[Pw_forum] Etot in cp.x vs pw.x

[Stefano de Gironcoli]

comparing apples with oranges it's usually not a great idea.
make a sensible comparison and report the result if it still puzzles you.
best,
  stefano

On 07/22/2012 10:55 PM, sylvian wrote:
>
> Hello
>
>   
>
> cp.x is printing an Etot at the end of the run (in my case something like
> -47 Ha). Taking its state at the end of the run, i.e. ions positions and
> charge density, as an input to pw.x (admittedly with a different
> pseudopotential)  I am getting a "total energy" differing by an order of
> magnitude (in my case -800 Ry).
>
>   
> I guess that these two quantities are supposed to be somehow related, so
> what are they representing and why are they so different ?
>
>   
> ---------------------------------------------------
>
> Sylvian Kahane
>
> Nuclear Research Center - Negev
>
> P.O.Box 9001, Beer-Sheva, 84190
>
> Israel
>
> Physics Dept. fax: 972-8656-7878
>
> email:  <mailto:skahane at bgumail.bgu.ac.il> sylviankahane at gmail.com
>
> ---------------------------------------------------
>
>   
>
>   
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120722/bf2a9f32/attachment.html>