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<p>It is not different. It is just the rhombohedral lattice in a way
wien2k wants to specify rhombohedral lattices.</p>
<p>Alternatively you can move some atoms a tiny little bit such it
breaks the symmetry. But then you run in P1 and the computational
effort is 20 times bigger.<br>
</p>
<div class="moz-cite-prefix">Am 29.07.2023 um 08:29 schrieb Pranjal
Nandi:<br>
</div>
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<div style="" dir="auto">Thanks Peter,</div>
<div style="" dir="auto"><br>
</div>
<div style="" dir="auto">I would have accepted the structure by
sgroup but it changes the structure completely. It is vastly
different from the original structure (the one created by
sgroup). <span></span></div>
<div style="" dir="auto"><br>
</div>
<div style="" dir="auto">Kindly suggest what could be done. </div>
<div style="" dir="auto"><br>
</div>
<div style="" dir="auto">With warm regards,<span></span></div>
<div style="" dir="auto">Pranjal</div>
<div style="" dir="auto"><br>
</div>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of
Peter Blaha <a class="moz-txt-link-rfc2396E" href="mailto:peter.blaha@tuwien.ac.at"><peter.blaha@tuwien.ac.at></a><br>
<b>Sent:</b> Saturday, July 29, 2023 8:23:07 AM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Subject:</b> Re: [Wien] Unable to finish init_lapw. X
patchsymm is also not helping.</font>
<div> </div>
</div>
<div>
<p>You have to accept the struct file generated by sgroup.</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">Am 28.07.2023 um 23:40 schrieb
Pranjal Nandi:<br>
</div>
<blockquote type="cite">
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<p class="x_MsoNormal">Dear All, </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Hope you are doing well. </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">I have been repeatedly trying to
initialise the attached struct file. However, irrespective
of whatever I am trying (even applying x patchsymm), at
the end I am getting this error as shown below.
</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">It would be very helpful if anybody
could kindly guide me on the proper steps to initialise
such struct files so that the final structure remains
close to the original (<span lang="EN-US">My WIEN2k
version is 21.1</span>). <br>
<br>
next is symmetry<span lang="EN-US"></span></p>
<p class="x_MsoNormal">> symmetry (23:31:36) SPACE
GROUP DOES NOT CONTAIN INVERSION</p>
<p class="x_MsoNormal">0.001u 0.000s 0:00.00 0.0% 0+0k
0+40io 0pf+0w</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">ERROR: (multiplicity of
atom 2 )*(number of pointgroup-operations)</p>
<p class="x_MsoNormal">ERROR: is NOT = (number of
spacegroup-operations)</p>
<p class="x_MsoNormal">ERROR: MULT: 3
ISYM: 1 NSYM 1</p>
<p class="x_MsoNormal">ERROR: Check your struct file with
x sgroup</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">ERROR: (multiplicity of
atom 4 )*(number of pointgroup-operations)</p>
<p class="x_MsoNormal">ERROR: is NOT = (number of
spacegroup-operations)</p>
<p class="x_MsoNormal">ERROR: MULT: 3
ISYM: 1 NSYM 1</p>
<p class="x_MsoNormal">ERROR: Check your struct file with
x sgroup</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">ERROR: (multiplicity of
atom 5 )*(number of pointgroup-operations)</p>
<p class="x_MsoNormal">ERROR: is NOT = (number of
spacegroup-operations)</p>
<p class="x_MsoNormal">ERROR: MULT: 3
ISYM: 1 NSYM 1</p>
<p class="x_MsoNormal">ERROR: Check your struct file with
x sgroup</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">-----> check in hfo.outputs the
symmetry operations,</p>
<p class="x_MsoNormal"> the point symmetries and
compare with results from sgroup</p>
<p class="x_MsoNormal"> if you find errors (often from
rounding errors of positions), apply x patchsymm</p>
<p class="x_MsoNormal">-----> continue with lstart or
edit the hfo.struct_st file (c/e/x)</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Looking forward to your kind
guidance. </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Thank you in advance. </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal"><span style="">With warm regards,</span></p>
<p class="x_MsoNormal"><span style="">Pranjal</span></p>
<p class="x_MsoNormal"><span style=""> </span></p>
<p class="x_MsoNormal"><span style="">_____________________________________________________</span></p>
<p class="x_MsoNormal"><span style=""> </span></p>
<p class="x_MsoNormal"><span style="">Pranjal Nandi</span></p>
<p class="x_MsoNormal"><span style="">PhD Student (AGAUR-FI
Fellow),</span></p>
<p class="x_MsoNormal"><span style="" lang="CA">Department
of Electronics and Biomedical Engineering,</span></p>
<p class="x_MsoNormal"><span style="" lang="CA">University
of Barcelona, Spain</span></p>
<p class="x_MsoNormal"><span style=""> </span></p>
<p class="x_MsoNormal"><span style="">_____________________________________________________</span></p>
<p class="x_MsoNormal"> </p>
</div>
<br>
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<pre class="x_moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="x_moz-txt-link-abbreviated moz-txt-link-freetext" href="mailto:peter.blaha@tuwien.ac.at" moz-do-not-send="true">peter.blaha@tuwien.ac.at</a>
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<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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