[Pw_forum] Structural changes during vc-relax under pressure

[Subhodip Chatterjee]

Dear QE experts,

Though I don't have much expertise, I'm familiar with the *vc-relax
*calculations
under a specific target pressure. I want to know that if I start from an
experimentally observed geometry and continue to optimize (*vc-relax*) the
system at increasing pressure, is it possible to obtain a probable
structural transition (in which the symmetry changes; suppose cubic to
monoclinic)?

Best regards
Subhodip

=========================
Subhodip Chatterjee
Senior Research Fellow
Department of Chemistry
University of Calcutta
Kolkata, India
e-mail : subhopcqc at gmail.com
            scchem_rs at caluniv.ac.in
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