[Wien] Problem with spaghetti (bz_lin.f)

[Fecher, Gerhard]

I experienced a problem with the plot of the band structure in version 17:
Additional (needless) vertical lines appear in the plots for hexagonal (and maybe similar in other) band structures between the M and K points

A comparison to the older version of bz_lin.f reveals that the tolerance was changed from 10^-5 to 10^-7.
The needless lines do not appear when setting it back to (line 14):
      data toler  /1.d-05/

I do not know whether or not this effects some other band structure plots (cubic seems to be fine) with the k-path created by Xcrysden (as the behaviour of W2WEB is changed), I also did not check for 1.d-06.

P.S.: It would be nice if one could read in other predefined files for the band path when using w2web
(say one may wish to plot M-Gamma-K for a hexagonal structure from a file case.klist_MGK or MGK.klist_band for several different cases
similar to the old version when using Xcrysden, with a small extension to select which file to use) 
unfortunately I do not know much about pearl to suggest an easy solution.



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von pieper [pieper at ifp.tuwien.ac.at]
Gesendet: Sonntag, 17. September 2017 12:47
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] 2 problems with w2web

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
>>
>>
>>
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