Suitable diemac value for Silicon supercell with Pd and H2 [SOLVED]

[mboaks]

Hi All,

I am studying a 4x4x4 supercell of Silicon with one palladium atom and one H2 molecule. Could anyone suggest suitable diemac value? There are 340 Silicon atoms in my system. I know suggested diemac value for Si is 12. But since Pd is metal and metal needs high diemac value, I am not sure about right diemac value for the system as whole.

Regards,
Mawla

[jzwanzig]

Although your system contains a metal atom as an impurity, that doesn't necessarily make it have bulk metallic behavior (imagine a 1 gram sample of Si with a single Pd atom in it--still looks pretty much like Si). All diemac does is help with scf convergence. It's unlikely that the optimum value in for diemac in your case will be much different from 12, and anything in the 5-20 category is probably fine.

[mboaks]

Thank you.