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 : [email protected] [email protected]
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