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<p>Here is a cif file. You can see that Sn is on a Wyckoff position
4a, which means that you have 4 equivalent positions in the space
group I 41/a m d. <br>
</p>
<p>In WIEN2k, it leads to a case.struct file having only 2
equivalent positions, because only the positions in the primitive
cell are shown in the case.struct file and here the cell is
body-centered (I). <br>
</p>
<p><br>
</p>
<p>The fact that you have 4 equivalent position in the case.struct
file you sent to the list is clearly an indication that the
structure is not correct. <br>
</p>
<p>In addition, when starting a calculation you should first check
the bond distances from the litterature, which is about 3.02
angtström for Sn-Sn. More precisely one tin is surrounded by 4 tin
atoms with the same Sn-Sn distance. <br>
</p>
<p><br>
</p>
<p>In the structure you sent to the list the Sn-Sn distances were
2.2 angström!!! It is too small for such an element. It is why the
geometry optimization goes wrong. Thus, the first thing to due
before doing "run_lapw" is to check your data. To do so, you must
check carefully:</p>
<p><br>
</p>
<p>- case.outputnn --> bond distances and coordination</p>
<p>- case.outputs --> point group for each inequivalent atoms <br>
</p>
<p>... <br>
</p>
<p><br>
</p>
<p>Regards</p>
<p>Xavier<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 03/06/2020 à 23:54, Xavier
Rocquefelte a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:f566165f-7574-3cc7-31ed-c72a64e0d0ff@univ-rennes1.fr">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<p>Dear Fabien,</p>
<p>I explained to Shamik that the structure he was using was not
correct. </p>
<p>I also sent cif and struct file. <br>
</p>
<p>See below a proper case.struct file. <br>
</p>
<p>Shamik could you please send email only to the wienlist to
avoid multiple answers from the list and many people trying to
help you without having all the details? <br>
</p>
<p><br>
</p>
<p>blebleble <br>
B LATTICE,NONEQUIV.ATOMS: 1 141 I41/amd <br>
MODE OF CALC=RELA unit=bohr <br>
11.019938 11.019938 6.011975 90.000000 90.000000 90.000000 <br>
ATOM 1: X=0.50000000 Y=0.25000000 Z=0.12500000 <br>
MULT= 2 ISPLIT=-2 <br>
1: X=0.00000000 Y=0.25000000 Z=0.37500000 <br>
Sn1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50. <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br>
0.0000000 1.0000000 0.0000000 <br>
0.0000000 0.0000000 1.0000000 <br>
16 NUMBER OF SYMMETRY OPERATIONS <br>
1 0 0 0.00000000 <br>
0 1 0 0.00000000 <br>
0 0 1 0.00000000 <br>
1 <br>
-1 0 0 0.50000000 <br>
0-1 0 0.00000000 <br>
0 0 1 0.50000000 <br>
2 <br>
0-1 0 0.25000000 <br>
1 0 0 0.75000000 <br>
0 0 1 0.25000000 <br>
3 <br>
0 1 0 0.25000000 <br>
-1 0 0 0.25000000 <br>
0 0 1 0.75000000 <br>
4 <br>
-1 0 0 0.50000000 <br>
0 1 0 0.00000000 <br>
0 0-1 0.50000000 <br>
5 <br>
1 0 0 0.00000000 <br>
0-1 0 0.00000000 <br>
0 0-1 0.00000000 <br>
6 <br>
0 1 0 0.25000000 <br>
1 0 0 0.75000000 <br>
0 0-1 0.25000000 <br>
7 <br>
0-1 0 0.25000000 <br>
-1 0 0 0.25000000 <br>
0 0-1 0.75000000 <br>
8 <br>
-1 0 0 0.00000000 <br>
0-1 0 0.00000000 <br>
0 0-1 0.00000000 <br>
9 <br>
1 0 0 0.50000000 <br>
0 1 0 0.00000000 <br>
0 0-1 0.50000000 <br>
10 <br>
0 1 0 0.75000000 <br>
-1 0 0 0.25000000 <br>
0 0-1 0.75000000 <br>
11 <br>
0-1 0 0.75000000 <br>
1 0 0 0.75000000 <br>
0 0-1 0.25000000 <br>
12 <br>
1 0 0 0.50000000 <br>
0-1 0 0.00000000 <br>
0 0 1 0.50000000 <br>
13 <br>
-1 0 0 0.00000000 <br>
0 1 0 0.00000000 <br>
0 0 1 0.00000000 <br>
14 <br>
0-1 0 0.75000000 <br>
-1 0 0 0.25000000 <br>
0 0 1 0.75000000 <br>
15 <br>
0 1 0 0.75000000 <br>
1 0 0 0.75000000 <br>
0 0 1 0.25000000 <br>
16 </p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 03/06/2020 à 21:38, Tran, Fabien a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:1591213110448.62847@tuwien.ac.at">
