[Pw_forum] Inconsistent results of LDA+U calculation for v6.1 and v5.4

[Paolo Giannozzi]

Your results for v.5.4 look very funny: you run in parallel on 4
processors a serial code. Anyway, results for 5.4 are correct, those
for 6.1 (and 6.0 as well) are unfortunately not. More exactly:
non-default values of U_projection_type have no effect. This affects
XSpectra as well. Explanations in this thread (note the date):
http://qe-forge.org/pipermail/q-e-developers/2017-May/001665.html
and fixes here:
https://github.com/QEF/q-e/commit/78860ea5de8da244c7ecb9363f82fcab27b2043e
Sorry about that, thanks for reporting this (you've lost the
possibility to report an unfixed bug for just 1 day)

Paolo

On Fri, May 26, 2017 at 6:30 PM, Dmitry Korotin <dmitry at korotin.name> wrote:
> Dear QE developers,
> I'm surprised that versions 6.1 and 5.4 (and, actually, 5.0.3) give
> different result in the same lda+u calculations. Please find attached
> one input file for NiO and two different out files. And a
> bandstructure picture.
> Was the LDA+U implementation changed some time ago?
>
> (LDA results are the same for both version)
>
> Thank you in advance,
> Dmitry Korotin.
>
> --
>
>
> Best regards,
> Dr. Dmitry Korotin
>
> Institute of Metal Physics
> S. Kovalevskaya, 18
> 620990 Yekaterinburg
> Russia
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222