[QE-users] What is the correct method to calculate ELF?

[Anson Thomas]

Dear all,

I am trying to calculate the electron localization function (ELF) using
Quantum ESPRESSO. However, I realize that it is not possible to correctly
calculate it with either the Ultrasoft or the PAW pseudopotentials.

With ultrasoft pseudos, the method is *not implemented fully*, while with
the PAW pseudopotentials, as per an old answer here
<https://narkive.com/10wFnvfE:2.689.38>, seems to indicate that ELF with
PAW is also not implemented.

As detailed in the answer here <https://narkive.com/F2GAQGzz:2.375.462>:
"The correct calculation of the ELF with ultrasoft pseudopotentials or with
PAW requires to compute the contribution from augmentation charges."

Can someone provide some insights on how this contribution may be computed?
Alternatively, is there another software that can calculate the ELF
correctly for a periodic system?

Any insights provided would be much helpful.



Anson Thomas,

Indian Institute of Technology, Roorkee
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