[QE-users] convergence issue

[David Kostov]

 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

    On Friday, August 16, 2019, 2:40:56 a.m. CST, David Kostov <dkca at yahoo.com> wrote:  
 
 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
  
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