[Wien] energy vs b/a curve

[susanta mohanta]

you have to do volume optimisation, so depending upon your crystal structure
you vary b/a
I.e.  -5% ,-3% 0 3 and 5% and run scf, when it converges you can plot b/a vs
energy.I think
you want to optimise your structure.you should have gnu plot installed.


On Tue, Jan 6, 2009 at 5:22 PM, ritabrata bhowmick <rito at rcais.res.in>wrote:

> Dear Wien users,
>                How can I plot energy vs b/a in WIEN2k ?
>
>
>  Thanks in advance.
>
>  Ritabrata
>  RCAIS
>
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-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
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