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<p>Your structure file seems to be not correct! <br>
</p>
<p>You should have only one inequivalent position and the space
group is <tt>I 41/a m d. <br>
</tt></p>
<p><tt>Here is the structure: <br>
</tt></p>
<p><tt><a class="moz-txt-link-freetext"
href="http://som.web.cmu.edu/structures/S018-beta-Sn.html">http://som.web.cmu.edu/structures/S018-beta-Sn.html</a></tt></p>
<p><tt><br>
</tt></p>
<div class="moz-cite-prefix">Le 03/06/2020 à 20:40, shamik
chakrabarti a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+oGmfEqNMVaM7z4X5KetnQv5b7mO4x-67bwvoQ1R44zgw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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>
</div>
-- <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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