[Pw_forum] Seeking guidance for calculating lattice parameter.

raj hajra rajjhajra at gmail.com
Fri Jun 27 12:43:40 CEST 2014


Dear Sir/madam

I want to calculate lattice parameter for Fe-Cr alloy as function of
composition by using Quantum espresso for both ferromagnetic and para
magnetic state. I am a beginner of DFT calculation. Can any body guide me?


Similar calculation has been done by using VASP by Olsson et al.
(Ref- Phys. Rev. B, 73, 104416(2006))

-- 
  Raj Hajra
  Scientific Officer C.
  Indira Gandhi Centre For Atomic
  Research.
  Kalpakkam.
  Tamil Nadu.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140627/8095740d/attachment.html>


More information about the users mailing list