test charge for electrostatic potential
Posted: 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!
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!