Germanium Coulomb interaction U

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giacomo giorgi · #1 Post by **giacomo giorgi** » Tue May 19, 2009 7:36 am

Dear all,
according to Janotti et al. [PRB, 74, 045202 (2006)], I would like to calculate

U(at)=[Etot(dn+1)-Etot(dn)]-[Etot(dn)-Etot(dn-1)]

for LDA+U for Germanium atom.
I know that the reference system here is n=9 (d9) since I consider ALL 3d orbitals in the semicore.

My point is if in order to calculate this 3d9 configuration I have to change POTCAR values according to d9 configuration or only (!) to set INCAR file properly.

In both cases, could anybody give me a suggestion ?

best,
G

giacomo giorgi · #2 Post by **giacomo giorgi** » Tue Jun 02, 2009 2:46 am

.... did anyone face the case?

G