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)?
U in POTPAR
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boris
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U in POTPAR
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
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
Last edited by boris on Thu Feb 11, 2010 8:10 am, edited 1 time in total.