Dear All,

           I hope someone will help to find where I am doing mistake. It is absolutely necessary for me to get PDOS. I am studying adsorption of molecules on palladium 100. I just followed the tutorials given in CASTEP adsorption except my ligand molcule is bigger so I have it to place it over the surface.

I cleaved the Pd surface to Pd100 and created a supercell with 4x4 layer. I got PDOS chart before clevage. After supercell, I tried geometry optimization. I was not able to get PDOS after supercell and I see the electrons summing up at each electronic level. I got DOS, but there is no much information.

I placed ligand molecules on Pd100 and carried out geometry optimization. Similar problem no PDOS. I don't know where I am going wrong.

When I am able to get DOS, why not PDOS for non-periodic systems. I spent so much time with various options, but no hope.

Please help.

Sathish