[Pw_forum] Pressure calculations with 2 different versions

[Paolo Giannozzi]

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

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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