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Dear all,

I want to use VASP to compute the formation energy of charged defects in semiconductors. I need the plane averaged eletrostatic potential in a pregiven direction to calculate the alignment term. Does any one know to obtain it? Thanks a lot!


Paul

Hi Paul,

the original program to do the job was written by Andreas Eichler and is called vtotav.f
It was available on request only.

It became updated/rewritten and you'll find the code you are looking for here:

https://github.com/WMD-Bath/Workfunctio ... ction_v2.f

Cheers,

alex

One more:

https://raw.githubusercontent.com/compp ... /vtotav.py

Dear Alex,

Thank you very much! I will read it.



Paul