[gpaw-users] Wrong work function in text output

[Ask Hjorth Larsen]

Hello Zhenhua

No, I think this is 100% my fault; probably I checked in from the wrong svn
working tree or something else of that order of magnitude.

Best regards
Ask

2015-02-11 3:24 GMT+01:00 Zhenhua Zeng <zeng46 at purdue.edu>:

>  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>
> 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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>
>
>
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