[QE-users] Charges in spin-polarized SCF calculations

[kgruszka at wip.pcz.pl]

Dear Eric

I was told on this mailing list that the better way is to get those values
from projwfc.x,  which is also straightforward and simple.  For charge
calculation you can also look for Bader analysis (look for exaple on
critic2 free code)

Regards
Konrad Gruszka

> Hello all,
>
>
> At the end of a spin-polarized, self-consistent field calculation the code
> prints a list of atoms, their charges, magnetizations, and any constraints
> applied to them.
>
>
> Particularly I'm interested in this charge quantity. I'm trying to model a
> dopant in a particular charge state and if this quantity is to be
> believed, then I think I've got it. My question is really just, how much
> can this number be trusted?
>
>
> In my case, because it indicates that the charge on this atom is 3 less
> than that valence charge specified in the pseudo-potential, is this a good
> indication that I'm modeling it in a +3 charge state?
>
>
> Thanks in advance for any guidance,
>
> Eric Suter
>
> PhD candidate
>
> Department of Physics and Astronomy
>
> University of Georgia
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