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
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