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

[khalfoun hafid]

Dear Balint , 
the detailed.xml file does'nt appear as output data due to this note :  

Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

Do you know what can be the origin of this "Note" inside the calculations ?  

P.S. " eigenvec.bin" and "detailed.out" have been obtained.

Thanks,
Hafid


   Le mardi 15 décembre 2020 à 21:23:36 UTC+1, khalfoun hafid via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> a écrit :  
 
 Dear Balint , 
I'm checking the example of H20 :

1. When detailed.xml and eigenvectors.bin are considered separately : 

Options {
  WriteDetailedXml = Yes
  }Analysis{
    WriteEigenvectors = Yes
} we get

                                                      parserserver  conversion           detailed.xml
dftb+ ( 20.1 anaconda)                      4 -> 9                                      yesdftb+ (20.1 anaconda)                      7 -> 9                                      yes

dftb+ ( 19.1 )                                      4 -> 7                                      yesdftb+ ( 19.1 )                                      7 -> 7                                      yes
2. HOWEVER , when they are considered in the same "Options" bloc , .i.e. 
Options {
  WriteDetailedXml = Yes
  WriteEigenvectors = Yes
}
we get 
                                                     parserserver  conversion           detailed.xml
dftb+ ( 20.1 anaconda)                      4 -> 9                                      yesdftb+ (20.1)  anaconda)                      7  -> Error                             no output data

dftb+ ( 19.1 )                                      4 -> 7                                      yesdftb+ ( 19.1 )                                      7 - > Error                              no output data


Hafid 

    Le mardi 15 décembre 2020 à 13:44:29 UTC+1, Bálint Aradi <aradi at uni-bremen.de> a écrit :  
 
 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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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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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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