[QE-users] users Digest, Vol 160, Issue 24
abd el ali el omrani
abdelalielomrani14 at gmail.com
Wed Nov 25 20:02:28 CET 2020
You can calculate the charge of each atom by Bader charge analysis and
conclude the charge transfer
On Wed, Nov 25, 2020, 12:00 PM <users-request at lists.quantum-espresso.org>
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> Today's Topics:
>
> 1. Re: QE Parallelization for Phonon Dispersion calculations
> (Thomas Brumme)
> 2. Re: QE Parallelization for Phonon Dispersion calculations
> (Thomas Brumme)
> 3. Regarding charge transfer analysis (SOUMYAKANTA PANDA)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 24 Nov 2020 11:40:26 +0000
> From: Thomas Brumme <thomas.brumme at tu-dresden.de>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
> "kiranyadav0816 at gmail.com" <kiranyadav0816 at gmail.com>
> Subject: Re: [QE-users] QE Parallelization for Phonon Dispersion
> calculations
> Message-ID: <1606218026420.40145 at tu-dresden.de>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Kiran,
>
>
> please have a look at the GRID_example in the PHonon examples and there
> the run_example_1? in particular.
>
>
> Regards
>
>
> Thomas
>
> --
> Dr. rer. nat. Thomas Brumme
> Theoretical chemistry
> TU Dresden - BAR / II49
> Helmholtzstr. 18
> 01069 Dresden
>
> Tel: +49 (0)351 463 40844
>
> email: thomas.brumme at tu-dresden.de
>
> ________________________________
> Von: users <users-bounces at lists.quantum-espresso.org> im Auftrag von
> Kiran Yadav <kiranyadav0816 at gmail.com>
> Gesendet: Dienstag, 24. November 2020 10:45
> An: Quantum ESPRESSO users Forum
> Betreff: Re: [QE-users] QE Parallelization for Phonon Dispersion
> calculations
>
> Dear Lorenzo,
> Thanks a lot for the great help.
> If possible, please suggest some reference on how to run each q-point
> simultaneously or do as you have suggested.
>
> Thanks & Regards,
> Kiran Yadav
>
>
>
>
> On Tue, Nov 24, 2020 at 3:09 PM Lorenzo Paulatto <paulatz at gmail.com
> <mailto:paulatz at gmail.com>> wrote:
>
> Images are only used inside each q-point, if I remember correctly, so it
> would not matter in our question.
>
> But, you can decrease walltime much more by running each q-point
> simultaneously and independently using startq, startq options and a job for
> each. It is sufficient to use a different prefix or outdir. The data from
> pw can be copied or repeated, it does not usually matter in terms of CPU
> time.
>
> cheers
>
> On 2020-11-24 10:27, Kiran Yadav wrote:
> Dear Lorenzo,
> Is there any parallelization method so that I can make images such that 20
> dyn files will get distributed unequally on the equal number of processors
> or dyn files will get distributed equally on unequal number of processors ?
>
> Because in my case as per my observation dyn1-10 are not taking too much
> time, most of the time has been spent on dyn11-dyn20 generation. So, If I
> could run dyn 1-10 on one image and distribute remaining dyn11-20 on 3
> images CPU walltime can be decreased. Is it possible to do something like
> that?
>
> I tried parallelization on 256 processors (#PBS -l select=16:ncpus=16) for
> 10hrs using the following parallelization command
> time -p mpirun -np $PBS_NTASKS ph.x -ni 4 -nk 4 -nt 4 -nd 16 -input ph.in
> <http://ph.in/> > ph.out
> in this case 20dyn files got distributed in 4 images i.e 5 dyn on one
> image. 256/4=
>
> Thanks & Regards,
> Kiran Yadav
> Research Scholar
> Electronic Materials Laboratory (TX-200G)
> Dept. of Materials Science & Engineering
> Indian Institute of Technology, Delhi
>
>
>
>
> On Tue, Nov 24, 2020 at 1:19 PM Lorenzo Paulatto <paulatz at gmail.com
> <mailto:paulatz at gmail.com>> wrote:
>
> > I have been trying to calculate Phonon dispersion with 6*6*6 nq grid.
> > It generates dyn0+20 other dynamical matrices, but the time taken by
> > each dynamical matrix file is different for completion. I ran these
> > phonon dispersion calculations using parallelization, but couldn't
> > optimize correctly.
>
> This is normal, because different q-points have different symmetries,
> the code has to use different numbers of k-points.
>
>
> regards
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<
> http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<
> http://www.max-centre.eu>)
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> users at lists.quantum-espresso.org>
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>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<
> http://www.max-centre.eu>)
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> users at lists.quantum-espresso.org>
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> ------------------------------
>
> Message: 2
> Date: Tue, 24 Nov 2020 12:43:11 +0000
> From: Thomas Brumme <thomas.brumme at tu-dresden.de>
> To: Kiran Yadav <kiranyadav0816 at gmail.com>,
> "users at lists.quantum-espresso.org" <
> users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] QE Parallelization for Phonon Dispersion
> calculations
> Message-ID: <1606221791755.62411 at tu-dresden.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Kiran,
>
>
> if I look at the run_example_1 I see that there is only the splitting via
> the q points.
>
> An irrep, or irreducible representation is the (possibly) degenerated
> phonon mode
>
> at one q point... Splitting in q points is much easier than on irreps
> which I would not
>
> recommend it for a beginner...
