<div dir="auto">You can calculate the charge of each atom by Bader charge analysis and conclude the charge transfer </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 25, 2020, 12:00 PM <<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: QE Parallelization for Phonon Dispersion calculations<br>
(Thomas Brumme)<br>
2. Re: QE Parallelization for Phonon Dispersion calculations<br>
(Thomas Brumme)<br>
3. Regarding charge transfer analysis (SOUMYAKANTA PANDA)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 24 Nov 2020 11:40:26 +0000<br>
From: Thomas Brumme <<a href="mailto:thomas.brumme@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@tu-dresden.de</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users@lists.quantum-espresso.org</a>>,<br>
"<a href="mailto:kiranyadav0816@gmail.com" rel="noreferrer noreferrer" target="_blank">kiranyadav0816@gmail.com</a>" <<a href="mailto:kiranyadav0816@gmail.com" rel="noreferrer noreferrer" target="_blank">kiranyadav0816@gmail.com</a>><br>
Subject: Re: [QE-users] QE Parallelization for Phonon Dispersion<br>
calculations<br>
Message-ID: <<a href="mailto:1606218026420.40145@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">1606218026420.40145@tu-dresden.de</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Kiran,<br>
<br>
<br>
please have a look at the GRID_example in the PHonon examples and there the run_example_1? in particular.<br>
<br>
<br>
Regards<br>
<br>
<br>
Thomas<br>
<br>
--<br>
Dr. rer. nat. Thomas Brumme<br>
Theoretical chemistry<br>
TU Dresden - BAR / II49<br>
Helmholtzstr. 18<br>
01069 Dresden<br>
<br>
Tel: +49 (0)351 463 40844<br>
<br>
email: <a href="mailto:thomas.brumme@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@tu-dresden.de</a><br>
<br>
________________________________<br>
Von: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users-bounces@lists.quantum-espresso.org</a>> im Auftrag von Kiran Yadav <<a href="mailto:kiranyadav0816@gmail.com" rel="noreferrer noreferrer" target="_blank">kiranyadav0816@gmail.com</a>><br>
Gesendet: Dienstag, 24. November 2020 10:45<br>
An: Quantum ESPRESSO users Forum<br>
Betreff: Re: [QE-users] QE Parallelization for Phonon Dispersion calculations<br>
<br>
Dear Lorenzo,<br>
Thanks a lot for the great help.<br>
If possible, please suggest some reference on how to run each q-point simultaneously or do as you have suggested.<br>
<br>
Thanks & Regards,<br>
Kiran Yadav<br>
<br>
<br>
<br>
<br>
On Tue, Nov 24, 2020 at 3:09 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" rel="noreferrer noreferrer" target="_blank">paulatz@gmail.com</a><mailto:<a href="mailto:paulatz@gmail.com" rel="noreferrer noreferrer" target="_blank">paulatz@gmail.com</a>>> wrote:<br>
<br>
Images are only used inside each q-point, if I remember correctly, so it would not matter in our question.<br>
<br>
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.<br>
<br>
cheers<br>
<br>
On 2020-11-24 10:27, Kiran Yadav wrote:<br>
Dear Lorenzo,<br>
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 ?<br>
<br>
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?<br>
<br>
I tried parallelization on 256 processors (#PBS -l select=16:ncpus=16) for 10hrs using the following parallelization command<br>
time -p mpirun -np $PBS_NTASKS ph.x -ni 4 -nk 4 -nt 4 -nd 16 -input <a href="http://ph.in" rel="noreferrer noreferrer noreferrer" target="_blank">ph.in</a><<a href="http://ph.in/" rel="noreferrer noreferrer noreferrer" target="_blank">http://ph.in/</a>> > ph.out<br>
in this case 20dyn files got distributed in 4 images i.e 5 dyn on one image. 256/4=<br>
<br>
Thanks & Regards,<br>
Kiran Yadav<br>
Research Scholar<br>
Electronic Materials Laboratory (TX-200G)<br>
Dept. of Materials Science & Engineering<br>
Indian Institute of Technology, Delhi<br>
<br>
<br>
<br>
<br>
On Tue, Nov 24, 2020 at 1:19 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" rel="noreferrer noreferrer" target="_blank">paulatz@gmail.com</a><mailto:<a href="mailto:paulatz@gmail.com" rel="noreferrer noreferrer" target="_blank">paulatz@gmail.com</a>>> wrote:<br>
