for transition metals with fully-occupied f-orbitals, i.e. Hf-Au, the provided pesuopotentials (GGA-PW91 or PBE) include the outmost s- and d- electrons only. Are they enough for conventional DFT calculations, or we should use DFT+U?
B)
Thanks in advance for your reply !
calcs on 4f-transition metals
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Tiger-paw
calcs on 4f-transition metals
Last edited by Tiger-paw on Tue Jan 17, 2006 11:16 pm, edited 1 time in total.
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calcs on 4f-transition metals
the included valence electrons depend on the POTCAR (standard, X_pv,...) you use. Please have a look into the
pseudoppdatabase.pdf file of the VASP-workshop (http://cms.mpi.univie.ac.at/vasp-workshop) or the respective V_RHFIN file if you are not sure about the electronic configuration).
Whether you have to use DFT+U depends on the strength of correlation of the electrons in your specific problem. Only if the
Coulomb splitting of occupied and unoccupied levels is substantially too small, DFT+U has to be applied.
pseudoppdatabase.pdf file of the VASP-workshop (http://cms.mpi.univie.ac.at/vasp-workshop) or the respective V_RHFIN file if you are not sure about the electronic configuration).
Whether you have to use DFT+U depends on the strength of correlation of the electrons in your specific problem. Only if the
Coulomb splitting of occupied and unoccupied levels is substantially too small, DFT+U has to be applied.
Last edited by admin on Wed Jan 18, 2006 10:52 am, edited 1 time in total.