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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