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 <[email protected]>
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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