<p dir="ltr">Add two spaces before the 496 and run again.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Sep 27, 2015 05:16, "Marzieh Gh" <<a href="mailto:mghoohestani18@gmail.com">mghoohestani18@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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<p class="MsoNormal" dir="LTR" style="text-align:justify;direction:ltr"><span style="font-size:10pt">Dear Prof.Blaha & Tran &
</span><span style="font-size:10pt"><a href="http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Laurence+Marks%22" target="_blank"><span style="color:windowtext;text-decoration:none">Laurence Marks</span></a></span><span style="font-size:10pt"></span></p>
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<span style="font-size:10pt"><span> </span></span></p>
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<span style="font-size:10pt">I'm calculating electronic band structure of KTiOPO4 & isostructural</span></p>
<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left">
<span style="font-size:10pt">crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But</span></p>
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<span style="font-size:10pt">my calculations show metallic.</span></p>
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<span style="font-size:10pt">According to these calculations the bottom of the conduction band crosses</span></p>
<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left">
<span style="font-size:10pt">the fermi level,The gap is located in Valance band.</span></p>
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<span style="font-size:10pt"> </span></p>
<pre dir="LTR"><span style="font-family:"Times New Roman","serif"">You said to check case.in2. I <span> </span>check the second <span> </span>line of my case.in2: </span></pre>
<pre dir="LTR"><span style="font-family:"Times New Roman","serif""> </span></pre>
<pre dir="LTR"><span style="font-family:"Times New Roman","serif""><span>  </span>-15.50<span>  </span>496.00<span>   </span>0.50 0.05<span>  </span>1<span>   </span>EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave</span></pre>
<pre dir="LTR"><span style="font-family:"Times New Roman","serif""> </span></pre>
<pre dir="LTR"><span style="font-family:"Times New Roman","serif"">There <span> </span>is a space before the second <span> </span>number .</span></pre>
<pre dir="LTR"><span style="font-family:"Times New Roman","serif""> </span></pre>
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<span style="font-size:10pt"><span> </span>A part of case.scf sent. </span></p>
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<span style="font-size:10pt"> </span></p>
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<span style="font-size:10pt">Why my calculations show metallic???</span></p>
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<span style="font-size:10pt"><span> </span>please help me</span></p>
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<span style="font-size:10pt">Regards</span></p>
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-- <br>
<div>Marzieh Ghoohestani<br>
PhD Student of Computational Nano Physics<br>
Nano Research Center, Department of Physics<br>
University of Technology, Isfahan, Iran<br>
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