Hi,
I have completed bandstructure calculation with LORBIT=None (reading the CHGCAR). Now, I would like to calculate bandstructure with LORBIT=11.
Can I use the output of the previous calculation (LORBIT=None) to speed up calculation for LORBIT=11.
What in case, if we want to perform the same for MBJ calculation?
LORBIT=11 and LORBIT=none
Moderators: Global Moderator, Moderator
-
marie-therese.huebsch
- Full Member
- Posts: 211
- Joined: Tue Jan 19, 2021 12:01 am
Re: LORBIT=11 and LORBIT=none
Sorry for the late response.
LORBIT performs a post-processing step on the Kohn-Sham (KS) orbitals. No need to worry about switching to a different LORBIT upon restarting a converged calculation. Assuming you have run a band-structure calculation LORBIT=None, add LORBIT=11 and ALGO=None to the INCAR and restart the calculation. VASP will read the Kohn-Sham orbitals for each k point from the WAVECAR file and perform the projection on local quantum numbers.
Best regards,
Marie-Therese
LORBIT performs a post-processing step on the Kohn-Sham (KS) orbitals. No need to worry about switching to a different LORBIT upon restarting a converged calculation. Assuming you have run a band-structure calculation LORBIT=None, add LORBIT=11 and ALGO=None to the INCAR and restart the calculation. VASP will read the Kohn-Sham orbitals for each k point from the WAVECAR file and perform the projection on local quantum numbers.
Best regards,
Marie-Therese
-
rishikanta_m
- Jr. Member
- Posts: 72
- Joined: Wed Jun 15, 2022 5:52 am
Re: LORBIT=11 and LORBIT=none
Thanks a lot, Marie! I thought it would not be possible.