<br>
> I have been trying to calculate Phonon dispersion with 6*6*6 nq grid.<br>
> It generates dyn0+20 other dynamical matrices, but the time taken by<br>
> each dynamical matrix file is different for completion. I ran these<br>
> phonon dispersion calculations using parallelization, but couldn't<br>
> optimize correctly.<br>
<br>
This is normal, because different q-points have different symmetries,<br>
the code has to use different numbers of k-points.<br>
<br>
<br>
regards<br>
<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">www.max-centre.eu</a><<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">www.max-centre.eu</a><<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">www.max-centre.eu</a><<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
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<br>
Message: 2<br>
Date: Tue, 24 Nov 2020 12:43:11 +0000<br>
From: Thomas Brumme <<a href="mailto:thomas.brumme@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@tu-dresden.de</a>><br>
To: Kiran Yadav <<a href="mailto:kiranyadav0816@gmail.com" rel="noreferrer noreferrer" target="_blank">kiranyadav0816@gmail.com</a>>,<br>
"<a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users@lists.quantum-espresso.org</a>" <<a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] QE Parallelization for Phonon Dispersion<br>
calculations<br>
Message-ID: <<a href="mailto:1606221791755.62411@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">1606221791755.62411@tu-dresden.de</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Kiran,<br>
<br>
<br>
if I look at the run_example_1 I see that there is only the splitting via the q points.<br>
<br>
An irrep, or irreducible representation is the (possibly) degenerated phonon mode<br>
<br>
at one q point... Splitting in q points is much easier than on irreps which I would not<br>
<br>
recommend it for a beginner...<br>
<br>
<br>
Cheers<br>
<br>
<br>
Thomas<br>
<br>
<br>
--<br>
Dr. rer. nat. Thomas Brumme<br>
Theoretical chemistry<br>
TU Dresden - BAR / II49<br>
Helmholtzstr. 18<br>
01069 Dresden<br>
<br>
Tel: +49 (0)351 463 40844<br>
<br>
email: <a href="mailto:thomas.brumme@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@tu-dresden.de</a><br>
<br>
________________________________<br>
Von: Kiran Yadav <<a href="mailto:kiranyadav0816@gmail.com" rel="noreferrer noreferrer" target="_blank">kiranyadav0816@gmail.com</a>><br>
Gesendet: Dienstag, 24. November 2020 13:22<br>
An: Brumme, Thomas<br>
Betreff: Re: [QE-users] QE Parallelization for Phonon Dispersion calculations<br>
<br>
Dear Dr Thomas,<br>
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?<br>
>From my output file, I got 20 q-points and q in seq '1 20' but couldn't find irr.<br>
KIndly help.<br>
Thanks a lot again<br>
<br>
Regards<br>
Kiran Yadav<br>
<br>
<br>
<br>
<br>
<br>
On Tue, Nov 24, 2020 at 5:10 PM Thomas Brumme <<a href="mailto:thomas.brumme@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@tu-dresden.de</a><mailto:<a href="mailto:thomas.brumme@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@tu-dresden.de</a>>> wrote:<br>
<br>
Dear Kiran,<br>
<br>
<br>
please have a look at the GRID_example in the PHonon examples and there the run_example_1? in particular.<br>
<br>
<br>
Regards<br>
<br>
<br>
Thomas<br>
<br>
--<br>
Dr. rer. nat. Thomas Brumme<br>
Theoretical chemistry<br>
TU Dresden - BAR / II49<br>
Helmholtzstr. 18<br>
01069 Dresden<br>
<br>
Tel: +49 (0)351 463 40844<br>
<br>
email: <a href="mailto:thomas.brumme@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@tu-dresden.de</a><mailto:<a href="mailto:thomas.brumme@tu-dresden.de" rel="noreferrer noreferrer" target="_blank">thomas.brumme@tu-dresden.de</a>><br>
<br>
________________________________<br>
Von: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users-bounces@lists.quantum-espresso.org</a><mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users-bounces@lists.quantum-espresso.org</a>>> im Auftrag von Kiran Yadav <<a href="mailto:kiranyadav0816@gmail.com" rel="noreferrer noreferrer" target="_blank">kiranyadav0816@gmail.com</a><mailto:<a href="mailto:kiranyadav0816@gmail.com" rel="noreferrer noreferrer" target="_blank">kiranyadav0816@gmail.com</a>>><br>
