<div dir="ltr">Dear Balint, <div><br></div><div>thank you for your help,</div><div><br></div><div>Best regards,</div><div>Roozbeh</div><div><br><div><span style="color:rgb(80,0,80)"><br></span></div><div><span style="color:rgb(80,0,80)"><br></span></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 19, 2019 at 5:08 AM Bálint Aradi <<a href="mailto:aradi@uni-bremen.de">aradi@uni-bremen.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Roozbeh,<br>
<br>
> I wonder why the overlap values are so large, are not the RAW values<br>
> normalised ? <br>
<br>
The first few lines are only placeholders (historical heritage...).<br>
Aftert that, the overlap integrals are less than one. For homonuclear<br>
cases, identical orbitals (e.g. H-H  Sss0) give values close to 1 (makes<br>
sense), while different orbitals or heteronuclear cases yield values one<br>
order of magnitude lower.<br>
<br>
> To check this, I am searching where skHamCont and skOverCont  are read<br>
> from  .SKF but have not found it yet, <br>
<br>
The reading of skf and construction of the containers happens in<br>
multiple steps at multiple places:<br>
<br>
<a href="https://github.com/dftbplus/dftbplus/blob/master/prog/dftb+/lib_type/oldskdata.F90" rel="noreferrer" target="_blank">https://github.com/dftbplus/dftbplus/blob/master/prog/dftb+/lib_type/oldskdata.F90</a><br>
<br>
<a href="https://github.com/dftbplus/dftbplus/blob/1a31db05a60ad37ce9013b66dca4388a94b72817/prog/dftb%2B/lib_dftbplus/parser.F90#L2526" rel="noreferrer" target="_blank">https://github.com/dftbplus/dftbplus/blob/1a31db05a60ad37ce9013b66dca4388a94b72817/prog/dftb%2B/lib_dftbplus/parser.F90#L2526</a><br>
<br>
<a href="https://github.com/dftbplus/dftbplus/blob/master/prog/dftb+/lib_dftb/slakocont.F90" rel="noreferrer" target="_blank">https://github.com/dftbplus/dftbplus/blob/master/prog/dftb+/lib_dftb/slakocont.F90</a><br>
<br>
<br>
I hope this helps.<br>
<br>
  Best regards,<br>
<br>
  Bálint<br>
<br>
<br>
-- <br>
Dr. Bálint Aradi<br>
Bremen Center for Computational Materials Science, University of Bremen<br>
<a href="http://www.bccms.uni-bremen.de/cms/people/b-aradi/" rel="noreferrer" target="_blank">http://www.bccms.uni-bremen.de/cms/people/b-aradi/</a><br>
<br>
<br>
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</blockquote></div>