On Thursday 19 January 2006 11:55, merlin.meheut at lmcp.jussieu.fr wrote: > with the version 1.3.0 and 2.1.4, with an (almost) identical input file, > I find 2 very different calculated pressures
you should verify what you get with later versions, and if you get the same results on different machines. Pressure is quite sensitive to the quality of convergence and to numerical noise. In a supercell containing a molecule, it is a rather meaningless quantity anyway. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
