Data Types item #2953436, was opened at 2010-02-17 11:20 Message generated for change (Tracker Item Submitted) made by wieferink You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=451585&aid=2953436&group_id=40728
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Juergen Wieferink (wieferink) Assigned to: Nobody/Anonymous (nobody) Summary: FHI-aims geometry.in format Initial Comment: The geometry input file format of the density functional package FHI-aims: http://www.fhi-berlin.mpg.de/aims/ is quite simple. The attached tarball contains two sample inputs, one for a molecular system and one for a periodic crystal. I do not know how to express a periodic system in another file format, so I have attached the corresponding xyz file only for the molecule. -- So the Bravais lattice part of the patch may actually be wrong. Juergen ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=451585&aid=2953436&group_id=40728 ------------------------------------------------------------------------------ SOLARIS 10 is the OS for Data Centers - provides features such as DTrace, Predictive Self Healing and Award Winning ZFS. Get Solaris 10 NOW http://p.sf.net/sfu/solaris-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
