[Pw_forum] Warnings

Paolo Giannozzi giannozz at nest.sns.it
Thu Feb 3 09:29:09 CET 2005

On Thursday 03 February 2005 05:22, Subhradip Ghosh wrote:

> I always got warnings '1 eigenvector did not converge' at the 
> last iteration [...]. To my understanding, under such circumstances,
> one should not trust the X phonon results. 

not necessarily: default convergence thresholds are quite strict.
Moreover in a metal you should always have some empty bands. 
The highest bands may be unreliable, but they do not contribute 
to the energy or to vibrational frequencies


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

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