[Pw_forum] Does number of atoms change after optimization

[Madhurya Chandel]

Thank you so much for your reply.

In input script you have given conventional unit cell, and all calculation
>  in pwscf are done via primitive unit cell.
>
How i can get to know that calculation are done via primitive unit cell?
What are the points in input file that can change unit cell from
conventional to primitive?
Can you please explain little bit more?


> So in output script it is primitive unit cell. No need to worry, just take
> optimised coordinate from out put...
>
> Thank you.


> On 25-Dec-2017 6:05 PM, "Madhurya Chandel" <madhurya.svnit at gmail.com>
> wrote:
>
> Dear QE users
>
> I have a small doubt that after optimization (relax) does the number of
> atoms change?
> Because in my case its happening.
>
> For the reference, I am attaching the input and output images of the unit
> cell.
>
> Please have a look.
>
>
>
> With regards
>
> *Madhurya Chandel*
>
> *Research Scholar *
>
> *Department of Chemistry *
>
> *BITS PILANI, GOA campus*
>
> *+91-7507546773*
>
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>
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-- 

*Madhurya Chandel*

*Research Scholar *

*Department of Chemistry *

*BITS PILANI, GOA campus*

*+91-7507546773*
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