Dear Prof. Peter Blaha,
I am deeply grateful for your assistance. I have finally understood the
'klist' by examining the 'klist_band' generated by xcrysden. It turns out that
the coordinates within the 'klist' are referenced to the conventional
reciprocal basis rather than the primitive reciprocal basis.
best regards
------------------ Original ------------------
From:
"A Mailing list for WIEN2k users"
<peter.bl...@tuwien.ac.at>;
Date: Fri, Mar 22, 2024 08:06 PM
To: "wien"<wien@zeus.theochem.tuwien.ac.at>;
Subject: Re: [Wien] Inconsistency in kgen
> However, when I look at the klist file with my understanding, I still
> find myself confused. You mentioned that "this vector points 'outside'
> the conventional 'cube,'" and I fully understand this statement. I
> understand that Cartesian coordinates may extend beyond the 0..1 range.
> However, what I am referring to are internal coordinates. In my
> understanding, the point "64 6 6 6 4 1.0" lies outside the 0..1 range of
> internal coordinates, which means it is outside the reciprocal unit
> cell. Therefore, in my understanding, this point needs to be mapped into
> the reciprocal unit cell.
The klist file gives the k-point in cartesian fractional coordinates in
the reciprocal lattice, not in internal coordinates .
>
> However, after it is mapped into the reciprocal unit cell, I believe it
> is equivalent to the point "22 2 2 2 4 1.0."
No ! In cartesian coordinates the BZ does NOT go from 0 to 1 !!!
As I wrote before, the transformation is done via multiplication of the
vector with one of the bravais matrices listed in outputkgen.
Yet, for an FBZ klist, I
> believe there shouldn't be two equivalent k points, and indeed, in
> output1, the eigenvalues of these two points are different.
>
> So, I have been requesting if you could provide the internal coordinates
> for these two points, as well as the transformation formula. I believe
> only by doing so can my confusion be resolved.
>
> Thank you again for your assistance.
>
> Best regards
>
>
> ------------------ Original ------------------
> From: "A Mailing list for WIEN2k users" <peter.bl...@tuwien.ac.at>;
> Date: Fri, Mar 22, 2024 04:36 PM
> To: "wien"<wien@zeus.theochem.tuwien.ac.at>;
> Subject: Re: [Wien] Inconsistency in kgen
>
> In outputkgen the direct and reciprocal bravais matrices are printed.
> They can be used to multiply the corresponding vectors (coordinates) and
> transfer them.
> For instance for B (body-centered) lattices the Bravaismatrix is:
> (-1 1 1
> 1 -1 1
> 1 1 -1 ) times the lattice constants a,b,c.
>
> So the first primitive lattice vector (0,0,1) looks in kartesian
> coordinates as (-1,1,1) (always times a,b,c). Thus you can immediately
> "see", that this vector points "outside" the conventional "cube".
>
> In essence, this is the reason why some coordinates in carthesian
> coordinates are outside the "cube" (outside (0 ... 1))
>
> I guess, this is enough "geometry" and introduction ....
>
> Am 22.03.2024 um 09:14 schrieb balabi via Wien:
> > Dear Prof. Peter Blaha,
> >
> > I hope this message finds you well.
> >
> > I wanted to express my gratitude for your prompt reply. I truly
> > appreciate the time and effort you have taken to assist me with
my query.
> >
> > However, I apologize for any misunderstanding. While I do have
a grasp
> > of the concepts surrounding internal and Cartesian coordinates
as
> > mentioned in your previous email, the mention of the "common
> > denominator" is new to me.
> >
> > Would it be possible for you to provide me with the formula for
> > transitioning from casename.klist to the internal coordinates
within the
> > first reciprocal unit cell, as I had mentioned in my previous
> > correspondence? This information would greatly aid in
clarifying my
> > understanding, particularly in relation to the following k
points:
> > 22 2 2
2 4 1.0
> > and
> > 64 6 6
6 4 1.0
> > Knowing their corresponding internal coordinates would be
immensely
> > helpful in resolving any confusion I may have.
> >
> > Once again, I sincerely appreciate your assistance with this
matter.
> >
> > Thank you very much for your time and consideration.
> >
>
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
