<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">Hi Gavin,<br><br>Can you try this link convert and edit structure and tell me your opinion please and if it can help us: http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php<br><br>just check it offers to add atoms and change the symmetry.<br>I would like to know your opinion.<br>Thanks in advance for your help.<br><br>Mohamed<br><div><span><br></span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">De :</span></b> Gavin Abo <gsabo@crimson.ua.edu><br> <b><span style="font-weight: bold;">À :</span></b> A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Envoyé le :</span></b> Samedi 12 janvier 2013 15h30<br> <b><span style="font-weight: bold;">Objet :</span></b> Re: [Wien] warning: !!! Struct file is not consistent with space group found<br> </font> </div> <br><div id="yiv1868802743">
<div>
<div class="yiv1868802743moz-cite-prefix">I believe the following will help you.<br>
<br>
You ignored several warnings, so probably your calculation is
incorrect.<br>
<br>
In case you did not mention but have the warnings from nn:<br>
<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file
<br>
<br>
<a rel="nofollow" class="yiv1868802743moz-txt-link-freetext" target="_blank" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html</a><br>
<br>
Usually, you want to accept use of the new struct file
(case.struct_nn) to remove these warnings.<br>
<br>
Regarding "warning: !!! Struct file is not consistent with space
group found",<br>
<br>
<a rel="nofollow" class="yiv1868802743moz-txt-link-freetext" target="_blank" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html</a><br>
<br>
<i>As long as sgroup does not further split your atomic positions,
usually </i><i><br>
</i><i>there's no need to accept sgroup changes</i> [by using
case.struct_sgroup]<i>, because sometimes sgroup also </i><i><br>
</i><i>changes the unit cell, ....</i><i><br>
</i><i>But if you neglect sgroup, make sure you read carefully the
case.outputs </i><i><br>
</i><i>file (step symmetry) and there are no ERRORS there ! (shift
of origin; </i><i><br>
</i><i>or symmetry operations and multiplicity are inconsistent,
....)</i><br>
<br>
Regarding "STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL",<br>
<br>
<a rel="nofollow" class="yiv1868802743moz-txt-link-freetext" target="_blank" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html</a><br>
<br>
The error was removed by shifting all the atoms by the translation
in case.outputs.<br>
<br>
On 1/12/2013 12:06 AM, Uday wrote:<br>
</div>
<blockquote type="cite">
<pre>Dear Prof. Blaha and WIEN2K users
I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129
P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms
and I replaced one atom with another impurity atom and started init_lapw.
After nn calculation it takes a different spacegroup with a warning
"warning: !!! Struct file is not consistent with space group found". Then
it stopped by leaving a message "STOP: YOU MUST MOVE THE ORIGIN OF THE
UNIT CELL"
So, according to your manual again I replace another one or two toms with
special levels with numbering (like "Cr1", "Cr2" or "O 4"). After doing
that the same warning persist but I could go forward with the SCF
calculation and calculated the DOS and others. Is this calculation correct
keeping in mind that the initial calculation warned?
Later on I noticed that the warning remain persist whatever supercell I
make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms in
the supercell.
Any help would be greatly appreciated.
With Regards,
Uday
Research scholar
Dept. of Physics
IIT Kanpur
India</pre>
</blockquote>
</div>
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