[DFTB-Plus-User] Problem of periodic structure optimization

[Bálint Aradi]

Dear Max Ramirez G.,

> What I understand is that using this option first is optimized the
> structure and then the lattice. But if the structure is pre-optimized,
> the firsts steps in the lattice optimization should be an optimization
> of the lattice, and not from the structure, which is occurring in my
> calculation. Actually, now the 23th step from the geometrical step is
> running, and the lattice is not optimized yet. I'm doing something wrong?

If the structure was optmizied correctly, it should make almost
immediately a lattice optimization step. (Not necessarily immediately
due to some implementation issues in the CG driver...)

  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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