[Pw_forum] question about relax

xywu xywu at imr.ac.cn
Wed Jan 19 02:02:55 CET 2005


Dear All,

I used pw.x to perform ionic relaxation (relax).
But i find  the progam end when scf  cycles is  50 whether bfgs 
converged or not.
                                                                               
    eg. the calculation stops at : " number of scf cycles    =  50
     number of bfgs steps    =  47". But the optimized structure is not 
obtained.

What's the matter with it.
Please give me some advice.
Thank you in advance!

-- 
------------------------------------------------------------
Best regards

Xiyong Wu(X.Y.Wu) 

E_mail:xywu at imr.ac.cn








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