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Dear Suddhasattwa,<br>
<br>
Is it really the purpose of the Wien-list to answer to so many
questions which are both related to code problems and scientific
problems?<br>
In my point of view you are overpassing a reasonnable use of the
wien-list. If I was in your situation I would certainly think about
different options:<br>
- to follow the next WIEN2k workshop (it will be in Nantes and from 5th
to 7th july 2010)<br>
- to start with simplest systems before considering all the complex
systems you are looking for "with the help of many WIEN2k users and
developpers".<br>
- to start a collaboration with a WIEN2k expert <br>
<br>
Concerning your problem, we need more information about your system to
really help you in an efficient way. In particular, it could be useful
to know more details about the structure you are considering:<br>
- space group<br>
- lattice parameters<br>
- atomic positions...<br>
<br>
But again, my question is the following: "What do you need to
successfully achieved your calculations?"<br>
<br>
1/ Just few advices from the wien-list (proper use of the wien-list)<br>
2/ A major help from experts both in terms of code and science
(improper use of the wien-list)<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
<br>
<br>
Ghosh SUDDHASATTWA a écrit :
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<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Hi <st2:GivenName w:st="on">Xavier</st2:GivenName>,
<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I tried the way you had told. But when I
convert it into P1 symmetry,
it gives 156 positions of A and 156 positions of B which I guess is too
large a
structure to be generated in Wien2k StructGen. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Dear Wien2k users, Dr.Blaha, Dr.Stefaan,
DrMarks, <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Coming back to my question on solid
solutions, if we make a supercell
in PHONON and try to minimize the internal coordinates and then check
the ENE,
is the procedure correct.<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Possibly we can check for various
configurations of A0.6B0.4 in Phonon,
and try to minimize in Wien2k. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I would like to know if this is the correct
procedure? <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I seek one more clarification. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">How special quasirandom structures are
handled in Wien2k? <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">In case, I want to find enthalpy of mixing of
fcc and bcc alloys, what
is the procedure. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><st1:PersonName w:st="on"><st2:title w:st="on"><font
face="Times New Roman" size="2"><span style="font-size: 11pt;">Dr.</span></font></st2:title><font
size="2"><span style="font-size: 11pt;"> <st2:Sn w:st="on">L.Marks</st2:Sn></span></font></st1:PersonName><font
size="2"><span style="font-size: 11pt;">, <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Can you please give me some more hints as to
how to generate a
supercell of a simple AB system where A and B occupies the same
positions. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">With the best regards <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Suddhasattwa <o:p></o:p></span></font></p>
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