[Pw_forum] Error during restart

[Sergey Lisenkov]

Dear PWscf users and authors,

I got an error when restart calculations

     The initial density is read from file     b.rho
     Starting wfc from file

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from efermit : error #         1
     unexpected error
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

I looked at archive and found the similar problem (for version 2.1.2!):

http://www.democritos.it/pipermail/pw_forum/2005-February/002023.html

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

I made the changes of the  file PW/setup.f90 but it did not helps. Any idea?

 Thanks,
   Sergey