[Wien] 2 problems with w2web

[pieper]

save_lapw: Yes, I was afraid that would be the answer since the 
save_lapw problem only appeared after I updated my Linux. It seems 
something went sideways there. I will try to find out and be back when 
something surfaces.

HFFnnn: Probably not worth to invest much time. A warning and switching 
to MMI's would be ok with me. Or, if you are interested, I can mail the 
few python lines I use to read plot arrays for gnuplot from case.scf 
files. Perl certainely can do something very similar.

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


Am 16.09.2017 13:28, schrieb 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
>> 
>> 
>>