[Wien] 2 problems with w2web

[Peter Blaha]

No, in my test the default save_lapw from "Utils" saves everything (do 
not click on any option)

Yes, :HFFxxx is not printed during MSR1a (minimization) mode, but only 
once the script has changed back to MSR1.
This is a bit difficult to fix ....

> 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
> 
> 
> 

-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------