Dear Raj, You can use EOS or vc-relax calculation for lattice parameter of system. You can also find much more important information regarding this issue on pw forum.
On Fri, Jun 27, 2014 at 4:28 PM, raj hajra <rajjhajra at gmail.com> wrote: > > 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. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140627/c72d0f63/attachment.html
