[Pw_forum] Warnings

[Paolo Giannozzi]

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

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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