[Wien] range of Coulomb and XC potentials

[tran at theochem.tuwien.ac.at]

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 <pblaha at 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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>
>       --
>
>                                             P.Blaha
>       --------------------------------------------------------------------------
>       Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
>       Vienna
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