From balint.aradi at bccms.uni-bremen.de Mon Jan 25 10:27:44 2010 From: balint.aradi at bccms.uni-bremen.de (=?UTF-8?B?QsOhbGludCBBcmFkaQ==?=) Date: Mon, 25 Jan 2010 10:27:44 +0100 Subject: [DFTB-Announce] New SK-sets: matsci & tiorg Message-ID: <4B5D6410.4060706@bccms.uni-bremen.de> Dear DFTB-user, We would like to draw your attention on two new SK-sets available on the DFTB.ORG site. *) The Theoretical Chemistry group at TU Dresden made their SK-set via DFTB.ORG available. The set contains SK-files for describing alumina, gibbsite, zeolites, imogilite nanotubes, phosphonic acids on BaTiO surfaces, DNA on TiO2 tubes, BN, B-O-C-H frameworks and some other systems. http://www.dftb.org/parameters/download/matsci/matsci01/ *) The BCCMS uploaded their new tiorg SK-set extending the mio set with Ti. The set was created to enable a good description of bulk Ti, bulk TiO2, TiO2 surfaces, interaction between the various TiO2 structures and organic molecules, and Ti in biological systems. It should be prefered over the trans3d set for non-molecular Ti and TiO2 systems. http://www.dftb.org/parameters/download/tiorg/tiorg01/ We hope, that you'll find the new sets useful. 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: 252 bytes Desc: OpenPGP digital signature URL: From balint.aradi at bccms.uni-bremen.de Thu Apr 8 06:13:07 2010 From: balint.aradi at bccms.uni-bremen.de (=?UTF-8?B?QsOhbGludCBBcmFkaQ==?=) Date: Thu, 08 Apr 2010 06:13:07 +0200 Subject: [DFTB-Announce] Update of the pbc, matsci and rare stets Message-ID: <4BBD57D3.4080003@bccms.uni-bremen.de> Dear SK-files user, Today, the pbc, the matsci and the rare sets have been updated for following reasons: One of the files in the pbc set had a formal incompatibility, which will be detected by recent DFTB+ versions. (The incompatibility does not effect any physical results.) In the matsci set, the interactions involving boron have been updated as the appropriate SK-files contained wrong repulsives. The rare set contained the SK-files with the f-electrons in the wrong format, which had been also fixed now. Please use for those three sets the updated versions! 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: 252 bytes Desc: OpenPGP digital signature URL: