[Wien] Optimize and Geometry minimization

[Peter Blaha]

>    Thank you very much for your reply,But I don't fully understand your meaning,Do you mean: After I've finished min -j "runsp_lapw -cc 0.001 -fc 1 "--result1
>      When  -orb -so ,There is no need mini again. using the mini result1 is ok?

"result1" is ok (is the best you can get with WIEN2k).

when you run mini again including -orb -so; your results would be wrong.


> And in the mailing-list i find the following:
>      "Set FOR yourself for the entire cycle.  This will make the
>     calculation take longer in the lapw2 step, but you can just use
>     -ec."    But you tell me
>     "You must use "force"-convergence,otherwise your forces are not correct."
> How to understand that?                                

By using -fc X       the script changes in the last iteration TOT to FOR.

So "force-convergence" is "the same" as setting FOR yourself.

Please read the usersguide ! Print it and put it next to your bed and study it
every evening just before falling asleep!


                                      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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