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

[Bálint Aradi]

Dear Hafid,

Yes, indeed. From parser version 5 and above, the eigenvector writing
option was moved into the new Analysis block.

DFTB+ is always backwards compatible with old inputs, provided the
ParserVersion is set correctly. The parser version of your current
binary is always printed on stdout and the ParserVersion option is
always set in dftb_pin.hsd, which contains the full input with all
default options set.

Anyway, I've fixed the issue and created a PR

https://github.com/dftbplus/recipes/pull/22

so it will be soon corrected also on readthedocs.io. Maybe, next time
you can make a PR yourself, if you find similar trivial issues with
DFTB+ or its documentation. ;-)

Best regards,

Bálint



On 15.12.20 21:23, khalfoun hafid via DFTB-Plus-User wrote:
> 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                                      yes
> dftb+ (20.1 anaconda)                      7 ->
> 9                                      yes
> 
> dftb+ ( 19.1 )                                      4 -> 7
>                                      yes
> dftb+ ( 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                                      yes
> dftb+ (20.1)  anaconda)                      7  -> Error
>                             no output data
> 
> dftb+ ( 19.1 )                                      4 -> 7
>                                      yes
> dftb+ ( 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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> 
>>
> 
> 
> -- 
> 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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-- 
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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