[Pw_forum] error

[Stefano Baroni]

To those who experience difficulties in setting up the input file for  
their calculations, may suggest that they give a try to the PWgui  
interface? It is far from perfect, but I think it can already help the  
beginners a lot. Your feedback on how to improve its functionalities  
layout etc. would also be much appreciated.

Best wishes to all of you
Stefano B.

On Sep 6, 2004, at 11:49 AM, Jaita Paul wrote:

> 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.
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>>
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>
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---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528  
(fax)

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