[QE-users] Lattice Constant Choice for Ni₂TiGe (Full-Heusler) Calculations

[Lorenzo Paulatto]

> optimization using Quantum ESPRESSO:
>
>   * VC-RELAX gave a lattice constant of 4.23 Å
>   * RELAX gave a lattice constant of 5.82 Å
>
Hello,

"relax" does not give you a lattice constant, it uses whatever you gave 
it in input. If I were you, I would wonder why my initial guess was so 
far off (i.e. does it come from experiment, from literature 
calculations) and if there is a chance that my input was completely 
wrong (wrong convergence or wrong geometry).

hth


> I'm a bit confused about which lattice constant I should use for my 
> subsequent calculations. Could anyone advise on which value is more 
> appropriate, or explain why there is such a difference between the two?
> Thank you in advance for your help!
>
>
> *Jonathan KONYI , PhD Student*
> Centre Africain d'Excellence sur les Batteries(CAEB)
>
> Département de Chimie Industrielle , Faculté Polytechnique
> */Université de Lubumbashi/*, Congo-Kinshasa
>
> e-mail: konyi.kakulu at unilu.ac.cd
> Phone(WhatsApp) : +243998884423
> Web page: https://sites.google.com/view/jonathan-konyi/acceuil?pli=1 
> <https://sites.google.com/view/jonathan-konyi/acceuil?pli=1>
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250623/4a01c083/attachment.html>