[ADF-LIST] Coulomb potential from RUNKF

Pier Philipsen philipse at scm.com
Mon Sep 4 16:49:48 CEST 2017

Dear Xing,

If you want the coulomb potential (including the contribution of the nuclei) on a regular grid this is explained in the example


See also


The specific key that you want is “v(coulomb)”.

If you want to know it on an arbitrary set of points you need a very recent (trunk) version. Per svn revision 61046 (today) I added this option for both band and dftb (nao). The relevant examples are

$ADFHOME/examples/band/GridKey    (last calculation)

(and for dftb


You can specify your points on a text file and you should set the output also to a text file, as the other formats (t41 and vtk) support only regular grids.

This version, or one with a higher svn revision number will become available here

https://www.scm.com/support/downloads/development-snapshots/ <https://www.scm.com/support/downloads/development-snapshots/>

Finally you should be aware that there is a potential shift of the atomic positions. The value of this shift can be found in the RUNKF variable “GeomType%stdvec”. This is the geometrical center and is subtracted from the original coordinates.

Best regards, Pier

> Op 30 aug. 2017, om 18:38 heeft Xing Chen <xzc4 at psu.edu> het volgende geschreven:
> Dear all,
> I want to calculate Coulomb potentials from file RUNKF generated by BAND. I know densf can do it from file TAPE21, but not work for RUNKF. Any idea to deal with this problem?
> Thanks for your attention.
> Best wishes,
> Xing
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