[Wien] Different GGA+U results for different wien2k versions

[Laurence Marks]

In your calculations what is the lower limit in case.in1 (at the bottom)?

Does case.output1* show lines with N > 0

     N EIGENVALUES BELOW THE ENERGY   -8.00000

If so, the calculations were or are wrong (ghostbands).


On Sun, Jul 29, 2018 at 9:21 AM, Chouaib AHMANI FERDI <
ahmaniferdichouaib at gmail.com> wrote:

> Greetings Wien2k users,
>
> I have some results of a compound from Wien2k_16.1 a long time ago with
> GGA+U
> When I tried the same calculations on the sam compound with  VERSION_17.1
> I found different results.
> for example : I had a Band GAP of 1.4 eV with GGA+U U=7eV in Version_16.1
> while i have 3.8 eV with GGA+U U=7eV in Version_17.1, I noticed that this
> value is close to VASP results on the same structure same U value and
> slightly different parameters
> This remark is valid for another compound where the Version_17.1 gives
> band gap closer to VASP results for the same value of U
>
> Another issue is that when I try to calculate the Density Of States, some
> low energy bands (below 8 eV) do not show, (maybe they are not calculated)
> while Version_16.1 they were shown
>
> Could someone explain ?
>
> Sincerely,
>
>
> C.Ferdi
>
>
> --
> -----------------------------------------------------
> *AHMANI FERDI Chouaïb*
> Laboratoire Matériaux Nanomatériaux
> Nanomagnétisme et Enseignement des Sciences
> École Normale Supérieure
> Université Mohammed V, Rabat.
> Tel : +212 6 94 59 57 60
>



-- 
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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