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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
