[Wien] Optimize and Geometry minimization

[Peter Blaha]

>    Thank you for your reply,Now I understand that i must use "force"-convergence in "mini".
> But I don't understand that "I cannot use -orb nor -so when i want correct force".
>    After i have finished the following ,  
>  min -j "runsp_lapw -fc 2.0 -i 40", 
> then I do      runsp_lapw -orb -so -cc 0.001 -i 40 . 
> In case.scf file I found that the forces are too large .Is it normal?

SO or LDA+U contribute to E-tot !
The forces are:  F=-dE/dR  and the force contributions due to SO and LDA+U 
-total energy contributions have not been programmed and implemented so far.

                                      P.Blaha
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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/
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