<div dir="ltr">Dear Prof. Tran<div>Thanks very much</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Feb 18, 2016 at 5:06 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@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">With the onsite hybrids (-eece):<br>
<br>
-In the interstitial region, case.r2v contains the total<br>
XC potential since the hybrid method is not applied in this region.<br>
<br>
-Inside the spheres, case.r2v does not contain the hybrid term coming from<br>
E_{x}^{HF}-E_{x}^{semilocal} (see formula in Sec. 4.5.7 of the UG).<br>
This additional term missing in case.r2v should be small because it is<br>
multiplied by alpha=0.2 and there is some cancellation between the<br>
HF and semilocal components. In addition, this hybrid term in the<br>
potential is applied only to electrons of a given angular momentum<br>
(d or f), whil it zero for the other electrons.<br>
<br>
F. Tran<span class=""><br>
<br>
<br>
On Thu, 18 Feb 2016, Majid Yazdani wrote:<br>
<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear Prof. Blaha<br>
Thanks very much for you reply. > Only one word of warning: For a<br>
hybid-functional like B3PW91, there is an additional orbital dependent<br>
HF-potential, which is of course NOT plotted in your procedure (and which<br>
cannot be plotted directly in WIEN2k).<br>
Is there any way to know the portion of additional orbital dependent<br></span>
HF-potential?Is this portion high or small? <div><div class="h5"><br>
<br>
On Thu, Feb 18, 2016 at 11:24 AM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>><br>
wrote:<br>
Your procedure is fine, at least for semilocal potentials (LDA,<br>
GGA).<br>
<br>
V-coul is much larger near the atomic cores, but far from the<br>
nucleii in the interstitial region Vxc and Vcoul have the same<br>
order of magnitude.<br>
<br>
Only one word of warning: For a hybid-functional like B3PW91,<br>
there is an additional orbital dependent HF-potential, which is<br>
of course NOT plotted in your procedure (and which cannot be<br>
plotted directly in WIEN2k).<br>
<br>
On 02/17/2016 06:55 PM, Majid Yazdani wrote:<br>
Dear Wien2k authors and users<br>
<br>
I’m interested to calculate total, Coulomb, and XC<br>
potential using<br>
wien2k code. I performed the scf calculations using<br>
B3PW91 with<br>
alpha=0.2 using following command:<br>
<br>
<br>
<br>
I expected that the range of Coulomb potential must<br>
be very higher than<br>
XC potential and XC term is very little. However,<br>
after potential<br>
calculations I saw that between atoms the range of<br>
Coulomb potential is<br>
very close to XC potential. A small positive<br>
Coulomb potential and<br>
small negative XC potential leads to the very small<br>
negative total<br>
potential.<br>
<br>
Could you help me please to know that whether are my<br>
calculations true<br>
or not?<br>
<br>
Is this correct that XC and Coulomb terms are in the<br>
same range?<br>
<br>
<br>
<br>
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