[gpaw-users] Wrong work function in text output

[Ask Hjorth Larsen]

Oops, sorry!

Will make this testable shortly.
El 10/02/2015 15:51, "Jens Jørgen Mortensen" <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
>
> _______________________________________________
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> gpaw-users at listserv.fysik.dtu.dk
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