HSE06 BAND Calculations

Queries about input and output files, running specific calculations, etc.


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pragnya_samal
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HSE06 BAND Calculations

#1 Post by pragnya_samal » Thu Oct 15, 2026 8:24 pm

the error message is
"VASP internal routines have requested a change of the k-point set.
Unfortunately, this is only possible if NPAR=number of nodes. Please remove the tag NPAR from the INCAR file and restart the
calculation."
however, I am not using NPAR, its NCORE I am using in Vasp.6.4.3 19Mar24 version.
Please sugget what to change


martin.schlipf
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Re: HSE06 BAND Calculations

#2 Post by martin.schlipf » Fri Oct 16, 2026 6:26 am

NPAR (ranks parallelizing bands) is still calculated from your INCAR file even if we do not recommend to use it anymore.
NPAR = total ranks / (NIMAGE * KPAR * NCORE)
You can derive that from our documentation. This also explains how your parallelization setup maps to the physical architecture.

If you want more specific advice, please provide more details about your setup: How many nodes do you run on, how many cores per node, how many ranks did you run on and what INCAR, POSCAR, and KPOINTS file did you use?

Martin Schlipf
VASP developer


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