UT theoretical chemistry code forum

Hi,

Recently, I have calculated the d-band center of the Ni(111) surface using the VASP code and the script "doslanalyze.pl". The result is "-1.16 eV", while the corresponding value from Norslov's group (Phys. Rev. Lett. 1996, 76, 2141) is "-1.48 eV" which is calculated by the Dacapo code. I wonder if the "doslanalyze.pl" script follows the Norskov's definition on d-band center, and if DOS from the VASP code is different from that from Dacapo code.

Thanks.

Yi-An

Our script is extremely simple; it just integrates the DOS times the energy, in the simplest possible way. You should be able to check it yourself - with a spreadsheet, for example.

We have noticed that the center of the d-band is somewhat sensitive to the number of unoccupied band that you allow. It might make sense to specify integration limits near the start and end of the d-band. The absolute value of the d-band center could also be dependent upon the pseudopotentials (someone correct me if I'm wrong), so this could explain some of the difference between vasp and dacapo. But anyways, the trends are going to be more important than the absolute energies.