[Pw_forum] Relaxation Simulation

[swapnil chandratre]

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.

-- 
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110516/a65d499a/attachment.htm