[QE-users] Convergence Issues?

[박민규]

Hi Stephen,

I recommend you to use the pseudopotentials listed here<https://dalcorso.github.io/pslibrary/PP_list.html> unless you have a special reason.
And your K_POINTS seems too large.
First try with 4 4 2 and increase them if you need.

HTH,
============================================
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
============================================

On 25 Jan 2021, at 4:32 PM, Kazume Nishidate <nisidate at iwate-u.ac.jp<mailto:nisidate at iwate-u.ac.jp>> wrote:

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

nisidate at iwate-u.ac.jp<mailto:nisidate at iwate-u.ac.jp>
kazume.nishidate at gmail.com<mailto:kazume.nishidate at gmail.com>
2021年1月25日 15:31 +0900、Stephen Zhang <lolzen at berkeley.edu<mailto:lolzen at berkeley.edu>> 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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