[Pw_forum] Questions on mg bulk calculation!

Paolo Giannozzi giannozz at nest.sns.it
Mon Aug 16 15:56:37 CEST 2004

On Sunday 15 August 2004 04:46, Adrain Zhou wrote:

> 2. Convergence problem of eigenvectors. The energy seems okay!
>   iteration #  6     ecut=    40.00 ryd     beta=0.50
>      Davidson diagonalization (with overlap)
>    WARNING:     1 eigenvalues not converged
>  warning :   1 eigenvectors not converged after   1 attemps

one eigenvector not converged usually is not a problem,
especially if self-consistency converges well: most likely 
it is an empty eigenvector


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

More information about the users mailing list