Re: [Spglib-users] Irreducible k points from custom k mesh

[cheng s. <sha...@gm...>]

Dear Prof. Togo,

Got it! Thanks for sharing the book.

Best,
Cheng

On Mon, Jun 21, 2021 at 10:23 AM Atsushi Togo <atz...@gm...> wrote:

> Hi,
>
> Your questions are not about spglib. I can probably answer them, but
> I'm afraid that my answers will invite more questions. Then coding it
> by myself for you will be much easier for me than answering. I want to
> save my time.
> You can also find the information not from me, but from your
> supervisors or colleagues. In case that you can unfortunately not find
> people around you, I can recommend reading this book,
>
> https://www.cambridge.org/core/books/symmetry-and-condensed-matter-physics/218B3D7B149076E63A618D4584E3379B
> .
>
> Togo
>
> On Mon, Jun 21, 2021 at 1:59 AM cheng shao <sha...@gm...> wrote:
> >
> > Dear Prof. Togo,
> >
> > Thanks for your reply. I was thinking about using the rotation symmetry
> operator to find the irreducible k points from the k point list.
> >
> > For example, I want to apply the symmetry operator to find all the
> duplicates of the current k_point and check if any of them is in the
> irreducible k point list.
> >
> > However, I am a bit confused about how the rotation symmetry operator
> should be used.
> >
> > In the get_symmetry section, it says
> > new_vector[3x1] = rotation[3x3] * vector[3x1] + translation[3x1]
> >
> > While in the definitions and conventions section, there is an equation:
> > (𝐚̃ ,𝐛̃ ,𝐜̃ )=(𝐚,𝐛,𝐜)𝑊
> >
> > Should I use the rotation * k_point, or using k_point * rotation?
> > Do I need to apply some modifications like inversion and transpose to
> the rotation matrix before applying it to the k points?
> >
> > Sorry for bothering you again, and I am appreciated if you could help me
> out here.
> >
> > Best,
> > Cheng
> >
> >
> >
> > On Sun, Jun 20, 2021 at 5:42 PM Atsushi Togo <atz...@gm...> wrote:
> >>
> >> Hi,
> >>
> >> No. It's not possible.
> >> But it is trivial to implement.
> >>
> >> Togo
> >>
> >> On Sun, Jun 20, 2021 at 4:13 PM cheng shao <sha...@gm...>
> wrote:
> >> >
> >> > Dear Prof. Togo,
> >> >
> >> > I am a new user of the spglib, and thanks for your efforts in
> developing and maintain it.
> >> >
> >> > I have a quick question: is it possible to find the irreducible k
> points from the custom-defined k mesh?
> >> >
> >> > Say I have a uniform k mesh points (in a different order as the
> auto-generated one from spglib),
> >> > Is it possible to identify the irreducible k points and the weight
> factor from it.
> >> >
> >> > In the example, there is a function `grid =
> get_ir_reciprocal_mesh(mesh, cell, is_shift=[0, 0, 0])`,
> >> > can we replace the integer number mesh to a vector of k points?
> >> >
> >> > Best,
> >> > Cheng
> >> > ----
> >> > Dr. Cheng Shao
> >> > Post-Doctoral Researcher
> >> > Dept. of Mechanical Engineering
> >> > The University of Tokyo
> >> >
> >> >
> >> >
> >> > _______________________________________________
> >> > Spglib-users mailing list
> >> > Spg...@li...
> >> > https://lists.sourceforge.net/lists/listinfo/spglib-users
> >>
> >>
> >>
> >> --
> >> Atsushi Togo
> >>
> >>
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>
>
> --
> Atsushi Togo
>
>
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