[DFTB-Plus-User] Good convergence conditions for molecules.

[siddheshwar chopra]

Dear Balint,
During SCC-DFTB run for a cluster of 50 atoms, I am using MaxForceComponent
[eV/AA]= 1.0e-6. I used MaxSteps=10000. But still the geometry didn't
converge. What should I do? Is there any rule of thumb or best settings for
convergence? Any tips would be helpful.

Regards,

-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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