test charge for electrostatic potential

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
vga_fh
Newbie
Newbie
Posts: 1
Joined: Wed Mar 04, 2020 11:19 pm

test charge for electrostatic potential

#1 Post by vga_fh » Thu Mar 05, 2020 1:41 am

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!

Post Reply