spin on each atom

[Fadwa]

Dear sir and Bader users,

we have two question:
- I want to know if the valeurs of ACF.dat are the valeurs of spin on each atom directly or we should make an compute ?
- may we know the spin up and down or How many spin up or down in our systeme ?

thank in advance

[graeme]

The Bader partitioning should be done on the total charge density, but then any other file can be integrated over the Bader volumes. So for example:

bader CHGCAR_spin -ref CHGCAR_sum

would give the spin on each atom (in the ACF.dat file) if the CHGCAR_spin contains the spin density.

[Fadwa]

Dear Prof Graeme,
Thank you for your quick reply.

I made file of charge.cube and spindensity.cube, after that I ran bader with "bader spindensity.cube -ref charge .cube" so the spin on each atom is in ACF.dat. but what about spin up or down can I know it by Bader?

thank you

[graeme]

Up and down are arbitrary definitions, unless you have an external magnetic field. anyway, they should be indicated by the sign of the spin density in the spindensity.cube file.