[Wien] Wien2k v 17.1 bandstructure calculation

[karima Physique]

In this message you find the correction of this error:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html

2017-07-22 13:18 GMT+02:00 Dürrschnabel, Michael <
duerrschnabel at geo.tu-darmstadt.de>:

> Dear Wien2k users,
>
>
> I am running Wien2k version 17.1 on a Dual Core Workstation machine with
> operating system Linux Mint v 18.1, latest Intel fortran compiler and MKL
> libraries. The following error seems to be new in version 17 of the
> Wien2k code.
>
>
> After compiling the source code (no error), I started a first test
> k-parallel calculation (GaAs.struct from the examples). The SCF cycle was
> finished yielding no problem. However, when trying to calculate the
> bandstructure via w2web the following problem occurred:
>
> After having created the k-list I pressed the button "x lapw1 -band -p"
> and got and "end-of-file error". The lapw1 Fortran code and the
> respective *.def files were ok in my point-of-view. Therefore, I decided to
> run the command "x lapw1 -band -p" via console manually and I got no error.
> Thus, I believe that there is a bug somewhere in the perl code of Wien v 17
> (file: SRC_w2web/htdocs/exec/band.pl). If you replace "band.pl" in
> version 17 by that from version 16 everything in the bandstructure
> calculation via w2web runs again fine. If you need further information to
> reproduce the error please let me know.
>
>
> Best regards,
>
>
> Dr. Michael Duerrschnabel
>
>
>
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