[DFTB-Plus-User] about the unit for the sk file

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Sat Jun 25 09:26:29 CEST 2011

Hello Ji Zhao,

It is atomic units (Bohr) for the repulsive spline, while the electronic grid spacing is given at the
start of the file (first line), again in atomic units.


From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Ji Zhao [gxaaas at gmail.com]
Sent: 25 June 2011 04:04
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] about the unit for the sk file

Hi, all,
   What is the unit for the distance between the adjacent atoms in the sk file?
Best Wishes!

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