My Community

Hello,

I am running a density of states (DOS) calculation with spin-orbit coupling and with LORBIT=11. When I plot the orbital- and atom-projected DOS, for one of the atoms and for one of its orbitals, the projected DOS is greater than the total DOS in an energy interval of around 0.3-0.4 eV, somewhat close to the Fermi level. I tried doing the equivalent calculation in Quantum Espresso to compare with, and the same issue does not appear. Why is this occurring in VASP? Is this something that could possibly happen due to numerical approximations/errors, or does it signal a deeper underlying problem in my calculations?

Thanks,
Alex

Dear Alexander Duong,

Please supply your input files according to the vasp forum guidelines https://www.vasp.at/forum/viewtopic.php?t=17928. Otherwise I can not help with this issue.

All the Best Jonathan