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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>
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<p><a href="https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf">https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf</a><br>
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<p>you can see which lattice constant you are supposed to obtain for cubic Sn.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981@gmail.com><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>
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<div dir="ltr">Dear Wien2k users,
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<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>
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<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>
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<div>Any response is eagerly awaited. </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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