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

[Dmitry Korotin]

Dear Paolo,
thank you for the reply and fixing first of all.

2017-05-26 22:20 GMT+05:00 Paolo Giannozzi <p.giannozzi at gmail.com>:
> 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 <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
>>
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>
>
>
> --
> 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
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-- 
С уважением,
Дмитрий Коротин

Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620990 Yekaterinburg
Russia