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<p>May it be due to the local field effects that are included in VAPS abd ABINIT, but not in WIEN2k?<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Hongwei Wang <wang9541@umn.edu><br>
<b>Sent:</b> Thursday, April 30, 2020 10:38 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus</font>
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<div dir="ltr">Hi，
<div> The <span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">exchange-correlation </span><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">functional I used is PBE， the
results calculated from Wien2k is different those from other</span></div>
<div><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">DFT code such as VASP and Abinit. Is there a possible way to upload my results? It is more convenient to understand</span></div>
<div><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">my problem.</span></div>
<div><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px"><br>
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<div><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">Best regards</span></div>
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<div><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">Hongwei</span></div>
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<div dir="ltr" class="gmail_attr">On Thu, Apr 30, 2020 at 3:33 AM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br>
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<p>Hi,</p>
<p><span style="font-size:12pt">First question: which exchange-correlation functional have you used?</span><br>
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<p>F. Tran<br>
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<div id="gmail-m_2396357045721654989divRplyFwdMsg" 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 Hongwei Wang <<a href="mailto:wang9541@umn.edu" target="_blank">wang9541@umn.edu</a>><br>
<b>Sent:</b> Thursday, April 30, 2020 10:28 AM<br>
<b>To:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Subject:</b> [Wien] seek assistant for solving a problem in optical calculation for black phosphorus</font>
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<div dir="ltr">Dear Wien2k developer,<br>
<br>
I am Hongwei Wang, a postdoctoral fellow of the Department of Electrical & Computer Engineering at University of Minnesota.<br>
Recently, I have used the optical utility implemented in Wien2k package to calculate the dielectric function for the black phosphorus system.<br>
The first prominent peak in the imaginary part of dielectric function along z-direction calculated by Wien2k is too weak in comparison<br>
with the results obtained from VASP and Abinit DFT codes. I have tried to adjust the k-mesh, broadening gamma, energy increment, and smearing method,<br>
but this problem is still unsolved. I have tried to unload my computational structure file and relevant results， but the maillist system does not
<br>
allow me to do it. I look forward to your reply. Thanks for your help.<br>
<br>
Best Regards <br>
<br>
Hongwei<br>
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