[Wien] where is the Number of iterations (:ITE) stored

[Fecher, Gerhard]

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Freitag, 20. September 2019 08:39
An: wien at 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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