[Pw_forum] Conergence Delay

[Paolo Giannozzi]

On Sat, 2014-05-17 at 15:35 +0000, Elliot Menkah wrote:

> I have this relax calculation running on 16 cores. 
> Its been running for the past 73 days. 

... and you don't find anything strange in it?!?

> Can anyone please help me understand the interpretation 
> as to when it would converge

nobody can help you. Convergence depends upon many different factors.
Ill-chosen input data or even well-chosen input data for nasty systems
may never converge. Each self-consistency step should converge in no
more than  a few tens of iterations. If it doesn't, it is pointless
to insist.

P.
> . Especially the non-human-readable iteration number.
> 
> iteration #***     ecut=    60.00 Ry     beta=0.20
>       Davidson diagonalization with overlap
>       ethr =  4.68E-11,  avg # of iterations =  3.4
> 
>       negative rho (up, down):  0.229E-04 0.227E-04
> 
>       total cpu time spent up to now is  5498418.9 secs
> 
>       total energy              =   -3906.86845896 Ry
>       Harris-Foulkes estimate   =   -3906.86845896 Ry
>       estimated scf accuracy    <       0.00000077 Ry
> 
> 
> Kind Regards,
> 
> Elliot
> 

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222