[Wien] Quick question about convergence criteria

Luis Ogando lcodacal at gmail.com
Tue Sep 12 14:03:33 CEST 2017


Dear Wien2k community,

   My system is a molecule (periodic along x and vacuum along y an z).
   The structural optimization took a long time due to the small atoms soft
modes (N, C and H). In order to avoid that the optimization lasts for ever,
I used the following convergence criteria:

-ec 0.001 -cc 0.001 -fc 1.0

   I would like to know if you consider that this convergence is acceptable.
   Thank you for your attention.
   All the best,
                Luis
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