Germanium Coulomb interaction U
Posted: 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
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