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

khalfoun hafid h_khalfoun at yahoo.com
Mon Dec 14 21:14:02 CET 2020


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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