My Community

hi,
I am calculating DOS for a metallic system using ismear=-5, 11x11x1 kpts sampling, and PAW-GGA potentials. Since I am using the PAW potentials, I do not specify RWIGS in the INCAR file. In the resulting OUTCAR file I read that the tot charge is 218.174, but I have 274 electrons. Should I be using RWIGS? Are my results reliable?
Thanks.

the number of electrons you see is only the electrons residing in the atom centered spheres with radius RWIGS.

For your DOS (specifically for an LDOS) you will want the DOS linked to specific atoms, and there it is important to take non-overlapping speheres, to prevent a bleed of states from one atom into another.

Danny

Thanks for replying.