<div dir="ltr"><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>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><span style="font-size:10pt"><span> </span></span></p>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><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>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><span style="font-size:10pt">my
calculations show metallic.</span></p>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><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>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><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>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><span style="font-size:10pt"><span> </span>A part of case.scf sent. </span></p>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><span style="font-size:10pt"> </span></p>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><span style="font-size:10pt">Why my
calculations show metallic???</span></p>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><span style="font-size:10pt"><span> </span>please help me</span></p>

<p class="MsoNormal" dir="LTR" style="text-align:left;direction:ltr" align="left"><span style="font-size:10pt">Regards</span></p><div class=""><div id=":rp" class="" tabindex="0"><img class="" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div><br clear="all"><br>-- <br><div class="gmail_signature">Marzieh Ghoohestani<br>PhD Student of Computational Nano Physics<br>Nano Research Center, Department of Physics<br>University of Technology, Isfahan, Iran<br><br></div>
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