Electric field calculation

[ornis]

Dear Altruists

For my VASP.5.4.1 calculation I have two metal surfaces (flat and corrugated) and I have to calculate their corresponding electric field. Hence I would like to know two points-

1. Is it possible to get the electric field directly from VASP? If possible then how, as VASP manual does not give any explicit idea regarding this analysis.
2. If VASP does not give any direct calculation of electric field is there any other way to get the electric field within VASP?

Thank you very much.

[admin]

The VASP calculates the total local potential (LVTOT=.TRUE.)

[ornis]

Dear Admin

Thank you very much for your prompt response. Although I am aware of the "LOCPOT" file for local electrostatic potential (LVTOT=.TRUE.; LVHAR=.TRUE.), I would like to know is there any script available to calculate the electric field (derivative of electrostatic potential) from the "LOCPOT" file?

Thank you again.

[admin]

There is a script for displaying the electrostatic potential
http://cms.mpi.univie.ac.at/vasp-forum/ ... tav#p17361

[SKM]

hi
i could not open the lick.
can you give full address of the link?
i tried to search with the serial number at the end. but in vain.
Thank you

[fabien_tran1]

Is it this?
forum/viewtopic.php?f=4&t=18063&p=20135 ... tav#p20135

[SKM]

Hi
thank you for the reply.
But, the intention i was looking for the script is different.
I was under the impression that, this electric field calculation gives a result something like CHGCAR format, showing the electrostatic potential around, each atom. Not sure my expectation is correct as per this thread intended? my intention is to get the profile like below picture attached. Kindly suggest, how to get this type of electrostatic profiles from VASP runs?

[SKM]

Hi
thank you for the reply.
But, the intention i was looking for the script is different.
I was under the impression that, this electric field calculation gives a result something like CHGCAR format, showing the electrostatic potential around, each atom. Not sure my expectation is correct as per this thread intended? my intention is to get the profile like below picture attached. Kindly suggest, how to get this type of electrostatic profiles from VASP runs?

[fabien_tran1]

As explained at LVHAR if you set LVHAR=.TRUE. in INCAR, then the file LOCPOT will contain the total (e.g., from the electrons and nuclei) electrostatic potential. Is it what you want?

[fabien_tran1]

However, note the important point: In the PAW spheres, the electrostatic potential written in LOCPOT misses a contribution. Is it a problem depends on your purpose.