I've been working on SCF calculations using VASP, and I've noticed that even with the following INCAR settings, I'm not seeing eigenvalues close to 1 or 0 corresponding to electronic states. Does anyone have insights into why this might be happening? Do I need to include additional settings in my SCF INCAR file? Any assistance on this matter would be greatly appreciated.
Best,
Mehrdad
Hi, Mehrdad,
by eigenvalues, you actually mean the occupation (of states by electrons), don't you? The eigenvalues of energy themselves (from -19.9 to -16.97 in you first picture and from -36.6 up to -19.6 in the second, presumably in eV units) do not have any reason to be between 0 and 1. The two columns in your picture My-Eigneval.png seem to be energy eigenvalues for the two different spins ("up" and "down"), while in eig-1.png, it seems to be an eigenvalue of energy in one column, the occupation in the other. Were both of the files you are showing the EIGENVAL files? If so, I am not sure why the difference in content. Perhaps different versions of VASP or a difference between spin unpolarized (ISPIN=1) and spin polarized (ISPIN=2) calculation.
Best,
Martin O.
Martin Ondracek Thank you very much for your prompt reply. Firstly, I'd like to clarify that the two images are distinct. I attempted to illustrate varying eigenvalues, including those with and without values like 1 1 1 1 0 0 0 0. I'm currently examining a structure displaying trap lines in the band structure and endeavoring to determine which lines are occupied or vacant. Your insight is greatly appreciated; indeed, the disparities may stem from different versions of VASP.
- Badges
- Science topic
- Similar topics
- Books