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

[Peter Blaha]

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
> ________________________________________
> _______________________________________________
> Wien mailing list
> Wien at 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
> 

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