.139
0.003 0.005 0.003 0.005 0.003
mulliken: Qtot = 32.000
then oxygen has positive ionic charge (6-5.987), and silicon has
negative (4-4.026). Does it make any sense??
On 19/04/07, Vasilii Artyukhov <[EMAIL PROTECTED]> wrote:
Just subtract the ionic charge from the Mulliken population, you will get
-.514 for O and +1.028 for Ti.
2007/4/19, Yurko Natanzon <[EMAIL PROTECTED] >:
> 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
> 6.514 fo O
> Total charge is 10.972*4+6.514*8 = 96 which equals the total number of
> valence electrons. Then how to obtain net electric charges of Ti and O
> atoms? If it is the difference between number of valence electrons and
> a charge obtained by SIESTA, than it is much lower, than is reported
> in other calculations. Net charge should be around +2 for Ti and -1
> for O.
>
> --
> Yurko Natanzon
> PhD Student
> Henryk Niewodniczański Institute of Nuclear Physics
> Polish Academy of Sciences
> ul. Radzikowskiego 152,
> 31-342 Kraków, Poland
> Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
>
--
Yurko Natanzon
PhD Student
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Kraków, Poland
Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
