Thanks,
sed -i '1s/[0-9]\+ */ 0/g' case.clmsum
should do the job, when used correctly in optimize.job, or by hand
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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha
[pbl...@theochem.tuwien.ac.at]
Gesendet: Freitag, 20. September 2019 08:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] where is the Number of iterations (:ITE) stored
It is in the clmsum file. Just reset it there to zero.
Am 20.09.2019 um 08:13 schrieb Fecher, Gerhard:
> Dear Peter or someone else who has a solution,
> where can I find the number of iterations that is printed in the case.scf,
> for example
> :ITE983:983. ITERATION
>
> it seems this number is somewhere stored from previous scf cycles and then
> used when a calculation is retarted or continued (probably with other
> parameters)
> in some cases this is helpful, in others, e.g.: optimization, it is rather
> confusing
>
> I like to reset it during optimize, otherwise it will add the numbers up at
> each new volume (structure) and reaches after a while "unreal" numbers as in
> the example above.
> That is, I like to start always with iteration 1 for each new volume
> (structure) such that I can see directly how many scf cycles it took for each.
>
> 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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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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