[QE-users] Working principle of press tag in vc relax calculation

[Stefano de Gironcoli]

vcrelax applies the chosen relaxation strategy (by default BFGS) using 
the enthalpy (E+PV) as target function to minimize.

stefano

On 28/03/25 15:56, Anupriya Nyayban wrote:
> Dear experts and users,
>
> I am curious to know how exactly 'press' tag  in vc relax works to 
> provide the relaxed lattice parameters and angles. I have observed 
> that 'press' tag in vc relax do not replicate the phase transition.
> It will be a great help if anyone put some light on it.
>
> Thanks and regards
>
> Anupriya Nyayban
> PDF, IISER Kolkata
>
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