With the onsite hybrids (-eece):
-In the interstitial region, case.r2v contains the total
XC potential since the hybrid method is not applied in this region.
-Inside the spheres, case.r2v does not contain the hybrid term coming from
E_{x}^{HF}-E_{x}^{semilocal} (see formula in Sec. 4.5.7 of the UG).
This additional term missing in case.r2v should be small because it is
multiplied by alpha=0.2 and there is some cancellation between the
HF and semilocal components. In addition, this hybrid term in the
potential is applied only to electrons of a given angular momentum
(d or f), whil it zero for the other electrons.
F. Tran
On Thu, 18 Feb 2016, Majid Yazdani wrote:
Dear Prof. Blaha
Thanks very much for you reply. > 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).
Is there any way to know the portion of additional orbital dependent
HF-potential?Is this portion high or small?
On Thu, Feb 18, 2016 at 11:24 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at>
wrote:
Your procedure is fine, at least for semilocal potentials (LDA,
GGA).
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.
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).
On 02/17/2016 06:55 PM, Majid Yazdani wrote:
Dear Wien2k authors and users
I’m interested to calculate total, Coulomb, and XC
potential using
wien2k code. I performed the scf calculations using
B3PW91 with
alpha=0.2 using following command:
I expected that the range of Coulomb potential must
be very higher than
XC potential and XC term is very little. However,
after potential
calculations I saw that between atoms the range of
Coulomb potential is
very close to XC potential. A small positive
Coulomb potential and
small negative XC potential leads to the very small
negative total
potential.
Could you help me please to know that whether are my
calculations true
or not?
Is this correct that XC and Coulomb terms are in the
same range?
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