[gpaw-users] Wrong work function in text output

[Ask Hjorth Larsen]

(The previous code needed to be fixed though because it would not work
correctly in parallel, and did not need to explicitly calculate an average.)

2015-02-11 14:20 GMT+01:00 Ask Hjorth Larsen <asklarsen at gmail.com>:

> 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
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>>
>>
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>>
>>
>
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