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<p class="MsoNormal"><a name="OLE_LINK1"></a><a name="OLE_LINK4"></a><a name="OLE_LINK3"><span style="mso-bookmark:OLE_LINK4"><span style="mso-bookmark:
OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif"">Dear
Prof.Blaha</span></span></span></a><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif""></span></span></p>

<p class="MsoNormal"><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif"">   
   I am running wien version 13 on a machine of type 8 cores with<br>
operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler<br>
ifort and math libraries cc.<br>
<span style="mso-spacerun:yes"> </span>     The purpose of my
calculations is to get quantity structure and optic.</span></span></p>

<p class="MsoNormal"><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif"">   
   I am</span></span><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif""> </span></span><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif"">running</span></span><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif"">
of KTiOPO4 </span></span><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>using PBE(13) & WC –GGA (11) approximation,</span></span></p>

<p class="MsoNormal"><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>But WC-GGA is </span></span><span style="mso-bookmark:OLE_LINK1"><span class=""><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(34,34,34)" lang="EN">Agree</span></span></span><span style="mso-bookmark:
OLE_LINK1"><span class=""><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(34,34,34)" lang="EN"> <span></span></span></span><span style="mso-bookmark:OLE_LINK1"><span class=""><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(34,34,34)" lang="EN">more</span></span> than PBE</span></span><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif""> to experimental results.</span></span></p>

<p class="MsoNormal"><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>What is reason? Why WC-GGA </span></span><span style="mso-bookmark:OLE_LINK1"><span class=""><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(34,34,34)" lang="EN">Compatible</span></span></span><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN"> </span></span><span style="mso-bookmark:OLE_LINK1"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif"">with this compound?</span></span><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif""></span></p>

<p class="MsoNormal"><span style="font-size:8pt;line-height:115%;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><a name="OLE_LINK10"></a><a name="OLE_LINK9"><span style="mso-bookmark:OLE_LINK10"><span style="font-size:8pt;font-family:"Times New Roman","serif"">Please help me</span></span></a></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="mso-bookmark:
OLE_LINK9"><span style="mso-bookmark:OLE_LINK10"><span style="font-size:8pt;font-family:"Times New Roman","serif"">Best Regards,</span></span></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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