Hi,
I tried to run your calculation with the only difference that:
i) qe version il 7.2 instead of 7.3
ii) pseudopotentials are La.pbe-spfn-kjpaw_psl.1.0.0.UPF
Mn.pbe-spn-kjpaw_psl.0.3.1.UPF O.pbe-n-kjpaw_psl.1.0.0.UPF
The calculation is running and completed the first scf cycle giving as
output total force 0.004199, pressure -220.25, total energy -6961.50519193,
total magnetization 35.01.
Now, I would exclude that changing the version of qe would transform a
converging calculation into a non converging one. There could be some issue
in your pseudo,
but this is unlikely too, because I did not use pseudos from a
completely different library. So, I'm not sure about what makes difference
between my and your calculation.
By the way, during the calculation I also got suspicious messages saying
that
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
and which however did not prevent the calculation from converging.
Just to check, i rerun the same run, changing only smearing to 'mv'. This
also gave a converged calculation with total force 0.001821, but in 24
iterations (within the 1st scf cycle) instead of the 45 of the previous run.
So, although I couldn't exactly explain why my calculation is converging
and yours is not, I would suggest changing the smearing.
Also consider that within the UPF file for La I downloaded, the suggested
ecutwfc is 74 Ry, due the fact that La orbital require more plane waves to
be accurately described. So I would certainly make some convergence tests
to see possible differences between 60 Ry (yours) and 74 Ry (suggested).
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: [email protected] <[email protected]>
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 ven 25 ott 2024 alle ore 11:22 Hüseyin Yasin Uzunok via users <
[email protected]> ha scritto:
> Dear Users,
> I want to make a VC relaxation for a 2x2x2 supercell of laMno3
> perovskite compound. I tried several approaches. Even though it seems to
> give a reasonable energy value at first, the energy values become
> unacceptable. I couldn't find any obvious error in my input file, so it
> would be nice if you could tell me what I did wrong. Please see the
> attached input and output files.
> Best regards.
>
> Yasin
> Sakarya University
>
>
> --
>
>
> Fen Fakültesi
>
> *Doç. Dr. Hüseyin Yasin UZUNOK*
>
> 0264 295 61 92 <0554+730+01+35> [email protected]
> http://hyuzunok.sakarya.edu.tr/
> / H. Yasin Uzunok <https://www.facebook.com/H.%20Yasin%20Uzunok> /
> Galanduil <https://twitter.com/Galanduil>
> Sakarya Üniversitesi Esentepe Kampüsü Kemalpaşa Mahallesi Üniversite
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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