Thanks في السبت، 28 فيفري 2026، 16:24 Rubel, Oleg <[email protected]> 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 <[email protected]> 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. > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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