[QE-developers] Routines for creation of a new type k-point grid: Generalized Monkhorst-Pack Grid

[Paolo Giannozzi]

My standard answer to git-related questions is invariably "I don't know
(and don't want to know)"

Paolo

On Sun, Aug 9, 2020 at 7:56 AM Phil Wang <ywang393 at jhu.edu> wrote:

> Dear Prof. Giannozzi,
>
> Sorry about the late reply! I was put together some slides for a
> conference and got trapped there.
>
> I rebased my fork branch to the latest develop branch and this might have
> caused gitlab to fail in identifying commits. I’m trying to figure out a
> way. Should I start a new pull request?
>
> Best,
> Phil
>
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Sent: Tuesday, August 4, 2020 7:36 AM
> To: General discussion list for Quantum ESPRESSO developers <
> developers at lists.quantum-espresso.org>; Phil Wang <ywang393 at jhu.edu>
> Subject: Re: [QE-developers] Routines for creation of a new type k-point
> grid: Generalized Monkhorst-Pack Grid
>
>
>       External Email - Use Caution
>
>
>
>
> Hi
>
> the xml file has a card containing all the info needed to re-generate the
> k-point grid, so it shouldn't be a big problem to extend it. For some
> obscure reason gitlab does not show the diffs for the merge request you
> mention: what are the three new flags?
>
> Paolo
>
> On Mon, Aug 3, 2020 at 7:09 PM Phil Wang <ywang393 at jhu.edu<mailto:
> ywang393 at jhu.edu>> wrote:
> Dear QE Developers,
>
> We are implementing a new type of k-point grid in QE, and called it
> Generalized Monkhorst-Pack K-Point Grid (GMP grids) (theory:
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.155109<
> https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fjournals.aps.org%2Fprb%2Fabstract%2F10.1103%2FPhysRevB.93.155109&data=02%7C01%7Cywang393%40jhu.edu%7C1879ad379fa243aa023208d8386aa3a0%7C9fa4f438b1e6473b803f86f8aedf0dec%7C0%7C0%7C637321377943155361&sdata=1aaOFghNK%2FblMRAlJ41jF4owHAWCgeUikyDQ8Zk0qXM%3D&reserved=0>).
> We added new routines separately from the original uniform grid generation
> procedures (algorithms: https://arxiv.org/abs/1907.13610<
> https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Farxiv.org%2Fabs%2F1907.13610&data=02%7C01%7Cywang393%40jhu.edu%7C1879ad379fa243aa023208d8386aa3a0%7C9fa4f438b1e6473b803f86f8aedf0dec%7C0%7C0%7C637321377943165352&sdata=1kOyc1MB7n777Gx%2BqJUj2%2B%2Blxz%2FG8yPuDgpY3oTg5sg%3D&reserved=0>),
> to minimize any interference with existing and well-tested routines.
>
> The only changes to the original code are on k-point expansion part of
> setup() and copy_sym(). A detailed explanation of its effect on normal pw.x
> scf calculations can be found in “Merge Request !292”. It basically reduced
> the number of distinct k-points found in a grid by forcing the k-point grid
> to comply with Laue class of crystallographic point group, instead of full
> lattice point group. We found it could reduce the computational time, while
> keeping the accuracy of energy calculation. The conflictions with phonon
> code reminded by Prof. Giannozzi are fixed with new patches.
>
> This email is meant to ask are there any concerns for adding new flags to
> the .xml logging of calculations. There are three new flags for generating
> GMP grids. The proposed change on logging is recording these three new
> flags when GMP is used, instead of “nk1”, “nk2”, “nk3”. I don’t want to
> broke any routines and existing workflows (like AiiDA archiving). If there
> are potential conflictions with such IO change, or better ways for adding
> them, or standard procedures I should flow when implementing these changes,
> I’m all ears and would very much appreciate them!
>
>
> Best Regards,
> Yunzhe (Phil) Wang
> Mueller Research Group
> Department of Materials Science and Engineering
> Johns Hopkins University
>
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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
>


-- 
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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