[Wien] save_lapw and optimize script

Fecher, Gerhard fecher at uni-mainz.de
Mon Dec 15 12:32:25 CET 2014


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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