[Pw_forum] Error in "from c_bands :"
giannozz at nest.sns.it
Sat Jan 31 17:57:28 CET 2004
On Friday 30 January 2004 22:29, Carlo Sbraccia wrote:
> this error is produced by an experimental check performed on the
> iterative diagonalization at the first scf iteration: it seems not to be
> yet well tuned!
I don't think this is the problem: if half or one/third of the eigenvalues
are not converged after the first diagonalization, as in those examples,
something very wrong is going on and the program should stop.
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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