How the electrostatic potentail was calculated in VASP?
Moderators: Global Moderator, Moderator
How the electrostatic potentail was calculated in VASP?
Hello all vaspusers,
I am trying to understand how the electrostatic potential in LOCPOT output file was calculated in VASP code but it is really difficult for me to understand how this is realized in the code. Anyone has experience on this?
I guess the electrostatic potential is calculated on each grid point and calculated in reciprocal space. So this grids points should be transformed to points in FFT mesh and calculated in reciprocal space. Am I right? If so, which parts of the codes are related to the calculation of the electrostatic potential?
Thanks in advance,
azaho
I am trying to understand how the electrostatic potential in LOCPOT output file was calculated in VASP code but it is really difficult for me to understand how this is realized in the code. Anyone has experience on this?
I guess the electrostatic potential is calculated on each grid point and calculated in reciprocal space. So this grids points should be transformed to points in FFT mesh and calculated in reciprocal space. Am I right? If so, which parts of the codes are related to the calculation of the electrostatic potential?
Thanks in advance,
azaho
Last edited by azaho on Fri Apr 10, 2009 7:40 pm, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: How the electrostatic potentail was calculated in VASP?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP