[Wien] IDKP value in main.f

[Peter Blaha]

There is no problem in making this variable larger.

Just increase it, recompile (cp kgen ..) and rerun.

However, it probably will trigger another stop of some other variable. 
But you can also increase this number and recompile. Loop this until it 
runs without error. There are no side effects, except that at some point 
the RAM of you computer may not be sufficient.

PS: Kgen is a very old program and has not been converted to f90 and 
dynamical allocation).

On 11/16/2016 09:07 PM, "Niedermayr, Arthur" wrote:
> 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
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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