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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