[QE-users] Energy for Cells of Different Charge

[Robert Stanton]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201228/69bf63a0/attachment.html>