Plot of Electron Density Difference

[Tim Wang]

Dear CP2K Users,

I am currently learning how to make a plot of electron density difference for a system containing a molecule adsorbed on slabs. In order to do this, I have to first obtain cube files that have information on electron density. Since it is my first time generating cube files through CP2K, I would appreciate it if someone can give me some advice on the following questions.

To begin with, I would like to know if there are any criteria for selecting NHOMO, NLUMO, and STRIDE.

Secondly, since a series of cube files will be generated where each cube file is related to a molecular orbital, I wonder which cube file I should choose for plotting the electron density difference.

Thanks in advance!

Best regards,

Xiao

[Marcella Iannuzzi]

Dear Xiao

You better use the electron density or the total density cube file for this, not the MOS cube files. 

The default stride should be OK.

Regards

Marcella