Why electronic convergence not happening within NELM

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KK

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Aug 9, 2020, 5:35:37 AM8/9/20
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Hi
most of the times, in my recent geometry optimisation of nanoparticles linked to ligands, the system is not happening electronic convergence within NELM.  even if i increased to very high value, say for testing 300 or more.

i checked nearest neighbor atoms and adjusted manually, tried BMIX, AMIX values variation.  in few cases changing ALGO has helped but in other cases, NO.

What could be a summarised reason for this? did anyone faced this type of issue before?

Regards
 
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