[gpaw-users] Wrong work function in text output

[Jens Jørgen Mortensen]

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