OK, That was! I didn't realize you had already spotted the issue! Many thanks, Piero -- Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom
e-mail: [email protected] mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ________________________________________ From: Robert Hanson [[email protected]] Sent: Tuesday, March 23, 2010 2:49 AM To: [email protected] Subject: Re: [Jmol-developers] Crystal reader Yes, is that the problem I just fixed for mgo_slab.out? I'll take a look. On Mon, Mar 22, 2010 at 11:24 AM, P.Canepa <[email protected]<mailto:[email protected]>> wrote: Dear Bob, I forgot a very important thing about the CRYSTAL reader! In CRYSTAL, SLAB or POLYMER systems can be generated reducing the periodicity of an initial crystal solid with 3D! Our Jmol reader doesn't have this option and therefore it makes mistake reading these files! I uploaded an example called as : Pb_10_fullopt.out! Can you have a look? You will see the crystal being catted along one miller plane winch represents the final surface! Do you think is it possible to add this features! would this mean to change a bit the header method part of our reader? -- Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: [email protected]<mailto:[email protected]> mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Jmol-developers mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/jmol-developers -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
