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<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif"">Dear Professor Blaha </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif"">I am trying to calculate supercell of KTiOPO4 but i ran into
dstart problem. The problem: </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">Error in DSTART</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">'ROTDEF' - no symmetry operation found.</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">'ROTDEF' - for jatom, index 1 2</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">'ROTDEF' - atomposition of jatom 0.3745698<span style="mso-spacerun:yes">  </span><span style="mso-spacerun:yes"> </span>0.7784930<span style="mso-spacerun:yes">  
</span>0.3455791</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">'ROTDEF' - atomposition of index 0.6254302 <span style="mso-spacerun:yes">  </span>0.2215070<span style="mso-spacerun:yes">  
</span>0.0955792</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>I've attached the structure file.</span></p>

<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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