if you know the Wyckoff position you can estimate it. On Dec 25, 2017 1:56 PM, "Madhurya Chandel" <[email protected]> wrote:
> 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 <+91%2075075%2046773>* >> >> _______________________________________________ >> 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 <+91%2075075%2046773>* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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