[Pw_forum] Seeking guidance for calculating lattice parameter.

[raj hajra]

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.
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