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<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Thanks <st1:GivenName w:st="on">Xavier</st1:GivenName>
for your comments. <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'>As for my problems in the structure
optimization on hexagonal and orthorhombic cells are concerned, they sound
trivial as I have realized to the many questions I have raised in the past, but
I need a few hints on them as on today. <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'>For Option 5: a 2D hexagonal
structure optimization, we have to vary both A and C (fully relaxed case) <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'>Do we have enter the percentage change
in A and C one below the other or beside each other <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'>That is to say, <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'>Do we enter <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'>-10<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'>-5<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'>0<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'>5<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'>10<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'>-10 <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'>-5<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'>0<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'>5 <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'>10<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'>The first 5 represents A and the last
five C <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'>Or ,we enter <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'>-10 -10<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'>-5 -5 <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'>0 0 <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'>5 5 <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'>10 10 <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>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>I do not know how Wien2k takes both
of them (how flexible it is) nor has this been discussed before in the mailing
list. <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'>Even for Option 7: Monoclinic case, <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'>my same doubt remains where we change
A,B C and gamma <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'>I have checked the mailing list and
this has never been posted before. <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>
<p class=MsoNormal><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><font
size=2 color=black><span style='font-size:11.0pt;color:windowtext'> <st1:Sn
w:st="on">Ghosh</st1:Sn> <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>
<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>
<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>
<div>
<div class=MsoNormal align=center style='text-align:center'><font size=3
color=black face="Times New Roman"><span style='font-size:12.0pt;color:windowtext'>
<hr size=2 width="100%" align=center tabindex=-1>
</span></font></div>
<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> Sunday, February 28, 2010
4:47 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>]
[Wien2k Users] Request for modifications/changes in the userguide</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'>Hum! I would like some tomatoes, a salad and a little
of vinegar...<br>
<br>
YES! In my point of view you should first reconsider your vision of the Wien2k
code, mailing-list and community.<br>
WIEN2k is not a market, which should responds to all your requests. <br>
<br>
Your request simply evidences that you have to write your own "user
guide", which is what all people do when they are using a so-sophisticated
tool. <br>
I have realized such a work some times ago after working hard on WIEN97 during
more than one year. It is evident that different users need to have more
details on different aspects of the code. <br>
And the best way to fulfill such aim is to fulfill yourself. It is the best way
to learn. You cannot expect that a userguide will provide all details for all
kind of purposes and users. <br>
<br>
So, sorry to express again my point of view, but I strongly disagree with your
vision of the WIEN2k code, user guide and wien-list and ...<br>
<br>
I will finish with a french expression: "On est jamais aussi bien servi
que par soi-même" that you could translate as: "we are never better
served than by yourself".<br>
<br>
You could also think like famous shoes: "Just do it". <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 size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:SmartTagType namespaceuri="urn:schemas:contacts" name="title"><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"></u1:SmartTagType></u1:SmartTagType></u1:SmartTagType></u1:SmartTagType>Dear
<st2:PersonName u2:st="on"><st1:title u2:st="on"><st2:PersonName w:st="on"><st1:title
w:st="on">Prof.</st1:title></st1:title> <st1:Sn u2:st="on"><st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName></st1:Sn></st2:PersonName>,
<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'>
I have the following requests to make with regard to the revision of the user
guide. I seek your pardon if I am my crossing my limits but I guess I have
found the following issues to be missing. May be my ignorance has to do with
it; still I raise these issues, in case you do not mind. <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'><u1:p> </u1:p></span></font><o:p></o:p></p>
<ol style='margin-top:0in' start=1 type=1>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2 color=black
face="Times New Roman"><span style='font-size:11.0pt'>Inputs for Structure
optimization for monoclinic and hexagonal cases. <u1:p></u1:p></span></font><o:p></o:p></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2 color=black
face="Times New Roman"><span style='font-size:11.0pt'>Simultaneous
internal coordinates and structure optimization. I know Stefaan has given
a very good account but I feel it should be a part of the user guide. <u1:p></u1:p></span></font><o:p></o:p></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2 color=black
face="Times New Roman"><span style='font-size:11.0pt'>More examples on the
supercell approach<u1:p></u1:p></span></font><o:p></o:p></li>
</ol>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><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'>I do not know if this mailing list is the right forum
for discussing this; still I feel these issues are important since I currently
face these problems. <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'>However, may I know when is the next release of
Wien2k? And if 2D optimize would be a part of the w2web. <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'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><st1:GivenName u2:st="on"><st1:GivenName w:st="on"><font
size=2 color=black face="Times New Roman"><span style='font-size:11.0pt'>Suddhasattwa</span></font></st1:GivenName></st1:GivenName><font
size=2><span style='font-size:11.0pt'> <st1:Sn u2: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'><u1:p> </u1:p></span></font><o:p></o:p></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>
<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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