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<p class="MsoNormal"><span class=""><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif"">Dear Prof. Blaha <span style="mso-spacerun:yes"> </span>& <a href="http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Lyudmila+Dobysheva%22"><span style="color:windowtext;text-decoration:none"><span itemprop="name"><span itemprop="author" itemscope="" itemtype="http://schema.org/Person">Lyudmila
Dobysheva</span></span></span></a></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:8pt;font-family:"Times New Roman","serif"">I </span><span class=""><span style="font-size:8pt;font-family:"Times New Roman","serif";color:rgb(34,34,34)" lang="EN">I</span></span><span style="font-size:8pt;font-family:"Times New Roman","serif";color:rgb(34,34,34)" lang="EN"> <span><span class="">have changed</span></span></span><span style="font-size:8pt;font-family:"Times New Roman","serif"" lang="EN"> </span><span style="font-size:8pt;font-family:"Times New Roman","serif"">manually</span><span style="font-size:8pt;font-family:"Times New Roman","serif";color:rgb(34,34,34)"> <span><span class=""><span lang="EN">the struct</span></span><span lang="EN"> <span><span class="">file</span></span> (supercell of KTiOPO4) <span><span class="">according
to</span></span> <span><span class="">your guidance</span></span>,
But</span></span></span><span style="font-size:8pt;font-family:"Times New Roman","serif"">
I got Error in DSTART </span><span class=""><span style="font-size:8pt;font-family:"Times New Roman","serif";color:rgb(34,34,34)" lang="EN">again</span>:</span><span style="font-size:8pt;font-family:"Times New Roman","serif""></span></p>

<p class=""><span style="font-size:8pt;font-family:"Times New Roman","serif"">Error
in DSTART<br>
<span style="mso-spacerun:yes"> </span>'ROTDEF' - no symmetry operation
found.<br>
<span style="mso-spacerun:yes"> </span>'ROTDEF' - for jatom, index<span style="mso-spacerun:yes">   </span>1<span style="mso-spacerun:yes">  
</span>2<span style="mso-spacerun:yes">                                          
</span><br>
<span style="mso-spacerun:yes"> </span>'ROTDEF' - atomposition of jatom<span style="mso-spacerun:yes">   </span>0.3745698<span style="mso-spacerun:yes">  
</span>0.7784930<span style="mso-spacerun:yes">   </span>0.3455791<span style="mso-spacerun:yes">          </span><br>
<span style="mso-spacerun:yes"> </span>'ROTDEF' - atomposition of index<span style="mso-spacerun:yes">   </span>0.6254302<span style="mso-spacerun:yes">  
</span>0.2215070<span style="mso-spacerun:yes">   </span>0.0955791</span></p>

<p class=""><span style="font-size:8pt;font-family:"Times New Roman","serif"">Please
help me </span></p>

<p class=""><span style="font-size:8pt;font-family:"Times New Roman","serif"">Best
Regards,<br>
</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>
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