[Pw_forum] A problem with pwcond.x

[Gabriele Sclauzero]

On 09/08/2010 08:45 AM, mohsen modaresi wrote:
> Dear Gabriele,
> Thanks for your answer. We neglect d and f orbitals. But we faced with 
> this error:
>
> "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from check_stop_now : error #         1
>      check_stop not initialized
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This is strange, it should not happen. Which version of QE are you 
using? If it is lower than 4.2.2 please upgrade your QE distribution and 
retry. If the problem persists, please send me the input files (scf+pwcond).

If you don't want to upgrade (which, however, I strongly suggest to do 
in any case), check if tran_save is initialized to FALSE in the ELSE 
statement here below:

   IF (ikind.NE.0 .AND. tran_prefix.NE.' ') THEN
      !
      tran_save = .TRUE.

    ...

   ELSE
      !
      tran_save = .FALSE.
      IF (recover)  call errore('do_cond',&
         'you must specify tran_prefix in order to restart',1)
   ENDIF


If not, add that line to the code and recompile.


HTH

GS


> Thanks again for your help.
>
> Mohsen Modarresi
>
>
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>    


-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

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