[DFTB-Plus-User] DFTB+ 1.1 release candidate

[Bálint Aradi]

Dear Jiatao Sun

  10 fs or even 5 fs is rather long for an MD. You run into the danger
of two atoms landing very close to each other as you effectively 'switch
off' the repulsion between them for 10 fs). In that case you often end
up with a very unphysical geometry, which results in diagonalisation
problem for the DFTB Hamiltonian. I'd (similar to Ran) recommend shorter
timesteps.

  Best regards

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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