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 Planet Earth is in the hot seat. Know more - http://in..search.yahoo.com/search?&fr=na_onnetwork_mail_taglines&ei=UTF-8&rd=r1&p=global+warming
MgO.fdf
Description: application/vnd.fdf