[Pw_forum] Warnings

Subhradip Ghosh subhra at iitg.ernet.in
Fri Feb 4 03:52:52 CET 2005

On Thu, 3 Feb 2005, Paolo Giannozzi wrote:

> 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

 Thanks. While running the nscf calculations I get the same warning a
couple of times. Presumably, two eigenvectors have problem with
convergence. Should I ignore it as well?


			Dr. Subhradip Ghosh
			Assistant Professor
			Department of Physics
		Indian Institute of Technology, Guwahati
			North Guwahati, Assam-781039
			E-mail: subhra at iitg.ernet.in
			Phone: +91 361 2582717(O)
                               +91 361 2584717(R)

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