Gesendet: Dienstag, 24. November 2020 10:45<br>
An: Quantum ESPRESSO users Forum<br>
Betreff: Re: [QE-users] QE Parallelization for Phonon Dispersion calculations<br>
<br>
Dear Lorenzo,<br>
Thanks a lot for the great help.<br>
If possible, please suggest some reference on how to run each q-point simultaneously or do as you have suggested.<br>
<br>
Thanks & Regards,<br>
Kiran Yadav<br>
<br>
<br>
<br>
<br>
On Tue, Nov 24, 2020 at 3:09 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" rel="noreferrer noreferrer" target="_blank">paulatz@gmail.com</a><mailto:<a href="mailto:paulatz@gmail.com" rel="noreferrer noreferrer" target="_blank">paulatz@gmail.com</a>>> wrote:<br>
<br>
Images are only used inside each q-point, if I remember correctly, so it would not matter in our question.<br>
<br>
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.<br>
<br>
cheers<br>
<br>
On 2020-11-24 10:27, Kiran Yadav wrote:<br>
Dear Lorenzo,<br>
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 ?<br>
<br>
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?<br>
<br>
I tried parallelization on 256 processors (#PBS -l select=16:ncpus=16) for 10hrs using the following parallelization command<br>
time -p mpirun -np $PBS_NTASKS ph.x -ni 4 -nk 4 -nt 4 -nd 16 -input <a href="http://ph.in" rel="noreferrer noreferrer noreferrer" target="_blank">ph.in</a><<a href="http://ph.in/" rel="noreferrer noreferrer noreferrer" target="_blank">http://ph.in/</a>> > ph.out<br>
in this case 20dyn files got distributed in 4 images i.e 5 dyn on one image. 256/4=<br>
<br>
Thanks & Regards,<br>
Kiran Yadav<br>
Research Scholar<br>
Electronic Materials Laboratory (TX-200G)<br>
Dept. of Materials Science & Engineering<br>
Indian Institute of Technology, Delhi<br>
<br>
<br>
<br>
<br>
On Tue, Nov 24, 2020 at 1:19 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" rel="noreferrer noreferrer" target="_blank">paulatz@gmail.com</a><mailto:<a href="mailto:paulatz@gmail.com" rel="noreferrer noreferrer" target="_blank">paulatz@gmail.com</a>>> wrote:<br>
<br>
> I have been trying to calculate Phonon dispersion with 6*6*6 nq grid.<br>
> It generates dyn0+20 other dynamical matrices, but the time taken by<br>
> each dynamical matrix file is different for completion. I ran these<br>
> phonon dispersion calculations using parallelization, but couldn't<br>
> optimize correctly.<br>
<br>
This is normal, because different q-points have different symmetries,<br>
the code has to use different numbers of k-points.<br>
<br>
<br>
regards<br>
<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">www.max-centre.eu</a><<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">www.max-centre.eu</a><<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">www.max-centre.eu</a><<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
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<br>
Message: 3<br>
Date: Wed, 25 Nov 2020 11:32:55 +0530<br>
From: SOUMYAKANTA PANDA <<a href="mailto:sp57@iitbbs.ac.in" rel="noreferrer noreferrer" target="_blank">sp57@iitbbs.ac.in</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Regarding charge transfer analysis<br>
Message-ID:<br>
<<a href="mailto:CALjPOz3e9arBU2Qa5QNCpqBGf8qAh6E5RcgFSWArm-3wAgYLkA@mail.gmail.com" rel="noreferrer noreferrer" target="_blank">CALjPOz3e9arBU2Qa5QNCpqBGf8qAh6E5RcgFSWArm-3wAgYLkA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi users<br>
As i am new to quantum espresso so i don't know how to calculate charge<br>
transfer across the interface of a heterostructure. can you provide some<br>
example files or hands-on tutorials on charge transfer analysis.<br>
<br>
Best Regards,<br>
Soumyakanta Panda<br>
Research Scholar<br>
Nano Magnetism and Magnetic Materials Laboratory<br>
IIT Bhubaneswar<br>
<br>
-- <br>
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End of users Digest, Vol 160, Issue 24<br>
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