KPOINTS_OPT_NKBATCH not taken into account

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johan_felisaz
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KPOINTS_OPT_NKBATCH not taken into account

#1 Post by johan_felisaz » Thu Aug 22, 2024 8:39 am

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
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ferenc_karsai
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Re: KPOINTS_OPT_NKBATCH not taken into account

#2 Post by ferenc_karsai » Mon Aug 26, 2024 7:58 am

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.


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