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.kak...@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 listus...@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
_______________________________________________________________________________
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 list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
