Hi,
I would like to plot the charge flow due to an adsorption on metal surface. In order to that, I calculated the CHGCAR for the hole system as well as for the fragments. What would be the easiest way to calculate the charge density difference ? I know fortran can do that. I am wondering after we differentiate the (CHGCAR_totalsystem - CHGCAR-molecule - CHGCAR-metal_surface), what would the next step to extract the charge flow?
I wrote a fortran code to do this CHGCAR difference but I need one more step to extract the information as an plot.
Any hints please?
Thank you for your time.
CHGCAR flow analysis due to an adsorption
Moderators: Global Moderator, Moderator
-
sibud
CHGCAR flow analysis due to an adsorption
Last edited by sibud on Thu Sep 01, 2011 1:42 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: CHGCAR flow analysis due to an adsorption
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