[Wien] Convergence problem within the method GGA+U

[Peter Blaha]

This is nonsense.

 From the file on the web, you cannot determine the final convergence.
The numbers you quote are for the last but one iteration, the 
convergence test AFTER the last iteration is not printed.

This is printed only in the case.dayfile (but they are overwritten by 
default), or you check your convergence yourself:

grepline :ENE  '*scf' 3

And: for sure nothing has changed here compared to the previous version.

PS: I would be more concerned where the     unmatched"   comes ??

Am 22.12.2016 um 21:08 schrieb Abderrahmane Reggad:
> 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
>
>
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Adresse: BP 144 AL ATTAF AIN DEFLA
> Tel: +213(0)561861963
> Algerie
>
>
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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