[Pw_forum] question about the convergence of eigenvalues

[Gabriele Sclauzero]

Hello,

   well, in my opinion it depends on what you have to do with those eigenvalues. If you include many empty bands, then probably the eigenvalues that did not converge will be at  very high energies and you should not care about them if you just want to plot the DOS, for instance.


HTH

GS


Il giorno 28/mag/2011, alle ore 18.42, Lun Yue ha scritto:

> Hello, dear pwscf users:
> 
> I have a question about the convergence of eigenvalues.
> 
> In section 11.1.0.24 of the user guide, it is mentioned that a warning of N eigenvectors not converged may signal serious trouble if it's presented in the last steps of self-consistency. (http://www.quantum-espresso.org/user_guide/node52.html#SECTION0001210240000000000000)
> 
> But how about the non-scf calculations?
> 
> In the bands and nscf calculations I got warning messanges as following:
> 
> 
> 
> **example in band calculation (calculation = 'bands'):
> 
> Computing kpt #:    28
> c_bands:  1 eigenvalues not converged
> 
> 
> **example in nscf calculation (calculation = 'nscf'):
> 
> Computing kpt #:   144
> c_bands:  2 eigenvalues not converged
> 
> 
> 
> Are they acceptable?
> 
> 
> Thank you and best regards,
> 
> Lun Yue
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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