spin on each atom

Bader charge density analysis

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Fadwa
Posts: 5
Joined: Tue Apr 22, 2014 3:20 pm

spin on each atom

Post by 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
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Re: spin on each atom

Post by 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
Posts: 5
Joined: Tue Apr 22, 2014 3:20 pm

Re: spin on each atom

Post by 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
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Re: spin on each atom

Post by 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.
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