[Wien] Calculation of Ueff

[Laurence Marks]

Many years ago I did some tests of the method in that paper. I remember
 that the value for Ueff one gets does depend a bit upon the parameters
used, e.g. RKMAX, RMTs, k-points. This is not really a surprise, and the
value of RKMAX 5 in the original paper was probably a compromise for speed;
larger RKMAX will localize the electrons more inside the RMTs.

I would suggest that you use parameters representative of what you will use
in your +U calculations for the estimation of the +U value.

And, always remember that what you are doing is estimating the value for an
approximate correction of the exchange-correlation potential for use in
your computational experiments. It is not truly ab-initio, it is a
heuristic approach.

On Mon, Mar 27, 2017 at 8:20 AM, karima Physique <physique.karima at gmail.com>
wrote:

> Thank you for your answer,
>
> The two calculations converged but with more than 100 iteration (bad
> convergence)
>  But in the paper presented by G. K. H. Madsen and P. Novak, they used a
> single point and a value of RKmax = 5,
> Can I force the calculation to 1000 Point for example and RKmax = 8.
>
> 2017-03-27 8:16 GMT+02:00 Fecher, Gerhard <fecher at uni-mainz.de>:
>
>> your calciulataion is not converged with respect to the number of
>> k-points and/or plane waves, is it ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> ________________________________________
>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
>> karima Physique [physique.karima at gmail.com]
>> Gesendet: Montag, 27. März 2017 02:09
>> An: wien at zeus.theochem.tuwien.ac.at
>> Betreff: [Wien] Calculation of Ueff
>>
>> Dear Wien2k users,
>>
>>
>> I used the method described by G. K. H. Madsen and P. Novak but I found
>> two different values of Ueff when I changed the number of K-point and RKmax
>>
>> For K=1 Point and RKmax 5 i found Ueff=3.6 eV
>> but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV
>>
>> Do I use one point only ? otherwise I want to know why I had this
>> difference
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>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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