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charset=windows-1252">
<style type="text/css" style="display:none"><!-- p { margin-top: 0px; margin-bottom: 0px; }--></style>
<p>Using a RKmax above 7 should not lead to completely wrong
results. One important point is how the lattice constants a
and c were varied. In a meaningful way?<br>
</p>
<p><br>
</p>
<div style="color: rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<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"
moz-do-not-send="true"><wien-bounces@zeus.theochem.tuwien.ac.at></a>
on behalf of shamik chakrabarti <a
class="moz-txt-link-rfc2396E"
href="mailto:shamik15041981@gmail.com"
moz-do-not-send="true"><shamik15041981@gmail.com></a><br>
<b>Sent:</b> Wednesday, June 3, 2020 8:40 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Structure optimization of Beta
-Sn</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear Dr. Tran,
<div><br>
</div>
<div> I have used both plain GGA &
nlvdw independently & in both cases the results are
same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA.
Do you think moving to larger Rmt*Kmax may solve the
problem? I am currently going through the literature you
have sent..</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, 3 Jun 2020 at
23:53, Tran, Fabien <<a
href="mailto:fabien.tran@tuwien.ac.at"
moz-do-not-send="true">fabien.tran@tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
<div dir="ltr" style="font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255);
font-family:Calibri,Arial,Helvetica,sans-serif">
<p>At first sight you struct file seems ok, but this
is difficult to help you without more details. For
instance: Which functional have you used? Are you
keeping the c/a ratio fixed? <span
style="font-size:12pt">Have you looked into
the literature:</span></p>
<p><a
href="https://aip.scitation.org/doi/abs/10.1063/1.4948434"
target="_blank" moz-do-not-send="true">https://aip.scitation.org/doi/abs/10.1063/1.4948434</a><br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block; width:98%">
<div id="gmail-m_2231242199191020806divRplyFwdMsg"
dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
Wien <<a
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
target="_blank" moz-do-not-send="true">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of shamik chakrabarti <<a
href="mailto:shamik15041981@gmail.com"
target="_blank" moz-do-not-send="true">shamik15041981@gmail.com</a>><br>
<b>Sent:</b> Wednesday, June 3, 2020 8:06 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Structure optimization of
Beta -Sn</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear wien2k users,
<div><br>
</div>
<div> I am
trying to optimize the structure of Beta - Sn.
However, even after 20% increment of the
volume there is no sign of energy minima. I am
attaching the struct file herewith this mail
for your consideration. </div>
<div><br>
</div>
<div>Looking forward to hearing from you.</div>
<div><br>
</div>
<div>with regards, <br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr.
Shamik Chakrabarti</div>
<div style="font-size:small">Research
Fellow </div>
<div style="font-size:small">Department
of Physics</div>
<div style="font-size:small">Indian
Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar,
India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
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</blockquote>
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<br clear="all">
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-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute
of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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<pre class="moz-signature" cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier" moz-do-not-send="true">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
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