[Pw_forum] question about the example2

Paolo Giannozzi giannozz at nest.sns.it
Wed May 25 17:14:32 CEST 2005

On Wednesday 25 May 2005 05:15, Shaorui Sun wrote:

> Why the k-points generated with automatic mode could not get
> the right results, or Is there something wrong in my input files?

there is nothing wrong in your input files, but there must be
something wrong in the procedure you are following. I get 
exactly the same results (at least for X) with automatic k-points
and with the list of k-points, provided they are the same (the 10 
k-points you listed are the "4 4 4 1 1 1" grid). Always re-run
self-consistency first, then the non scf calculation, then the phonon


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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