[Pw_forum] Does number of atoms change after optimization

[Som Narayan]

In input script you have given conventional unit cell, and all calculation
 in pwscf are done via primitive unit cell. So in output script it is
primitive unit cell. No need to worry, just take optimised coordinate from
out put...

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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