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 <[email protected]> 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 > [email protected] > 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
