simple ... u are using "MD.variablecell = true" .. then every time your final cell goes to the same configuration!
Cheers NH On Mon, May 19, 2008 at 12:19 PM, Sonia Mehra <[EMAIL PROTECTED]> wrote: > Dear Siesta Users, > Can any one help me in telling that what changes I should make in attached > file of MgO.fdf to get the e vs V curve .As I have changed the lattice > constant also but the value of total energy at every stage is coming same. > > thanks in advance to all > > with regards > Sonia Mehra > > ------------------------------ > Has your work life balance shifted? Find > out.<http://in.rd.yahoo.com/tagline_glue_5/*http://in.search.yahoo.com/search?&fr=na_onnetwork_mail_taglines&ei=UTF-8&rd=r1&p=work+life+balance> >
