[QE-users] Energy for Cells of Different Charge

[Tamas Karpati]

Dear Robert,

Since each member of the series E(2-) ~ E(1-) ~ E ~ E(1+) ~ E(2+)
etc... dwell on a different
potential energy hypersurface, there is no direct physical meaning of
their energy differences.
Can you give the concrete question you try to answer?

On the other hand, it can be quite useful to compare eg. the
stabilization energies (or other
derived energy-like quantities, even band positions). In case of the
stab. ens. it is common to
make hypothetical reactions and evaluate their energies which can then
directly be compared.

Hope this helps,
  t


On Mon, Dec 28, 2020 at 7:23 PM Robert Stanton <stantor at clarkson.edu> wrote:
>
> Dear all,
>
>     I am just wondering if there is, in general, an approach to comparing energies between two cells with different tot charge specifications? Is there a way for example to extrapolate the energy values to be w.r.t. vacuum to have a common comparison point?
>
>     I have seen somewhat similar questions, generally these are specifically for 2D system, where it's stated there are examples addressing this, but have not been able to find those examples in the QE install. Any information, or a pointer to this specific example (if it applies to more than just 2D) would be greatly appreciated! Thanks in advance for any help.
>
> Regards,
> Robert Stanton
> Graduate Student
> Clarkson University
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users