[QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

[Paolo Giannozzi]

Not sure what you mean exactly. As a rule of thumb, the calculation of 
the Hubbard contribution to forces should take no more than 1/3 or 1/4, 
likely much less than that, of the time needed for a scf calculation, at 
least for the simple ("atomic") U projection.

Paolo

On 21/09/2022 19:31, Mahmoud Payami Shabestari via users wrote:
> Dear Paolo,
> Thank you so much for the comment on automatic parallelization.
> On the second issue, how can one estimate the execution time for force 
> calculation as a function of number of Hubbard levels in a DFT+U 
> calculation with ortho-atomic U_projection?
> Thank you in advance.
> Bests,
> Mahmoud
> 
>     From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
>     To: users at lists.quantum-espresso.org
>     Date: Tue, 20 Sep 2022 07:58:42 +0200
>     Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and
>     current QE-7.1
>     The optimization you are referring to is actually an automatic choice of
>     parallelization option, but it is not used if you explicitly specify the
>     parallelization options (e.g. with -nk N -nd M). For the original
>     problem: one has to see under which exact coonditions it happens
> 
>     Paolo
> 
>     On 20/09/2022 05:01, Mahmoud Payami Shabestari via users wrote:
>      > Dear QE Developers,
>      > Hi.
>      > Kindly, when I use the same scf input for QE-6.7MaX and QE-7.1, the
>      > results of forces on atoms are more or less similar but with a small
>      > difference. However, the calculated pressures are
>     SIGNIFICANTLY_DIFFERENT.
>      > Secondly, when the number of atoms is of order say 50, the
>     calculation
>      > of forces on atoms using QE-7.1 is VERY VERY time consuming.
>      > In the release note of QE7.1 one feature mentioned is an "automatic"
>      > optimizations for accelerating the calculations.
>      > Could it happen that in some cases instead of optimizations one
>      > encounters with deceleration?
>      > How can one disable this automatic optimization?
>      > Thank you in advance.
>      > With Best Regards,
>      > Mahmoud Payami
>      > NSTRI, AEOI, Tehran, Iran
>      > Email: mpayami at aeoi.org.ir <mailto:mpayami%40aeoi.org.ir>
>      > Phone: +98 (0)21 82066504
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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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>     The Quantum ESPRESSO community stands by the Ukrainian
>     people and expresses its concerns about the devastating
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> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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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