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
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shamik81
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full potential or pseudopotential
Last edited by shamik81 on Fri Apr 16, 2010 1:03 pm, edited 1 time in total.
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full potential or pseudopotential
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)
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)
Last edited by admin on Mon Apr 19, 2010 10:46 am, edited 1 time in total.