<div dir="ltr"><div>Dear Prof. Blaha</div>Thanks very much for you reply. <div><font color="#ff0000">> <span style="font-size:12.8px">Only one word of warning: For a hybid-functional like B3PW91, there is an additional orbital dependent HF-potential, which is of course NOT plotted in your procedure (and which cannot be plotted directly in WIEN2k).</span></font></div><div>Is there any way to know the portion of <span style="font-size:12.8px">additional orbital dependent HF-potential?</span><div>Is this portion high or small? </div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Feb 18, 2016 at 11:24 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your procedure is fine, at least for semilocal potentials (LDA, GGA).<br>
<br>
V-coul is much larger near the atomic cores, but far from the nucleii in the interstitial region Vxc and Vcoul have the same order of magnitude.<br>
<br>
Only one word of warning: For a hybid-functional like B3PW91, there is an additional orbital dependent HF-potential, which is of course NOT plotted in your procedure (and which cannot be plotted directly in WIEN2k).<span class=""><br>
<br>
On 02/17/2016 06:55 PM, Majid Yazdani wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien2k authors and users<br>
<br>
I’m interested to calculate total, Coulomb, and XC potential using<br>
wien2k code. I performed the scf calculations using B3PW91 with<br>
alpha=0.2 using following command:<br>
<br>
</blockquote>
<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br><span class="">
I expected that the range of Coulomb potential must be very higher than<br>
XC potential and XC term is very little. However, after potential<br>
calculations I saw that between atoms the range of Coulomb potential is<br>
very close to XC potential. A small positive Coulomb potential and<br>
small negative XC potential leads to the very small negative total<br>
potential.<br>
<br>
Could you help me please to know that whether are my calculations true<br>
or not?<br>
<br>
Is this correct that XC and Coulomb terms are in the same range?<br>
<br>
<br>
<br></span>
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P.Blaha<br>
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