[Wien] ****** in case.klist_band from XCrySDen

[عبدالرزاق خيرالدين]

Thanks

في السبت، 28 فيفري 2026، 16:24 Rubel, Oleg <rubelo at mcmaster.ca> كتب:

> This happens when an integer does not fit into the write format. It can
> occur for some irrational numbers that are represented as a division of two
> integers, which is the WIEN2k way of writing the k-list.
>
> My workaround for this problem is to use this Matlab or Octave utility:
> https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/utils/fold.m
>
> You need to provide “kpath”, which can be taken from XCrySDen output
> files. I forgot the exact file name, but XCrySDen stores another file, not
> “klist_band”, that contains all details of your k-path. I think you need
> the section of this output file that gives the coordinates of the selected
> points in the _primitive_ BZ.
>
> Then “npath” gives the number of intermediate points for each segment, one
> number per segment. Usually, these numbers are set proportional to the
> length of each segment in reciprocal space. Set “Dp2s” to the 3x3 identity
> matrix. Do not change “toldk”. Later in the code, you will see a section
> called “% clean up”. Remove it. After you run the code, it will create
> “case.klist_band”. The algorithm is designed such that it always finds a
> set of integers that fits into the format.
>
> I hope it will help,
> Oleg
>
> On Feb 28, 2026, at 00:06, عبدالرزاق خيرالدين <aalarrkh at gmail.com> wrote:
>
> 
>   *Caution:* External email.
> Hi, When I use xcrysden to create a path for the bandstructure, and upon
> reaching the steps to transfer select kpoints to WIEN2k in the supporting
> information file, the coordinates become ******, so the code couldn't
> continue (For Monoclinic primitive cell) but when I select conventional, I
> don't encounter the problem.
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