[Pw_forum] Meaning of press parameter

cesards at msi.umn.edu cesards at msi.umn.edu
Fri Jun 30 23:42:19 CEST 2006


Press is the external pressure. In variable cell shape MD, the external
pressure is a parameter in the Lagrangian of the system. If you are
optimizing cell shape with VCS-MD in damped mode, pwscf will find the cell
shape that makes the diagonal components of the stress tensor equal the
external pressure and the non-diagonal ones equal zero. This is why it is
called “target” pressure.

Cesar R. S. da Silva





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