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
Changing DFT settings in between MLFF
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burakgurlek
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svijay
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Re: Changing DFT settings in between MLFF
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
Sudarshan
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burakgurlek
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Re: Changing DFT settings in between MLFF
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?