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full potential or pseudopotential

Posted: Fri Apr 16, 2010 1:03 pm
by shamik81
Dear All,
I do not know much about VASP but want to know for future application. Please tell me that
whether PAW method uses pseudopotential or full potentil (all electron method)?....any response is appreciated. Thanks in advance...

regards,
Shamik

full potential or pseudopotential

Posted: Mon Apr 19, 2010 10:46 am
by admin
please be aware of the difference between full-potential and all electron:
PAW vasp is a FP method, the potential is of course not just a spherical potential (l=0, m=0) . The valence states are orhogonalized correctly to the core states with the correct nodal structure, (please have a look at the basic literature describing the vasp method)
in the vasp-PAW method the core states themselves are not included in the electronic scf procedure however (frozen core)