[Pw_forum] error

[Jaita Paul]

Hi Eyvaz,

Thanks for your prompt reply.I did the same things and now my code is
running.

Thanks once more,
Jaita.



> 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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