<div dir="ltr">Dear Dr. Tran,<div><br></div><div> Thank you for your reply. It is obvious that I have got the wrong structure of Sn. In this regard can you please send me the struct file of Sn on which you have worked in your paper.</div><div><br></div><div>Looking forward to listen from you.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 6 Feb 2020 at 20:22, 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>Your struct file for cubic corresponds to a structure of Sn that I don't know. It is not the diamond structure which is the one that is attached.<br>
</p>
<p>The link is for a supplementary material:<br>
</p>
<p><a href="https://aip.scitation.org/doi/suppl/10.1063/1.4948636" target="_blank">https://aip.scitation.org/doi/suppl/10.1063/1.4948636</a></p>
<p><br>
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<div id="gmail-m_-2577966318383340681divRplyFwdMsg" 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> Thursday, February 6, 2020 3:30 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Volume optimization of Sn</font>
<div> </div>
</div>
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<div dir="ltr">Dear Dr. Tran,
<div><br>
</div>
<div> I am sending both the struct file herewith this mail. I have obtained similar results for both the cases. </div>
<div>The link you have send is not opening..........</div>
<div><br>
</div>
<div>Looking forward to hearing from you.</div>
<div><br>
</div>
<div>with regards,</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 6 Feb 2020 at 19:33, 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>It is difficult to help you without knowing more detail. Instead of the cif files, show us the struct files. Which GGA did you use? Is the B-M fitting for cubic or tetragonal, and with respect to which volume is the percentage volume change? In this file<br>
</p>
<p><a href="https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf" target="_blank">https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf</a><br>
</p>
<p>you can see which lattice constant you are supposed to obtain for cubic Sn.<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
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<div id="gmail-m_-2577966318383340681gmail-m_-88729308251930531divRplyFwdMsg" 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> Thursday, February 6, 2020 1:47 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Volume optimization of Sn</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I have tried to optimize the volume of Sn using both tetragonal & cubic structure as depicted in two cif files attached herewith. However, in both the cases I have found that energy minima is not achieved even after 30-40 % increase of
volume. I am using GGA for optimization of the volume. Also, I have tried with both nonmagnetic & spin polarized cases & got the same result! </div>
<div><br>
</div>
<div>Am I doing something wrong? or the structure is wrong? I am sending the B-M fitting of volume optimization curve herewith this mail too.</div>
<div><br>
</div>
<div>Any response is eagerly awaited. </div>
<div><br>
</div>
<div>with regards,<br clear="all">
<div><br>
</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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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
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<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</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>