[Pw_forum] Scf calculation help

[Giovani Faccin]

Bramha,

When asking on the forum, please always send your complete input file.
Makes it easier to find what's wrong.

My guess is that you wanted the coordinates in crystal units instead of
alat units.You can fix it by using

ATOMIC_POSITIONS crystal

in the input file. Check if it works.

Regards

Giovani Faccin
UFMS / Brazil


2012/2/16 bramha pandey <pandey.bramha at gmail.com>

>
>
> On Wed, Feb 15, 2012 at 10:08 PM, Tribhuwan Pandey <
> tribhuwan.physics at gmail.com> wrote:
>
>> Hi all ,
>>
>>           I am doing scf calculation for silicon on 2*2*2 supercell,but
>> pw.x code showing me following error
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      task #         0
>>      from check_atoms : error #         1
>>      atoms #   1 and #   4 overlap!
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> Am generating supercell in crystal maker.
>
>     Plz Can i know how you are make it by crystal maker?
>
>> I have tried different combination of supercell but each time i am
>> getting the same error.
>> for the error quoted above my atomic position are as follows
>>
>> ATOMIC_POSITIONS
>> Si     0.000000     0.000000     0.000000
>> Si     0.500000     0.000000     0.000000
>> Si     0.000000     0.500000     0.000000
>> Si     0.500000     0.500000     0.000000
>> Si     0.000000     0.000000     0.500000
>> Si     0.500000     0.000000     0.500000
>> Si     0.000000     0.500000     0.500000
>> Si     0.500000     0.500000     0.500000
>> Si     0.125000     0.125000     0.125000
>> Si     0.625000     0.125000     0.125000
>> Si     0.125000     0.625000     0.125000
>> Si     0.625000     0.625000     0.125000
>> Si     0.125000     0.125000     0.625000
>> Si     0.625000     0.125000     0.625000
>> Si     0.125000     0.625000     0.625000
>> Si     0.625000     0.625000     0.625000
>> K_POINTS {automatic}
>> 4 4 4 0 0 0
>>
>>
>> I am  newbie to quantum espresso .i have no idea how to fix it .
>>
> You can try it with ibrav=0, by the same atomic coordinates.
>
>> Can any one help me in this regard.
>>
>> thanking you
>>
>>
>> Warm Regards
>> Tribhuwan pandey
>>
>> IISc Bangalore
>>
>>  *
>>
>> *
>>
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>>
>>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> GLA University, Mathura.
> INDIA.
>
>
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