Hi Stephen, I'm a beginner of QE, but I also encountered the smiler problems. I tried the following options.
You can try mixing_mode='TF' instead of 'local-TF' when the system is metal or semi-conductor. It may increase the stability of the scf cycle. Alternately, you can try the option: --- diagonalization="cg" --- in the &electron section. It will perform the diagonalization with stability but in much slower pace. I once read a comment relating to the topic in which it was recommended to use small value for the mixing_beta, say mixing_beta = 0.2. Unfortunately, it did not work in my case. 敬具 西館 best regards [email protected] [email protected] 2021年1月25日 15:31 +0900、Stephen Zhang <[email protected]> のメール: > Hi Everyone, > > I'm currently having issues achieving convergence for my SCF calculations > with SOC on nickel intercalated TaSe2. Since it is a metal, I've tried > increasing the total number of bands and that didn't really work. I've also > tried using local Thomas Fermi mixing due to address its elongated unit cell, > as well as increased the ecutwfc and k-point density. So far the best scf > accuracy I can achieve it ~2e-6 eV. One thing I've noticed is when the scf > accuracy reaches 2e-6 eV, it will begin to oscillate from between 3e-6 to > 2e-6 eV. I'm not sure what else to try. Anyways, thank you for reading this > post and if you have any suggestions or tips, I would greatly appreciate > hearing them. >
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