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 < duerrschna...@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 > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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