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<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"><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"
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>
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</blockquote>
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<br clear="all">
<div><br>
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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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