My Community

Posted: **Fri Sep 02, 2011 1:43 pm**

Hello Everyone,

Can anybody explain me how to calculate the Surface Termination in VASP? Many people use their own method to calculate it. Please explain with formula ...

Thank you for your kind help.

Posted: **Sat Sep 03, 2011 9:08 pm**

Please, clarify what you mean by surface termination calculation ? Give us an example of what people calculate with their own method.

You can use VASP to compute surface energies, but you have to decide yourself the termination that you want to simulate.

Posted: **Mon Sep 05, 2011 5:47 am**

I want to calculate the surface energy of Pt3Ni(001) surface. It has two types of termination. one is Pt-Ni termination and next is Pure Pt termination. I want to know which termination is stable.