addendum:
It appears only for
-o -f
but not for
-f -o
reason is that save_lapw uses aleways "set new" together with -f (and also -s,
-d)
new is already set before the commandline switches are analysed,
is there a reason that those switches need new but cannot run with old ?
easiest workarround is to remove the "set new" for "case -[F|f] ", etc..
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-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Fecher, Gerhard
[fec...@uni-mainz.de]
Gesendet: Montag, 15. Dezember 2014 12:32
An: A Mailing list for WIEN2k users
Betreff: [Wien] save_lapw and optimize script
To whom it concerns,
I was just doing a volume optimization
when I use the -o switch only the clm, scf, and struct files are saved
but
when I use the -o and -f switches, all input files are also saved (behaves
like the new version) is this wanted ?
I guess not, because in volume or other optimizations all those saved files
are the same
For me it seems more practical when the template would suggest save_lapw -o -f
${i} instead of save_lapw -f ${i}_default
otherwise one needs to change all names of the cases in the loop
from case_vol___0.0 to case_vol___0.0_default, etc.
if one likes to continue with different parameters and the preconverged clm's
(-o is just to prevent that too many identical files are produced that are not
needed)
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
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