[QE-developers] SCF convergenge

[Giovanni Cantele]

Hi,

1) check your input structure, I tried to visualize it and I have some
doubts about its correctness
2) did you try to converge the structure without N2 first?
3) for bad convergence problem you can reduce mixing_beta down to 0.5, 0.2
or 0.1 maybe
4) since in your input a, b and c have approximately the same length, I
think that you should sample
the Brillouin zone with a 2x2x2 grid, no reason why to use only one point
along third direction


If you think it can be useful, you might send an input/output of the
calculations you say have convergence,
to try to check possible differences, if any.
Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mer 11 giu 2025 alle ore 17:32 Aditi Chandrasekar <
aditi.chandrasekar at apu.edu.in> ha scritto:

> Dear QE Developers,
>
> I don't know why this system is not converging. Please check the attached
> input and output files and please let me know what you think. Other similar
> systems with hydrazine etc on the same catalyst substrate are all
> converging. Only this one with N2 on the catalyst is not.
>
> Thanks and regards,
> Aditi
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