[Pw_forum] pressure from pw calculation-further more

[Paolo Giannozzi]

On Thursday 20 January 2005 02:41, W. YU wrote:

> for ecut in 16 ; do

this is way too low to obtain a decent value of the pressure.
With 20 and 24 Ry (second and third column respectively) 
you get something more sensible:

7.3   217.12 961.66
7.5  -300.08 448.44
7.7  -638.97  84.99
7.9  -877.89 -169.95
8.1 -1013.72 -343.91

By the way: the file produced by "ev.x" contains in the fourth
column the pressure (in Kbar) deduced from the fitted equation
of state (I just realized that it is not written anywhere)

Paolo