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
Compulation of plane averaged eletrostatic potential
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sunncepu
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alex
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Re: Compulation of plane averaged eletrostatic potential
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
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
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alex
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- License Nr.: 5-67
- Location: Germany
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sunncepu
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- Joined: Fri Jun 19, 2015 9:01 am
- License Nr.: 5-1989
Re: Compulation of plane averaged eletrostatic potential
Dear Alex,
Thank you very much! I will read it.
Paul
Thank you very much! I will read it.
Paul