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Posted: **Tue Jun 11, 2024 3:22 pm**

Hi,

Is it possible to change DFT settings like NBANDS while learning different structures of composite system between different steps? I tries but the simulation hanged, wonder that is possible as ML_AB file has info on the basis set.

Regards,
Burak

Posted: **Wed Jun 12, 2024 7:23 am**

I would think it should be okay to switch NBANDS, do you have an example where the calculation hangs? (see: wiki/index.php/Minimal_reproducible_exa ... 20possible.)

Sudarshan

Posted: **Sun Jun 16, 2024 12:21 pm**

Thanks, however in wiki/index.php/Best_practices_for_machi ... rce_fields it is mentioned that the ab-initio settings should not be changed. Is this include NBANDS?

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Changing DFT settings in between MLFF

Changing DFT settings in between MLFF

Re: Changing DFT settings in between MLFF

Re: Changing DFT settings in between MLFF