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<p><span style="font-size: 11pt;">Hi,<br>
</span></p>
<p><span style="font-size: 11pt;">Don't use these parameters with WIEN2k, because they were<br>
</span></p>
<p><span style="font-size: 11pt;">proposed to be used with pseudo-potentials codes and are not adapted<br>
</span></p>
<p><span style="font-size: 11pt;">for all-electron codes like WIEN2k. If you want to study perovskites, then<br>
</span></p>
<p><span style="font-size: 11pt;">use the parameters of Jishi et al. (option 4) that you already know.
<br style="">
</span></p>
<p><br style="font-size: 11pt;">
</p>
<p><span style="font-size: 11pt;">FT</span><br>
<span style="font-size: 11pt;"></span><span style="font-size: 11pt;"></span></p>
<p><br>
</p>
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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 Dr. K. C. Bhamu <kcbhamu85@gmail.com><br>
<b>Sent:</b> Friday, November 8, 2019 1:36 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] new mBJ parameters (PHYSICAL REVIEW B99, 035139 (2019))</font>
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<div class="gmail_default" style="font-size:large">Dear Dr. Tran,</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I found a RRB paper [1] where the authors have re-parameterized the c parameter.</div>
<div class="gmail_default" style="font-size:large"><span style="font-size:16.6043px; font-family:serif"><br>
</span></div>
<div class="gmail_default" style="font-size:large"><span style="font-size:16.6043px; font-family:serif">c</span><span style="font-size:11.623px; font-family:serif">fit</span><span style="font-size:16.6043px; font-family:sans-serif">=</span><span style="font-size:16.6043px; font-family:serif">2</span><span style="font-size:16.6043px; font-family:serif">.</span><span style="font-size:16.6043px; font-family:serif">2507</span><span style="font-size:16.6043px; font-family:sans-serif">−</span><span style="font-size:16.6043px; font-family:serif">0</span><span style="font-size:16.6043px; font-family:serif">.</span><span style="font-size:16.6043px; font-family:serif">03376</span><span style="font-size:16.6043px; font-family:serif">L
(L=0 for 3D systems).</span></div>
<div class="gmail_default" style="font-size:large"><span style="font-size:16.6043px; font-family:serif"><br>
</span></div>
<div class="gmail_default" style="font-size:large">As we need A,B,e and c to do a mBJ calculation.</div>
<div class="gmail_default" style="font-size:large">Could you please estimate and tell us (or add one more mBJ option in Wien2K) the values of above parameters from this paper?</div>
<div class="gmail_default" style="font-size:large">[1]. <a href="https://journals.aps.org/prb/pdf/10.1103/PhysRevB.99.035139">
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.99.035139</a></div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">regards</div>
<div class="gmail_default" style="font-size:large">Bhamu<br>
</div>
<div class="gmail_default" style="font-size:large"></div>
<br>
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