[DFTB-Plus-User] Na parameter file

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Mar 1 17:18:23 CET 2011


> I would like to run some simulations of solid sodium metal.  However, when I use the parameter file from matsci-0-2, the output from the code states that there are zero electrons in the system.  The Na-Na.skf states that it was fit to liquid sodium data, not sodium ion data, so the output doesn’t make sense to me.   Does anyone know what the issue may be?  Attached is my dftb_in.hsd file.

 It is (was) a bug in the matsci set. The new set had been uploaded to

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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