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<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">Dear Prof.Blaha</span></p>

<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">*<span style="mso-spacerun:yes">       </span>I am running
wien version 13 on a machine of type 8 cores with</span></p>

<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">operating system Linux version 3.1.0-7.fc16.x86_64 , fortran
compiler</span></p>

<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">ifort and math libraries cc.</span></p>

<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">The purpose of my calculations is to get quantity structure
and optic.</span></p>

<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">I am running this case (KTiOPO4.struct) <br></span></p><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><br></p><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">

</p><ul type="disc"><li class="MsoNormal" style="line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">The purpose of my calculations is to get quantity
     structure nd optic. </span></li><li class="MsoNormal" style="line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">I am running this case (KTiOPO4.struct) using this
     input </span><span style="font-size:8.0pt;font-family:"Times New Roman","serif""></span></li></ul>

<p class="MsoListParagraphCxSpFirst" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:10.0pt;font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">        
</span></span></span><span dir="LTR"></span><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">Certainly
give things like XC potential = GGA13,PBEsol,YSPBE0 &YSPBE0(with opt alpha) &… <br></span></p><p class="MsoListParagraphCxSpFirst" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">rkmax = 6.5, size of</span></p>

<p class="MsoListParagraphCxSpMiddle" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:10.0pt;font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">        
</span></span></span><span dir="LTR"></span><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">k-mesh
= 2*4*2) </span><span style="font-size:8.0pt;font-family:"Times New Roman","serif""></span></p>

<p class="MsoListParagraphCxSpMiddle" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><a name="OLE_LINK2"></a><a name="OLE_LINK1"><span style="mso-bookmark:OLE_LINK2"><span style="font-size:10.0pt;font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">        
</span></span></span><span dir="LTR"></span><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">But
obtain different laatice constants with experimental of them </span></span></a><span style="mso-bookmark:OLE_LINK2"></span><span style="mso-bookmark:OLE_LINK1"></span><span style="font-size:8.0pt;font-family:"Times New Roman","serif""></span></p>

<p class="MsoListParagraphCxSpLast" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">Please help me </span></p>

<b><span style="font-size:8.0pt;line-height:115%;font-family:"Times New Roman","serif"">Best regards</span></b><p></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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