[Pw_forum] question about press_conv_thr

[Jeffrey McMahon]

Dear all,

Which is more important for a vc-relax calculation with external pressure,
the absolute or relative magnitude of press_conv_thr? I am thinking the
latter, because if I were to perform a vc-relax at a pressure of 2000 kbar
it would seem as if the default value of press_conv_thr=0.5 is fine.
However, if the pressure were 20000 kbar then press_conv_thr=0.5 seems
rather small. So at very high pressures is a relative convergence value,
such as 1e-4*P (e.g., 2 at 20000 kbar), a more appropriate quantity? Thanks
in advance.

Jeffrey M. McMahon

The Institute for Condensed Matter Theory
Department of Physics
University of Illinois at Urbana-Champaign
Urbana, IL 61801-3080
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