[DFTB-Plus-User] no detailed.xml file as input file for the waveplot_process

[Bálint Aradi]

Dear Hafid,

Using the current stable binary from the website and the example from
the recipes

https://dftbplus-recipes.readthedocs.io/en/latest/basics/waveplot.html

I get a detailed.xml file. Could you test, whether that combination
works for you? Note: in the example the ParserVersion should be set to 4
(not to 7) to convert the input file correctly.

Best regards,

Bálint



On 14.12.20 21:14, khalfoun hafid via DFTB-Plus-User wrote:
> Dear Users,
> 
> I 'm trynig to plot wave functions for my system.
> However , I don't find *the detailed.xml* files although this option (
>  *WriteDetailedXml = Yes *)  ) has been activated in the dftb_in.hsd
> file that precedes the waveplotting step.
> 
> the *eigenvec.bin* and *detailed.out* files have been obtained , but
> neither *dftb_pin.hsd* , nor *detailed.xml* files as output data.
> 
> I 've got this 'warning' message
> Note: The following floating-point exceptions are signalling:
> IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG
> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> 
> what could be the origin of this error ? the atom positions inside the
> geometrical configuration of the system  ( the input.gen file ) ?
> how do we skirt it ?
> is it possible to 'exploit' the detailed.out instead detailed.xml files
> ? are the files equivalent ?
> 
> /Thanks ,
> /
> /
> /
> /hafid/
> 
> 
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-- 
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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