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Hi Stephen,
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<div class="">I recommend you to use the pseudopotentials listed <a href="https://dalcorso.github.io/pslibrary/PP_list.html" class="">here</a> unless you have a special reason.</div>
<div class="">And your K_POINTS seems too large.</div>
<div class="">First try with 4 4 2 and increase them if you need.</div>
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<div class="">HTH,</div>
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<div>============================================</div>
<div>Minkyu Park</div>
<div>Research Institute of Basic Sciences, University of Ulsan,</div>
<div>93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</div>
<div><a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
<div class="">============================================</div>
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<div class="">On 25 Jan 2021, at 4:32 PM, Kazume Nishidate <<a href="mailto:nisidate@iwate-u.ac.jp" class="">nisidate@iwate-u.ac.jp</a>> wrote:</div>
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<div dir="auto" class="">Hi <span style="color:#091439;font-family:Helvetica Neue" class="">Stephen,</span><br class="">
<br class="">
I'm a beginner of QE, but I also encountered the smiler<br class="">
problems. I tried the following options.<br class="">
<br class="">
You can try<br class="">
mixing_mode='TF'<br class="">
instead of 'local-TF' when the system is metal or semi-conductor.<br class="">
It may increase the stability of the scf cycle.<br class="">
<br class="">
<br class="">
Alternately, you can try the option:<br class="">
---<br class="">
diagonalization="cg"<br class="">
---<br class="">
in the &electron section. It will perform the diagonalization with<br class="">
stability but in much slower pace.<br class="">
<br class="">
<br class="">
I once read a comment relating to the topic in which it was<br class="">
recommended to use small value for the mixing_beta, say mixing_beta =<br class="">
0.2. Unfortunately, it did not work in my case.<br class="">
<br class="">
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敬具 西館<br class="">
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<span style="background-color: var(--backgroundColor);" class="">best regards</span><br class="">
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<a href="mailto:nisidate@iwate-u.ac.jp" class="">nisidate@iwate-u.ac.jp</a></div>
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<span class="" style="text-align: -webkit-auto;"><a href="mailto:kazume.nishidate@gmail.com" class="">kazume.nishidate@gmail.com</a></span></div>
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<div dir="auto" class="">2021年1月25日 15:31 +0900、Stephen Zhang <<a href="mailto:lolzen@berkeley.edu" class="">lolzen@berkeley.edu</a>> のメール:</div>
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Hi Everyone,</blockquote>
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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.</blockquote>
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