[Pw_forum] error

[Eyvaz Isaev]

Hi Jaita, 

Very likely, the first error means that you are not
specified 

occupations="smearing"

and then included "degauss=xx". I.e. you are trying to
study insulator-like system with a band gap, and at
the same time you specify gaussian broadening which
are not compatible keyworks.

The second error comes from wrong syntaxes for
Atomic_positions. Please send a scetch of your input
file.

Best regards,
Eyvaz.  


> while running the code it was giving the following
> errors.I am using it
> for the first time.
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from  iosys  : error #        -1
>       fixed occupations, gauss. broadening ignored
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from  read_cards  : error #         1
>       wrong index in ATOMIC_POSITIONS
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
> it would be of great help if you can suggest a
> solution!
> thanking you,
> Jaita.
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> 



		
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