I encountered two minor problems with w2web of Wien2k 17.1 (I am no good around perl so my analysis is probably poor or simply wrong):

1) The default call of the save_lapw script from the 'Utils' menue lists (and saves) only "qtl*, elnes, innes, inq, inb, broadspec, klist and kgen files saved under ./Co-hcp-test".


This probably is the second last of the alternative options one can check in w2web's 'save_lapw' menue. I was unable to call the default behaviour since there is no box to check for this.

I guess this is w2web working on a wrong default, the save_lapw command from terminal works as advertised.

I noticed this only when I updated my Linux (now OpenSuSe Leap 42.2) and simultaneously Wien2k (now Wien2k 17.1). So the problem might be connected with my new perl version (perl 5, version 18, subversion 2 (v5.18.2)).



2) The plot feature of w2web's scf analysis script crashes when structural relaxation is active and HFFnnn's are selected for the plot.

Probable reason (I ran into this when writing a python script for analysis)): It appears that in scf cycles with structural relaxation active the HFFnnn labels are printed (perhaps HFF's are only calculated?) to case.scf only during the finalizing iterations. This makes the number of iterations larger than the number of HFFnnn values. Maybe the module filling in the plot arrays is confused by this.

Best regards,

Martin Pieper



--
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564

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