[Wien] Structural phase transition

[Subhasis Panda]

Yet to receive any help. Looking for some responses from  experts.

On Sun, May 19, 2019, 12:27 AM Subhasis Panda <onnyorup.iit at gmail.com>
wrote:

> Dear experts,
> I've used Wien2k and subsequently Gibbs2 package to study structural phase
> transition between two polymorphs of a material. The enthalpy vs pressure
> plot at T=0K gives me the transition pressure for a particular transition.
> However, when I try to plot difference of Gibbs free energy at P=0 GPa it
> doesn't cross zero. But, the literature is showing transition temperature
> for the phase transition.
> So, my questions are
> 1) How to determine the transition temperature at P=0 GPa or at any
> pressure?
> 2) How do we get the variation of transition pressure with temperature?
> Looking forward for your valuable comments.
> Any reference in this direction is most welcomed.
> Thank you in advance for the help.
>
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