[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!
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Best regards
Xiyong Wu(X.Y.Wu)
E_mail:xywu at imr.ac.cn
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