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Dear Shima,
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<div class="">Indeed, the plotting routines have not been parallelized yet so they will run only in serial.</div>
<div class="">Parallelizing them should be quite straightforward, so anyone willing to prepare a pull request is welcome to do so on the <a href="https://github.com/wannier-developers/wannier90" class="">GitHub page</a>.</div>
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<div class="">Regarding the interpolation of the band structure, you could use the `geninterp` module of postw90.x is instead parallelized - you can find instructions on how to use it in the documentation (<a href="http://www.wannier.org/support/" class="">http://www.wannier.org/support/</a>,
User Guide, page 159.</div>
<div class="">For parallel efficiency, I suggest you investigate (check the timings) of the use of geninterp_single_file = .false. vs the default geninterp_single_file = .true. (described in the documentation) that will give important performance improvements
for small systems (but for a big system it might be less relevant).</div>
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<div class="">Best,</div>
<div class="">Giovanni Pizzi</div>
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<div class="">P.S.: don't forget to sign your posts with your full name and affiliation</div>
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<div>-- <br class="">
Giovanni Pizzi<br class="">
EPFL and NCCR MARVEL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<div class="">On 2 May 2021, at 11:21, Shima Sharifi <<a href="mailto:shima.sharifi@tyndall.ie" class="">shima.sharifi@tyndall.ie</a>> wrote:</div>
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<div class="">Dear Wannier90 users,<br class="">
I was reading the recent paper by authors of Wannier90 code: "Wannier90 as a community code: new features and applications". In section 3.4 they talk about the parallelisation scheme for the calculation of MLWFs using MPI (Minimisation of the spread and so
on).<br class="">
For the calculation that I am doing using this code (with the interface from quantum Espresso 6.4.1) , these steps are quite fast. Actually, the most time consuming part is plotting MLWFs over a fine real space grid. I need to calculate MLWFs within large supercells
made of 10*10*10 primitive unit cells. Then, I'm interested in running parallel calculation for this part, or interpolating the band structure or plotting Fermi surfaces.
<br class="">
Then, my question is that if Wannier90 v. 3.0.0 has this ability to be run in parallel in order to calculate these properties,<br class="">
Or at the moment, one is just able to do disentanglement and Wannierisation processes with MPI?<br class="">
<br class="">
Thank you in advance.<br class="">
<br class="">
Regards,<br class="">
Shima<br class="">
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https://lists.quantum-espresso.org/mailman/listinfo/wannier<br class="">
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