From balint.aradi at bccms.uni-bremen.de Tue Mar 1 17:09:22 2011 From: balint.aradi at bccms.uni-bremen.de (=?UTF-8?B?QsOhbGludCBBcmFkaQ==?=) Date: Tue, 01 Mar 2011 17:09:22 +0100 Subject: [DFTB-Announce] Bug fix of the matsci set Message-ID: <4D6D1A32.2030102@bccms.uni-bremen.de> Dear SK-set users, A new bug fix for the matsci SK-set had been made available by the set authors. Due to a mistake in the Na-Na interaction file, the number of electrons for systems containing Na was determined incorrectly (the Na atoms were contributing no electrons to the system). Please use the the new version of the matsci set (matsci-0-3), when your system contains Na atoms. The set is available for download on dftb.org. Best regards, Bálint Aradi -- Dr. Bálint Aradi Bremen Center for Computational Materials Science, University of Bremen http://www.bccms.uni-bremen.de/en/~b_aradi -------------- next part -------------- A non-text attachment was scrubbed... Name: signature.asc Type: application/pgp-signature Size: 262 bytes Desc: OpenPGP digital signature URL: From balint.aradi at bccms.uni-bremen.de Fri Sep 16 17:13:30 2011 From: balint.aradi at bccms.uni-bremen.de (=?UTF-8?B?QsOhbGludCBBcmFkaQ==?=) Date: Fri, 16 Sep 2011 17:13:30 +0200 Subject: [DFTB-Announce] New SK-sets on DFTB.ORG Message-ID: <4E73679A.7020203@bccms.uni-bremen.de> Dear Slako-Users, three new Slater-Koster sets had been uploaded to DFTB.ORG. One of them is the long awaited extension of the mio-set with phosphorous, and two additional special sets modifying the N-H and H-H interactions of the mio-set for certain special cases. All three sets were provided by the group of M. Elstner (KIT). See the individual pages for the new sets (mio-1-1, miomod:hh-0-1, miomod:nh-0-1) for further details. We hope that you'll find the new sets useful. 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/ -------------- next part -------------- A non-text attachment was scrubbed... Name: signature.asc Type: application/pgp-signature Size: 262 bytes Desc: OpenPGP digital signature URL: