Dear Sir, Please tell how to resolve this problems as i am sure about the position of atoms.. My a, b, c are also in Angstrom. Secondly, when i am running the same file through PWGui, it is giving error---- wrong number of columns.How to proceed further.
Thanks On Fri, Jul 17, 2009 at 4:26 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > > On Jul 17, 2009, at 12:36 , dev sharma wrote: > > > The output structure in XCRYSden window is seemed to be right > > but it isn't. The messages below mean one thing: your data is > wrong. Remember that a,b,c are in ANGSTROM, and that the > lattice vectors are those described in the documentation and > reprinted on output (i.e. not necessarily the axis you like) > > > WARNING: Atom 1 and atom 12 are very close !!! > > Atom 12 deleted !!! > > WARNING: Atom 2 and atom 122 are very close !!! > > Atom 122 deleted !!! > > WARNING: Atom 3 and atom 14 are very close !!! > > Atom 14 deleted !!! > > WARNING: Atom 4 and atom 123 are very close !!! > > Atom 123 deleted !!! > > WARNING: Atom 5 and atom 16 are very close !!! > > Atom 16 deleted !!! > > WARNING: Atom 6 and atom 124 are very close !!! > > Atom 124 deleted !!!...... > > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090717/1e4f404b/attachment-0001.htm
