Dear sridhar, Yes, of course, the crystallographic units can not be used in siesta calculation (No symmetric in siesta!).
2009/6/16 Sridhar Neelamraju <neelamraju.srid...@gmail.com> > I imagine siesta uses primitive (Wigner-Seitz)cell parameters whereas > experimentalists prefer crystallographic units. Could someone else confirm > the same please? > > 2009/6/16 samtong <zjx...@gmail.com> > > Deal all, >> Attached is the .fdf file. >> The Pseudopotencial and basis sets of C, H, O, N, S in the system are >> downloaded from siesta website. But the calculated lattice parameters are >> almost doubled than experimental value. Could anyone tell me where i am >> wrong? Thank u very much. >> >> Chales >> > > > > -- > Sridhar Neelamraju > PhD Student, Jansen Group > Max-Planck-Institute for Solid State Chemistry > Stuttgart, Germany - 70569 > > E-mail:s.neelamr...@fkf.mpg.de <e-mail%3as.neelamr...@fkf.mpg.de> > Landline: (+49)0711-12164749 > Mobile: (+49) 0176-70128213 >
