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<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Hi <st1:GivenName w:st="on">Xavier</st1:GivenName>,
<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Thanks for your detailed response on
the space group. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Thanks as well for the
recommendations <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Suddhasattwa<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><b><font size=2 color=black face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma;color:windowtext;font-weight:bold'>From:</span></font></b><font
size=2 color=black face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:windowtext'> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b>Rocquefelte<br>
<b><span style='font-weight:bold'>Sent:</span></b> Wednesday, January 13, 2010
12:31 PM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
Force Convergence criterion during SCF</span></font><font color=black><span
style='color:windowtext'><o:p></o:p></span></font></p>
</div>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'>Dear <st1:GivenName w:st="on">Suddhasattwa</st1:GivenName>,<br>
<br>
Here I copy the general position and the special positions corresponding to
this space group.<br>
<br>
Positions:<br>
24r 1 x, y, z<br>
12q m.. x, y, 0.5<br>
12p m.. x, y, 0<br>
12o .m. x, 2x, z<br>
12n ..m x, 0, z<br>
6m mm2 x, 2x, 0.5<br>
6l mm2 x, 2x, 0<br>
6k m2m x, 0, 0.5<br>
6j m2m x, 0, 0<br>
6i 2mm 0.5, 0, z<br>
4h 3m. 0.33333, 0.66667, z<br>
3g mmm 0.5, 0, 0.5<br>
3f mmm 0.5, 0, 0<br>
2e 6mm 0, 0, z<br>
2d -6m2 0.33333, 0.66667, 0.5<br>
2c -6m2 0.33333, 0.66667, 0<br>
1b 6/mmm 0, 0, 0.5<br>
1a 6/mmm 0, 0, 0<br>
<br>
If an atom is on 1a or 1b or 2c or 2d or 2e or 3f or 3g position, then the
forces along x, y and z are imposed to be zero for symetry reasons (no degree
of freedom). <br>
In the case of 4h position, you will have forces only along z. <br>
<br>
I would like to draw your attention about the fact that your question is not
related to wien2k but to the way you understand and use space group and symetry
in solid. <br>
I would strongly recommend you to learn more about geometrical crystallography
before looking at complex systems. <br>
<br>
Regards<br>
<br>
<st1:GivenName w:st="on">Xavier</st1:GivenName><br>
<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Ghosh</st1:GivenName> <st1:Sn
w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName> a écrit : <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><u1:SmartTagType namespaceuri="urn:schemas:contacts" name="middlename"><u1:SmartTagType namespaceuri="urn:schemas:contacts" name="Sn"><u1:SmartTagType namespaceuri="urn:schemas:contacts" name="GivenName"><u1:SmartTagType namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="PersonName" downloadurl="http://www.microsoft.com"><!--[if gte mso 9]><xml>
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</xml><![endif]--></u1:SmartTagType></u1:SmartTagType></u1:SmartTagType></u1:SmartTagType>Hi
<st1:GivenName u4:st="on"><st1:GivenName w:st="on">Xavier</st1:GivenName></st1:GivenName>,
<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>The <st1:Sn u4:st="on"><st1:Sn w:st="on">Pearson</st1:Sn></st1:Sn>
symbol is hP3 and the space grup is P6/mmm, No. 191<u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><st1:GivenName u4:st="on"><st1:GivenName w:st="on"><font
size=2 color=black face="Times New Roman"><span style='font-size:11.0pt;
color:windowtext'>Suddhasattwa</span></font></st1:GivenName></st1:GivenName><font
size=2 color=black><span style='font-size:11.0pt;color:windowtext'> <st1:Sn u4:st="on"><st1:Sn
w:st="on">Ghosh</st1:Sn></st1:Sn> <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><u1:p> </u1:p></span></font><o:p></o:p></p>
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<hr size=2 width="100%" align=center tabindex=-1>
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<p class=MsoNormal><b><font size=2 color=black face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma;color:windowtext;font-weight:bold'>From:</span></font></b><font
size=2 color=black face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:windowtext'> <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>]
<b><span style='font-weight:bold'>On Behalf Of </span></b>Rocquefelte<br>
<b><span style='font-weight:bold'>Sent:</span></b> Wednesday, January 13, 2010
11:38 AM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName u4:st="on"><st1:GivenName u4:st="on"><st2:PersonName
