[gpaw-users] Wrong work function in text output

[Zhenhua Zeng]

Hi Ask,

It is most likely my fault. We made changes together, but I did not 
test/use it after that due to many reasons. Sorry for that!

Zhenhua

On 2/10/2015 10:48 AM, Ask Hjorth Larsen wrote:
>
> Oops, sorry!
>
> Will make this testable shortly.
>
> El 10/02/2015 15:51, "Jens Jørgen Mortensen" <jensj at fysik.dtu.dk 
> <mailto:jensj at fysik.dtu.dk>> escribió:
>
>     Hi!
>
>     It looks like the work functions that GPAW prints to its
>     text-output for calculations with a dipole-correction are wrong.
>
>     The correct formula is
>
>         -eps_F +- C * mu,
>
>     where eps_F is the Fermi-level, mu is the dipole moment,
>
>         C = 2 * pi / A,
>
>     and A is the surface area.
>
>     Unfortunately, the code was using something equivalent to
>     C=0.529/27.2.  This bug was introduced in revision 9348 (May 2012)
>     so if you are running GPAW version 0.10 you will have this bug!
>
>         *Please check your dipole-corrected calculations*
>
>     The latest development version should be fixed now.  If you have
>     been calculating the work functions from the effective potential
>     as in this tutorial:
>
>     https://wiki.fysik.dtu.dk/gpaw/tutorials/dipole_correction/dipole.html
>
>     you should be fine - it's only the values in the text output that
>     are wrong.
>
>     Many thanks to Rizwan for discovering this bug.
>
>     Jens Jørgen
>
>     _______________________________________________
>     gpaw-users mailing list
>     gpaw-users at listserv.fysik.dtu.dk
>     <mailto:gpaw-users at listserv.fysik.dtu.dk>
>     https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20150210/03302e7d/attachment.html>