My Community

I have moved from cluster to molecule s domain and the first problem I faced is (Non-PAW) POTCAR does not accept Hubbard U (It is a sick job).
Can anybody refer me some thing on this (as how U is used and why it is sick to use in non-PAW POTCAR)?

Hi

By non-PAW POTCAR, you mean pseudopotentials I guess?

The LDA+U formalism has only been implemented in the PAW formalism. That's why you can't use it with other non-PAW POTCAR.

Regards