<div dir="ltr"><span style="color:rgb(136,136,136);font-size:12.8px">Dear Dr. Bálint,</span><br><div><font color="#888888"><span style="font-size:12.8px">Thank you for your immediate response.</span></font></div><div><font color="#888888"><span style="font-size:12.8px">I will incorporate the suggested change and let you know if error persists.</span></font></div><div><font color="#888888"><span style="font-size:12.8px"><br></span></font></div><div><font color="#888888"><span style="font-size:12.8px">Regards,</span></font></div><div><font color="#888888"><span style="font-size:12.8px">Dharmendra</span></font></div><div><font color="#888888"><span style="font-size:12.8px"> </span></font></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Regards,<div>Dharmendr Kumar</div><div>TCS-Pune</div></div></div></div>
<br><div class="gmail_quote">On Fri, Nov 17, 2017 at 6:29 PM, Bálint Aradi <span dir="ltr"><<a href="mailto:aradi@uni-bremen.de" target="_blank">aradi@uni-bremen.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Dharmendra,<br>
<br>
> <<a href="https://www.dftb.org/parameters/download/trans3d/" rel="noreferrer" target="_blank">https://www.dftb.org/<wbr>parameters/download/trans3d/</a>> <wbr>parameters but the<br>
<br>
As the description of the parameter sets states, that set was created to<br>
describe organic molecules with single 3d transition metals in it, so I<br>
would not suggest to use it in general for slabs.<br>
<br>
On the other hand, the Fe-Fe interaction in the trans3d set happens to<br>
be exactly the same as the one in the pbc-set (which was meant to be<br>
used with periodic systems), so there is no reason, why it should not<br>
work. However, make sure you set OrbitalResolvedScc = Yes in the DFTB-block.<br>
<br>
  Best regards,<br>
<br>
  Bálint<br>
<span class="HOEnZb"><font color="#888888"><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.<wbr>de/cms/people/b-aradi/</a><br>
<br>
<br>
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