Specific Activity in VASP for Pt3Ni
Posted: Fri Oct 29, 2010 10:38 am
Hi every one, I want to calculate the specific activity for Pt3Ni alloy using VASP. Please anyone suggest me how to calculate the specific activity (reactivity) with the d-band energy relation....
Please give me some INCAR file information and OUTCAR file information also from where we can get that value..........
Thanks
Please give me some INCAR file information and OUTCAR file information also from where we can get that value..........
Thanks