[Wien] Wien2k v 17.1 bandstructure calculation

[Dürrschnabel, Michael]

Thanks! I was not aware of the post before. Maybe I was searching the mailing list using the wrong keywords.

________________________________
Von: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> im Auftrag von karima Physique <physique.karima at gmail.com>
Gesendet: Samstag, 22. Juli 2017 13:59:09
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Wien2k v 17.1 bandstructure calculation

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<mailto: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<http://band.pl>). If you replace "band.pl<http://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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