[Pw_forum] efermit error

[Paolo Giannozzi]

On Wednesday 09 February 2005 16:19, Ben Hope wrote:

>      from efermit : error #         1
>      unexpected error

and also something like 

"Only input k-points are used (inequivalent points not generated)"

at the beginning of the run? it is a bug. For the time being, change
in routine PW/setup.f90 the line

  ltest = ( nks /= input_nks ) .AND. & 
          ( .NOT. lscf ) .AND. ( .NOT. ( lphonon .OR. lraman ) ) 

into 

  ltest = ( nks /= input_nks ) .AND. ( .NOT. ( ltetra ) .AND. &
          ( .NOT. lscf ) .AND. ( .NOT. ( lphonon .OR. lraman ) ) 

Gaussian smearing with an automatic k-point grid may have the
same problem, by the way

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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