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test charge for electrostatic potential

Posted: Thu Mar 05, 2020 1:41 am
by vga_fh
The manual states that VASP also calculates the average electrostatic potential at each ion, which is evaluated by placing a test charge with the norm 1 at each ion and calculating the volume integral.

My question is: Is the test charge positively charged (+1), like the definition of electrostatic potential, or negatively charged (-1), like CP2K (the electrons and the nuclei felt by a point charge with charge −e).

Any clarifications are greatly appreciated!

Re: test charge for electrostatic potential

Posted: Wed Sep 11, 2024 3:07 pm
by support_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