[Pw_forum] Seeking guidance for calculating lattice parameter.

[Bramha Pandey]

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.
>
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>



-- 
Thanks and Regards
Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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