[Wien] Optimize and Geometry minimization

[Peter Blaha]

>    I encounter some questions about Optimize and Geometry minimization,my optimize procedure is (1) loop over different coa's at constant volume
>    Since what i'm calculating is impurity system,so I should do geometry minimization.In optimize.job I use  min -I -j "runsp_lapw -orb -so -cc 0.001 -i 40 ",

No wonder that the minimization fails. You must use "force"-convergence,
otherwise your forces are not correct. Furthermore, you cannot use -orb nor
-so when you want correct forces !

 min -I -j "runsp_lapw  -cc 0.001 -i 40 -fc 1 "


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------