[QE-users] convergence issue

David Kostov dkca at yahoo.com
Fri Aug 16 10:40:56 CEST 2019


Dear QE experts
I am having a trouble to converge the scf of my system. It is nearly hanging at the;


  iteration #***     ecut=   100.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  5 eigenvalues not converged
     ethr =  9.20E-10,  avg # of iterations = 23.5
for several hundred steps and not converging. I have tried many changes in ELECTRONS section and following is the last one which is corresponding to the current test.
 &ELECTRONS
    mixing_beta = 0.3,
    electron_maxstep = 1900,
    mixing_ndim= 10
    mixing_mode='local-TF'
Can someone please tell me what I can do for this? How can I change the threshold value to lower convergence threshold? 

I checked the "conv_thr", why the calculation does not stop at its default threshold  10^-6?

Thank you in advance and any comment will be appreciated.
Thank youDK
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190816/25ea0c0b/attachment.html>


More information about the users mailing list