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

2022-09-22 Thread Mahmoud Payami Shabestari via users 
Dear Paolo,



Thank you so much for your comments.

Actually, to find some sense about the time needed to calculate force, I 
have performed scf calculations for just one iteration, but different 
numbers of atoms (4, 8, 12, 16, 32, 48, 64, 80, 96, 108) with more or less 
the sama number of k points in BZ. The supercells were generated from the 
QE-7.1/PW/example08 unitcell. The inputs and outputs are uploaded in:
https://drive.google.com/drive/folders/12cWLR7PkMI1wolxgRLnOSCi4IhtnLmEO?usp=sharing



The results for low number of atoms seems to take reasonable times, but for 
larger ones the time to calculate force becomes larger than the time for 
just one iteration.

Do you see any un-normal behavior in force calculation routine?

Thank you very much for your comments.



Bests, Mahmoud



From: Paolo Giannozzi 
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users 
Forum 
Date: Thu, 22 Sep 2022 18:18:51 +0200
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current 
QE-7.1


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 
> To: users@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: mpay...@aeoi.org.ir 
>  > Phone: +98 (0)21 82066504
>  > 
>  >
>  > ___
>  > 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@lists.quantum-espresso.org
> 
>  > https://lists.quantum-espresso.org/mailman/listinfo/users
> 

>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +3

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

2022-09-22 Thread 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 
To: users@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: mpay...@aeoi.org.ir 
 > Phone: +98 (0)21 82066504
 > 
 >
 > ___
 > 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@lists.quantum-espresso.org

 > https://lists.quantum-espresso.org/mailman/listinfo/users



--
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
___
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@lists.quantum-espresso.org

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[QE-users] Hubbard error in dos.x and projwfc.x

2022-09-22 Thread Daniel B. Straus 
Hi,

I am trying to compute the dos and pdos, but am getting the following error 
when running either dos.x or projwfc.x:
 Error in routine offset_atom_wfc (1):
 Hubbard manifold with zero occupations is not allowed

SCF runs correctly and completes fine.

I am using v7.1. I tried applying patches 1946, 1948, and 1951 from the 
development branch, but the error still occurs.

Sample input to reproduce the error is located here: 
https://drive.google.com/drive/folders/1hfVNjDqyk7uudmSdFoGMcABlypG7pP1T?usp=sharing

I am not sure if this is a bug or user error on my part.

Thank you for your help!
Daniel

Daniel Straus
Postdoctoral Research Associate
Department of Chemistry
Princeton University
Frick Laboratory A09
Princeton, NJ 08544
dstr...@princeton.edu

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Re: [QE-users] K-points, smearing and hybrid functionals in metals.

2022-09-22 Thread Lorenzo Paulatto 
It could be just one case of Hartree Fock giving bad results for 
metallic systems, i.e. Phys. Rev. B 20, 1504 (1979), in particular the 
steep bands imply a vanishing DOS at the Fermi energy. But I'm not at 
all an expert of this kind of applications...


cheers

On 21/09/2022 16:54, Lorenzo Sponza wrote:


Hello everybody.

I'm having some troubles in calculating the band structure of bulk 
Iridium with HSE06. In order to do that, I'm using the 'fake k-points' 
method, so I extract the band structure from a SCF calculation using 
an home-made post-processing code which is attached to this email. I 
run each simulation in a different folder to be sure not to overwrite 
important files. I'm using the marzari-vanderbilt smearing method with 
degauss values ranging from 0.011 to 1.0 and regular k-point grids 
ranging from 2x2x2 to 12x12x12 while the fake k-points list counts 26 
k-points in all cases. You can find an example of input file attached 
to the email. In parallel I have done also some PBE calculations with 
the standard procedure SCF+BANDS.


In the case of the PBE calculation, I don't observe differences in the 
band dispersion depending on the degauss value, but the Fermi level 
moves up for higher values of degauss and the k-point convergence is 
faster.


What I observe in the case of HSE06 is that the dispersion itself does 
change depending on the degauss value. Please see the attached graphs. 
In particular, for quite "standard" values of the degauss (0.02), the 
band structure presents weird jumps crossing the Fermi level, whereas 
for high values ( degauss = 0.8 ) the dispersion is smoother across 
Fermi, converges very quickly with the regular k-point grid and looks 
somewhat similar to the PBE one. I understand it as a consequence of 
the fact that hybrids have a certain amount of EXX which act only on 
occupied states. Since the occupation is not abrupt in metals and is 
modified by the smearing, then the potential changes in a continuous 
way as a function of degauss.



Hence my questions:

- In PBE calculations, how can I know what is the right value of the 
degauss parameter? I saw answers in the forum as if it is a compromise 
between k-points and smearing amplitude and ideally an infinitely 
dense grid would give the exact result with no smearing. However this 
answer does not help me in understanding where is the right Fermi 
energy because a finer grid does not solve the issue.


- Are hybrid functionals a safe choice for the calculation of the 
electronic structure and band alignment in metals?


- Is there a rule (rigorous or rule of thumb) to set the degauss value 
in metals when using hybrid potentials?


- Am I completely wrong, and I'm just making some mistake at the level 
of scf or of the band extraction? (I have no experience on metals and 
little on hybrids)


Thanks a lot for your help !


--
Dr. Lorenzo Sponza
Chargé de Recherche au CNRS
Laboratoire d'étude de microstructures (LEM), CNRS-ONERA
29 Avenue de la division Leclerc, 92322 Châtillon
Tel: +33146734464

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--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___
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