UT theoretical chemistry code forum

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

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.

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

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.