[Wien] How to get 3D electrostatic potential

[Laurence Marks]

You can use the Mott formula for the appropriate reciprocal lattice
vectors (think about it...)

2012/1/23 Yin Wanjian <wanjianyin at hotmail.com>:
> Dear Wien2K-ers,
>
>      From the UG, I know that we can use lapw5 to get the 2D
> electropotential for selected slice. My question is that is it possible to
> get the 3D potential, since I am interested in the xy-slice-average
> potential along a z line. Certainly, picking up a large number of xy surface
> along z direction could be one choice. While it need a lot of repeated 'x
> lapw5'. If 3D potential could be gotten in a single file, it is more
> convenient.
>
> Thanks,
> Wanjian Yin
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi