Need help with superposition of a Fe-atom
Posted: Sun Jun 10, 2012 11:15 pm
Hi
I am really new to VASP and I need help with a few basic things. From a CHGCAR-file I have retrieved a 112x96x96 matrix containing the charge density for a special simulation of 504 Fe-atoms. I also have a file containing the charge density from one Fe-atom depending on radial position from the Fe-atom. I need to know the difference between the 112x96x96 simulation and a superposition of "ordinary" Fe-atoms.
Is there someone out there who knows this?
I am doing this in MATLAB, so if anyone have any code that can solve this I would be very grateful.
//Daniel
I am really new to VASP and I need help with a few basic things. From a CHGCAR-file I have retrieved a 112x96x96 matrix containing the charge density for a special simulation of 504 Fe-atoms. I also have a file containing the charge density from one Fe-atom depending on radial position from the Fe-atom. I need to know the difference between the 112x96x96 simulation and a superposition of "ordinary" Fe-atoms.
Is there someone out there who knows this?
I am doing this in MATLAB, so if anyone have any code that can solve this I would be very grateful.
//Daniel