[Wien] range of Coulomb and XC potentials

[Majid Yazdani]

Dear Prof. Tran
Thanks very much

On Thu, Feb 18, 2016 at 5:06 PM, <tran at theochem.tuwien.ac.at> wrote:

> 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
>>       Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>>       Email: blaha at theochem.tuwien.ac.at    WIEN2k:
>>       http://www.wien2k.at
>>       WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>
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>>
>>
>>
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