Dear Prof. Tran
Thanks very much
On Thu, Feb 18, 2016 at 5:06 PM, <t...@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 <
>> 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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>>
>> --
>>
>> P.Blaha
>>
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
>> Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: bl...@theochem.tuwien.ac.at WIEN2k:
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>>
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>>
>>
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