[Wien] Optimize and Geometry minimization

yxl at email.jlu.edu.cn yxl at email.jlu.edu.cn
Fri Dec 30 14:36:04 CET 2005


Dear Peter,
   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?
    Would you please explain it in detail ?Thank you in advance!
                                                hongxia
 


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