[QE-developers] SCF convergenge

[Giovanni Cantele]

PS as far as I can understand, you've written the message to the developer
list, it can be more coefficient to use the users list
-- 

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 gio 12 giu 2025 alle ore 12:39 Giovanni Cantele <
giovanni.cantele at spin.cnr.it> ha scritto:

> 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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