[xcrysden] atomic position

[Tone Kokalj]

Dear Pooja Vyas

Nobody can help you, unless you provide the input file.

Best regards, Tone

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Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
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On Wed, 2020-01-08 at 11:05 +0530, Pooja Vyas wrote:
> I opened an input file which has two atomic positions(Ca 0.0 0.0 0.0,
> O 0.5 0.5 0.5) in X-crysden. Then it showed me a structure with 27
> atoms whose co-ordinates (read by atoms info) are as follows:
> Ca 0.5 0.5 0.0
> Ca 0.0 0.0 0.0
> Ca 0.5 0.0 0.5
> Ca 0.0 0.5 0.5
> O  0.0 0.0 0.5
> O  0.5 0.5 0.5
> O  0.0 0.5 0.0
> O  0.5 0.0 0.0
> Ca 0.5 0.5 1.0
> Ca 0.0 0.0 1.0
> O  0.0 0.5 1.0
> O  0.5 0.0 1.0
> Ca 0.0 1.0 0.0
> Ca 0.5 1.0 0.5
> O  0.0 1.0 0.5
> O  0.5 1.0 0.0
> Ca 0.0 1.0 1.0
> O  0.5 1.0 1.0
> Ca 1.0 0.0 0.0
> Ca 1.0 0.5 0.5
> O  1.0 0.0 0.5
> O  1.0 0.5 0.0
> Ca 1.0 0.0 1.0
> O  1.0 0.5 1.0
> Ca 1.0 1.0 0.0
> O  1.0 1.0 0.5
> Ca 1.0 1.0 1.0
> I want to calculate the energy due to vacancy in quantum-espresso.
> So, don't I have to include all this atomic positions and then remove
> one atom, while calculating energy due to vacancy?
> If I include all the positions and calculate energy, it shows me the
> following error,
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
>      task #        17
>      from check_atoms : error #         1
>      atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in
> crystal axis
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
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