POT file analysis

jiabo · Post by **jiabo** » Wed Dec 03, 2014 12:54 am

Dear every ABINIT user

I am testing the work function of Pt slab, in order to get that, we use
work function = E(vacuum) - E (Fermi Energy)

I can find the Fermi energy in the output file and want to get the vacuum energy from POT file. Is that right?

Using cut3d, I choose (1) unformatted binary header + 3D data
(2) 14 => Gaussian/cube wavefunction module (Do not ask me why I choose this, I just pick one from the list randomly)

As a result, I just get a long list of number, no one that I can use.

Does anyone have the experience to calculate the work function, I really need some advice.

Thank you

Jiabo