[Pw_forum] Does number of atoms change after optimization

Madhurya Chandel madhurya.svnit at gmail.com
Mon Dec 25 12:33:23 CET 2017


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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