[DFTB-Plus-User] Correct Way to Run MPI-enabled DFTB+ (Conda Installation)

[Bálint Aradi]

Dear Ankur,

> I have another question related to the usage of DFTB+. I am currently 
> trying to optimize periodic organic systems (containing around 60-110 
> atoms) using the GFN2-xTB method; however, it seems like the geometry 
> optimization is extremely slow in terms of gradient convergence. For 
> example, in around 300 geometry optimization steps, the gradient norm 
> dropped from 0.72 H/a0 to only 0.0005499 H/a0. Is there a way to speed 
> up the gradient convergence so that the geometry optimization finishes 
> in fewer steps?

Use the new geometry optimizers (Driver = GeometryOptimization {}). 
Depending on the system, if the potential surface is very flat, it can 
be difficult to obtain the minimum.

Best regards,

Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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