[Pw_forum] Relaxation Simulation

[Stefano de Gironcoli]

check your structure.
stefano

On 05/16/2011 11:17 AM, swapnil chandratre wrote:
> Hi,
>
> I am trying to relax graphene ribbon, the set up runs for long time and I
> notice
>
>   Self-consistent Calculation
>
>       iteration #  1     ecut=    60.00 Ry     beta=0.30
>       Davidson diagonalization with overlap
>       c_bands:  1 eigenvalues not converged
>       c_bands:  1 eigenvalues not converged
>       c_bands:  1 eigenvalues not converged
>       c_bands:  1 eigenvalues not converged
>       ethr =  1.00E-06,  avg # of iterations = 18.8
>
> I think there is error somewhere due to which takes time for it to converge,
> could anyone suggest what parameters would affect this.
>
>
>
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