w:st="on"><st1:GivenName w:st="on">A</st1:GivenName></st1:GivenName> <st1:middlename u4:st="on"><st1:middlename
w:st="on">Mailing list</st1:middlename></st1:middlename> <st1:middlename u4:st="on"><st1:middlename
w:st="on">for</st1:middlename></st1:middlename> <st1:middlename u4:st="on"><st1:middlename
w:st="on">WIEN2k</st1:middlename></st1:middlename> <st1:Sn u4:st="on"><st1:Sn
w:st="on">users</st1:Sn></st2:PersonName></st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st1:Sn u4:st="on"><st1:Sn
w:st="on">Wien</st1:Sn></st1:Sn>] Force Convergence criterion during SCF</span></font><o:p></o:p></p>
</div>
<u1:p></u1:p>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><u1:p> </u1:p><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'>Dear <st1:GivenName u4:st="on"><st1:GivenName w:st="on">Suddhasattwa</st1:GivenName></st1:GivenName>,<br>
<br>
It seems (but again we have very few information in your email) that you only
have special positions, for which all the coordinates are constrained (not
allowed to change). <br>
In such situation there are, of course, no forces to calculate because of
symetry reasons. <br>
<br>
Regards<br>
<br>
<st1:GivenName u4:st="on"><st1:GivenName w:st="on">Xavier</st1:GivenName></st1:GivenName><br>
<br>
<br>
<st2:PersonName u4:st="on"><st1:GivenName u4:st="on"><st2:PersonName w:st="on"><st1:GivenName
w:st="on">Ghosh</st1:GivenName></st1:GivenName> <st1:Sn u4:st="on"><st1:Sn
w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName></st1:Sn></st2:PersonName> a
écrit : <u1:p></u1:p><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>Dear Wien2k users, <u5:p></u5:p></span></font><u1:p></u1:p><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>I did SCF using both charge and energy convergence
criterion and SCF converged successfully. <u5:p></u5:p></span></font><u1:p></u1:p><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>I again applied force convergence criterion of
1mRy/atom and it still converged but with a comment in the beginning <u5:p></u5:p></span></font><u1:p></u1:p><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>“Force convergence not possible, Forces not
present. <u5:p></u5:p></span></font><u1:p></u1:p><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>When I tried to analyse the SCF file, it did not give
any value of FOR <u5:p></u5:p></span></font><u1:p></u1:p><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u5:p> </u5:p></span></font><u1:p></u1:p><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>Suddhasattwa <u5:p></u5:p></span></font><u1:p></u1:p><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u5:p> </u5:p></span></font><u1:p></u1:p><o:p></o:p></p>
<pre wrap=""><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><u1:p> </u1:p><o:p></o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'>
<hr size=4 width="90%" align=center>
</span></font></pre><pre style='text-align:center'><font size=2 color=black
face="Courier New"><span style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><u1:p> </u1:p><o:p></o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'>_______________________________________________<u1:p></u1:p><o:p></o:p></span></font></pre><pre><st1:Sn u4:st="on"><st1:Sn
w:st="on"><font size=2 color=black face="Courier New"><span style='font-size:
10.0pt'>Wien</span></font></st1:Sn></st1:Sn> mailing list<u1:p></u1:p><o:p></o:p></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><a
href="mailto:Wien@zeus.theochem.tuwien.ac.at" moz-do-not-send=true>Wien@zeus.theochem.tuwien.ac.at</a><u1:p></u1:p><o:p></o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
moz-do-not-send=true>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><u1:p></u1:p><o:p></o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'> <u1:p></u1:p><o:p></o:p></span></font></pre>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><u1:p> </u1:p><o:p></o:p></span></font></p>
<pre wrap=""><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'>
<hr size=4 width="90%" align=center>
</span></font></pre><pre><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'>_______________________________________________<o:p></o:p></span></font></pre><pre><st1:Sn
w:st="on"><font size=2 color=black face="Courier New"><span style='font-size:
10.0pt'>Wien</span></font></st1:Sn> mailing list<o:p></o:p></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><a
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'> <o:p></o:p></span></font></pre>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
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