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