File Format Support item #2895028, was opened at 2009-11-10 11:21 Message generated for change (Tracker Item Submitted) made by vitruss You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=447448&aid=2895028&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: Input Group: None Status: Open Priority: 5 Private: No Submitted By: Vit (vitruss) Assigned to: Nobody/Anonymous (nobody) Summary: Quantum-espresso (pwscf) Initial Comment: Here are lot of input formats. Complete description is here: http://quantum-espresso.org/wiki/index.php/Input_Data_Description But all of them contain strings marked as * here: ... &system ibrav=4, * celldm(1)=4.6189, * celldm(3)=12.681, * nat=4, * ntyp=1, * ecutwfc=18.0, nbnd=16 / ... ATOMIC_SPECIES C 12.0 C.pz-vbc.UPF ATOMIC_POSITIONS {crystal} * C 0.0000000 0.0000000 0.0000000 * C 0.3333333 0.6666666 0.0000000 * C 0.0000000 0.0000000 0.5000000 * C 0.3333333 -0.666666 0.5000000 * ... ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=447448&aid=2895028&group_id=40728 ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
