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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Dear WIEN Authors and users<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I’m working in calculate the formation energy of oxygen vacancy and
the relaxation around the vacancy in SrTiO3 <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I have two questions;<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>First; <span class=GramE>From</span> where I can find the old and new
atomic position?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Second; the formation energy<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>The calculated total energy of SrTiO3 by using the WIEN2K code is -8504
<span class=SpellE>Ry</span><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>The calculated total energy of Sr8Ti8O23 is -66748 <span class=SpellE>Ry</span><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Could you please tell me how can I calculate it<span class=GramE>?.</span><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>With my grateful thanks<o:p></o:p></span></font></p>
<p class=MsoNormal><span class=SpellE><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Alaa</span></font></span> S <span class=SpellE>Hamid</span><o:p></o:p></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>National </span></font><st1:place><st1:PlaceType><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>institute</span></font></st1:PlaceType><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> of </span></font><st1:PlaceName><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>materials <span
class=GramE>Science</span></span></font></st1:PlaceName></st1:place><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face=Arial><span style='font-size:10.0pt;font-family:
Arial'>Nanomaterials</span></font></span><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'> assembly group<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=SpellE><font size=2 face=Arial><span style='font-size:10.0pt;font-family:
Arial'>Nanomaterials</span></font></span><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'> Lab<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>Tsukuba
305-8573 </span></font><st1:City><st1:place><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Ibaraki</span></font></st1:place></st1:City><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><st1:country-region><st1:place><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'>Japan</span></font></st1:place></st1:country-region><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
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