Thanks Prof. Blaha for the reply. With warmest regards. K. S. Sharma ------------------------------------------------------------------------------------------------------------------------------
On Thu, Oct 28, 2010 at 9:50 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > However the other problem is not yet resolved. In STRUCTGEN of TiC I >> give the values of lattice parameters a=b=c=4.328A, which after 2-3 >> steps on w2web automatically show >> Mode of calc=RELA, unit=ang >> 8.178738 8.178738 8.178738 90.000000 90.000000 90.000000 >> I am not able to resolve this problem. It seems the values of a,b,c are >> automatically converted from Angstrom to bohr units, but the unit does >> not change from A to bohr units. >> > > Internally (i.e. in the case.struct file) wien2k uses *always* atomic > units. The 'unit=ang' keyword is only meant for the struct generator in > w2web. All is normal, you have no problem. > > Stefaan > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101028/e97110e4/attachment.htm>