[Wien] How to calculate U for 3d-fully filled

[Mehmet Topsakal]

Alternatively,

If you can afford doing HSE calculations for your system, you can tune your
U parameters according to HSE DOS.

As we did here :
http://www.sciencedirect.com/science/article/pii/S0927025614005059  (fig 5)

Bests

On Thu, May 28, 2015 at 6:31 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> As far as I know, two methods are currently used to calculated U in WIEN2k
> [
> http://www.cms.tuwien.ac.at/media/uploads/cms/psi-presentations/Blaha.ppt
> (Slide 10) ]:
>
> 1)  Fitting method: Adjust U until the desired results are obtained (i.e.,
> until the calculated  results are matched to the experimental results)
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12261.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12171.html
>
> The U value is usually picked for the fit so that it minimizes the average
> error among several different properties [ J. Chem. Theory Comput. vol. 7
> p. 2218 (2011): http://pubs.acs.org/doi/abs/10.1021/ct200202g ].
>
> 2) Constrained LDA (cLDA) method
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11746.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08794.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07587.html
> http://arxiv.org/abs/1206.3533v2
>
> It is noted that Ueff values obtained from this method are known to be of
> questionable accuracy [ JAP vol. 109 p. 063707 (2011):
> http://dx.doi.org/10.1063/1.3562145 , PRB vol. 76 p. 155123 (2007):
> http://link.aps.org/doi/10.1103/PhysRevB.76.155123 ].
>
> There is a comparison between different constrained DFT methods in the
> file at:
>
> http://www.fhi-berlin.mpg.de/~xinguo/talks/jiang_cdft-coffeetalk.pdf
>
> The linear response method seems to be popular with other DFT software
> like Quantum-ESPRESSO [
> http://hjklol.mit.edu/content/calculating-hubbard-u ].
>
> I hope the references above help and good luck.
>
>
> On 5/27/2015 6:45 AM, Tuan Vu wrote:
>
>>
>> Dear creators!
>>
>> I have come across a difficulty in realization your program. Can you
>> explain, how to calculate the parameter U for the case, when the d-subshell
>> is completely full filled.(example Zn, Ag or 5d Hg, Tl, Pb)
>>
>> I am grateful to you in advance.
>>
>> Yours sincerely, the third year post-graduate student of Don State
>> Technical University
>>
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-- 
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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