[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

$ADFHOME/examples/band/GridKey

See also

https://www.scm.com/doc/BAND/Input/Restarts.html#plots-of-the-density-potential-and-many-more-properties

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

$ADFHOME/examples/dftb/DFTB_NAO)

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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> ADFlist mailing list
> ADFlist at scm.com
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