Dear Herbert.
This is what I wanted to do with the cube file format and the UTexas bader
code. I was not sure if 'SystemLabel.BADER' file contains the model core
charges plus total valence electron density or valence charge for a given
spin, cetainly not for both spins separately. If it is the total charge,
then I can use the 'SystemLabel.BADER' as a reference charge file (to
find the Bader volumes) and calculate the spin-up or spin-down charge
analysing appropriate data in 'SystemLabel.RHO' file.
Best regards.
Mariusz.
On Thu, 7 Nov 2013, Herbert Fruchtl wrote:
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
