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<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>Dear
Marco <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>Thank
you very much. I start to use mini and I found that there is relaxation.<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>I
found also that relaxation in the case of Nb doped SrTiO3 about 3%.<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>Concerning
the electric field gradient EFG<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>I
found in the case .scf0 the following<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>EFG
is 0.72*10^21 V m^-2<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>The
questions are <o:p></o:p></span></font></p>
<ol style='mso-margin-top-alt:0in' start=1 type=1>
<li class=MsoNormal style='mso-list:l0 level1 lfo1;tab-stops:list .5in;
mso-layout-grid-align:none;text-autospace:none'><span class=GramE><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>what</span></font></span><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>
is the meaning of ASYMM. ETA in case.scf0<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1;tab-stops:list .5in;
mso-layout-grid-align:none;text-autospace:none'><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>In
the paper of K Schwarz, C. A-<span class=SpellE>Draxel</span> and P <span
class=SpellE>Plaha</span> PRB42,2051, 1990 <o:p></o:p></span></font></li>
</ol>
<p class=MsoNormal style='margin-left:.25in;mso-layout-grid-align:none;
text-autospace:none'><font size=2 face="Courier New"><span style='font-size:
10.0pt;font-family:"Courier New"'>They <span class=GramE>defines</span> <span
class=SpellE>Vaa</span>, <span class=SpellE>Vbb</span>, <span class=SpellE>Vcc</span>.
What is the relation between <span class=GramE>These</span> values and the <span
class=SpellE>Vxx</span>, <span class=SpellE>Vyy</span> and <span class=SpellE>Vzz</span>.
<o:p></o:p></span></font></p>
<p class=MsoNormal style='margin-left:.25in;mso-layout-grid-align:none;
text-autospace:none'><font size=2 face="Courier New"><span style='font-size:
10.0pt;font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>Dear
<span class=SpellE>Hamid</span>,<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=GramE><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>the</span></font></span><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>
internal positions are not optimized in wien2k if you perform your <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=GramE><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>computation</span></font></span><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'> by
using "<span class=SpellE>run_lapw</span>". You have to use the
"mini" program to <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><span
class=GramE><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>get</span></font></span><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>
optimized positions.<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>Cheers<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>Marco<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'><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="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Hamid.Alaa</span></font></span><font size=2
face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>
wrote:<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>>
Dear WIEN2K users and Authors<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>><span
style='mso-spacerun:yes'> </span>Does any one know the answer of
the following question <span class=GramE>Whether</span> <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>>
WIEN2K can calculate the relaxation around the vacancies or not? If <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>>
<span class=GramE>yes</span> please let me know, where is the new position of
the atoms.<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>><span
style='mso-spacerun:yes'> </span><o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>>
I have performed calculation for the oxygen vacancy in SrTiO3 and <span
class=GramE>I</span> <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>>
want to know <span class=GramE>Does</span> the result include the relaxation of
the atoms <o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>>
<span class=GramE>around</span> the relaxation?<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>>
Thank you<o:p></o:p></span></font></p>
<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>>
<span class=SpellE>Alaa</span> S <span class=SpellE>Hamid</span><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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