[Pw_forum] question about the convergence of eigenvalues

Lun Yue lyue at gmx.net
Sat May 28 18:42:45 CEST 2011

Hello, dear pwscf users:

I have a question about the convergence of eigenvalues.

In section 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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