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
