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

[Paolo Giannozzi]

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> 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). We
> added new routines separately from the original uniform grid generation
> procedures (algorithms: https://arxiv.org/abs/1907.13610), 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
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