[Pw_forum] Scf calculation help

[bramha pandey]

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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