<div dir="ltr">

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><a name="OLE_LINK7"></a><a name="OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><span style="font-size:10pt;font-family:"Times New Roman","serif"">Dear Professor Blaha </span></span></a></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><span style="font-size:10pt;font-family:"Times New Roman","serif""> </span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><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></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><span style="font-size:10pt;font-family:"Times New Roman","serif""> </span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:
OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><span style="font-family:"Times New Roman","serif"">Error
in DSTART</span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:
OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><span style="font-family:"Times New Roman","serif"">'ROTDEF'
- no symmetry operation found.</span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:
OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><span style="font-family:"Times New Roman","serif"">'ROTDEF'
- for jatom, index 1 2</span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:
OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><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></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:
OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><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></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:
OLE_LINK6"><span style="mso-bookmark:OLE_LINK7"><span style="font-size:10pt;font-family:"Times New Roman","serif""> </span></span></span></p>

<p class="MsoNormal"><span style="mso-bookmark:OLE_LINK6"><span style="mso-bookmark:
OLE_LINK7"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>I've attached the structure files(unit cell
& supercell).</span></span></span></p>



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

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

<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>
</div>