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Posted: **Wed Apr 12, 2023 7:34 am**

Hi,

For meta-GGA calculations, I usually do in two steps:

structure optimizations using ISIF=2 or 3 with ISMEAR 0 or higher, IBRION set to 1 or 2 and NSW=200

DOS calculation using the optimized structure with IBRION set to -1 and NSW set to zero

In the DOS run, is it okay to set ISIF to zero or one instead of the same value used in relaxation step?
because the wiki says the stress tensor calculation is time-consuming and I don't perform any structure relaxation in the DOS step.

I am considering quite a large system so I would like to compute only what I need.
Thanks.

Posted: **Fri Apr 14, 2023 3:55 pm**

Yes, it is the best to set ISIF to a small value in DOS calculations.

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Using ISIF = 0 during DOS calculations (metaGGA)

Using ISIF = 0 during DOS calculations (metaGGA)

Re: Using ISIF = 0 during DOS calculations (metaGGA)