[Wien] range of Coulomb and XC potentials

[Majid Yazdani]

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
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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