[gpaw-users] AE electrostatic potential

[Toma Susi]

Dear Jens Jørgen,

Everything seems to run fine, we will do a couple of systems where there is Wien2K data available and compare the results. But intially looks very promising :)

Thanks a lot, we'll be sure to report on the progress!

-Toma


> On 21 Jun 2016, at 16:43, Jens Jørgen Mortensen <jensj at fysik.dtu.dk> wrote:
> 
> On 06/16/2016 12:05 PM, Toma Susi wrote:
>> Dear Jens,
>> 
>> Did you have a chance to consider this further? Would be great to avoid needing to go to Wien2k for this!
> 
> Latest master has some code to do this now.  See this:
> 
>     https://gitlab.com/gpaw/gpaw/commit/271cc625e408c6efc <https://gitlab.com/gpaw/gpaw/commit/271cc625e408c6efc>
> 
> You can give it a try with the attached h2.py example.  It adds the spherical part of the PAW correction:
> 
>     https://wiki.fysik.dtu.dk/gpaw/devel/electrostatic_potential.html <https://wiki.fysik.dtu.dk/gpaw/devel/electrostatic_potential.html>
> 
> The nuclear charge is replaced by a gaussian, exp(-(r/rcgauss)^2), to avoid dividing by zero.  You can try to play with rcgauss and see what you get.  I did not do much testing ...
> 
> Let me know if you have any questions.
> 
> Jens Jørgen
> 
> <h2.py>

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