aligning DOS plots

Message

rgc · #1 Post by **rgc** » Fri Sep 19, 2008 12:14 pm

Dear all,

could anyone tell me how I could align two DOS plots (from VASP) according to the low-lying core levels of one of the atoms in the system?

many thanks!

#2 Post by **admin** » Fri Sep 19, 2008 1:05 pm

the KS values of the low-lying core levels are not printed unless you use the corelevel shift feature.
Usually, the DOS are aligned with respect to the Fermi level (chemical potential), as the energies are rescaled to the Ef

rgc · #3 Post by **rgc** » Fri Sep 19, 2008 1:33 pm

Thanks! And how can I use that corelevel shift feature to print the energy levels of the core?

#4 Post by **admin** » Mon Sep 22, 2008 11:06 am

this feature will be fully supported in vasp.5. You can however give ICORELEVEL=1 in INCAR, which will give the KS-levels of the
initial state of the system in OUTCAR. For your purpose this is exactly what you need.