[Wien] possible pressure-induced transition

[Víctor Luaña Cabal]

On Thu, Feb 27, 2014 at 02:31:21AM -0800, MAHDI SALMANI HIRMAND wrote:
> Dear Dr. Stefaan,
> Thanks for your reply.
> Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1( Volume of two phases at optimized volume)
> Is it correct?
> 
> usually in paper, they find possible pressure-induced phases transition by using Gibbs data.
> they find difference of Gibbs energy (DeltaG) from two phases and find the pressure which in it DeltaG=0.
> Can you guide me how i can do that?
> I know Gibbs=E + PV at zero-temperature.
> Can you guide me how i can find data (E,P,V) for gibbs calculations in WIEN2k.
> With best,
> Mahdi  

That road has already been explored. Check:

1: <http://cpc.cs.qub.ac.uk/summaries/ADSY>

and the more stable version of the same code

2: <http://cpc.cs.qub.ac.uk/summaries/AEJI_v1_0.html>
3: <URL:http://cpc.cs.qub.ac.uk/summaries/AEIY_v1_0.html}

If you want to read the associated papers: 

1: <http://dx.doi.org/10.1016/j.comphy.2003.12.001>

2: <doi:10.1016/j.cpc.2011.04.016>
3: <doi:10.1016/j.cpc.2011.05.009>

Regards,
         Dr. Víctor Luaña
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