>
>
> Cheers
>
>
> Thomas
>
>
> --
> Dr. rer. nat. Thomas Brumme
> Theoretical chemistry
> TU Dresden - BAR / II49
> Helmholtzstr. 18
> 01069 Dresden
>
> Tel: +49 (0)351 463 40844
>
> email: thomas.brumme at tu-dresden.de
>
> ________________________________
> Von: Kiran Yadav <kiranyadav0816 at gmail.com>
> Gesendet: Dienstag, 24. November 2020 13:22
> An: Brumme, Thomas
> Betreff: Re: [QE-users] QE Parallelization for Phonon Dispersion
> calculations
>
> Dear Dr Thomas,
> Thanks a lot for the reference. I looked at the run example and run
> example 1, In the run example, they have "Both q-points and irreps are
> split." If possible please answer on - What are irreps here and how does it
> affects our phonon calculation parallelization?
> From my output file, I got 20 q-points and q in seq '1 20' but couldn't
> find irr.
> KIndly help.
> Thanks a lot again
>
> Regards
> Kiran Yadav
>
>
>
>
>
> On Tue, Nov 24, 2020 at 5:10 PM Thomas Brumme <thomas.brumme at tu-dresden.de
> <mailto:thomas.brumme at tu-dresden.de>> wrote:
>
> Dear Kiran,
>
>
> please have a look at the GRID_example in the PHonon examples and there
> the run_example_1? in particular.
>
>
> Regards
>
>
> Thomas
>
> --
> Dr. rer. nat. Thomas Brumme
> Theoretical chemistry
> TU Dresden - BAR / II49
> Helmholtzstr. 18
> 01069 Dresden
>
> Tel: +49 (0)351 463 40844
>
> email: thomas.brumme at tu-dresden.de<mailto:thomas.brumme at tu-dresden.de>
>
> ________________________________
> Von: users <users-bounces at lists.quantum-espresso.org<mailto:
> users-bounces at lists.quantum-espresso.org>> im Auftrag von Kiran Yadav <
> kiranyadav0816 at gmail.com<mailto:kiranyadav0816 at gmail.com>>
> Gesendet: Dienstag, 24. November 2020 10:45
> An: Quantum ESPRESSO users Forum
> Betreff: Re: [QE-users] QE Parallelization for Phonon Dispersion
> calculations
>
> Dear Lorenzo,
> Thanks a lot for the great help.
> If possible, please suggest some reference on how to run each q-point
> simultaneously or do as you have suggested.
>
> Thanks & Regards,
> Kiran Yadav
>
>
>
>
> On Tue, Nov 24, 2020 at 3:09 PM Lorenzo Paulatto <paulatz at gmail.com
> <mailto:paulatz at gmail.com>> wrote:
>
> Images are only used inside each q-point, if I remember correctly, so it
> would not matter in our question.
>
> But, you can decrease walltime much more by running each q-point
> simultaneously and independently using startq, startq options and a job for
> each. It is sufficient to use a different prefix or outdir. The data from
> pw can be copied or repeated, it does not usually matter in terms of CPU
> time.
>
> cheers
>
> On 2020-11-24 10:27, Kiran Yadav wrote:
> Dear Lorenzo,
> Is there any parallelization method so that I can make images such that 20
> dyn files will get distributed unequally on the equal number of processors
> or dyn files will get distributed equally on unequal number of processors ?
>
> Because in my case as per my observation dyn1-10 are not taking too much
> time, most of the time has been spent on dyn11-dyn20 generation. So, If I
> could run dyn 1-10 on one image and distribute remaining dyn11-20 on 3
> images CPU walltime can be decreased. Is it possible to do something like
> that?
>
> I tried parallelization on 256 processors (#PBS -l select=16:ncpus=16) for
> 10hrs using the following parallelization command
> time -p mpirun -np $PBS_NTASKS ph.x -ni 4 -nk 4 -nt 4 -nd 16 -input ph.in
> <http://ph.in/> > ph.out
> in this case 20dyn files got distributed in 4 images i.e 5 dyn on one
> image. 256/4=
>
> Thanks & Regards,
> Kiran Yadav
> Research Scholar
> Electronic Materials Laboratory (TX-200G)
> Dept. of Materials Science & Engineering
> Indian Institute of Technology, Delhi
>
>
>
>
> On Tue, Nov 24, 2020 at 1:19 PM Lorenzo Paulatto <paulatz at gmail.com
> <mailto:paulatz at gmail.com>> wrote:
>
> > I have been trying to calculate Phonon dispersion with 6*6*6 nq grid.
> > It generates dyn0+20 other dynamical matrices, but the time taken by
> > each dynamical matrix file is different for completion. I ran these
> > phonon dispersion calculations using parallelization, but couldn't
> > optimize correctly.
>
> This is normal, because different q-points have different symmetries,
> the code has to use different numbers of k-points.
>
>
> regards
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<
> http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<
> http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<
> http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org<mailto:
> users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 3
> Date: Wed, 25 Nov 2020 11:32:55 +0530
> From: SOUMYAKANTA PANDA <sp57 at iitbbs.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Regarding charge transfer analysis
> Message-ID:
> <
> CALjPOz3e9arBU2Qa5QNCpqBGf8qAh6E5RcgFSWArm-3wAgYLkA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi users
> As i am new to quantum espresso so i don't know how to calculate charge
> transfer across the interface of a heterostructure. can you provide some
> example files or hands-on tutorials on charge transfer analysis.
>
> Best Regards,
> Soumyakanta Panda
> Research Scholar
> Nano Magnetism and Magnetic Materials Laboratory
> IIT Bhubaneswar
>
> --
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