Dear all,
May I confirm if the following steps are correct in generating the output files for DOS?
Also, for step#2, would it matter if I use ICHARG=0, 1, 2?
Lastly, for step#3, I am confused if LORBIT=10 or LORBIT=11 should be used. In the VASP wiki, I often see that either of these two are used in the example INCAR files for DOS calculations. In the VASP manual, the two are very similar except that LORBIT=11 has phase factors included in the PROCAR output. Between these two, which would you recommend?
Thank you very much.
http://cms.mpi.univie.ac.at/vasp/vasp/Accurate_DOS_Band_structure_calculations.html
http://cms.mpi.univie.ac.at/vasp/guide/node102.html
http://cms.mpi.univie.ac.at/vasp/vasp/LORBIT.html
http://cms.mpi.univie.ac.at/wiki/index.php/VASP_example_calculations
Hello Rémi,
Thank you very much. In that case, I'll use LORBIT=11 since I am doing spin-polarized calculations.
Best,
Shaira
I have an additional question in relation with the question above. I read that the k points mesh should be denser for DOS calculations. At what point should I increase the number of k points? At step#2 or step#3?
Thanks again.
Hi Rémi,
Thank you very much. Your answers were very helpful.
Best,
Shaira
- Badges
- Science topic
- Similar topics
- Analytical Chemistry
- Column