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<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:12pt;font-family:"Times New Roman","serif";color:black">Dear
Prof. Blaha,</span></p>



<p class="gmail-MsoNormal"><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman","serif";color:black;background:white none repeat scroll 0% 0%">I am
running wien2k version 2013 on a machine of type corei7 with operating system Ubuntu
16.04, fortran compiler 2013 and math libraries mkl.</span></p>

<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:12pt;font-family:"Times New Roman","serif";color:black">I
am going to calculate electronic properties of the UO₂ crystal in
antiferromagnetic phase.</span></p>



<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif";color:black">Spacegroup=225
Fm-3m</span></p>

<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif";color:black">a=b=c=5.4
A^o</span></p>

<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif";color:black">Atom1:
U</span></p>

<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif";color:black">Pos1:
X=0.00 y=0.00 z=0.00</span></p>

<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif";color:black">Atom2<a name="_GoBack"></a>: O</span></p>

<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif";color:black">Pos1:
X=0.75 y=0.25 z=0.25</span></p>

<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:10pt;font-family:"Times New Roman","serif";color:black">Pos2:
X=0.25 y=0.75 z=0.75</span></p>



<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:12pt;font-family:"Times New Roman","serif";color:black">How
can I determine the rotation+ translation matrix in "x afminput" step
of calculations for UO₂?</span></p>

<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:12pt;font-family:"Times New Roman","serif";color:black"> </span></p><p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:12pt;font-family:"Times New Roman","serif";color:black">Best
Regards</span></p>



<p class="gmail-MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-size:12pt;font-family:"Times New Roman","serif";color:black">Jaafar
Jalilian</span></p>

<p class="gmail-MsoNormal"><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman","serif""> </span></p>

<br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr">
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<div><i>Sincerely Yours</i><br><br></div>Jaafar Jalilian</div><i>Senior Researcher</i><i><br></i></div>
<div dir="ltr"><i>Young Researchers and Elite Club, Islamic Azad University, Kermanshah, Iran.</i></div>
<p><i><a href="https://www.researchgate.net/profile/Jaafar_Jalilian/?ev=hdr_xprf" target="_blank">https://www.researchgate.net/profile/Jaafar_Jalilian/?ev=hdr_xprf</a></i></p>
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