Hello everyone,
I am looking for Madelung potential calculated at the atomic site for a given crystal structure. I could find the Ewald energy in OUTCAR, but no information on individual atomic sites.
Does VASP calculate this as well?
I need the Madelung potential to compare it with core-level shifts.
I would be grateful for any help or suggestions.
Thanking in advance.
Sincerely
Madelung potential at atomic sites.
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asif_ali28
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fabien_tran1
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Re: Madelung potential at atomic sites.
Hi,
The Madelung potential is not calculated, however there is an approximation that is printed in OUTCAR (below the line "the norm of the test charge is") when ICORELEVEL=0 (which is the default). It seems that the program VESTA also offers the possibility to calculate the Madelung potential (scroll down at https://jp-minerals.org/vesta/en/features.html and see https://www.youtube.com/watch?v=BFLMjQqDFx8 for explanations).
The Madelung potential is not calculated, however there is an approximation that is printed in OUTCAR (below the line "the norm of the test charge is") when ICORELEVEL=0 (which is the default). It seems that the program VESTA also offers the possibility to calculate the Madelung potential (scroll down at https://jp-minerals.org/vesta/en/features.html and see https://www.youtube.com/watch?v=BFLMjQqDFx8 for explanations).
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asif_ali28
- Newbie
- Posts: 9
- Joined: Tue Apr 05, 2022 12:18 pm
Re: Madelung potential at atomic sites.
Hi,
Thank you for the response. I am able to calculate it now.
Sincerely
Thank you for the response. I am able to calculate it now.
Sincerely