[Wien] Calculation of Ueff

[karima Physique]

thank you very much Prof.Laurence Marks for your answer.

2017-03-27 15:33 GMT+02:00 Laurence Marks <L-marks at northwestern.edu>:

> 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:
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