[Pw_forum] Convergence threshold

[Carlo Sbraccia]

Dear Sergey,

do the dots mean that the code performs other iterations after the message 
"End of self-consistent calculation" ??? Can you post the complete output 
file and the details of your input ?

carlo

On Wed, 6 Apr 2005, Sergey Lisenkov wrote:

> Dear PWscf authors and users,
>
> I am wondering about one thing. I put the next criteria in my input file:
>
> conv_thr =  1.0d-8
>
> Sometimes the code finish the scf loop after reaching of this criteria, but sometimes it goes next:
>
> total cpu time spent up to now is   5982.74 secs
>
>     total energy              =  -304.04820402 ryd
>     estimated scf accuracy    <        5.4E-09 ryd
>
>     iteration #  7     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  6.69E-12,  avg # of iterations =  2.3
>
>     total cpu time spent up to now is   6031.30 secs
>
>     End of self-consistent calculation
>
> ....
> !    total energy              =  -304.04820402 ryd
>     estimated scf accuracy    <        5.6E-10 ryd
>
> Is it normal?
>
> Best ,
>   Sergey
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