Band structure calculations: PROCAR_OPT and Vasprun.xml disagree
Posted: Mon Jul 01, 2024 10:01 pm
Hi VASP team,
I've run band structure calculations first with an SCF calculation with a larger k mesh followed by a non SCF calculation to get the bands along the k point lines a) in the same calculation using KPOINTS as well as KPOINTS_OPT files and b) restarting non SCF from SCF using CHGCAR files (i.e. two calculations). I set LORBIT = 11. With option a), PROCAR_OPT and vasprun.xml have different projection info whereas with option b) PROCAR agrees with vasprun.xml (at least I think so from comparing a few numbers).
This can be reproduced by modifying the VASP Si band structure example, and setting LORBIT = 11, naming KPOINTS KPOINTS_OPT and using a KPOINTS file like
"""
K-Points
0
Monkhorst Pack
5 5 5
0 0 0
"""
Thanks!
Verena
I've run band structure calculations first with an SCF calculation with a larger k mesh followed by a non SCF calculation to get the bands along the k point lines a) in the same calculation using KPOINTS as well as KPOINTS_OPT files and b) restarting non SCF from SCF using CHGCAR files (i.e. two calculations). I set LORBIT = 11. With option a), PROCAR_OPT and vasprun.xml have different projection info whereas with option b) PROCAR agrees with vasprun.xml (at least I think so from comparing a few numbers).
This can be reproduced by modifying the VASP Si band structure example, and setting LORBIT = 11, naming KPOINTS KPOINTS_OPT and using a KPOINTS file like
"""
K-Points
0
Monkhorst Pack
5 5 5
0 0 0
"""
Thanks!
Verena