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

[Jonathan Konyi Kakulu]

Hello everyone,
I'm currently working on Ni₂TiGe in the Full-Heusler structure (MnAlCu₂-type, FCC). I've performed structural optimization using Quantum ESPRESSO:

  *   VC-RELAX gave a lattice constant of 4.23 Å
  *   RELAX gave a lattice constant of 5.82 Å

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

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