<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-size:large">hii Shamik,</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">open the cif file in VESTA and then export it again as a cif file. This new cif file should work.</div><div class="gmail_default" style="font-size:large">Regards</div><div class="gmail_default" style="font-size:large">Bhamu</div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 4, 2020 at 12:43 PM Xavier Rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr">xavier.rocquefelte@univ-rennes1.fr</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>
<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>Le 04/06/2020 à 09:10, Tran, Fabien a
écrit :<br>
</div>
<blockquote type="cite">
<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" target="_blank">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>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="gmail-m_7519465820642489396divRplyFwdMsg" 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"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of
Xavier Rocquefelte
<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank"><xavier.rocquefelte@univ-rennes1.fr></a><br>
<b>Sent:</b> Wednesday, June 3, 2020 11:54 PM<br>
<b>To:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">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>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<div>Le 03/06/2020 à 21:38, Tran,
Fabien a écrit :<br>
</div>
<blockquote type="cite">
<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 style="display:inline-block;width:98%">
<div id="gmail-m_7519465820642489396divRplyFwdMsg" 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">
<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 8:40 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" target="_blank">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">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_7519465820642489396gmail-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">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>
<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>
</div>
<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>
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<br>
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<pre cols="72">--
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<pre cols="72">--
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