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

[Eric Glen Suter]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190605/d8f7e580/attachment.html>