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Dear Suddhasattwa,<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>
Xavier<br>
<br>
Ghosh SUDDHASATTWA a écrit :
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<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">Hi <st1:GivenName
w:st="on">Xavier</st1:GivenName>,
<o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">The <st1:Sn
w:st="on">Pearson</st1:Sn>
symbol is hP3 and the space grup is P6/mmm, No. 191<o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><st1:GivenName w:st="on"><font color="black"
face="Times New Roman" size="2"><span
style="font-size: 11pt; color: windowtext;">Suddhasattwa</span></font></st1:GivenName><font
color="black" size="2"><span
style="font-size: 11pt; color: windowtext;"> <st1:Sn w:st="on">Ghosh</st1:Sn>
<o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<div>
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<p class="MsoNormal"><b><font color="black" face="Tahoma" size="2"><span
style="font-size: 10pt; font-family: Tahoma; color: windowtext; font-weight: bold;">From:</span></font></b><font
color="black" face="Tahoma" size="2"><span
style="font-size: 10pt; font-family: Tahoma; color: windowtext;">
<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a class="moz-txt-link-freetext" 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
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 color="black" face="Times New Roman"
size="3"><span style="font-size: 12pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="3"><span style="font-size: 12pt;">Dear <st1:GivenName w:st="on">Suddhasattwa</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 w:st="on">Xavier</st1:GivenName><br>
<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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">Dear Wien2k users, <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">I did SCF using both charge
and energy convergence
criterion and SCF converged successfully. <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">I again applied force
convergence criterion of
1mRy/atom and it still converged but with a comment in the beginning <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">“Force convergence not
possible, Forces not
present. <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">When I tried to analyse the
SCF file, it did not give
any value of FOR <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">Suddhasattwa <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<pre wrap=""><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"><o:p> </o:p></span></font></pre>
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<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;">_______________________________________________<o:p></o:p></span></font></pre>
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