[QE-users] Scf after relax

[Giovanni Cantele]

Dear Ricardo,

I think this couldn't/should'n happen unless something has changed from the
relax to the scf run. Maybe, if you could share input/output of relax and
scf, it could be possible to figure out what's going on.

For example: did you keep fixed some atoms or atomic coordinates in the
relax and then you did not specify the variable used to fix atomic
coordinates in scf?

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 gio 11 mag 2023 alle ore 21:15 Ricardo Cecconello <
rcecconello at ucs.br> ha scritto:

> Dear QE users,
>
> After relaxing the structure of a compound, I realized some SCF
> calculations using the optimized atomic positions (both taking the
> positions as in the output file and in the .xml file). Although
> maintaining the other options the same, I found a total force that is six
> times larger than that in the final relaxation cycle and some components of
> the force are 14 times larger. What could be happening?
>
> PS: the relaxation was NOT vc-relax, which I know gives different results
> at the final cycle.
>
> Enviado via UCSMail.
> _______________________________________________
> 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 users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230511/eaa349c5/attachment.html>