[Pw_forum] nscf error

Paolo Giannozzi giannozz at nest.sns.it
Mon Nov 8 17:08:10 CET 2004

On Monday 08 November 2004 14:55, Aritz Leonardo wrote:

> The problem is machine-specific, because I run the same script
> in a parallel cluster of Linux PC-s and every thing goes OK.

the former statement does not derive from the latter, unfortunately,
but it is anyway an interesting piece of information. Is the error
arising in serial or parallel or both cases ?

> I am almost sure that the problems appear whenever the number 
> ok k-points is bigger than 9999.

compile with debug and bound check on; run once with 9999 k-points,
and then with > 9999. Presently there is a limit of 40000 to the number 
of k-points, and there are checks that this limit is never reached, but 
who knows. 

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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