[DFTB-Plus-User] waveplot - Missing child: Geometry

[Bálint Aradi]

On 10/07/2012 04:38 PM, R.Perez Garcia wrote:
> Dear DFTB+ specialists,
> 
> I am trying to make waveplot work for my systems, but I believe I need
> your help to be able to do so.
> 
> I did modify the wfc.mio-1-1_wSi.hsd (as I am using mio but including Si
> from pbc) and included in the path so waveplot_in.hsd can find it.. and
> it does find.

 It should not be in the path, it must be included in the
waveplot_in.hsd file.

> 
> I have the geom.gem, the eigenvector.bin and the detailed.xml in the
> directory where I have copied waveplot_in.hsd.
> 
> If I run the script to queue my job, the dftb_in.hsd is modified
> automatically and then I get an error in dftb_in.out
> /Interpreting input file 'dftb_in.hsd'
> --------------------------------------------------------------------------------
> ERROR!
> -> Missing child: Geometry
> Path: dftb_in/
> 
> I have all the atoms of my system described in the wfc.mio..., so, I
> have no clue what I should do.  Could you please give me a hint?
> 


 Maybe, there is some misunderstanding regarding the use of waveplot.
You must execute basically two steps:

1) Carry out a normal DFTB+ run for your system. Make sure, you set the
options for printing out the eigenvectors and detailed.xml. The input
file for DFTB+ is of course the "dftb_in.hsd" file.

2) Create a "waveplot_in.hsd" file with the proper settings for the
waveplot program. Specifiy the correct file names for the eigenvector
file and the detailed.xml file therein, and include the basis
definitions for your atoms (either directly or from file via the <<+
operator.) Then run waveplot, to create the cube-files.

I hope, this clears the issue somewhat.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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