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<p>Dear Xavier,<br>
</p>
<p>Your cif file can be converted to struct, but only if I remove "s" as suggested by Shamik. I tried with cif2struct from old and new versions of cWIEN2k. But, I still get the wrong structure at the end of init_lapw (4 equivalent atoms). If I understood correctly,
you did not have these two problems with your cif file?<br>
</p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Xavier Rocquefelte <xavier.rocquefelte@univ-rennes1.fr><br>
<b>Sent:</b> Thursday, June 4, 2020 9:13 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Structure optimization of Beta -Sn</font>
<div> </div>
</div>
<div>
<p>Dear Fabien<br>
</p>
<p>This is strange... Perhaps a conversion problem. Yes I have used the following cif file and cif2struct works for me!
<br>
</p>
<p>Regards</p>
<p>Xavier<br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 04/06/2020 à 09:10, Tran, Fabien a écrit :<br>
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<p>Dear Xavier,</p>
<p><span style="font-size:12pt">I read your email from yesterday, but I thought that his</span><span style="font-size:12pt"> struct file</span><span style="font-size:12pt"> was correct, because I got the same struct file from this cif file:</span><br>
</p>
<p><span style="font-size:12pt"><a href="http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif&down=cif">http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif&down=cif</a><br>
</span></p>
<p><span style="font-size:12pt">But you are right; if I visualize it, I can see that it is not beta-Sn. Besides, I can not convert cif to struct other cif files like the one that you sent. With cif2struct, I get "unknown space group name: I41/amds" and no
struct file is generated.</span></p>
<p>Did <span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">cif2struct</span> work for you?<br>
</p>
<p><span style="font-size:12pt"><br>
</span></p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><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 Xavier Rocquefelte <a class="moz-txt-link-rfc2396E" href="mailto:xavier.rocquefelte@univ-rennes1.fr">
<xavier.rocquefelte@univ-rennes1.fr></a><br>
<b>Sent:</b> Wednesday, June 3, 2020 11:54 PM<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><br>
<b>Subject:</b> Re: [Wien] Structure optimization of Beta -Sn</font>
<div> </div>
</div>
<div>
<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>
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</p>
<p><br>
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<div class="moz-cite-prefix">Le 03/06/2020 à 21:38, Tran, Fabien a écrit :<br>
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<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>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><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 shamik chakrabarti <a class="moz-txt-link-rfc2396E" href="mailto:shamik15041981@gmail.com">
<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">fabien.tran@tuwien.ac.at</a>> wrote:<br>
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0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
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<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">https://aip.scitation.org/doi/abs/10.1063/1.4948434</a><br>
</p>
<p><br>
</p>
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<div id="gmail-m_2231242199191020806divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">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>
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<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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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
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<pre class="moz-signature" cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
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<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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</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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