[Pw_forum] Berry phase routine status?

Paolo Giannozzi giannozz at nest.sns.it
Tue Dec 14 17:04:49 CET 2004

On Tuesday 14 December 2004 15:41, Serge Nakhmanson wrote:

> Does Berry phase calculation routine in espresso 2.1 work in parallel mode?

not with k-point parallelization and only for "gdir" along axis 3
(typically z)

> When I do an MPI run with a scf + ( nscf + BP ) calculations I get the scf
> and nscf parts only, after which the code just stops with no obvious error
> messages.

that's strange: it should stop with an obvious error message

> Is it possible to do the scf run in parallel and then nscf + BP in serial

yes it is


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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