[Wien] range of Coulomb and XC potentials

[Peter Blaha]

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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