Dear all, It was simple to get the patch, so the hotfix is attached. 2017-05-29 9:39 GMT+05:00 Dmitry Korotin <[email protected]>: > Dear Paolo, > thank you for the reply and fixing first of all. > > 2017-05-26 22:20 GMT+05:00 Paolo Giannozzi <[email protected]>: >> Your results for v.5.4 look very funny: you run in parallel on 4 >> processors a serial code. > > You are right. But there was a batch script that configures and builds > several versions, then runs the code... I even didn't realize that > some versions have not automatically configured in a parallel. > >> 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) > > Well, since QE foundation do not pay for every new unreported bug yet, > I'am not upset about the not being the first )) > > But it would be great to have a hotfix for ver 6.1 that fixes this > particular problem and do not affect any other piece of the code > (otherwise I'm able to use git diff, but not sure that other parts of > the code would work smooth). I realy think that bug in the LDA+U > implementation is a rather critical issue and deserve a release of > v6.1.1. Of course, you are the boss, anyway ) > >> >> 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 > > > > -- > С уважением, > Дмитрий Коротин > > Best regards, > Dr. Dmitry Korotin > > Institute of Metal Physics > S. Kovalevskaya, 18 > 620990 Yekaterinburg > Russia
-- С уважением, Дмитрий Коротин Best regards, Dr. Dmitry Korotin Institute of Metal Physics S. Kovalevskaya, 18 620990 Yekaterinburg Russia
patch.6.1_ldau_fix.patch
Description: Binary data
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