[xcrysden] Error when rendering the fermi surface

[lung Fermin]

Thanks Dr. Kroeker. I think you are right. I have more than 700 bands.

I am using the semishared distribution of Xcrysden. Are there any ways to
increase the band number parameter in this distribution? The cluster that I
am using do not have some of the required libraries and I am afraid that
the source code could not be compiled.




2015-09-17 15:09 GMT+08:00 Martin Kroeker <
martin at ruby.chemie.uni-freiburg.de>:

> Depending on the size of the system you are studying, you may have to
> increase some array limits in the wn_readbakgen program (that appears to
> be the program that is crashing, if I followed this thread correctly).
> If you check the source distribution, in xcrysden-1.5.60/F/wn_readbakgen.f
> you will find the following at the top of the file:
>      PARAMETER (
>      $     MAX_NKPT    = 500000,
>      $     MAX_IRNKPT  = 7000,
>      $     MAX_NBANDS  = 700,
>      $     MINE        = 1,
>      $     MAXE        = 2)
>
> which are later used to define array sizes. Possibly the number of bands
> in your case exceeds 700, or there are more than 7000 kpoints in the
> irreducible wedge ? Increase the relevant numbers and run "make" in
> this subdirectory (after copying the appropriate Make.sys.* to Make.sys
> in the toplevel directory as decribed in the README file there).
> Then copy the new wn_readbakgen over the original one and retry.
>
>
> --
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Caroline Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
>
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