[gpaw-users] AE electrostatic potential

[Jens Jørgen Mortensen]

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

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

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

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