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.sv...@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* _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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