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" <[email protected]> > 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* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- *Madhurya Chandel* *Research Scholar * *Department of Chemistry * *BITS PILANI, GOA campus* *+91-7507546773*
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