> I want to learn how to calculate 4f electron, I do it as FAQ showed: > "Open core" treatment of 4f(5f) electron?? but there is something error after > I modified the case.inc case.in1 case.in2: > > first, it shows "SELECT error", so I using small mixer parameter; > but it shows "Fermi error" now, and then shows "L2main - QTL-B error"? > > how can I do it? and which is the better way to calculate 4f electron? > The open core method is obsolete. Consider LDA+U or hybrid functionals instead. See for instance:
Torumba et al., PRB 77, 155101 (2008), http://link.aps.org/abstract/PRB/v77/e085123 Tran et al., PRB 77, 85123 (2008), http://link.aps.org/abstract/PRB/v77/e155101 Torumba et al., PRB *74*, 014409 (2006), http://link.aps.org/abstract/PRB/v74/e014409 Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
