[Pw_forum] Error in "from c_bands :"

Paolo Giannozzi 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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