I am not an expert, but my understanding is that Bader's AIM is based on total
electron density, irrespective of orbital or spin.
If you really want, you can always use denchar to turn densities into cube files
and analyse those with, for example, the bader program from UTexas.
HTH,
Herbert
On 07/11/13 07:57, Mariusz Krawiec wrote:
Dear Siesta Developers and Users.
It seems that 'SaveBaderCharge' instruction does not work properly in spin
polarized calculation. Siesta (at least v. 3.1, 3.2 and trunk-433) produces
'SystemLabel.BADER' file with charge for a single spin component only (or sum of
both). I expected the 'SystemLabel.BADER' file to have the same structure as
'SystemLabel.RHO', which is not the case in spin polarized calculation. Is there
any simple way to fix this problem ?
Best regards.
Mariusz.
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532
