[Wien] IDKP value in main.f

[Niedermayr, Arthur]

Hello wien2k users,


I'm having an issue with the program x kgen. (I need this calculation for a plot of the FS in Xcrysden)
I have a system with only one symmetry operation (without inversion).

I wanted to set the number of k-points = 85184 (with the option: shift of k-mesh not allowed), but i get the following output:

IDKP in main.f too small.

Set it to expected # of k-points in IBZ (gt. 20001)

STOP reduz.f: IDKP in main.f too small

So the program isn't calculating with # of k-points = 85184...

I found the main.f file in the directory SRC_kgen.

My question is:
Can I set in this file the IDKP value = 200000? If so, are there some bad side effects? Is there a reason, why the IDKP value is set to 20000 by default?


Os: Ubuntu 16.04, wien2k 14.2, xcrysden 1.5.60 (latest version)


Best regards
Arthur Niedermayr
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161116/c0000128/attachment.html>