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://pwscf.org/pipermail/pw_forum/attachments/20140627/8095740d/attachment.html
