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LORBIT=11 and LORBIT=none

Posted: Fri Oct 06, 2023 8:17 am
by rishikanta_m
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?

Re: LORBIT=11 and LORBIT=none

Posted: Mon Oct 30, 2023 12:11 pm
by marie-therese.huebsch
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

Re: LORBIT=11 and LORBIT=none

Posted: Tue Oct 31, 2023 3:04 am
by rishikanta_m
Thanks a lot, Marie! I thought it would not be possible.