[Wien] Convergence problem within the method GGA+U

[Fecher, Gerhard]

I think you got that completely wrong
the criterion means that the scf cycle stops when the values are better than those given in ec and /or cc
it can never stop precisely at the number you give

However, you never told which values you gave and which ones were reached, so what ?

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 Abderrahmane Reggad [jazairdz at gmail.com]
Gesendet: Donnerstag, 22. Dezember 2016 21:08
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Convergence problem within the method GGA+U

Hello again

When you choose a convergence criterion for energy equal to 0.00001 , do you think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 0.000059 and another time stops when dE= 0.000023 and so on.

I didn't see such a situation in the previous versions

Best regards


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