<div dir="ltr">I have used change in volume with a:b:c = constant as a primary optimization. After optimization of volume I will move to c/a variation with constant volume for tetragonal lattice</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 4 Jun 2020 at 01:08, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">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">
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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>
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<div id="gmail-m_2149828816518979201divRplyFwdMsg" 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 8:40 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Structure optimization of Beta -Sn</font>
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<div dir="ltr">Dear Dr. Tran,
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<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>
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<div>with regards,</div>
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<br>
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<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>
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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>
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<div id="gmail-m_2149828816518979201gmail-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>
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<div dir="ltr">Dear wien2k users,
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<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>
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<div>Looking forward to hearing from you.</div>
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<div>with regards, <br clear="all">
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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>
<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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</blockquote></div><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></div></div></div></div></div></div></div>