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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100918/f58d4056/attachment.htm
