[Wien] Optimize and Geometry minimization

yxl at email.jlu.edu.cn yxl at email.jlu.edu.cn
Mon Jan 2 09:38:46 CET 2006


Dear Peter ,
   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?
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?                                
                                        yours sincerely,hongxia


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