Page 1 of 1

KPOINTS_OPT_NKBATCH not taken into account

Posted: Thu Aug 22, 2024 8:39 am
by johan_felisaz
Hi,

I was running hybrid functional band structure calculations (using the KPOINTS_OPT method) when I discovered that despite what the wiki is saying, the parameter KPOINTS_OPT_NKBATCH is not read by VASP.
Despite the line "kpoints_opt_nkbatch = 72", the calculation is still done in batches of 12 kpoints.

You will find attached my files.

Best regards,
JF

Re: KPOINTS_OPT_NKBATCH not taken into account

Posted: Mon Aug 26, 2024 7:58 am
by ferenc_karsai

I checked the VASP version and the "kpoints_opt_nkbatch" INCAR tag is only available from VASP.6.3.1. or higher. In the calculation you sent me you used VASP.6.3.0. So to use this tag please upgrade to a higher version.