CHGCAR flow analysis due to an adsorption
Posted: Thu Sep 01, 2011 1:42 pm
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.
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.