[Pw_forum] error in vc-md at 700K, 72GPa calculations

[WANG Wei]

Thank you, Stefano de Gironcoli. But I could not find the meanings of
valules in the ave,  avec,  e,  eal,   p,   tv files.
I note that the these values are defined in vcsmd.f90. However, I could not
understand of some variables. Where can I find the declarations of these
variables?

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     WRITE( iun_e,   101 ) ut, ekint, edyn, pv, nst
     WRITE( iun_eal, 103 ) uta, eka, eta, utl, ekla, etl, nst
     WRITE( iun_ave, 104 ) avu, avk, nst
     WRITE( iun_p,   105 ) press, p, avp, nst

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

On 1 July 2011 16:18, Stefano de Gironcoli <degironc at sissa.it> wrote:

> the unit of pressure is KBar.. you can know it from the documentation,
> for instance INPUT_PW.html
>
> sometime it's useful.
> stefano
>
> On 07/01/2011 02:11 AM, Hongsheng Zhao wrote:
> > On 06/30/2011 10:42 PM, WANG Wei wrote:
> >> Prof. Giannozzi,
> >> It should be press=720     ! 72GPa.
> >> By the way, what are the values of ave,  avec,  e,  eal,   p,   tv files
> >> in the vc-md calculations.
> >    From where you know  the unit for press should be Gpa in default?  I
> > think for the other things you mentioned above, perhaps you can find
> > hints from the same place.
> >
> > Regards.
>
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